Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g03/amd64/g03/l1.exe /scratch/lfs/pengfei/QM/1OKL/Gau-19867.inp -scrdir=/scratch/lfs/pengfei/QM/1OKL/ Entering Link 1 = /apps/gaussian/g03/amd64/g03/l1.exe PID= 19868. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevE.01 11-Sep-2007 7-Apr-2015 ****************************************** %Chk=1OKL_large_mk.chk %Mem=6000MB %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G* Integral=(Grid=UltraFine) Opt Pop(MK,ReadRadii) SCF=XQ C IOp(6/33=2) ---------------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,8=3,13=1,38=5/2,8; 6/7=2,8=2,9=2,10=2,15=8,20=101,28=1,33=2/1,2; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,15=8,19=2,20=101,28=1,33=2/1,2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,8=3,13=1,38=5/2,8; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,15=8,19=2,20=101,28=1,33=2/1,2; 99/9=1/99; --- CLR --- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 H 0 -12.535 2.492 10.764 C -1 -12.569 1.499 11.213 H 0 -12.112 1.611 12.196 H 0 -13.583 1.121 11.344 C -1 -11.67 0.562 10.409 O -1 -11.474 0.764 9.204 N -1 -11.07 -0.411 11.09 H 0 -11.247 -0.508 12.081 C -1 -10.182 -1.384 10.459 H 0 -10.5 -1.569 9.432 C -1 -8.738 -0.869 10.443 H 0 -8.075 -1.578 9.947 H 0 -8.765 0.052 9.875 C -1 -8.217 -0.552 11.833 N -1 -8.407 0.675 12.316 H 0 -8.864 1.421 11.811 C -1 -7.926 0.778 13.583 H 0 -7.949 1.655 14.21 N -1 -7.409 -0.432 13.92 C -1 -7.572 -1.281 12.857 H 0 -7.293 -2.321 12.804 C -1 -10.268 -2.695 11.232 O -1 -10.977 -2.784 12.236 N -1 -9.551 -3.709 10.763 H 0 -8.974 -3.581 9.944 C -1 -9.567 -5.022 11.394 H 0 -10.098 -4.975 12.345 H 0 -10.056 -5.748 10.745 C -1 -8.148 -5.522 11.627 O -1 -7.187 -4.959 11.105 N -1 -8.044 -6.591 12.409 H 0 -8.884 -6.963 12.831 C -1 -6.79 -7.292 12.687 H 0 -6.023 -7.049 11.952 C -1 -6.286 -7.042 14.112 H 0 -7.032 -7.386 14.831 H 0 -5.376 -7.621 14.266 C -1 -6.006 -5.584 14.379 N -1 -4.755 -5.137 14.269 H 0 -3.955 -5.716 14.055 C -1 -4.707 -3.799 14.496 H 0 -3.816 -3.187 14.507 N -1 -5.97 -3.385 14.76 C -1 -6.799 -4.466 14.694 H 0 -7.869 -4.468 14.843 C -1 -7.254 -8.739 12.545 O -1 -8.341 -9.081 13.015 N -1 -6.489 -9.569 11.848 H 0 -5.609 -9.26 11.461 C -1 -6.893 -10.956 11.654 H 0 -7.498 -11.279 12.501 H 0 -7.503 -11.06 10.757 H 0 -6.032 -11.624 11.619 H 0 -12.514 -5.695 14.967 C -1 -12.775 -4.77 14.453 H 0 -12.146 -4.628 13.574 H 0 -13.814 -4.821 14.127 C -1 -12.593 -3.598 15.411 O -1 -13.017 -3.664 16.57 N -1 -11.975 -2.526 14.926 H 0 -11.648 -2.525 13.971 C -1 -11.752 -1.333 15.731 H 0 -12.185 -1.452 16.722 C -1 -10.256 -1.073 15.92 H 0 -9.787 -1.057 14.938 H 0 -10.107 -0.1 16.382 C -1 -9.583 -2.125 16.767 N -1 -8.26 -2.236 16.697 C -1 -7.823 -3.265 17.474 H 0 -6.844 -3.336 17.841 N -1 -8.907 -3.822 18.053 H 0 -8.882 -4.529 18.77 C -1 -10.017 -3.14 17.643 H 0 -11.031 -3.327 17.953 C -1 -12.373 -0.113 15.086 O -1 -12.005 0.257 13.96 N -1 -13.341 0.484 15.775 H 0 -13.622 0.114 16.672 C -1 -13.99 1.695 15.293 H 0 -13.804 1.842 14.229 H 0 -15.069 1.643 15.442 H 0 -13.531 2.511 15.851 Zn -1 -6.666 -1.692 15.446 C -1 -5.267 2.011 15.709 C -1 -4.551 1.523 14.598 C -1 -4.085 2.433 13.654 C -1 -4.327 3.804 13.81 C -1 -5.037 4.365 14.897 C -1 -5.294 5.766 15.074 C -1 -6.016 6.186 16.207 C -1 -6.491 5.276 17.166 C -1 -6.233 3.905 16.983 C -1 -5.513 3.424 15.865 N -1 -4.782 6.764 14.034 C -1 -3.576 6.86 14.11 C -1 -5.469 6.622 12.9 S -1 -5.86 0.929 16.897 O -1 -7.349 1.047 16.967 O -1 -5.251 1.273 18.22 N -1 -5.486 -0.47 16.524 H 0 -5.04 -0.618 15.804 H 0 -5.355 5.72 12.563 H 0 -6.41 6.787 13.069 H 0 -5.143 7.256 12.242 H 0 -3.331 7.169 14.996 H 0 -3.171 5.994 13.947 H 0 -3.259 7.494 13.448 H 0 -6.558 3.272 17.642 H 0 -6.987 5.587 17.939 H 0 -6.191 7.132 16.329 H 0 -3.986 4.406 13.13 H 0 -3.589 2.116 12.883 H 0 -4.386 0.573 14.493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X2 R(2,-1) -12.569 Frozen ! ! Y2 R(2,-2) 1.499 Frozen ! ! Z2 R(2,-3) 11.213 Frozen ! ! X5 R(5,-1) -11.67 Frozen ! ! Y5 R(5,-2) 0.562 Frozen ! ! Z5 R(5,-3) 10.409 Frozen ! ! X6 R(6,-1) -11.474 Frozen ! ! Y6 R(6,-2) 0.764 Frozen ! ! Z6 R(6,-3) 9.204 Frozen ! ! X7 R(7,-1) -11.07 Frozen ! ! Y7 R(7,-2) -0.411 Frozen ! ! Z7 R(7,-3) 11.09 Frozen ! ! X9 R(9,-1) -10.182 Frozen ! ! Y9 R(9,-2) -1.384 Frozen ! ! Z9 R(9,-3) 10.459 Frozen ! ! X11 R(11,-1) -8.738 Frozen ! ! Y11 R(11,-2) -0.869 Frozen ! ! Z11 R(11,-3) 10.443 Frozen ! ! X14 R(14,-1) -8.217 Frozen ! ! Y14 R(14,-2) -0.552 Frozen ! ! Z14 R(14,-3) 11.833 Frozen ! ! X15 R(15,-1) -8.407 Frozen ! ! Y15 R(15,-2) 0.675 Frozen ! ! Z15 R(15,-3) 12.316 Frozen ! ! X17 R(17,-1) -7.926 Frozen ! ! Y17 R(17,-2) 0.778 Frozen ! ! Z17 R(17,-3) 13.583 Frozen ! ! X19 R(19,-1) -7.409 Frozen ! ! Y19 R(19,-2) -0.432 Frozen ! ! Z19 R(19,-3) 13.92 Frozen ! ! X20 R(20,-1) -7.572 Frozen ! ! Y20 R(20,-2) -1.281 Frozen ! ! Z20 R(20,-3) 12.857 Frozen ! ! X22 R(22,-1) -10.268 Frozen ! ! Y22 R(22,-2) -2.695 Frozen ! ! Z22 R(22,-3) 11.232 Frozen ! ! X23 R(23,-1) -10.977 Frozen ! ! Y23 R(23,-2) -2.784 Frozen ! ! Z23 R(23,-3) 12.236 Frozen ! ! X24 R(24,-1) -9.551 Frozen ! ! Y24 R(24,-2) -3.709 Frozen ! ! Z24 R(24,-3) 10.763 Frozen ! ! X26 R(26,-1) -9.567 Frozen ! ! Y26 R(26,-2) -5.022 Frozen ! ! Z26 R(26,-3) 11.394 Frozen ! ! X29 R(29,-1) -8.148 Frozen ! ! Y29 R(29,-2) -5.522 Frozen ! ! Z29 R(29,-3) 11.627 Frozen ! ! X30 R(30,-1) -7.187 Frozen ! ! Y30 R(30,-2) -4.959 Frozen ! ! Z30 R(30,-3) 11.105 Frozen ! ! X31 R(31,-1) -8.044 Frozen ! ! Y31 R(31,-2) -6.591 Frozen ! ! Z31 R(31,-3) 12.409 Frozen ! ! X33 R(33,-1) -6.79 Frozen ! ! Y33 R(33,-2) -7.292 Frozen ! ! Z33 R(33,-3) 12.687 Frozen ! ! X35 R(35,-1) -6.286 Frozen ! ! Y35 R(35,-2) -7.042 Frozen ! ! Z35 R(35,-3) 14.112 Frozen ! ! X38 R(38,-1) -6.006 Frozen ! ! Y38 R(38,-2) -5.584 Frozen ! ! Z38 R(38,-3) 14.379 Frozen ! ! X39 R(39,-1) -4.755 Frozen ! ! Y39 R(39,-2) -5.137 Frozen ! ! Z39 R(39,-3) 14.269 Frozen ! ! X41 R(41,-1) -4.707 Frozen ! ! Y41 R(41,-2) -3.799 Frozen ! ! Z41 R(41,-3) 14.496 Frozen ! ! X43 R(43,-1) -5.97 Frozen ! ! Y43 R(43,-2) -3.385 Frozen ! ! Z43 R(43,-3) 14.76 Frozen ! ! X44 R(44,-1) -6.799 Frozen ! ! Y44 R(44,-2) -4.466 Frozen ! ! Z44 R(44,-3) 14.694 Frozen ! ! X46 R(46,-1) -7.254 Frozen ! ! Y46 R(46,-2) -8.739 Frozen ! ! Z46 R(46,-3) 12.545 Frozen ! ! X47 R(47,-1) -8.341 Frozen ! ! Y47 R(47,-2) -9.081 Frozen ! ! Z47 R(47,-3) 13.015 Frozen ! ! X48 R(48,-1) -6.489 Frozen ! ! Y48 R(48,-2) -9.569 Frozen ! ! Z48 R(48,-3) 11.848 Frozen ! ! X50 R(50,-1) -6.893 Frozen ! ! Y50 R(50,-2) -10.956 Frozen ! ! Z50 R(50,-3) 11.654 Frozen ! ! X55 R(55,-1) -12.775 Frozen ! ! Y55 R(55,-2) -4.77 Frozen ! ! Z55 R(55,-3) 14.453 Frozen ! ! X58 R(58,-1) -12.593 Frozen ! ! Y58 R(58,-2) -3.598 Frozen ! ! Z58 R(58,-3) 15.411 Frozen ! ! X59 R(59,-1) -13.017 Frozen ! ! Y59 R(59,-2) -3.664 Frozen ! ! Z59 R(59,-3) 16.57 Frozen ! ! X60 R(60,-1) -11.975 Frozen ! ! Y60 R(60,-2) -2.526 Frozen ! ! Z60 R(60,-3) 14.926 Frozen ! ! X62 R(62,-1) -11.752 Frozen ! ! Y62 R(62,-2) -1.333 Frozen ! ! Z62 R(62,-3) 15.731 Frozen ! ! X64 R(64,-1) -10.256 Frozen ! ! Y64 R(64,-2) -1.073 Frozen ! ! Z64 R(64,-3) 15.92 Frozen ! ! X67 R(67,-1) -9.583 Frozen ! ! Y67 R(67,-2) -2.125 Frozen ! ! Z67 R(67,-3) 16.767 Frozen ! ! X68 R(68,-1) -8.26 Frozen ! ! Y68 R(68,-2) -2.236 Frozen ! ! Z68 R(68,-3) 16.697 Frozen ! ! X69 R(69,-1) -7.823 Frozen ! ! Y69 R(69,-2) -3.265 Frozen ! ! Z69 R(69,-3) 17.474 Frozen ! ! X71 R(71,-1) -8.907 Frozen ! ! Y71 R(71,-2) -3.822 Frozen ! ! Z71 R(71,-3) 18.053 Frozen ! ! X73 R(73,-1) -10.017 Frozen ! ! Y73 R(73,-2) -3.14 Frozen ! ! Z73 R(73,-3) 17.643 Frozen ! ! X75 R(75,-1) -12.373 Frozen ! ! Y75 R(75,-2) -0.113 Frozen ! ! Z75 R(75,-3) 15.086 Frozen ! ! X76 R(76,-1) -12.005 Frozen ! ! Y76 R(76,-2) 0.257 Frozen ! ! Z76 R(76,-3) 13.96 Frozen ! ! X77 R(77,-1) -13.341 Frozen ! ! Y77 R(77,-2) 0.484 Frozen ! ! Z77 R(77,-3) 15.775 Frozen ! ! X79 R(79,-1) -13.99 Frozen ! ! Y79 R(79,-2) 1.695 Frozen ! ! Z79 R(79,-3) 15.293 Frozen ! ! X83 R(83,-1) -6.666 Frozen ! ! Y83 R(83,-2) -1.692 Frozen ! ! Z83 R(83,-3) 15.446 Frozen ! ! X84 R(84,-1) -5.267 Frozen ! ! Y84 R(84,-2) 2.011 Frozen ! ! Z84 R(84,-3) 15.709 Frozen ! ! X85 R(85,-1) -4.551 Frozen ! ! Y85 R(85,-2) 1.523 Frozen ! ! Z85 R(85,-3) 14.598 Frozen ! ! X86 R(86,-1) -4.085 Frozen ! ! Y86 R(86,-2) 2.433 Frozen ! ! Z86 R(86,-3) 13.654 Frozen ! ! X87 R(87,-1) -4.327 Frozen ! ! Y87 R(87,-2) 3.804 Frozen ! ! Z87 R(87,-3) 13.81 Frozen ! ! X88 R(88,-1) -5.037 Frozen ! ! Y88 R(88,-2) 4.365 Frozen ! ! Z88 R(88,-3) 14.897 Frozen ! ! X89 R(89,-1) -5.294 Frozen ! ! Y89 R(89,-2) 5.766 Frozen ! ! Z89 R(89,-3) 15.074 Frozen ! ! X90 R(90,-1) -6.016 Frozen ! ! Y90 R(90,-2) 6.186 Frozen ! ! Z90 R(90,-3) 16.207 Frozen ! ! X91 R(91,-1) -6.491 Frozen ! ! Y91 R(91,-2) 5.276 Frozen ! ! Z91 R(91,-3) 17.166 Frozen ! ! X92 R(92,-1) -6.233 Frozen ! ! Y92 R(92,-2) 3.905 Frozen ! ! Z92 R(92,-3) 16.983 Frozen ! ! X93 R(93,-1) -5.513 Frozen ! ! Y93 R(93,-2) 3.424 Frozen ! ! Z93 R(93,-3) 15.865 Frozen ! ! X94 R(94,-1) -4.782 Frozen ! ! Y94 R(94,-2) 6.764 Frozen ! ! Z94 R(94,-3) 14.034 Frozen ! ! X95 R(95,-1) -3.576 Frozen ! ! Y95 R(95,-2) 6.86 Frozen ! ! Z95 R(95,-3) 14.11 Frozen ! ! X96 R(96,-1) -5.469 Frozen ! ! Y96 R(96,-2) 6.622 Frozen ! ! Z96 R(96,-3) 12.9 Frozen ! ! X97 R(97,-1) -5.86 Frozen ! ! Y97 R(97,-2) 0.929 Frozen ! ! Z97 R(97,-3) 16.897 Frozen ! ! X98 R(98,-1) -7.349 Frozen ! ! Y98 R(98,-2) 1.047 Frozen ! ! Z98 R(98,-3) 16.967 Frozen ! ! X99 R(99,-1) -5.251 Frozen ! ! Y99 R(99,-2) 1.273 Frozen ! ! Z99 R(99,-3) 18.22 Frozen ! ! X100 R(100,-1) -5.486 Frozen ! ! Y100 R(100,-2) -0.47 Frozen ! ! Z100 R(100,-3) 16.524 Frozen ! ! R1 R(1,2) 1.0903 estimate D2E/DX2 ! ! R2 R(2,3) 1.0898 estimate D2E/DX2 ! ! R3 R(2,4) 1.0901 estimate D2E/DX2 ! ! R4 R(7,8) 1.0113 estimate D2E/DX2 ! ! R5 R(9,10) 1.0909 estimate D2E/DX2 ! ! R6 R(11,12) 1.0901 estimate D2E/DX2 ! ! R7 R(11,13) 1.0824 estimate D2E/DX2 ! ! R8 R(15,16) 1.0101 estimate D2E/DX2 ! ! R9 R(17,18) 1.0783 estimate D2E/DX2 ! ! R10 R(20,21) 1.0781 estimate D2E/DX2 ! ! R11 R(23,61) 1.8782 estimate D2E/DX2 ! ! R12 R(24,25) 1.01 estimate D2E/DX2 ! ! R13 R(26,27) 1.0902 estimate D2E/DX2 ! ! R14 R(26,28) 1.0897 estimate D2E/DX2 ! ! R15 R(31,32) 1.011 estimate D2E/DX2 ! ! R16 R(33,34) 1.0898 estimate D2E/DX2 ! ! R17 R(35,36) 1.0917 estimate D2E/DX2 ! ! R18 R(35,37) 1.0895 estimate D2E/DX2 ! ! R19 R(39,40) 1.0105 estimate D2E/DX2 ! ! R20 R(41,42) 1.081 estimate D2E/DX2 ! ! R21 R(44,45) 1.0803 estimate D2E/DX2 ! ! R22 R(48,49) 1.0098 estimate D2E/DX2 ! ! R23 R(50,51) 1.0898 estimate D2E/DX2 ! ! R24 R(50,52) 1.0897 estimate D2E/DX2 ! ! R25 R(50,53) 1.0903 estimate D2E/DX2 ! ! R26 R(54,55) 1.0899 estimate D2E/DX2 ! ! R27 R(55,56) 1.0902 estimate D2E/DX2 ! ! R28 R(55,57) 1.0901 estimate D2E/DX2 ! ! R29 R(60,61) 1.0094 estimate D2E/DX2 ! ! R30 R(62,63) 1.088 estimate D2E/DX2 ! ! R31 R(64,65) 1.0884 estimate D2E/DX2 ! ! R32 R(64,66) 1.0874 estimate D2E/DX2 ! ! R33 R(69,70) 1.0479 estimate D2E/DX2 ! ! R34 R(71,72) 1.0073 estimate D2E/DX2 ! ! R35 R(73,74) 1.0767 estimate D2E/DX2 ! ! R36 R(77,78) 1.0102 estimate D2E/DX2 ! ! R37 R(79,80) 1.0901 estimate D2E/DX2 ! ! R38 R(79,81) 1.0905 estimate D2E/DX2 ! ! R39 R(79,82) 1.0899 estimate D2E/DX2 ! ! R40 R(83,101) 1.9813 estimate D2E/DX2 ! ! R41 R(85,113) 0.9699 estimate D2E/DX2 ! ! R42 R(86,112) 0.97 estimate D2E/DX2 ! ! R43 R(87,111) 0.9701 estimate D2E/DX2 ! ! R44 R(90,110) 0.9698 estimate D2E/DX2 ! ! R45 R(91,109) 0.9697 estimate D2E/DX2 ! ! R46 R(92,108) 0.9698 estimate D2E/DX2 ! ! R47 R(95,105) 0.9698 estimate D2E/DX2 ! ! R48 R(95,106) 0.9698 estimate D2E/DX2 ! ! R49 R(95,107) 0.9699 estimate D2E/DX2 ! ! R50 R(96,102) 0.9696 estimate D2E/DX2 ! ! R51 R(96,103) 0.9702 estimate D2E/DX2 ! ! R52 R(96,104) 0.9702 estimate D2E/DX2 ! ! R53 R(100,101) 0.8598 estimate D2E/DX2 ! ! A1 A(1,2,3) 105.3534 estimate D2E/DX2 ! ! A2 A(1,2,4) 113.2231 estimate D2E/DX2 ! ! A3 A(1,2,5) 108.8812 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5008 estimate D2E/DX2 ! ! A5 A(3,2,5) 106.9207 estimate D2E/DX2 ! ! A6 A(4,2,5) 113.4577 estimate D2E/DX2 ! ! A7 A(5,7,8) 119.5196 estimate D2E/DX2 ! ! A8 A(8,7,9) 117.7636 estimate D2E/DX2 ! ! A9 A(7,9,10) 110.026 estimate D2E/DX2 ! ! A10 A(10,9,11) 108.7649 estimate D2E/DX2 ! ! A11 A(10,9,22) 108.3669 estimate D2E/DX2 ! ! A12 A(9,11,12) 111.0456 estimate D2E/DX2 ! ! A13 A(9,11,13) 105.5333 estimate D2E/DX2 ! ! A14 A(12,11,13) 109.2582 estimate D2E/DX2 ! ! A15 A(12,11,14) 110.1052 estimate D2E/DX2 ! ! A16 A(13,11,14) 108.1438 estimate D2E/DX2 ! ! A17 A(14,15,16) 124.2937 estimate D2E/DX2 ! ! A18 A(16,15,17) 124.7627 estimate D2E/DX2 ! ! A19 A(15,17,18) 126.5928 estimate D2E/DX2 ! ! A20 A(18,17,19) 126.0408 estimate D2E/DX2 ! ! A21 A(14,20,21) 125.4705 estimate D2E/DX2 ! ! A22 A(19,20,21) 127.2363 estimate D2E/DX2 ! ! A23 A(22,24,25) 119.8842 estimate D2E/DX2 ! ! A24 A(25,24,26) 118.146 estimate D2E/DX2 ! ! A25 A(24,26,27) 110.14 estimate D2E/DX2 ! ! A26 A(24,26,28) 110.3303 estimate D2E/DX2 ! ! A27 A(27,26,28) 109.2497 estimate D2E/DX2 ! ! A28 A(27,26,29) 109.5496 estimate D2E/DX2 ! ! A29 A(28,26,29) 106.8942 estimate D2E/DX2 ! ! A30 A(29,31,32) 118.4717 estimate D2E/DX2 ! ! A31 A(32,31,33) 117.1594 estimate D2E/DX2 ! ! A32 A(31,33,34) 111.6049 estimate D2E/DX2 ! ! A33 A(34,33,35) 111.0642 estimate D2E/DX2 ! ! A34 A(34,33,46) 111.2626 estimate D2E/DX2 ! ! A35 A(33,35,36) 109.656 estimate D2E/DX2 ! ! A36 A(33,35,37) 108.6339 estimate D2E/DX2 ! ! A37 A(36,35,37) 108.0711 estimate D2E/DX2 ! ! A38 A(36,35,38) 108.3506 estimate D2E/DX2 ! ! A39 A(37,35,38) 109.4871 estimate D2E/DX2 ! ! A40 A(38,39,40) 124.6344 estimate D2E/DX2 ! ! A41 A(40,39,41) 124.8895 estimate D2E/DX2 ! ! A42 A(39,41,42) 126.0617 estimate D2E/DX2 ! ! A43 A(42,41,43) 126.3902 estimate D2E/DX2 ! ! A44 A(38,44,45) 126.0064 estimate D2E/DX2 ! ! A45 A(43,44,45) 126.6417 estimate D2E/DX2 ! ! A46 A(46,48,49) 120.8268 estimate D2E/DX2 ! ! A47 A(49,48,50) 118.7978 estimate D2E/DX2 ! ! A48 A(48,50,51) 109.4169 estimate D2E/DX2 ! ! A49 A(48,50,52) 110.8251 estimate D2E/DX2 ! ! A50 A(48,50,53) 111.6164 estimate D2E/DX2 ! ! A51 A(51,50,52) 107.4993 estimate D2E/DX2 ! ! A52 A(51,50,53) 106.3643 estimate D2E/DX2 ! ! A53 A(52,50,53) 110.9251 estimate D2E/DX2 ! ! A54 A(54,55,56) 110.648 estimate D2E/DX2 ! ! A55 A(54,55,57) 109.2418 estimate D2E/DX2 ! ! A56 A(54,55,58) 109.116 estimate D2E/DX2 ! ! A57 A(56,55,57) 108.354 estimate D2E/DX2 ! ! A58 A(56,55,58) 109.733 estimate D2E/DX2 ! ! A59 A(57,55,58) 109.7333 estimate D2E/DX2 ! ! A60 A(58,60,61) 119.7807 estimate D2E/DX2 ! ! A61 A(61,60,62) 118.1983 estimate D2E/DX2 ! ! A62 A(60,62,63) 110.6668 estimate D2E/DX2 ! ! A63 A(63,62,64) 107.1682 estimate D2E/DX2 ! ! A64 A(63,62,75) 108.2453 estimate D2E/DX2 ! ! A65 A(62,64,65) 108.2013 estimate D2E/DX2 ! ! A66 A(62,64,66) 109.7853 estimate D2E/DX2 ! ! A67 A(65,64,66) 108.1287 estimate D2E/DX2 ! ! A68 A(65,64,67) 108.9358 estimate D2E/DX2 ! ! A69 A(66,64,67) 108.9189 estimate D2E/DX2 ! ! A70 A(68,69,70) 123.432 estimate D2E/DX2 ! ! A71 A(70,69,71) 124.9102 estimate D2E/DX2 ! ! A72 A(69,71,72) 125.1192 estimate D2E/DX2 ! ! A73 A(72,71,73) 125.7579 estimate D2E/DX2 ! ! A74 A(67,73,74) 126.4486 estimate D2E/DX2 ! ! A75 A(71,73,74) 126.3166 estimate D2E/DX2 ! ! A76 A(75,77,78) 119.878 estimate D2E/DX2 ! ! A77 A(78,77,79) 118.3325 estimate D2E/DX2 ! ! A78 A(77,79,80) 111.052 estimate D2E/DX2 ! ! A79 A(77,79,81) 110.8637 estimate D2E/DX2 ! ! A80 A(77,79,82) 105.3964 estimate D2E/DX2 ! ! A81 A(80,79,81) 107.9766 estimate D2E/DX2 ! ! A82 A(80,79,82) 109.0805 estimate D2E/DX2 ! ! A83 A(81,79,82) 112.4855 estimate D2E/DX2 ! ! A84 A(19,83,101) 95.4969 estimate D2E/DX2 ! ! A85 A(43,83,101) 103.9268 estimate D2E/DX2 ! ! A86 A(68,83,101) 131.0204 estimate D2E/DX2 ! ! A87 A(84,85,113) 120.7344 estimate D2E/DX2 ! ! A88 A(86,85,113) 120.6712 estimate D2E/DX2 ! ! A89 A(85,86,112) 119.7834 estimate D2E/DX2 ! ! A90 A(87,86,112) 119.7791 estimate D2E/DX2 ! ! A91 A(86,87,111) 117.939 estimate D2E/DX2 ! ! A92 A(88,87,111) 117.9719 estimate D2E/DX2 ! ! A93 A(89,90,110) 119.0054 estimate D2E/DX2 ! ! A94 A(91,90,110) 119.0137 estimate D2E/DX2 ! ! A95 A(90,91,109) 120.6241 estimate D2E/DX2 ! ! A96 A(92,91,109) 120.6634 estimate D2E/DX2 ! ! A97 A(91,92,108) 119.088 estimate D2E/DX2 ! ! A98 A(93,92,108) 119.0666 estimate D2E/DX2 ! ! A99 A(94,95,105) 109.5027 estimate D2E/DX2 ! ! A100 A(94,95,106) 109.5247 estimate D2E/DX2 ! ! A101 A(94,95,107) 109.5205 estimate D2E/DX2 ! ! A102 A(105,95,106) 109.4246 estimate D2E/DX2 ! ! A103 A(105,95,107) 109.4343 estimate D2E/DX2 ! ! A104 A(106,95,107) 109.4204 estimate D2E/DX2 ! ! A105 A(94,96,102) 109.5155 estimate D2E/DX2 ! ! A106 A(94,96,103) 109.4786 estimate D2E/DX2 ! ! A107 A(94,96,104) 109.5166 estimate D2E/DX2 ! ! A108 A(102,96,103) 109.4379 estimate D2E/DX2 ! ! A109 A(102,96,104) 109.4323 estimate D2E/DX2 ! ! A110 A(103,96,104) 109.4463 estimate D2E/DX2 ! ! A111 A(97,100,101) 119.9774 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -28.3661 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 148.0073 estimate D2E/DX2 ! ! D3 D(3,2,5,6) -141.7279 estimate D2E/DX2 ! ! D4 D(3,2,5,7) 34.6455 estimate D2E/DX2 ! ! D5 D(4,2,5,6) 98.6967 estimate D2E/DX2 ! ! D6 D(4,2,5,7) -84.9299 estimate D2E/DX2 ! ! D7 D(2,5,7,8) 1.7125 estimate D2E/DX2 ! ! D8 D(6,5,7,8) 177.9769 estimate D2E/DX2 ! ! D9 D(5,7,9,10) -31.49 estimate D2E/DX2 ! ! D10 D(8,7,9,10) 146.8017 estimate D2E/DX2 ! ! D11 D(8,7,9,11) -92.9556 estimate D2E/DX2 ! ! D12 D(8,7,9,22) 28.3219 estimate D2E/DX2 ! ! D13 D(7,9,11,12) -178.333 estimate D2E/DX2 ! ! D14 D(7,9,11,13) -60.0552 estimate D2E/DX2 ! ! D15 D(10,9,11,12) -57.34 estimate D2E/DX2 ! ! D16 D(10,9,11,13) 60.9378 estimate D2E/DX2 ! ! D17 D(10,9,11,14) 178.6851 estimate D2E/DX2 ! ! D18 D(22,9,11,12) 61.3921 estimate D2E/DX2 ! ! D19 D(22,9,11,13) 179.6699 estimate D2E/DX2 ! ! D20 D(10,9,22,23) -121.4869 estimate D2E/DX2 ! ! D21 D(10,9,22,24) 58.3312 estimate D2E/DX2 ! ! D22 D(12,11,14,15) 146.2978 estimate D2E/DX2 ! ! D23 D(12,11,14,20) -36.6588 estimate D2E/DX2 ! ! D24 D(13,11,14,15) 26.9861 estimate D2E/DX2 ! ! D25 D(13,11,14,20) -155.9705 estimate D2E/DX2 ! ! D26 D(11,14,15,16) -1.1012 estimate D2E/DX2 ! ! D27 D(20,14,15,16) -178.9427 estimate D2E/DX2 ! ! D28 D(11,14,20,21) 1.1573 estimate D2E/DX2 ! ! D29 D(15,14,20,21) 178.4499 estimate D2E/DX2 ! ! D30 D(14,15,17,18) -179.9193 estimate D2E/DX2 ! ! D31 D(16,15,17,18) -1.0174 estimate D2E/DX2 ! ! D32 D(16,15,17,19) 178.9053 estimate D2E/DX2 ! ! D33 D(18,17,19,20) 179.9539 estimate D2E/DX2 ! ! D34 D(18,17,19,83) 12.2223 estimate D2E/DX2 ! ! D35 D(17,19,20,21) -178.412 estimate D2E/DX2 ! ! D36 D(83,19,20,21) -5.1435 estimate D2E/DX2 ! ! D37 D(17,19,83,101) -67.2494 estimate D2E/DX2 ! ! D38 D(20,19,83,101) 124.7214 estimate D2E/DX2 ! ! D39 D(9,22,24,25) 1.1406 estimate D2E/DX2 ! ! D40 D(23,22,24,25) -179.0461 estimate D2E/DX2 ! ! D41 D(22,24,26,27) -9.0759 estimate D2E/DX2 ! ! D42 D(22,24,26,28) 111.6125 estimate D2E/DX2 ! ! D43 D(25,24,26,27) 171.0364 estimate D2E/DX2 ! ! D44 D(25,24,26,28) -68.2753 estimate D2E/DX2 ! ! D45 D(25,24,26,29) 49.7892 estimate D2E/DX2 ! ! D46 D(27,26,29,30) -133.7454 estimate D2E/DX2 ! ! D47 D(27,26,29,31) 46.765 estimate D2E/DX2 ! ! D48 D(28,26,29,30) 107.9941 estimate D2E/DX2 ! ! D49 D(28,26,29,31) -71.4955 estimate D2E/DX2 ! ! D50 D(26,29,31,32) -3.3581 estimate D2E/DX2 ! ! D51 D(30,29,31,32) 177.1694 estimate D2E/DX2 ! ! D52 D(29,31,33,34) -18.2017 estimate D2E/DX2 ! ! D53 D(32,31,33,34) 160.6098 estimate D2E/DX2 ! ! D54 D(32,31,33,35) -73.8741 estimate D2E/DX2 ! ! D55 D(32,31,33,46) 42.7683 estimate D2E/DX2 ! ! D56 D(31,33,35,36) 59.8444 estimate D2E/DX2 ! ! D57 D(31,33,35,37) 177.7525 estimate D2E/DX2 ! ! D58 D(34,33,35,36) -174.3452 estimate D2E/DX2 ! ! D59 D(34,33,35,37) -56.4372 estimate D2E/DX2 ! ! D60 D(34,33,35,38) 64.9736 estimate D2E/DX2 ! ! D61 D(46,33,35,36) -50.7538 estimate D2E/DX2 ! ! D62 D(46,33,35,37) 67.1542 estimate D2E/DX2 ! ! D63 D(34,33,46,47) -159.8701 estimate D2E/DX2 ! ! D64 D(34,33,46,48) 16.5662 estimate D2E/DX2 ! ! D65 D(36,35,38,39) 141.3776 estimate D2E/DX2 ! ! D66 D(36,35,38,44) -41.7033 estimate D2E/DX2 ! ! D67 D(37,35,38,39) 23.7288 estimate D2E/DX2 ! ! D68 D(37,35,38,44) -159.3522 estimate D2E/DX2 ! ! D69 D(35,38,39,40) -2.7997 estimate D2E/DX2 ! ! D70 D(44,38,39,40) 179.482 estimate D2E/DX2 ! ! D71 D(35,38,44,45) 2.0653 estimate D2E/DX2 ! ! D72 D(39,38,44,45) 179.2557 estimate D2E/DX2 ! ! D73 D(38,39,41,42) 177.5752 estimate D2E/DX2 ! ! D74 D(40,39,41,42) -1.9035 estimate D2E/DX2 ! ! D75 D(40,39,41,43) -179.4151 estimate D2E/DX2 ! ! D76 D(42,41,43,44) -177.6056 estimate D2E/DX2 ! ! D77 D(42,41,43,83) -8.4241 estimate D2E/DX2 ! ! D78 D(41,43,44,45) -179.2105 estimate D2E/DX2 ! ! D79 D(83,43,44,45) 10.0275 estimate D2E/DX2 ! ! D80 D(41,43,83,101) -2.9239 estimate D2E/DX2 ! ! D81 D(44,43,83,101) 165.307 estimate D2E/DX2 ! ! D82 D(33,46,48,49) 2.6905 estimate D2E/DX2 ! ! D83 D(47,46,48,49) 179.0261 estimate D2E/DX2 ! ! D84 D(46,48,50,51) -29.1036 estimate D2E/DX2 ! ! D85 D(46,48,50,52) 89.2679 estimate D2E/DX2 ! ! D86 D(46,48,50,53) -146.5559 estimate D2E/DX2 ! ! D87 D(49,48,50,51) 149.5083 estimate D2E/DX2 ! ! D88 D(49,48,50,52) -92.1202 estimate D2E/DX2 ! ! D89 D(49,48,50,53) 32.0561 estimate D2E/DX2 ! ! D90 D(54,55,58,59) -45.4204 estimate D2E/DX2 ! ! D91 D(54,55,58,60) 135.1199 estimate D2E/DX2 ! ! D92 D(56,55,58,59) -166.8071 estimate D2E/DX2 ! ! D93 D(56,55,58,60) 13.7332 estimate D2E/DX2 ! ! D94 D(57,55,58,59) 74.2411 estimate D2E/DX2 ! ! D95 D(57,55,58,60) -105.2185 estimate D2E/DX2 ! ! D96 D(55,58,60,61) -0.5639 estimate D2E/DX2 ! ! D97 D(59,58,60,61) 179.9914 estimate D2E/DX2 ! ! D98 D(58,60,62,63) -2.0031 estimate D2E/DX2 ! ! D99 D(61,60,62,63) 177.8002 estimate D2E/DX2 ! ! D100 D(61,60,62,64) -63.3837 estimate D2E/DX2 ! ! D101 D(61,60,62,75) 57.4403 estimate D2E/DX2 ! ! D102 D(60,62,64,65) 53.1397 estimate D2E/DX2 ! ! D103 D(60,62,64,66) 170.9387 estimate D2E/DX2 ! ! D104 D(63,62,64,65) 174.0447 estimate D2E/DX2 ! ! D105 D(63,62,64,66) -68.1562 estimate D2E/DX2 ! ! D106 D(63,62,64,67) 53.4861 estimate D2E/DX2 ! ! D107 D(75,62,64,65) -69.2949 estimate D2E/DX2 ! ! D108 D(75,62,64,66) 48.5042 estimate D2E/DX2 ! ! D109 D(63,62,75,76) 177.6152 estimate D2E/DX2 ! ! D110 D(63,62,75,77) -4.5154 estimate D2E/DX2 ! ! D111 D(65,64,67,68) 41.0785 estimate D2E/DX2 ! ! D112 D(65,64,67,73) -135.4991 estimate D2E/DX2 ! ! D113 D(66,64,67,68) -76.6529 estimate D2E/DX2 ! ! D114 D(66,64,67,73) 106.7696 estimate D2E/DX2 ! ! D115 D(64,67,73,74) -4.9625 estimate D2E/DX2 ! ! D116 D(68,67,73,74) 178.1784 estimate D2E/DX2 ! ! D117 D(67,68,69,70) -157.7209 estimate D2E/DX2 ! ! D118 D(83,68,69,70) 36.1413 estimate D2E/DX2 ! ! D119 D(67,68,83,101) 122.3031 estimate D2E/DX2 ! ! D120 D(69,68,83,101) -78.1016 estimate D2E/DX2 ! ! D121 D(68,69,71,72) -171.8797 estimate D2E/DX2 ! ! D122 D(70,69,71,72) -14.5463 estimate D2E/DX2 ! ! D123 D(70,69,71,73) 157.1081 estimate D2E/DX2 ! ! D124 D(69,71,73,74) -178.1584 estimate D2E/DX2 ! ! D125 D(72,71,73,67) 171.9167 estimate D2E/DX2 ! ! D126 D(72,71,73,74) -6.571 estimate D2E/DX2 ! ! D127 D(62,75,77,78) -0.252 estimate D2E/DX2 ! ! D128 D(76,75,77,78) 177.5429 estimate D2E/DX2 ! ! D129 D(75,77,79,80) 17.0837 estimate D2E/DX2 ! ! D130 D(75,77,79,81) 137.1239 estimate D2E/DX2 ! ! D131 D(75,77,79,82) -100.9058 estimate D2E/DX2 ! ! D132 D(78,77,79,80) -164.8958 estimate D2E/DX2 ! ! D133 D(78,77,79,81) -44.8555 estimate D2E/DX2 ! ! D134 D(78,77,79,82) 77.1148 estimate D2E/DX2 ! ! D135 D(93,84,85,113) -179.9728 estimate D2E/DX2 ! ! D136 D(97,84,85,113) -0.0026 estimate D2E/DX2 ! ! D137 D(84,85,86,112) 179.9159 estimate D2E/DX2 ! ! D138 D(113,85,86,87) 179.951 estimate D2E/DX2 ! ! D139 D(113,85,86,112) -0.0735 estimate D2E/DX2 ! ! D140 D(85,86,87,111) -179.9725 estimate D2E/DX2 ! ! D141 D(112,86,87,88) -179.9309 estimate D2E/DX2 ! ! D142 D(112,86,87,111) 0.0519 estimate D2E/DX2 ! ! D143 D(111,87,88,89) -0.016 estimate D2E/DX2 ! ! D144 D(111,87,88,93) -179.9877 estimate D2E/DX2 ! ! D145 D(88,89,90,110) 179.999 estimate D2E/DX2 ! ! D146 D(94,89,90,110) -0.0511 estimate D2E/DX2 ! ! D147 D(89,90,91,109) -179.9543 estimate D2E/DX2 ! ! D148 D(110,90,91,92) -179.973 estimate D2E/DX2 ! ! D149 D(110,90,91,109) 0.0245 estimate D2E/DX2 ! ! D150 D(90,91,92,108) 179.9667 estimate D2E/DX2 ! ! D151 D(109,91,92,93) 179.9694 estimate D2E/DX2 ! ! D152 D(109,91,92,108) -0.0308 estimate D2E/DX2 ! ! D153 D(108,92,93,84) 0.017 estimate D2E/DX2 ! ! D154 D(108,92,93,88) 179.9931 estimate D2E/DX2 ! ! D155 D(89,94,95,105) -59.9982 estimate D2E/DX2 ! ! D156 D(89,94,95,106) 59.9967 estimate D2E/DX2 ! ! D157 D(89,94,95,107) 179.9974 estimate D2E/DX2 ! ! D158 D(96,94,95,105) 166.1711 estimate D2E/DX2 ! ! D159 D(96,94,95,106) -73.8339 estimate D2E/DX2 ! ! D160 D(96,94,95,107) 46.1668 estimate D2E/DX2 ! ! D161 D(89,94,96,102) -60.0154 estimate D2E/DX2 ! ! D162 D(89,94,96,103) 59.9755 estimate D2E/DX2 ! ! D163 D(89,94,96,104) 179.9773 estimate D2E/DX2 ! ! D164 D(95,94,96,102) 73.947 estimate D2E/DX2 ! ! D165 D(95,94,96,103) -166.0621 estimate D2E/DX2 ! ! D166 D(95,94,96,104) -46.0602 estimate D2E/DX2 ! ! D167 D(84,97,100,101) -0.0141 estimate D2E/DX2 ! ! D168 D(98,97,100,101) 119.5166 estimate D2E/DX2 ! ! D169 D(99,97,100,101) -119.4949 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 529 maximum allowed number of steps= 678. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.962239 5.834054 -2.765297 2 6 0 1.087338 5.522435 -2.194116 3 1 0 1.478441 4.928703 -1.368160 4 1 0 0.522848 6.358908 -1.781922 5 6 0 0.243343 4.584805 -3.054992 6 8 0 0.257868 4.684754 -4.288298 7 7 0 -0.427640 3.633467 -2.410611 8 1 0 -0.376973 3.584113 -1.401742 9 6 0 -1.276582 2.663456 -3.097495 10 1 0 -1.714559 3.115270 -3.988628 11 6 0 -0.463491 1.433234 -3.517087 12 1 0 -1.085216 0.718336 -4.056202 13 1 0 0.306867 1.806982 -4.179246 14 6 0 0.213314 0.753215 -2.340848 15 7 0 1.434212 1.157014 -1.992603 16 1 0 1.952495 1.880233 -2.470855 17 6 0 1.874549 0.483284 -0.897409 18 1 0 2.824501 0.610621 -0.403279 19 7 0 0.894628 -0.384255 -0.533971 20 6 0 -0.150723 -0.243954 -1.408554 21 1 0 -1.093297 -0.766807 -1.387811 22 6 0 -2.407566 2.256078 -2.160178 23 8 0 -2.465921 2.709747 -1.015889 24 7 0 -3.304085 1.405940 -2.645736 25 1 0 -3.203772 1.051483 -3.586146 26 6 0 -4.447553 0.959277 -1.861287 27 1 0 -4.345713 1.289934 -0.827428 28 1 0 -5.371672 1.359806 -2.277192 29 6 0 -4.565356 -0.558072 -1.901608 30 8 0 -3.907939 -1.220863 -2.702536 31 7 0 -5.420567 -1.084391 -1.031721 32 1 0 -5.886599 -0.467345 -0.380464 33 6 0 -5.759335 -2.506300 -0.963799 34 1 0 -5.490923 -3.027069 -1.882667 35 6 0 -5.143983 -3.194338 0.258938 36 1 0 -5.507303 -2.716478 1.170783 37 1 0 -5.465915 -4.235136 0.271478 38 6 0 -3.636739 -3.133771 0.259169 39 7 0 -2.949290 -4.180746 -0.197085 40 1 0 -3.363840 -5.046233 -0.513501 41 6 0 -1.616201 -3.923928 -0.165558 42 1 0 -0.829078 -4.610935 -0.443055 43 7 0 -1.453945 -2.672636 0.328612 44 6 0 -2.686164 -2.155002 0.600366 45 1 0 -2.900049 -1.171735 0.993488 46 6 0 -7.274142 -2.414077 -0.802165 47 8 0 -7.757883 -1.564803 -0.051058 48 7 0 -8.025966 -3.217916 -1.542799 49 1 0 -7.604801 -3.895889 -2.161363 50 6 0 -9.479533 -3.156889 -1.453141 51 1 0 -9.767545 -2.831803 -0.453575 52 1 0 -9.881336 -2.432934 -2.161638 53 1 0 -9.932523 -4.137768 -1.599587 54 1 0 -5.091026 2.882710 2.356581 55 6 0 -4.359239 3.468493 1.800445 56 1 0 -4.244976 3.080058 0.788265 57 1 0 -4.700843 4.501661 1.735107 58 6 0 -3.019941 3.414096 2.526939 59 8 0 -2.963854 3.574007 3.751151 60 7 0 -1.945374 3.200441 1.774616 61 1 0 -2.047682 3.076036 0.778116 62 6 0 -0.605073 3.142282 2.341373 63 1 0 -0.632760 3.329507 3.412779 64 6 0 0.013512 1.757207 2.140738 65 1 0 -0.047645 1.507522 1.083166 66 1 0 1.063343 1.778534 2.423182 67 6 0 -0.686058 0.684223 2.938452 68 7 0 -0.509082 -0.582999 2.577371 69 6 0 -1.252401 -1.413143 3.359596 70 1 0 -1.033400 -2.429027 3.494466 71 7 0 -1.921076 -0.643426 4.243313 72 1 0 -2.459563 -0.988747 5.021354 73 6 0 -1.592647 0.662832 4.017153 74 1 0 -1.941285 1.514084 4.576695 75 6 0 0.304229 4.170432 1.704078 76 8 0 0.532618 4.135784 0.484719 77 7 0 0.786167 5.107650 2.514950 78 1 0 0.534939 5.104277 3.493389 79 6 0 1.710707 6.128428 2.042421 80 1 0 1.696413 6.196327 0.954539 81 1 0 1.446960 7.107276 2.444217 82 1 0 2.697423 5.797184 2.365793 83 30 0 0.137141 -1.708691 0.929043 84 6 0 4.042473 -2.125507 0.369382 85 6 0 3.530463 -2.714379 -0.803733 86 6 0 4.331170 -2.737279 -1.941597 87 6 0 5.617808 -2.183737 -1.915258 88 6 0 6.196584 -1.577012 -0.776270 89 6 0 7.512454 -1.005576 -0.730149 90 6 0 7.962113 -0.432877 0.474507 91 6 0 7.162163 -0.404361 1.628921 92 6 0 5.874118 -0.967821 1.572839 93 6 0 5.368408 -1.557313 0.391127 94 7 0 8.389931 -1.030665 -1.982807 95 6 0 8.765785 -2.161858 -2.203183 96 6 0 7.890737 -0.197810 -2.896725 97 16 0 3.093828 -2.074134 1.794566 98 8 0 2.886394 -0.648004 2.193401 99 8 0 3.803789 -2.817483 2.882193 100 7 0 1.769846 -2.717851 1.532068 101 1 0 1.595010 -3.038898 0.753877 102 1 0 6.990815 -0.473852 -3.129340 103 1 0 7.869233 0.702712 -2.536356 104 1 0 8.448834 -0.214969 -3.690091 105 1 0 9.280031 -2.485221 -1.447214 106 1 0 7.997599 -2.737650 -2.340675 107 1 0 9.321128 -2.169725 -2.998306 108 1 0 5.317386 -0.951543 2.366804 109 1 0 7.491583 -0.004080 2.448386 110 1 0 8.850761 -0.046118 0.508384 111 1 0 6.144575 -2.219113 -2.729107 112 1 0 3.996378 -3.139500 -2.758346 113 1 0 2.638890 -3.095998 -0.818374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0481102 0.0253756 0.0225207 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11429.8904068963 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5023.97545337 A.U. after 16 cycles Convg = 0.5563D-08 -V/T = 2.0053 S**2 = 0.0000 QCSCF skips out because SCF is already converged. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -347.36910 -89.13672 -42.33683 -37.32119 -37.32082 Alpha occ. eigenvalues -- -37.31995 -19.22513 -19.22289 -19.21730 -19.19885 Alpha occ. eigenvalues -- -19.17300 -19.16669 -19.15043 -19.14026 -14.55215 Alpha occ. eigenvalues -- -14.51644 -14.51246 -14.51117 -14.47683 -14.47680 Alpha occ. eigenvalues -- -14.47603 -14.46486 -14.45476 -14.45333 -14.43091 Alpha occ. eigenvalues -- -14.42894 -14.36232 -14.35048 -10.40618 -10.39800 Alpha occ. eigenvalues -- -10.39560 -10.39304 -10.37136 -10.36977 -10.36297 Alpha occ. eigenvalues -- -10.36274 -10.35674 -10.35618 -10.35380 -10.34642 Alpha occ. eigenvalues -- -10.34154 -10.33796 -10.33602 -10.33170 -10.32187 Alpha occ. eigenvalues -- -10.32159 -10.32135 -10.31525 -10.30892 -10.30555 Alpha occ. eigenvalues -- -10.29348 -10.28296 -10.27801 -10.27452 -10.26554 Alpha occ. eigenvalues -- -10.26321 -10.26223 -10.25666 -10.25110 -10.24870 Alpha occ. eigenvalues -- -10.23848 -10.23559 -10.23468 -10.22843 -10.20419 Alpha occ. eigenvalues -- -10.18803 -8.16279 -6.12800 -6.12663 -6.12597 Alpha occ. eigenvalues -- -4.91631 -3.30844 -3.30710 -3.30547 -1.18351 Alpha occ. eigenvalues -- -1.15470 -1.14870 -1.14181 -1.13993 -1.13895 Alpha occ. eigenvalues -- -1.13258 -1.11925 -1.09659 -1.08940 -1.04818 Alpha occ. eigenvalues -- -1.04398 -1.04040 -1.03950 -1.03281 -1.01238 Alpha occ. eigenvalues -- -1.00525 -1.00384 -0.99801 -0.99501 -0.99060 Alpha occ. eigenvalues -- -0.98048 -0.93709 -0.93586 -0.90336 -0.88922 Alpha occ. eigenvalues -- -0.88767 -0.88485 -0.85975 -0.84934 -0.84494 Alpha occ. eigenvalues -- -0.83519 -0.82267 -0.81780 -0.81645 -0.80255 Alpha occ. eigenvalues -- -0.80107 -0.79164 -0.78865 -0.78566 -0.78308 Alpha occ. eigenvalues -- -0.75498 -0.75319 -0.74894 -0.74385 -0.73863 Alpha occ. eigenvalues -- -0.72818 -0.71451 -0.71151 -0.70337 -0.70250 Alpha occ. eigenvalues -- -0.69770 -0.69312 -0.69084 -0.68989 -0.68595 Alpha occ. eigenvalues -- -0.67859 -0.67025 -0.66706 -0.66241 -0.65935 Alpha occ. eigenvalues -- -0.65822 -0.63898 -0.62826 -0.62022 -0.61808 Alpha occ. eigenvalues -- -0.61477 -0.61430 -0.60517 -0.60157 -0.59420 Alpha occ. eigenvalues -- -0.58983 -0.58673 -0.58537 -0.58357 -0.57900 Alpha occ. eigenvalues -- -0.57814 -0.57693 -0.57569 -0.57434 -0.57201 Alpha occ. eigenvalues -- -0.56969 -0.56837 -0.56609 -0.56446 -0.55994 Alpha occ. eigenvalues -- -0.55802 -0.55534 -0.55347 -0.55250 -0.54604 Alpha occ. eigenvalues -- -0.54458 -0.54289 -0.54084 -0.53978 -0.53933 Alpha occ. eigenvalues -- -0.53637 -0.53430 -0.53237 -0.53148 -0.52701 Alpha occ. eigenvalues -- -0.52575 -0.52161 -0.51916 -0.51443 -0.51330 Alpha occ. eigenvalues -- -0.50836 -0.50349 -0.50198 -0.49989 -0.49796 Alpha occ. eigenvalues -- -0.49435 -0.49345 -0.48721 -0.48664 -0.48608 Alpha occ. eigenvalues -- -0.48307 -0.48256 -0.47900 -0.47856 -0.47752 Alpha occ. eigenvalues -- -0.47341 -0.46968 -0.46858 -0.46386 -0.46347 Alpha occ. eigenvalues -- -0.46037 -0.45418 -0.45143 -0.44992 -0.44944 Alpha occ. eigenvalues -- -0.44698 -0.44457 -0.44070 -0.43717 -0.43140 Alpha occ. eigenvalues -- -0.42494 -0.42112 -0.41910 -0.41057 -0.40824 Alpha occ. eigenvalues -- -0.40765 -0.38775 -0.38672 -0.38055 -0.37913 Alpha occ. eigenvalues -- -0.37790 -0.37218 -0.36731 -0.36476 -0.36436 Alpha occ. eigenvalues -- -0.35848 -0.35414 -0.35159 -0.34983 -0.34758 Alpha occ. eigenvalues -- -0.34181 -0.33710 -0.32995 -0.32658 -0.32368 Alpha occ. eigenvalues -- -0.32249 -0.31396 -0.31134 -0.30347 -0.30115 Alpha occ. eigenvalues -- -0.28154 -0.26877 -0.23596 Alpha virt. eigenvalues -- -0.13560 -0.11792 -0.11396 -0.09782 -0.09610 Alpha virt. eigenvalues -- -0.08834 -0.08311 -0.08222 -0.07379 -0.06990 Alpha virt. eigenvalues -- -0.06856 -0.06381 -0.06261 -0.05357 -0.04205 Alpha virt. eigenvalues -- -0.03747 -0.03589 -0.03521 -0.03335 -0.02875 Alpha virt. eigenvalues -- -0.02658 -0.01593 -0.01484 -0.01025 -0.00578 Alpha virt. eigenvalues -- 0.00519 0.01310 0.01490 0.01710 0.02260 Alpha virt. eigenvalues -- 0.02547 0.02719 0.03889 0.04079 0.04222 Alpha virt. eigenvalues -- 0.04415 0.04709 0.04845 0.05215 0.05438 Alpha virt. eigenvalues -- 0.05618 0.06035 0.06156 0.06485 0.06621 Alpha virt. eigenvalues -- 0.06660 0.07119 0.07255 0.07674 0.07858 Alpha virt. eigenvalues -- 0.07990 0.08211 0.08653 0.08848 0.09001 Alpha virt. eigenvalues -- 0.09174 0.09259 0.09437 0.09637 0.10155 Alpha virt. eigenvalues -- 0.10299 0.10359 0.10479 0.10792 0.10823 Alpha virt. eigenvalues -- 0.11098 0.11420 0.11511 0.11696 0.11889 Alpha virt. eigenvalues -- 0.11952 0.12051 0.12524 0.12896 0.13055 Alpha virt. eigenvalues -- 0.13349 0.13632 0.13915 0.14062 0.14323 Alpha virt. eigenvalues -- 0.14473 0.14692 0.14891 0.15170 0.15883 Alpha virt. eigenvalues -- 0.16085 0.16398 0.16532 0.16749 0.17206 Alpha virt. eigenvalues -- 0.17587 0.17694 0.17949 0.18074 0.18853 Alpha virt. eigenvalues -- 0.19004 0.19132 0.19197 0.19512 0.19797 Alpha virt. eigenvalues -- 0.19920 0.20146 0.21323 0.21945 0.22137 Alpha virt. eigenvalues -- 0.22476 0.22853 0.23314 0.23641 0.23869 Alpha virt. eigenvalues -- 0.24492 0.24779 0.25559 0.25999 0.26376 Alpha virt. eigenvalues -- 0.26492 0.26751 0.27127 0.27727 0.28301 Alpha virt. eigenvalues -- 0.28743 0.29205 0.30008 0.31040 0.31311 Alpha virt. eigenvalues -- 0.31638 0.32238 0.32782 0.33520 0.34072 Alpha virt. eigenvalues -- 0.34094 0.34906 0.35190 0.35713 0.35934 Alpha virt. eigenvalues -- 0.36526 0.37080 0.38154 0.38589 0.38904 Alpha virt. eigenvalues -- 0.38929 0.39705 0.40703 0.41266 0.41570 Alpha virt. eigenvalues -- 0.42094 0.42215 0.42345 0.42746 0.43516 Alpha virt. eigenvalues -- 0.43829 0.44061 0.44168 0.44438 0.44617 Alpha virt. eigenvalues -- 0.44703 0.44926 0.45207 0.45420 0.45585 Alpha virt. eigenvalues -- 0.45892 0.46273 0.46298 0.46677 0.46817 Alpha virt. eigenvalues -- 0.47104 0.47181 0.47292 0.47625 0.47702 Alpha virt. eigenvalues -- 0.48029 0.48413 0.48574 0.48707 0.49375 Alpha virt. eigenvalues -- 0.49588 0.49945 0.50220 0.50495 0.50847 Alpha virt. eigenvalues -- 0.51009 0.51094 0.51279 0.51689 0.51800 Alpha virt. eigenvalues -- 0.52392 0.52529 0.52743 0.53037 0.53346 Alpha virt. eigenvalues -- 0.53856 0.54122 0.54235 0.54868 0.54995 Alpha virt. eigenvalues -- 0.55257 0.55557 0.55745 0.55950 0.56281 Alpha virt. eigenvalues -- 0.56613 0.56746 0.56953 0.57163 0.57333 Alpha virt. eigenvalues -- 0.57663 0.57940 0.58166 0.58374 0.59075 Alpha virt. eigenvalues -- 0.59410 0.60012 0.60089 0.60592 0.60870 Alpha virt. eigenvalues -- 0.61035 0.61359 0.61691 0.61732 0.62028 Alpha virt. eigenvalues -- 0.62360 0.62426 0.62627 0.62848 0.63505 Alpha virt. eigenvalues -- 0.63802 0.64608 0.64963 0.65850 0.66055 Alpha virt. eigenvalues -- 0.66347 0.66543 0.66909 0.66968 0.67772 Alpha virt. eigenvalues -- 0.67823 0.68287 0.68433 0.69181 0.69551 Alpha virt. eigenvalues -- 0.69775 0.70190 0.70473 0.70621 0.70998 Alpha virt. eigenvalues -- 0.71235 0.71524 0.71656 0.71839 0.72348 Alpha virt. eigenvalues -- 0.72573 0.72835 0.73021 0.73207 0.73790 Alpha virt. eigenvalues -- 0.74047 0.74400 0.74599 0.74906 0.75166 Alpha virt. eigenvalues -- 0.75392 0.75825 0.76062 0.76761 0.77017 Alpha virt. eigenvalues -- 0.77258 0.77701 0.77799 0.78310 0.78542 Alpha virt. eigenvalues -- 0.78725 0.79202 0.79443 0.79582 0.79681 Alpha virt. eigenvalues -- 0.79858 0.80031 0.80310 0.80592 0.80776 Alpha virt. eigenvalues -- 0.81153 0.81313 0.81859 0.81933 0.81986 Alpha virt. eigenvalues -- 0.82132 0.82626 0.82787 0.83364 0.83630 Alpha virt. eigenvalues -- 0.83811 0.83867 0.84360 0.84559 0.84747 Alpha virt. eigenvalues -- 0.84952 0.85319 0.85371 0.85559 0.85799 Alpha virt. eigenvalues -- 0.85898 0.86169 0.86507 0.86777 0.86987 Alpha virt. eigenvalues -- 0.87079 0.87776 0.87856 0.88460 0.88772 Alpha virt. eigenvalues -- 0.89038 0.89241 0.89499 0.90045 0.90193 Alpha virt. eigenvalues -- 0.90628 0.91011 0.91309 0.91349 0.91736 Alpha virt. eigenvalues -- 0.91968 0.92408 0.92834 0.93131 0.94033 Alpha virt. eigenvalues -- 0.94128 0.94592 0.94905 0.95046 0.95551 Alpha virt. eigenvalues -- 0.95993 0.96599 0.96682 0.96924 0.97024 Alpha virt. eigenvalues -- 0.97349 0.97965 0.98171 0.98317 0.98871 Alpha virt. eigenvalues -- 0.99554 0.99770 1.00923 1.01263 1.01397 Alpha virt. eigenvalues -- 1.01736 1.02104 1.02421 1.03049 1.03495 Alpha virt. eigenvalues -- 1.03654 1.04660 1.04969 1.05420 1.05984 Alpha virt. eigenvalues -- 1.06058 1.06343 1.06819 1.07477 1.07700 Alpha virt. eigenvalues -- 1.07847 1.08497 1.08974 1.09321 1.09657 Alpha virt. eigenvalues -- 1.09760 1.10752 1.11177 1.11222 1.12249 Alpha virt. eigenvalues -- 1.12826 1.13530 1.13737 1.14021 1.14536 Alpha virt. eigenvalues -- 1.15020 1.16011 1.16355 1.16647 1.17527 Alpha virt. eigenvalues -- 1.17819 1.17864 1.18308 1.18657 1.18711 Alpha virt. eigenvalues -- 1.19091 1.19556 1.19826 1.20294 1.20495 Alpha virt. eigenvalues -- 1.21065 1.21780 1.22377 1.22446 1.23028 Alpha virt. eigenvalues -- 1.23735 1.24207 1.24529 1.25417 1.25731 Alpha virt. eigenvalues -- 1.26120 1.26485 1.27013 1.27487 1.27977 Alpha virt. eigenvalues -- 1.28722 1.29126 1.29544 1.29898 1.30610 Alpha virt. eigenvalues -- 1.31072 1.31190 1.32034 1.32751 1.32798 Alpha virt. eigenvalues -- 1.33654 1.34390 1.34643 1.35005 1.35291 Alpha virt. eigenvalues -- 1.35592 1.36202 1.36662 1.37041 1.37316 Alpha virt. eigenvalues -- 1.37659 1.37871 1.38635 1.38758 1.39044 Alpha virt. eigenvalues -- 1.39318 1.39742 1.39928 1.39996 1.40699 Alpha virt. eigenvalues -- 1.40821 1.41278 1.41869 1.42438 1.42658 Alpha virt. eigenvalues -- 1.42829 1.43449 1.43548 1.44324 1.44407 Alpha virt. eigenvalues -- 1.44695 1.44856 1.44999 1.45160 1.45859 Alpha virt. eigenvalues -- 1.47099 1.47473 1.47881 1.48274 1.49405 Alpha virt. eigenvalues -- 1.50286 1.51103 1.51369 1.51870 1.52687 Alpha virt. eigenvalues -- 1.54668 1.55347 1.55759 1.55959 1.57068 Alpha virt. eigenvalues -- 1.58050 1.58196 1.59045 1.59667 1.60173 Alpha virt. eigenvalues -- 1.60855 1.61776 1.62267 1.64289 1.64561 Alpha virt. eigenvalues -- 1.64941 1.65193 1.65762 1.66494 1.66780 Alpha virt. eigenvalues -- 1.67334 1.67390 1.68207 1.68561 1.68804 Alpha virt. eigenvalues -- 1.68927 1.69139 1.69462 1.70032 1.71012 Alpha virt. eigenvalues -- 1.71214 1.71475 1.72026 1.72551 1.73345 Alpha virt. eigenvalues -- 1.73539 1.74089 1.74247 1.74992 1.75559 Alpha virt. eigenvalues -- 1.75730 1.76066 1.76329 1.76948 1.77409 Alpha virt. eigenvalues -- 1.77472 1.77604 1.77955 1.78263 1.78498 Alpha virt. eigenvalues -- 1.79047 1.79520 1.80342 1.80796 1.80941 Alpha virt. eigenvalues -- 1.81045 1.82079 1.82383 1.82777 1.83153 Alpha virt. eigenvalues -- 1.83446 1.83550 1.84181 1.84212 1.84485 Alpha virt. eigenvalues -- 1.85468 1.85824 1.85989 1.86877 1.87093 Alpha virt. eigenvalues -- 1.87335 1.87461 1.87718 1.88223 1.88459 Alpha virt. eigenvalues -- 1.88901 1.89215 1.89671 1.90085 1.90929 Alpha virt. eigenvalues -- 1.91280 1.91555 1.92237 1.92278 1.92619 Alpha virt. eigenvalues -- 1.92770 1.93515 1.94041 1.94161 1.94233 Alpha virt. eigenvalues -- 1.94836 1.95293 1.95551 1.95940 1.96514 Alpha virt. eigenvalues -- 1.96758 1.97187 1.97898 1.98314 1.98618 Alpha virt. eigenvalues -- 1.99039 1.99110 1.99817 2.00063 2.00833 Alpha virt. eigenvalues -- 2.00927 2.01771 2.02294 2.02678 2.02993 Alpha virt. eigenvalues -- 2.04087 2.04625 2.04907 2.05822 2.06251 Alpha virt. eigenvalues -- 2.06514 2.07175 2.07485 2.07929 2.08215 Alpha virt. eigenvalues -- 2.08494 2.09078 2.09624 2.09802 2.10056 Alpha virt. eigenvalues -- 2.10876 2.10995 2.11399 2.11568 2.11897 Alpha virt. eigenvalues -- 2.12456 2.12804 2.12903 2.13652 2.14161 Alpha virt. eigenvalues -- 2.14756 2.14888 2.15309 2.15448 2.16160 Alpha virt. eigenvalues -- 2.16245 2.16549 2.16848 2.17196 2.17996 Alpha virt. eigenvalues -- 2.18557 2.18629 2.18934 2.19128 2.19673 Alpha virt. eigenvalues -- 2.20010 2.20146 2.20387 2.21080 2.22036 Alpha virt. eigenvalues -- 2.22552 2.23098 2.23569 2.23943 2.24362 Alpha virt. eigenvalues -- 2.24422 2.24643 2.24900 2.25712 2.26087 Alpha virt. eigenvalues -- 2.26320 2.26494 2.27140 2.27520 2.27589 Alpha virt. eigenvalues -- 2.28302 2.28474 2.29143 2.29886 2.30689 Alpha virt. eigenvalues -- 2.30944 2.31211 2.32052 2.32368 2.32611 Alpha virt. eigenvalues -- 2.33629 2.33989 2.34296 2.34356 2.35286 Alpha virt. eigenvalues -- 2.35684 2.36205 2.36850 2.36994 2.37616 Alpha virt. eigenvalues -- 2.38375 2.38426 2.39222 2.39922 2.40406 Alpha virt. eigenvalues -- 2.41315 2.41430 2.42088 2.42634 2.43425 Alpha virt. eigenvalues -- 2.44454 2.45037 2.45340 2.46664 2.47299 Alpha virt. eigenvalues -- 2.48003 2.49457 2.50131 2.50707 2.51350 Alpha virt. eigenvalues -- 2.51467 2.52452 2.53147 2.53729 2.53798 Alpha virt. eigenvalues -- 2.53908 2.54568 2.54810 2.55996 2.57213 Alpha virt. eigenvalues -- 2.57571 2.58074 2.58382 2.58881 2.59341 Alpha virt. eigenvalues -- 2.60285 2.60776 2.61241 2.61862 2.62439 Alpha virt. eigenvalues -- 2.63242 2.63305 2.64144 2.64605 2.64889 Alpha virt. eigenvalues -- 2.65692 2.66602 2.66724 2.67754 2.68116 Alpha virt. eigenvalues -- 2.68830 2.69220 2.70258 2.70957 2.71185 Alpha virt. eigenvalues -- 2.72150 2.72820 2.73317 2.73717 2.76141 Alpha virt. eigenvalues -- 2.76215 2.76979 2.78345 2.78560 2.79538 Alpha virt. eigenvalues -- 2.81242 2.82166 2.82635 2.83224 2.83460 Alpha virt. eigenvalues -- 2.84413 2.85920 2.87160 2.87283 2.87920 Alpha virt. eigenvalues -- 2.88232 2.88845 2.89159 2.90967 2.91721 Alpha virt. eigenvalues -- 2.92082 2.92746 2.93127 2.93745 2.95167 Alpha virt. eigenvalues -- 2.97156 2.97782 2.98463 3.00595 3.00874 Alpha virt. eigenvalues -- 3.01540 3.02404 3.05219 3.07314 3.08062 Alpha virt. eigenvalues -- 3.08996 3.09377 3.10455 3.11824 3.13972 Alpha virt. eigenvalues -- 3.32031 3.44287 3.78209 3.84361 3.85688 Alpha virt. eigenvalues -- 3.86014 3.88202 3.88477 3.89315 3.91081 Alpha virt. eigenvalues -- 3.93268 3.93603 3.94314 3.96302 3.96824 Alpha virt. eigenvalues -- 3.98102 4.00226 4.01789 4.03432 4.03624 Alpha virt. eigenvalues -- 4.04592 4.05810 4.06225 4.06528 4.08827 Alpha virt. eigenvalues -- 4.09563 4.10312 4.10973 4.13575 4.14346 Alpha virt. eigenvalues -- 4.14765 4.14794 4.15226 4.16429 4.17331 Alpha virt. eigenvalues -- 4.19573 4.21783 4.23209 4.23658 4.24395 Alpha virt. eigenvalues -- 4.26467 4.27031 4.27973 4.29072 4.30147 Alpha virt. eigenvalues -- 4.30634 4.31635 4.31671 4.35024 4.38304 Alpha virt. eigenvalues -- 4.39025 4.40952 4.42780 4.43332 4.43708 Alpha virt. eigenvalues -- 4.47946 4.49034 4.51607 4.51873 4.58490 Alpha virt. eigenvalues -- 4.61242 4.63972 4.77886 47.32339 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.178604 2 C -0.546261 3 H 0.179981 4 H 0.182998 5 C 0.549480 6 O -0.523220 7 N -0.609687 8 H 0.383228 9 C -0.054065 10 H 0.209298 11 C -0.373352 12 H 0.174575 13 H 0.200562 14 C 0.318277 15 N -0.573591 16 H 0.374065 17 C 0.237476 18 H 0.240936 19 N -0.563067 20 C -0.052668 21 H 0.194367 22 C 0.625952 23 O -0.545283 24 N -0.580237 25 H 0.356922 26 C -0.240739 27 H 0.208376 28 H 0.209350 29 C 0.607883 30 O -0.543168 31 N -0.600749 32 H 0.361291 33 C -0.048091 34 H 0.184881 35 C -0.370780 36 H 0.205113 37 H 0.170679 38 C 0.346032 39 N -0.580452 40 H 0.370848 41 C 0.249401 42 H 0.230034 43 N -0.581021 44 C -0.019171 45 H 0.208882 46 C 0.630222 47 O -0.535263 48 N -0.585256 49 H 0.338046 50 C -0.321751 51 H 0.212179 52 H 0.190114 53 H 0.175865 54 H 0.174455 55 C -0.554684 56 H 0.161120 57 H 0.198205 58 C 0.583313 59 O -0.540691 60 N -0.614673 61 H 0.405338 62 C -0.082396 63 H 0.176505 64 C -0.364212 65 H 0.187895 66 H 0.215529 67 C 0.304490 68 N -0.564392 69 C 0.200940 70 H 0.226125 71 N -0.548907 72 H 0.370504 73 C -0.031356 74 H 0.228243 75 C 0.649885 76 O -0.559604 77 N -0.582966 78 H 0.353069 79 C -0.326179 80 H 0.209960 81 H 0.180962 82 H 0.181968 83 Zn 0.831321 84 C -0.185004 85 C -0.154469 86 C -0.095756 87 C -0.205631 88 C 0.167725 89 C 0.085696 90 C -0.144018 91 C -0.112463 92 C -0.167116 93 C 0.065688 94 N -0.375931 95 C -0.265742 96 C -0.283237 97 S 1.231646 98 O -0.644109 99 O -0.563770 100 N -0.846360 101 H 0.353376 102 H 0.113285 103 H 0.159996 104 H 0.152681 105 H 0.155367 106 H 0.096217 107 H 0.140741 108 H 0.185551 109 H 0.135404 110 H 0.126422 111 H 0.134344 112 H 0.119028 113 H 0.092622 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.004679 3 H 0.000000 4 H 0.000000 5 C 0.549480 6 O -0.523220 7 N -0.226459 8 H 0.000000 9 C 0.155232 10 H 0.000000 11 C 0.001786 12 H 0.000000 13 H 0.000000 14 C 0.318277 15 N -0.199526 16 H 0.000000 17 C 0.478412 18 H 0.000000 19 N -0.563067 20 C 0.141699 21 H 0.000000 22 C 0.625952 23 O -0.545283 24 N -0.223315 25 H 0.000000 26 C 0.176987 27 H 0.000000 28 H 0.000000 29 C 0.607883 30 O -0.543168 31 N -0.239458 32 H 0.000000 33 C 0.136790 34 H 0.000000 35 C 0.005012 36 H 0.000000 37 H 0.000000 38 C 0.346032 39 N -0.209604 40 H 0.000000 41 C 0.479435 42 H 0.000000 43 N -0.581021 44 C 0.189711 45 H 0.000000 46 C 0.630222 47 O -0.535263 48 N -0.247210 49 H 0.000000 50 C 0.256408 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 C -0.020903 56 H 0.000000 57 H 0.000000 58 C 0.583313 59 O -0.540691 60 N -0.209335 61 H 0.000000 62 C 0.094109 63 H 0.000000 64 C 0.039211 65 H 0.000000 66 H 0.000000 67 C 0.304490 68 N -0.564392 69 C 0.427065 70 H 0.000000 71 N -0.178403 72 H 0.000000 73 C 0.196887 74 H 0.000000 75 C 0.649885 76 O -0.559604 77 N -0.229897 78 H 0.000000 79 C 0.246711 80 H 0.000000 81 H 0.000000 82 H 0.000000 83 Zn 0.831321 84 C -0.185004 85 C -0.061847 86 C 0.023272 87 C -0.071288 88 C 0.167725 89 C 0.085696 90 C -0.017595 91 C 0.022941 92 C 0.018436 93 C 0.065688 94 N -0.375931 95 C 0.126583 96 C 0.142724 97 S 1.231646 98 O -0.644109 99 O -0.563770 100 N -0.492984 101 H 0.000000 102 H 0.000000 103 H 0.000000 104 H 0.000000 105 H 0.000000 106 H 0.000000 107 H 0.000000 108 H 0.000000 109 H 0.000000 110 H 0.000000 111 H 0.000000 112 H 0.000000 113 H 0.000000 Sum of Mulliken charges= 1.00000 Entering OneElI... OneElI was handed784728471 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 781783389 working-precision words and 31388 shell-pairs Electronic moments (au): -486.00000000 -6.67540993 -3.07148218 -1.44596650 -30960.01970173-12785.22455731 -7909.70799692 67.61429224 -1.46692518 30.46386059-33911.53773174-38528.41550427 -1937.66124392 13810.77868197 80575.28231843 41210.49298638 -496.77295883-15606.41866625 -271.00642020 6696.80750516 ************************************************************ 84188.94360442***************-24712.67041568 48923.15473324 34349.07228518********************************************* *************** -8179.96583134 45349.89337319 Electronic spatial extent (au): = 51654.9523 Nuclear moments (au): 487.00000000 0.00000000 0.00000000 0.00000000 30767.41728389 12565.34379489 7648.67057410 0.00000000 0.00000000 0.00000000 33058.03368772 38293.34169048 2159.13242339-14227.64177063-81006.18627933-41627.67754919 325.71841184 15502.89258240 364.09304384 -6572.33518355 ***************748435.62240871254470.17521194243978.15323434 -80160.17853019120216.05465668 28228.12287825-49464.97635376 -33400.93925662532481.63977127339896.33799734211537.03784190 186525.25492564 9351.49107008-43896.23823044 Total moments (au): 1.00000000 -6.67540993 -3.07148218 -1.44596650 -192.60241784 -219.88076242 -261.03742282 67.61429224 -1.46692518 30.46386059 -853.50404403 -235.07381379 221.47117947 -416.86308866 -430.90396090 -417.18456281 -171.05454698 -103.52608386 93.08662364 124.47232162 -89513.37866083-37008.25379351-25845.05130253 8751.01669845 4028.76507422 5297.28618248 3515.45246257 -541.82162052 948.13302856-20906.07300947-20738.49973007-12635.73940045 1940.43126146 1171.52523873 1453.65514274 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -16.9672 Y= -7.8069 Z= -3.6753 Tot= 19.0353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -259.0568 YY= -295.7471 ZZ= -351.1042 XY= 90.9435 XZ= -1.9731 YZ= 40.9749 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.9126 YY= 6.2223 ZZ= -49.1348 XY= 90.9435 XZ= -1.9731 YZ= 40.9749 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -607.4912 YYY= -167.3165 ZZZ= 157.6346 XYY= -296.7071 XXY= -306.7008 XXZ= -296.9359 XZZ= -121.7500 YZZ= -73.6859 YYZ= 66.2555 XYZ= 88.5946 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-33715.0279 YYYY=-13939.0818 ZZZZ= -9734.4848 XXXY= 3296.0522 XXXZ= 1517.4260 YYYX= 1995.2118 YYYZ= 1324.0879 ZZZX= -204.0760 ZZZY= 357.1123 XXYY= -7874.2289 XXZZ= -7811.1128 YYZZ= -4759.2250 XXYZ= 730.8594 YYXZ= 441.2525 ZZXY= 547.5162 N-N= 1.142989040690D+04 E-N=-3.465286519903D+04 KE= 4.997730744008D+03 Leave Link 601 at Tue Apr 7 00:58:11 2015, MaxMem= 786432000 cpu: 16.2 Merz-Kollman atomic radii used. Read replacement radii for each type of atom: Rad(30) = 1.395000000000D+00 Atom Element Radius 1 1 1.20 2 6 1.50 3 1 1.20 4 1 1.20 5 6 1.50 6 8 1.40 7 7 1.50 8 1 1.20 9 6 1.50 10 1 1.20 11 6 1.50 12 1 1.20 13 1 1.20 14 6 1.50 15 7 1.50 16 1 1.20 17 6 1.50 18 1 1.20 19 7 1.50 20 6 1.50 21 1 1.20 22 6 1.50 23 8 1.40 24 7 1.50 25 1 1.20 26 6 1.50 27 1 1.20 28 1 1.20 29 6 1.50 30 8 1.40 31 7 1.50 32 1 1.20 33 6 1.50 34 1 1.20 35 6 1.50 36 1 1.20 37 1 1.20 38 6 1.50 39 7 1.50 40 1 1.20 41 6 1.50 42 1 1.20 43 7 1.50 44 6 1.50 45 1 1.20 46 6 1.50 47 8 1.40 48 7 1.50 49 1 1.20 50 6 1.50 51 1 1.20 52 1 1.20 53 1 1.20 54 1 1.20 55 6 1.50 56 1 1.20 57 1 1.20 58 6 1.50 59 8 1.40 60 7 1.50 61 1 1.20 62 6 1.50 63 1 1.20 64 6 1.50 65 1 1.20 66 1 1.20 67 6 1.50 68 7 1.50 69 6 1.50 70 1 1.20 71 7 1.50 72 1 1.20 73 6 1.50 74 1 1.20 75 6 1.50 76 8 1.40 77 7 1.50 78 1 1.20 79 6 1.50 80 1 1.20 81 1 1.20 82 1 1.20 83 30 1.40 84 6 1.50 85 6 1.50 86 6 1.50 87 6 1.50 88 6 1.50 89 6 1.50 90 6 1.50 91 6 1.50 92 6 1.50 93 6 1.50 94 7 1.50 95 6 1.50 96 6 1.50 97 16 1.75 98 8 1.40 99 8 1.40 100 7 1.50 101 1 1.20 102 1 1.20 103 1 1.20 104 1 1.20 105 1 1.20 106 1 1.20 107 1 1.20 108 1 1.20 109 1 1.20 110 1 1.20 111 1 1.20 112 1 1.20 113 1 1.20 Generate VDW surfaces: Layer= 4 Dens= 1 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 1.962239 5.834054 -2.765297 Atomic Center 2 is at 1.087338 5.522435 -2.194116 Atomic Center 3 is at 1.478441 4.928703 -1.368160 Atomic Center 4 is at 0.522848 6.358908 -1.781922 Atomic Center 5 is at 0.243343 4.584805 -3.054992 Atomic Center 6 is at 0.257868 4.684754 -4.288298 Atomic Center 7 is at -0.427640 3.633467 -2.410611 Atomic Center 8 is at -0.376973 3.584113 -1.401742 Atomic Center 9 is at -1.276582 2.663456 -3.097495 Atomic Center 10 is at -1.714559 3.115270 -3.988628 Atomic Center 11 is at -0.463491 1.433234 -3.517087 Atomic Center 12 is at -1.085216 0.718336 -4.056202 Atomic Center 13 is at 0.306867 1.806982 -4.179246 Atomic Center 14 is at 0.213314 0.753215 -2.340848 Atomic Center 15 is at 1.434212 1.157014 -1.992603 Atomic Center 16 is at 1.952495 1.880233 -2.470855 Atomic Center 17 is at 1.874549 0.483284 -0.897409 Atomic Center 18 is at 2.824501 0.610621 -0.403279 Atomic Center 19 is at 0.894628 -0.384255 -0.533971 Atomic Center 20 is at -0.150723 -0.243954 -1.408554 Atomic Center 21 is at -1.093297 -0.766807 -1.387811 Atomic Center 22 is at -2.407566 2.256078 -2.160178 Atomic Center 23 is at -2.465921 2.709747 -1.015889 Atomic Center 24 is at -3.304085 1.405940 -2.645736 Atomic Center 25 is at -3.203772 1.051483 -3.586146 Atomic Center 26 is at -4.447553 0.959277 -1.861287 Atomic Center 27 is at -4.345713 1.289934 -0.827428 Atomic Center 28 is at -5.371672 1.359806 -2.277192 Atomic Center 29 is at -4.565356 -0.558072 -1.901608 Atomic Center 30 is at -3.907939 -1.220863 -2.702536 Atomic Center 31 is at -5.420567 -1.084391 -1.031721 Atomic Center 32 is at -5.886599 -0.467345 -0.380464 Atomic Center 33 is at -5.759335 -2.506300 -0.963799 Atomic Center 34 is at -5.490923 -3.027069 -1.882667 Atomic Center 35 is at -5.143983 -3.194338 0.258938 Atomic Center 36 is at -5.507303 -2.716478 1.170783 Atomic Center 37 is at -5.465915 -4.235136 0.271478 Atomic Center 38 is at -3.636739 -3.133771 0.259169 Atomic Center 39 is at -2.949290 -4.180746 -0.197085 Atomic Center 40 is at -3.363840 -5.046233 -0.513501 Atomic Center 41 is at -1.616201 -3.923928 -0.165558 Atomic Center 42 is at -0.829078 -4.610935 -0.443055 Atomic Center 43 is at -1.453945 -2.672636 0.328612 Atomic Center 44 is at -2.686164 -2.155002 0.600366 Atomic Center 45 is at -2.900049 -1.171735 0.993488 Atomic Center 46 is at -7.274142 -2.414077 -0.802165 Atomic Center 47 is at -7.757883 -1.564803 -0.051058 Atomic Center 48 is at -8.025966 -3.217916 -1.542799 Atomic Center 49 is at -7.604801 -3.895889 -2.161363 Atomic Center 50 is at -9.479533 -3.156889 -1.453141 Atomic Center 51 is at -9.767545 -2.831803 -0.453575 Atomic Center 52 is at -9.881336 -2.432934 -2.161638 Atomic Center 53 is at -9.932523 -4.137768 -1.599587 Atomic Center 54 is at -5.091026 2.882710 2.356581 Atomic Center 55 is at -4.359239 3.468493 1.800445 Atomic Center 56 is at -4.244976 3.080058 0.788265 Atomic Center 57 is at -4.700843 4.501661 1.735107 Atomic Center 58 is at -3.019941 3.414096 2.526939 Atomic Center 59 is at -2.963854 3.574007 3.751151 Atomic Center 60 is at -1.945374 3.200441 1.774616 Atomic Center 61 is at -2.047682 3.076036 0.778116 Atomic Center 62 is at -0.605073 3.142282 2.341373 Atomic Center 63 is at -0.632760 3.329507 3.412779 Atomic Center 64 is at 0.013512 1.757207 2.140738 Atomic Center 65 is at -0.047645 1.507522 1.083166 Atomic Center 66 is at 1.063343 1.778534 2.423182 Atomic Center 67 is at -0.686058 0.684223 2.938452 Atomic Center 68 is at -0.509082 -0.582999 2.577371 Atomic Center 69 is at -1.252401 -1.413143 3.359596 Atomic Center 70 is at -1.033400 -2.429027 3.494466 Atomic Center 71 is at -1.921076 -0.643426 4.243313 Atomic Center 72 is at -2.459563 -0.988747 5.021354 Atomic Center 73 is at -1.592647 0.662832 4.017153 Atomic Center 74 is at -1.941285 1.514084 4.576695 Atomic Center 75 is at 0.304229 4.170432 1.704078 Atomic Center 76 is at 0.532618 4.135784 0.484719 Atomic Center 77 is at 0.786167 5.107650 2.514950 Atomic Center 78 is at 0.534939 5.104277 3.493389 Atomic Center 79 is at 1.710707 6.128428 2.042421 Atomic Center 80 is at 1.696413 6.196327 0.954539 Atomic Center 81 is at 1.446960 7.107276 2.444217 Atomic Center 82 is at 2.697423 5.797184 2.365793 Atomic Center 83 is at 0.137141 -1.708691 0.929043 Atomic Center 84 is at 4.042473 -2.125507 0.369382 Atomic Center 85 is at 3.530463 -2.714379 -0.803733 Atomic Center 86 is at 4.331170 -2.737279 -1.941597 Atomic Center 87 is at 5.617808 -2.183737 -1.915258 Atomic Center 88 is at 6.196584 -1.577012 -0.776270 Atomic Center 89 is at 7.512454 -1.005576 -0.730149 Atomic Center 90 is at 7.962113 -0.432877 0.474507 Atomic Center 91 is at 7.162163 -0.404361 1.628921 Atomic Center 92 is at 5.874118 -0.967821 1.572839 Atomic Center 93 is at 5.368408 -1.557313 0.391127 Atomic Center 94 is at 8.389931 -1.030665 -1.982807 Atomic Center 95 is at 8.765785 -2.161858 -2.203183 Atomic Center 96 is at 7.890737 -0.197810 -2.896725 Atomic Center 97 is at 3.093828 -2.074134 1.794566 Atomic Center 98 is at 2.886394 -0.648004 2.193401 Atomic Center 99 is at 3.803789 -2.817483 2.882193 Atomic Center 100 is at 1.769846 -2.717851 1.532068 Atomic Center 101 is at 1.595010 -3.038898 0.753877 Atomic Center 102 is at 6.990815 -0.473852 -3.129340 Atomic Center 103 is at 7.869233 0.702712 -2.536356 Atomic Center 104 is at 8.448834 -0.214969 -3.690091 Atomic Center 105 is at 9.280031 -2.485221 -1.447214 Atomic Center 106 is at 7.997599 -2.737650 -2.340675 Atomic Center 107 is at 9.321128 -2.169725 -2.998306 Atomic Center 108 is at 5.317386 -0.951543 2.366804 Atomic Center 109 is at 7.491583 -0.004080 2.448386 Atomic Center 110 is at 8.850761 -0.046118 0.508384 Atomic Center 111 is at 6.144575 -2.219113 -2.729107 Atomic Center 112 is at 3.996378 -3.139500 -2.758346 Atomic Center 113 is at 2.638890 -3.095998 -0.818374 ESP Fit Center 114 is at 3.560014 5.834054 -2.246149 ESP Fit Center 115 is at 3.186206 6.861084 -2.246149 ESP Fit Center 116 is at 2.239690 7.407556 -2.246149 ESP Fit Center 117 is at 3.186206 4.807024 -2.246149 ESP Fit Center 118 is at 3.560014 5.834054 -3.284446 ESP Fit Center 119 is at 3.186206 6.861084 -3.284446 ESP Fit Center 120 is at 2.239690 7.407556 -3.284446 ESP Fit Center 121 is at 3.186206 4.807024 -3.284446 ESP Fit Center 122 is at 2.949718 5.834054 -4.124446 ESP Fit Center 123 is at 2.267387 6.773203 -4.124446 ESP Fit Center 124 is at 2.267387 4.894906 -4.124446 ESP Fit Center 125 is at 1.962239 5.834054 -4.445297 ESP Fit Center 126 is at 2.617287 6.505673 -1.144116 ESP Fit Center 127 is at 2.946796 4.546516 -2.194116 ESP Fit Center 128 is at 0.828517 7.322577 -3.244116 ESP Fit Center 129 is at 2.465920 4.928703 -0.009012 ESP Fit Center 130 is at 3.076216 4.928703 -0.849012 ESP Fit Center 131 is at 2.702408 5.955733 -0.849012 ESP Fit Center 132 is at 1.755892 3.355202 -0.849012 ESP Fit Center 133 is at 2.702408 3.901673 -0.849012 ESP Fit Center 134 is at 2.702408 3.901673 -1.887309 ESP Fit Center 135 is at 0.827996 7.298057 -0.422773 ESP Fit Center 136 is at -0.276040 6.939334 -0.422773 ESP Fit Center 137 is at -0.276040 5.778483 -0.422773 ESP Fit Center 138 is at 1.746815 7.385938 -1.262773 ESP Fit Center 139 is at 0.800299 7.932410 -1.262773 ESP Fit Center 140 is at -0.276040 7.742622 -1.262773 ESP Fit Center 141 is at -0.978569 6.905380 -1.262773 ESP Fit Center 142 is at -0.978569 5.812437 -1.262773 ESP Fit Center 143 is at 0.800299 7.932410 -2.301070 ESP Fit Center 144 is at -0.276040 7.742622 -2.301070 ESP Fit Center 145 is at -0.978569 6.905380 -2.301070 ESP Fit Center 146 is at -0.276040 6.939334 -3.141070 ESP Fit Center 147 is at -1.328529 5.977362 -3.054992 ESP Fit Center 148 is at 2.102801 3.608886 -3.054992 ESP Fit Center 149 is at 2.217868 4.684754 -4.288298 ESP Fit Center 150 is at 1.237868 6.382164 -4.288298 ESP Fit Center 151 is at 0.257868 6.644754 -4.288298 ESP Fit Center 152 is at -0.722132 6.382164 -4.288298 ESP Fit Center 153 is at -1.439542 5.664754 -4.288298 ESP Fit Center 154 is at 1.955277 3.704754 -4.288298 ESP Fit Center 155 is at 1.955277 4.684754 -5.268298 ESP Fit Center 156 is at 1.631101 5.682467 -5.268298 ESP Fit Center 157 is at 0.782396 6.299087 -5.268298 ESP Fit Center 158 is at -0.266661 6.299087 -5.268298 ESP Fit Center 159 is at -1.115366 5.682467 -5.268298 ESP Fit Center 160 is at -1.439542 4.684754 -5.268298 ESP Fit Center 161 is at -0.266661 3.070421 -5.268298 ESP Fit Center 162 is at 0.782396 3.070421 -5.268298 ESP Fit Center 163 is at 1.631101 3.687042 -5.268298 ESP Fit Center 164 is at 1.237868 4.684754 -5.985708 ESP Fit Center 165 is at 0.747868 5.533459 -5.985708 ESP Fit Center 166 is at -0.232132 5.533459 -5.985708 ESP Fit Center 167 is at -0.722132 4.684754 -5.985708 ESP Fit Center 168 is at -0.232132 3.836049 -5.985708 ESP Fit Center 169 is at 0.747868 3.836049 -5.985708 ESP Fit Center 170 is at 0.257868 4.684754 -6.248298 ESP Fit Center 171 is at -1.618605 5.007913 -1.360611 ESP Fit Center 172 is at -1.999513 5.026024 -2.410611 ESP Fit Center 173 is at -1.175860 4.967826 -0.882593 ESP Fit Center 174 is at -2.513446 4.498984 -3.469480 ESP Fit Center 175 is at -2.513446 4.498984 -4.507777 ESP Fit Center 176 is at -3.215976 3.661741 -4.507777 ESP Fit Center 177 is at -3.215976 2.568799 -4.507777 ESP Fit Center 178 is at -0.727080 3.115270 -5.347777 ESP Fit Center 179 is at -1.409411 4.054419 -5.347777 ESP Fit Center 180 is at -2.513446 3.695696 -5.347777 ESP Fit Center 181 is at -2.513446 2.534844 -5.347777 ESP Fit Center 182 is at -1.409411 2.176121 -5.347777 ESP Fit Center 183 is at -1.714559 3.115270 -5.668628 ESP Fit Center 184 is at 0.292004 -0.221071 -4.567087 ESP Fit Center 185 is at -0.988491 2.342561 -5.335740 ESP Fit Center 186 is at 0.061509 0.523908 -5.335740 ESP Fit Center 187 is at -1.884103 -0.665378 -3.537053 ESP Fit Center 188 is at -0.807765 -0.855165 -3.537053 ESP Fit Center 189 is at -1.884103 -0.665378 -4.575350 ESP Fit Center 190 is at -0.807765 -0.855165 -4.575350 ESP Fit Center 191 is at 0.138751 -0.308694 -4.575350 ESP Fit Center 192 is at -1.884103 1.298762 -5.415350 ESP Fit Center 193 is at -1.884103 0.137910 -5.415350 ESP Fit Center 194 is at -0.780068 -0.220812 -5.415350 ESP Fit Center 195 is at -1.085216 0.718336 -5.736202 ESP Fit Center 196 is at 1.904642 1.806982 -4.698395 ESP Fit Center 197 is at 1.530833 2.834012 -4.698395 ESP Fit Center 198 is at 1.530833 0.779952 -4.698395 ESP Fit Center 199 is at 1.294346 1.806982 -5.538395 ESP Fit Center 200 is at 0.612015 2.746130 -5.538395 ESP Fit Center 201 is at -0.492021 2.387408 -5.538395 ESP Fit Center 202 is at 0.612015 0.867833 -5.538395 ESP Fit Center 203 is at 0.306867 1.806982 -5.859246 ESP Fit Center 204 is at -0.045507 -1.046927 -3.390848 ESP Fit Center 205 is at 0.968810 -0.901090 -3.390848 ESP Fit Center 206 is at 2.189707 2.811319 -0.942603 ESP Fit Center 207 is at 2.189707 -0.497291 -3.042603 ESP Fit Center 208 is at 2.964160 0.173776 -3.042603 ESP Fit Center 209 is at 1.959212 0.247687 -3.811256 ESP Fit Center 210 is at 3.550270 1.880233 -1.951707 ESP Fit Center 211 is at 3.176462 2.907263 -1.951707 ESP Fit Center 212 is at 2.229946 3.453735 -1.951707 ESP Fit Center 213 is at 3.550270 1.880233 -2.990004 ESP Fit Center 214 is at 3.176462 2.907263 -2.990004 ESP Fit Center 215 is at 2.229946 3.453735 -2.990004 ESP Fit Center 216 is at 2.939974 1.880233 -3.830004 ESP Fit Center 217 is at 2.257643 2.819382 -3.830004 ESP Fit Center 218 is at 1.615728 2.283426 0.152591 ESP Fit Center 219 is at 3.067485 2.211550 -0.897409 ESP Fit Center 220 is at 3.693203 0.483284 -1.947409 ESP Fit Center 221 is at 2.630045 -1.171021 -1.947409 ESP Fit Center 222 is at 3.404498 -0.499954 -1.947409 ESP Fit Center 223 is at 3.811980 0.610621 0.955870 ESP Fit Center 224 is at 3.129649 1.549770 0.955870 ESP Fit Center 225 is at 4.422276 0.610621 0.115870 ESP Fit Center 226 is at 4.048467 1.637651 0.115870 ESP Fit Center 227 is at 3.101951 2.184122 0.115870 ESP Fit Center 228 is at 4.422276 0.610621 -0.922427 ESP Fit Center 229 is at 4.048467 1.637651 -0.922427 ESP Fit Center 230 is at 4.048467 -0.416409 -0.922427 ESP Fit Center 231 is at 3.811980 0.610621 -1.762427 ESP Fit Center 232 is at 0.635807 -2.184398 -1.583971 ESP Fit Center 233 is at 1.419628 -1.293582 -2.352624 ESP Fit Center 234 is at -1.200723 -0.243954 0.410100 ESP Fit Center 235 is at -1.341688 1.130492 -0.358554 ESP Fit Center 236 is at 0.102404 -2.328643 -1.408554 ESP Fit Center 237 is at -0.409544 -2.044096 -2.458554 ESP Fit Center 238 is at 0.604773 -1.898259 -2.458554 ESP Fit Center 239 is at 1.379225 -1.227192 -2.458554 ESP Fit Center 240 is at -0.675723 -1.153281 -3.227207 ESP Fit Center 241 is at 0.374277 -1.153281 -3.227207 ESP Fit Center 242 is at -1.892184 -0.186381 -0.028663 ESP Fit Center 243 is at -2.594714 -0.220336 -0.868663 ESP Fit Center 244 is at -1.892184 -2.150521 -1.906960 ESP Fit Center 245 is at -0.815846 -2.340308 -1.906960 ESP Fit Center 246 is at -1.892184 -0.186381 -2.746960 ESP Fit Center 247 is at -1.892184 -1.347233 -2.746960 ESP Fit Center 248 is at -3.152236 4.219612 -2.160178 ESP Fit Center 249 is at -3.979439 3.648635 -2.160178 ESP Fit Center 250 is at -3.598531 3.630524 -3.210178 ESP Fit Center 251 is at -2.990449 4.324079 -0.035889 ESP Fit Center 252 is at -1.941392 1.095414 -0.035889 ESP Fit Center 253 is at -2.465921 4.669747 -1.015889 ESP Fit Center 254 is at -3.445921 4.407157 -1.015889 ESP Fit Center 255 is at -4.163331 3.689747 -1.015889 ESP Fit Center 256 is at -2.990449 4.324079 -1.995889 ESP Fit Center 257 is at -3.562906 3.206082 -3.695736 ESP Fit Center 258 is at -4.495050 2.780387 -3.695736 ESP Fit Center 259 is at -4.705189 0.505012 -4.105295 ESP Fit Center 260 is at -2.898624 1.990632 -4.945295 ESP Fit Center 261 is at -4.002660 1.631909 -4.945295 ESP Fit Center 262 is at -4.002660 0.471057 -4.945295 ESP Fit Center 263 is at -2.898624 0.112335 -4.945295 ESP Fit Center 264 is at -3.203772 1.051483 -5.266146 ESP Fit Center 265 is at -6.192538 1.471650 -0.811287 ESP Fit Center 266 is at -4.345713 1.289934 0.852572 ESP Fit Center 267 is at -3.358233 1.289934 0.531721 ESP Fit Center 268 is at -4.040565 0.350785 0.531721 ESP Fit Center 269 is at -5.847130 1.836405 -0.308279 ESP Fit Center 270 is at -3.121746 0.262904 -0.308279 ESP Fit Center 271 is at -6.170560 1.940231 -0.918044 ESP Fit Center 272 is at -6.170560 2.743519 -1.758044 ESP Fit Center 273 is at -6.873090 1.906277 -1.758044 ESP Fit Center 274 is at -6.873090 0.813334 -1.758044 ESP Fit Center 275 is at -5.094222 2.933307 -2.796341 ESP Fit Center 276 is at -6.170560 2.743519 -2.796341 ESP Fit Center 277 is at -6.873090 1.906277 -2.796341 ESP Fit Center 278 is at -6.873090 0.813334 -2.796341 ESP Fit Center 279 is at -5.066524 2.298954 -3.636341 ESP Fit Center 280 is at -6.170560 1.940231 -3.636341 ESP Fit Center 281 is at -6.170560 0.779380 -3.636341 ESP Fit Center 282 is at -5.371672 1.359806 -3.957192 ESP Fit Center 283 is at -2.746703 -0.558072 -0.851608 ESP Fit Center 284 is at -6.310341 -0.045698 -2.951608 ESP Fit Center 285 is at -6.310341 -1.070446 -2.951608 ESP Fit Center 286 is at -5.615356 -0.558072 -3.720262 ESP Fit Center 287 is at -2.534706 -2.218575 -1.722536 ESP Fit Center 288 is at -3.907939 -3.180863 -2.702536 ESP Fit Center 289 is at -2.927939 -2.918273 -2.702536 ESP Fit Center 290 is at -2.210529 -2.200863 -2.702536 ESP Fit Center 291 is at -2.210529 -1.220863 -3.682536 ESP Fit Center 292 is at -5.605349 -1.220863 -3.682536 ESP Fit Center 293 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-0.263949 5.684702 4.852538 ESP Fit Center 627 is at -0.263949 4.523851 4.852538 ESP Fit Center 628 is at 0.840086 4.165128 4.852538 ESP Fit Center 629 is at 0.812389 6.677778 4.012538 ESP Fit Center 630 is at -0.263949 6.487990 4.012538 ESP Fit Center 631 is at -0.966479 5.650748 4.012538 ESP Fit Center 632 is at 1.710707 6.128428 4.142421 ESP Fit Center 633 is at 2.903643 7.856694 2.042421 ESP Fit Center 634 is at 3.240655 7.111666 0.992421 ESP Fit Center 635 is at 2.466203 7.782733 0.992421 ESP Fit Center 636 is at 0.519742 7.502874 0.992421 ESP Fit Center 637 is at -0.034278 6.640802 0.992421 ESP Fit Center 638 is at 2.466203 4.474122 0.992421 ESP Fit Center 639 is at 3.294188 6.196327 0.435391 ESP Fit Center 640 is at 2.920380 7.223357 0.435391 ESP Fit Center 641 is at 1.973864 7.769828 0.435391 ESP Fit Center 642 is at 0.897526 7.580040 0.435391 ESP Fit Center 643 is at 0.194996 6.742798 0.435391 ESP Fit Center 644 is at 2.920380 5.169297 0.435391 ESP Fit Center 645 is at 2.683893 6.196327 -0.404609 ESP Fit Center 646 is at 2.001561 7.135475 -0.404609 ESP Fit Center 647 is at 1.446960 7.107276 4.124217 ESP Fit Center 648 is at 2.434439 7.107276 3.803365 ESP Fit Center 649 is at 1.752107 8.046424 3.803365 ESP Fit Center 650 is at 0.648072 7.687701 3.803365 ESP Fit Center 651 is at 2.670926 8.134306 2.963365 ESP Fit Center 652 is at 1.724410 8.680777 2.963365 ESP Fit Center 653 is at 0.648072 8.490989 2.963365 ESP Fit Center 654 is at -0.054458 7.653747 2.963365 ESP Fit Center 655 is at 2.670926 8.134306 1.925068 ESP Fit Center 656 is at 1.724410 8.680777 1.925068 ESP Fit Center 657 is at 0.648072 8.490989 1.925068 ESP Fit Center 658 is at -0.054458 7.653747 1.925068 ESP Fit Center 659 is at 1.752107 8.046424 1.085068 ESP Fit Center 660 is at 0.648072 7.687701 1.085068 ESP Fit Center 661 is at 2.697423 5.797184 4.045793 ESP Fit Center 662 is at 3.684902 5.797184 3.724942 ESP Fit Center 663 is at 3.002571 6.736332 3.724942 ESP Fit Center 664 is at 3.002571 4.858035 3.724942 ESP Fit Center 665 is at 4.295198 5.797184 2.884942 ESP Fit Center 666 is at 3.921389 6.824214 2.884942 ESP Fit Center 667 is at 2.974874 4.223683 2.884942 ESP Fit Center 668 is at 3.921389 4.770154 2.884942 ESP Fit Center 669 is at 4.295198 5.797184 1.846645 ESP Fit Center 670 is at 3.921389 6.824214 1.846645 ESP Fit Center 671 is at 2.974874 4.223683 1.846645 ESP Fit Center 672 is at 3.921389 4.770154 1.846645 ESP Fit Center 673 is at 3.684902 5.797184 1.006645 ESP Fit Center 674 is at 0.625391 -2.554365 -0.762305 ESP Fit Center 675 is at 5.235409 -3.853774 0.369382 ESP Fit Center 676 is at 3.271642 -4.514521 0.246267 ESP Fit Center 677 is at 4.285959 -4.368684 0.246267 ESP Fit Center 678 is at 3.783590 -4.799068 -0.803733 ESP Fit Center 679 is at 3.271642 -0.914237 -1.853733 ESP Fit Center 680 is at 2.339498 -1.339932 -1.853733 ESP Fit Center 681 is at 5.086666 -4.391585 -0.891597 ESP Fit Center 682 is at 3.586500 -0.773745 -1.941597 ESP Fit Center 683 is at 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Fit Center 702 is at 9.492062 -1.416115 1.524507 ESP Fit Center 703 is at 8.215240 1.651812 0.474507 ESP Fit Center 704 is at 7.217443 1.530658 0.474507 ESP Fit Center 705 is at 9.155049 -2.161143 0.474507 ESP Fit Center 706 is at 7.703292 1.367266 -0.575493 ESP Fit Center 707 is at 5.971199 0.970085 2.678921 ESP Fit Center 708 is at 7.917659 -2.058666 2.678921 ESP Fit Center 709 is at 8.692112 -1.387599 2.678921 ESP Fit Center 710 is at 8.355099 1.323905 1.628921 ESP Fit Center 711 is at 7.415290 1.680327 1.628921 ESP Fit Center 712 is at 6.417493 1.559173 1.628921 ESP Fit Center 713 is at 7.415290 -2.489050 1.628921 ESP Fit Center 714 is at 6.903342 1.395781 0.578921 ESP Fit Center 715 is at 5.971199 0.970085 0.578921 ESP Fit Center 716 is at 6.399118 -1.877148 3.391492 ESP Fit Center 717 is at 5.615296 0.832321 2.622839 ESP Fit Center 718 is at 6.629614 -2.622127 2.622839 ESP Fit Center 719 is at 5.129447 0.995713 1.572839 ESP Fit Center 720 is at 7.067054 -2.696088 1.572839 ESP Fit Center 721 is at 5.615296 0.832321 0.522839 ESP Fit Center 722 is at 6.123904 -3.211618 1.441127 ESP Fit Center 723 is at 4.623738 0.406221 0.391127 ESP Fit Center 724 is at 5.621535 -3.642001 0.391127 ESP Fit Center 725 is at 6.561344 -3.285579 0.391127 ESP Fit Center 726 is at 5.109587 0.242829 -0.658873 ESP Fit Center 727 is at 10.208584 -1.030665 -0.932807 ESP Fit Center 728 is at 9.919880 -0.047427 -0.932807 ESP Fit Center 729 is at 10.249389 -0.054747 -1.982807 ESP Fit Center 730 is at 9.582867 0.697601 -1.982807 ESP Fit Center 731 is at 8.506964 -3.962000 -1.153183 ESP Fit Center 732 is at 10.865785 -2.161858 -2.203183 ESP Fit Center 733 is at 10.625243 -1.185939 -2.203183 ESP Fit Center 734 is at 9.018912 -4.246546 -2.203183 ESP Fit Center 735 is at 9.958721 -3.890124 -2.203183 ESP Fit Center 736 is at 7.715785 -2.161858 -4.021836 ESP Fit Center 737 is at 8.240785 -3.071184 -4.021836 ESP Fit Center 738 is at 6.145752 0.314564 -1.846725 ESP Fit Center 739 is at 9.750195 0.778109 -2.896725 ESP Fit Center 740 is at 8.646233 1.456495 -3.946725 ESP Fit Center 741 is at 7.631916 1.602332 -3.946725 ESP Fit Center 742 is at 6.699773 1.176637 -3.946725 ESP Fit Center 743 is at 7.365737 0.711517 -4.715378 ESP Fit Center 744 is at 7.365737 -1.107137 -4.715378 ESP Fit Center 745 is at 3.625336 -1.153536 4.001939 ESP Fit Center 746 is at 2.030813 -2.074134 4.001939 ESP Fit Center 747 is at 1.255931 -1.534479 3.322116 ESP Fit Center 748 is at 3.625336 -4.402821 1.249389 ESP Fit Center 749 is at 2.886394 -0.648004 4.153401 ESP Fit Center 750 is at 3.866394 -0.648004 3.890811 ESP Fit Center 751 is at 3.376394 0.200701 3.890811 ESP Fit Center 752 is at 2.396394 0.200701 3.890811 ESP Fit Center 753 is at 1.906394 -0.648004 3.890811 ESP Fit Center 754 is at 4.259627 0.349708 3.173401 ESP Fit Center 755 is at 3.410922 0.966329 3.173401 ESP Fit Center 756 is at 2.361865 0.966329 3.173401 ESP Fit Center 757 is at 3.866394 1.049406 2.193401 ESP Fit Center 758 is at 2.886394 1.311996 2.193401 ESP Fit Center 759 is at 4.259627 0.349708 1.213401 ESP Fit Center 760 is at 3.410922 0.966329 1.213401 ESP Fit Center 761 is at 2.361865 0.966329 1.213401 ESP Fit Center 762 is at 3.803789 -2.817483 4.842193 ESP Fit Center 763 is at 4.783789 -2.817483 4.579603 ESP Fit Center 764 is at 4.293789 -1.968778 4.579603 ESP Fit Center 765 is at 3.313789 -1.968778 4.579603 ESP Fit Center 766 is at 2.823789 -2.817483 4.579603 ESP Fit Center 767 is at 3.313789 -3.666188 4.579603 ESP Fit Center 768 is at 4.293789 -3.666188 4.579603 ESP Fit Center 769 is at 5.501199 -2.817483 3.862193 ESP Fit Center 770 is at 5.177022 -1.819771 3.862193 ESP Fit Center 771 is at 4.328318 -1.203151 3.862193 ESP Fit Center 772 is at 2.430556 -3.815196 3.862193 ESP Fit Center 773 is at 3.279261 -4.431816 3.862193 ESP Fit Center 774 is at 4.328318 -4.431816 3.862193 ESP Fit Center 775 is at 5.177022 -3.815196 3.862193 ESP Fit Center 776 is at 5.763789 -2.817483 2.882193 ESP Fit Center 777 is at 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796 is at 5.489398 0.072619 -3.648489 ESP Fit Center 797 is at 6.191928 0.106574 -4.488489 ESP Fit Center 798 is at 6.191928 -1.054277 -4.488489 ESP Fit Center 799 is at 6.990815 -0.473852 -4.809340 ESP Fit Center 800 is at 8.174381 1.641860 -1.177208 ESP Fit Center 801 is at 7.070346 1.283137 -1.177208 ESP Fit Center 802 is at 9.093200 1.729741 -2.017208 ESP Fit Center 803 is at 8.146684 2.276213 -2.017208 ESP Fit Center 804 is at 7.070346 2.086425 -2.017208 ESP Fit Center 805 is at 6.367816 1.249183 -2.017208 ESP Fit Center 806 is at 9.093200 1.729741 -3.055505 ESP Fit Center 807 is at 8.146684 2.276213 -3.055505 ESP Fit Center 808 is at 7.070346 2.086425 -3.055505 ESP Fit Center 809 is at 6.367816 1.249183 -3.055505 ESP Fit Center 810 is at 8.174381 1.641860 -3.895505 ESP Fit Center 811 is at 10.046609 -0.214969 -3.170942 ESP Fit Center 812 is at 10.046609 -0.214969 -4.209240 ESP Fit Center 813 is at 9.672801 0.812061 -4.209240 ESP Fit Center 814 is at 8.726285 1.358532 -4.209240 ESP Fit Center 815 is at 9.436313 -0.214969 -5.049240 ESP Fit Center 816 is at 8.753982 0.724180 -5.049240 ESP Fit Center 817 is at 7.649947 0.365457 -5.049240 ESP Fit Center 818 is at 7.649947 -0.795395 -5.049240 ESP Fit Center 819 is at 8.753982 -1.154118 -5.049240 ESP Fit Center 820 is at 8.448834 -0.214969 -5.370091 ESP Fit Center 821 is at 9.280031 -2.485221 0.232786 ESP Fit Center 822 is at 10.267511 -2.485221 -0.088066 ESP Fit Center 823 is at 8.481144 -3.065646 -0.088066 ESP Fit Center 824 is at 9.585179 -3.424369 -0.088066 ESP Fit Center 825 is at 10.877806 -2.485221 -0.928066 ESP Fit Center 826 is at 10.503998 -1.458191 -0.928066 ESP Fit Center 827 is at 8.481144 -3.868934 -0.928066 ESP Fit Center 828 is at 9.557482 -4.058722 -0.928066 ESP Fit Center 829 is at 10.503998 -3.512251 -0.928066 ESP Fit Center 830 is at 10.877806 -2.485221 -1.966363 ESP Fit Center 831 is at 10.503998 -3.512251 -1.966363 ESP Fit Center 832 is at 7.198712 -4.121363 -1.821527 ESP Fit Center 833 is at 8.275050 -4.311151 -1.821527 ESP Fit Center 834 is at 7.198712 -4.121363 -2.859824 ESP Fit Center 835 is at 8.275050 -4.311151 -2.859824 ESP Fit Center 836 is at 7.198712 -3.318075 -3.699824 ESP Fit Center 837 is at 8.302747 -3.676798 -3.699824 ESP Fit Center 838 is at 10.918903 -2.169725 -2.479158 ESP Fit Center 839 is at 10.918903 -2.169725 -3.517455 ESP Fit Center 840 is at 10.545095 -1.142695 -3.517455 ESP Fit Center 841 is at 9.598579 -3.743227 -3.517455 ESP Fit Center 842 is at 10.545095 -3.196755 -3.517455 ESP Fit Center 843 is at 10.308607 -2.169725 -4.357455 ESP Fit Center 844 is at 9.626276 -1.230577 -4.357455 ESP Fit Center 845 is at 8.522241 -2.750151 -4.357455 ESP Fit Center 846 is at 9.626276 -3.108874 -4.357455 ESP Fit Center 847 is at 9.321128 -2.169725 -4.678306 ESP Fit Center 848 is at 5.317386 -0.951543 4.046804 ESP Fit Center 849 is at 6.304866 -0.951543 3.725952 ESP Fit Center 850 is at 5.622534 -0.012395 3.725952 ESP Fit Center 851 is at 4.518499 -0.371118 3.725952 ESP Fit Center 852 is at 5.622534 -1.890692 3.725952 ESP Fit Center 853 is at 4.518499 0.432170 2.885952 ESP Fit Center 854 is at 7.491583 -0.004080 4.128386 ESP Fit Center 855 is at 8.479062 -0.004080 3.807535 ESP Fit Center 856 is at 7.796731 0.935069 3.807535 ESP Fit Center 857 is at 6.692696 0.576346 3.807535 ESP Fit Center 858 is at 6.692696 -0.584505 3.807535 ESP Fit Center 859 is at 7.796731 -0.943228 3.807535 ESP Fit Center 860 is at 9.089358 -0.004080 2.967535 ESP Fit Center 861 is at 8.715550 1.022950 2.967535 ESP Fit Center 862 is at 7.769034 1.569421 2.967535 ESP Fit Center 863 is at 6.692696 1.379634 2.967535 ESP Fit Center 864 is at 8.715550 -1.031110 2.967535 ESP Fit Center 865 is at 8.715550 1.022950 1.929238 ESP Fit Center 866 is at 9.838241 -0.046118 1.867533 ESP Fit Center 867 is at 9.155909 0.893030 1.867533 ESP Fit Center 868 is at 10.448536 -0.046118 1.027533 ESP Fit Center 869 is at 10.074728 0.980912 1.027533 ESP Fit Center 870 is at 9.128212 1.527383 1.027533 ESP Fit Center 871 is at 10.074728 -1.073148 1.027533 ESP Fit Center 872 is at 10.448536 -0.046118 -0.010764 ESP Fit Center 873 is at 10.074728 0.980912 -0.010764 ESP Fit Center 874 is at 9.128212 1.527383 -0.010764 ESP Fit Center 875 is at 10.074728 -1.073148 -0.010764 ESP Fit Center 876 is at 9.155909 0.893030 -0.850764 ESP Fit Center 877 is at 6.422026 -3.792614 -3.248256 ESP Fit Center 878 is at 7.132054 -2.219113 -4.088256 ESP Fit Center 879 is at 5.345688 -1.638687 -4.088256 ESP Fit Center 880 is at 5.345688 -2.799539 -4.088256 ESP Fit Center 881 is at 6.449723 -3.158262 -4.088256 ESP Fit Center 882 is at 6.144575 -2.219113 -4.409107 ESP Fit Center 883 is at 3.197491 -4.523214 -2.239197 ESP Fit Center 884 is at 2.494961 -2.593029 -3.277494 ESP Fit Center 885 is at 2.494961 -3.685971 -3.277494 ESP Fit Center 886 is at 3.197491 -4.523214 -3.277494 ESP Fit Center 887 is at 4.273829 -4.713001 -3.277494 ESP Fit Center 888 is at 5.220345 -4.166530 -3.277494 ESP Fit Center 889 is at 4.983857 -3.139500 -4.117494 ESP Fit Center 890 is at 4.301526 -2.200352 -4.117494 ESP Fit Center 891 is at 3.197491 -2.559075 -4.117494 ESP Fit Center 892 is at 3.197491 -3.719926 -4.117494 ESP Fit Center 893 is at 4.301526 -4.078649 -4.117494 ESP Fit Center 894 is at 3.996378 -3.139500 -4.438346 ESP Fit Center 895 is at 1.840002 -4.479712 -0.299225 ESP Fit Center 896 is at 2.916341 -4.669499 -0.299225 ESP Fit Center 897 is at 1.137473 -2.549527 -1.337522 ESP Fit Center 898 is at 1.137473 -3.642469 -1.337522 ESP Fit Center 899 is at 1.840002 -4.479712 -1.337522 ESP Fit Center 900 is at 2.916341 -4.669499 -1.337522 ESP Fit Center 901 is at 1.840002 -2.515572 -2.177522 ESP Fit Center 902 is at 1.840002 -3.676424 -2.177522 ESP Fit Center 903 is at 3.625008 5.834054 -1.805297 ESP Fit Center 904 is at 3.307447 6.811405 -1.805297 ESP Fit Center 905 is at 3.882239 5.834054 -2.765297 ESP Fit Center 906 is at 3.625008 6.794054 -2.765297 ESP Fit Center 907 is at 2.922239 7.496823 -2.765297 ESP Fit Center 908 is at 1.962239 7.754054 -2.765297 ESP Fit Center 909 is at 3.625008 4.874054 -2.765297 ESP Fit Center 910 is at 3.625008 5.834054 -3.725297 ESP Fit Center 911 is at 3.307447 6.811405 -3.725297 ESP Fit Center 912 is at 2.476063 7.415441 -3.725297 ESP Fit Center 913 is at 1.448415 7.415441 -3.725297 ESP Fit Center 914 is at 3.307447 4.856703 -3.725297 ESP Fit Center 915 is at 2.922239 5.834054 -4.428066 ESP Fit Center 916 is at 2.442239 6.665439 -4.428066 ESP Fit Center 917 is at 1.482239 6.665439 -4.428066 ESP Fit Center 918 is at 2.665863 6.536891 -0.697740 ESP Fit Center 919 is at 1.866821 7.229264 -0.697740 ESP Fit Center 920 is at 2.546196 7.351785 -1.660066 ESP Fit Center 921 is at 1.607999 7.803598 -2.728166 ESP Fit Center 922 is at 2.546196 3.693085 -2.728166 ESP Fit Center 923 is at 0.820299 7.379731 -3.690491 ESP Fit Center 924 is at -0.141440 6.940520 -3.690491 ESP Fit Center 925 is at 3.141210 4.928703 -0.408160 ESP Fit Center 926 is at 2.823649 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is at -1.215515 6.414155 -3.589042 ESP Fit Center 946 is at -1.864768 5.600017 -3.589042 ESP Fit Center 947 is at 2.351455 3.569592 -3.589042 ESP Fit Center 948 is at 2.441706 4.684754 -4.786745 ESP Fit Center 949 is at 2.191561 5.699634 -4.786745 ESP Fit Center 950 is at 1.498429 6.482018 -4.786745 ESP Fit Center 951 is at 0.521100 6.852670 -4.786745 ESP Fit Center 952 is at -0.516532 6.726679 -4.786745 ESP Fit Center 953 is at -1.376759 6.132907 -4.786745 ESP Fit Center 954 is at -1.862513 5.207381 -4.786745 ESP Fit Center 955 is at 2.191561 3.669874 -4.786745 ESP Fit Center 956 is at 2.009170 4.684754 -5.684915 ESP Fit Center 957 is at 1.674701 5.714144 -5.684915 ESP Fit Center 958 is at 0.799050 6.350342 -5.684915 ESP Fit Center 959 is at -0.283315 6.350342 -5.684915 ESP Fit Center 960 is at -1.158966 5.714144 -5.684915 ESP Fit Center 961 is at -1.493435 4.684754 -5.684915 ESP Fit Center 962 is at -0.283315 3.019166 -5.684915 ESP Fit Center 963 is at 0.799050 3.019166 -5.684915 ESP 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Center 1200 is at -1.309078 -5.442319 -2.105824 ESP Fit Center 1201 is at -0.349078 -5.442319 -2.105824 ESP Fit Center 1202 is at -0.829078 -4.610935 -2.363055 ESP Fit Center 1203 is at 0.422451 -2.672636 -1.167764 ESP Fit Center 1204 is at -0.412624 -2.672636 -1.833713 ESP Fit Center 1205 is at -3.727485 -2.155002 2.762691 ESP Fit Center 1206 is at -3.206824 -3.056813 2.762691 ESP Fit Center 1207 is at -3.860049 -1.171735 2.656257 ESP Fit Center 1208 is at -3.413873 0.409652 1.953488 ESP Fit Center 1209 is at -4.245257 -0.194385 1.953488 ESP Fit Center 1210 is at -4.562818 -1.171735 1.953488 ESP Fit Center 1211 is at -2.900049 0.748265 0.993488 ESP Fit Center 1212 is at -3.860049 0.491033 0.993488 ESP Fit Center 1213 is at -2.386225 0.409652 0.033488 ESP Fit Center 1214 is at -7.794802 -3.315887 1.360160 ESP Fit Center 1215 is at -7.541181 -4.271374 0.694210 ESP Fit Center 1216 is at -7.541181 -0.556780 -2.298541 ESP Fit Center 1217 is at -7.757883 -1.564803 2.188942 ESP Fit Center 1218 is at -7.271934 -0.723114 1.967112 ESP Fit Center 1219 is at -8.243833 -0.723114 1.967112 ESP Fit Center 1220 is at -8.729783 -1.564803 1.967112 ESP Fit Center 1221 is at -8.243833 -2.406493 1.967112 ESP Fit Center 1222 is at -7.271934 -2.406493 1.967112 ESP Fit Center 1223 is at -7.216701 0.100784 1.345559 ESP Fit Center 1224 is at -8.299066 0.100784 1.345559 ESP Fit Center 1225 is at -9.174717 -0.535414 1.345559 ESP Fit Center 1226 is at -9.509186 -1.564803 1.345559 ESP Fit Center 1227 is at -8.299066 -3.230391 1.345559 ESP Fit Center 1228 is at -7.494651 0.603112 0.447389 ESP Fit Center 1229 is at -8.532283 0.477121 0.447389 ESP Fit Center 1230 is at -9.392510 -0.116651 0.447389 ESP Fit Center 1231 is at -9.878264 -1.042177 0.447389 ESP Fit Center 1232 is at -7.494651 0.603112 -0.549505 ESP Fit Center 1233 is at -8.532283 0.477121 -0.549505 ESP Fit Center 1234 is at -9.392510 -0.116651 -0.549505 ESP Fit Center 1235 is at -8.299066 0.100784 -1.447676 ESP Fit Center 1236 is at 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Fit Center 1272 is at -10.247545 -3.663187 1.209193 ESP Fit Center 1273 is at -9.287545 -3.663187 1.209193 ESP Fit Center 1274 is at -10.281369 -1.250416 0.506425 ESP Fit Center 1275 is at -11.112754 -1.854452 0.506425 ESP Fit Center 1276 is at -11.430314 -2.831803 0.506425 ESP Fit Center 1277 is at -11.112754 -3.809154 0.506425 ESP Fit Center 1278 is at -10.281369 -4.413190 0.506425 ESP Fit Center 1279 is at -10.727545 -1.169034 -0.453575 ESP Fit Center 1280 is at -11.430314 -1.871803 -0.453575 ESP Fit Center 1281 is at -11.687545 -2.831803 -0.453575 ESP Fit Center 1282 is at -10.395160 -0.851547 -1.201638 ESP Fit Center 1283 is at -11.226544 -1.455583 -1.201638 ESP Fit Center 1284 is at -8.921336 -0.770165 -2.161638 ESP Fit Center 1285 is at -9.881336 -0.512934 -2.161638 ESP Fit Center 1286 is at -10.841336 -0.770165 -2.161638 ESP Fit Center 1287 is at -11.544105 -1.472934 -2.161638 ESP Fit Center 1288 is at -11.801336 -2.432934 -2.161638 ESP Fit Center 1289 is at -8.536128 -1.455583 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ESP Fit Center 1344 is at -4.724976 3.911442 -0.874504 ESP Fit Center 1345 is at -5.204976 3.080058 -0.874504 ESP Fit Center 1346 is at -5.180843 5.333045 3.397876 ESP Fit Center 1347 is at -4.187020 6.083048 2.695107 ESP Fit Center 1348 is at -5.214667 6.083048 2.695107 ESP Fit Center 1349 is at -6.046052 5.479012 2.695107 ESP Fit Center 1350 is at -6.363612 4.501661 2.695107 ESP Fit Center 1351 is at -3.740843 6.164430 1.735107 ESP Fit Center 1352 is at -4.700843 6.421661 1.735107 ESP Fit Center 1353 is at -5.660843 6.164430 1.735107 ESP Fit Center 1354 is at -6.363612 5.461661 1.735107 ESP Fit Center 1355 is at -6.620843 4.501661 1.735107 ESP Fit Center 1356 is at -3.355635 5.479012 0.775107 ESP Fit Center 1357 is at -4.187020 6.083048 0.775107 ESP Fit Center 1358 is at -5.214667 6.083048 0.775107 ESP Fit Center 1359 is at -6.046052 5.479012 0.775107 ESP Fit Center 1360 is at -6.363612 4.501661 0.775107 ESP Fit Center 1361 is at -4.220843 5.333045 0.072339 ESP Fit Center 1362 is at -5.180843 5.333045 0.072339 ESP Fit Center 1363 is at -1.561083 5.243447 3.060989 ESP Fit Center 1364 is at -2.499281 5.695259 3.060989 ESP Fit Center 1365 is at -3.540602 5.695259 3.060989 ESP Fit Center 1366 is at -2.499281 5.695259 1.992888 ESP Fit Center 1367 is at -3.540602 1.132934 1.992888 ESP Fit Center 1368 is at -2.963854 3.574007 5.991151 ESP Fit Center 1369 is at -1.991954 3.574007 5.769321 ESP Fit Center 1370 is at -2.477904 4.415697 5.769321 ESP Fit Center 1371 is at -3.449803 4.415697 5.769321 ESP Fit Center 1372 is at -3.935753 3.574007 5.769321 ESP Fit Center 1373 is at -3.449803 2.732317 5.769321 ESP Fit Center 1374 is at -1.547020 4.603397 5.147768 ESP Fit Center 1375 is at -2.422671 5.239595 5.147768 ESP Fit Center 1376 is at -3.505036 5.239595 5.147768 ESP Fit Center 1377 is at -4.380687 4.603397 5.147768 ESP Fit Center 1378 is at -4.715156 3.574007 5.147768 ESP Fit Center 1379 is at -4.380687 2.544617 5.147768 ESP Fit Center 1380 is at -1.723292 5.371271 4.249598 ESP Fit Center 1381 is at -2.700621 5.741923 4.249598 ESP Fit Center 1382 is at -3.738253 5.615932 4.249598 ESP Fit Center 1383 is at -4.598480 5.022160 4.249598 ESP Fit Center 1384 is at -5.084234 4.096634 4.249598 ESP Fit Center 1385 is at -4.598480 2.125854 4.249598 ESP Fit Center 1386 is at -1.723292 5.371271 3.252704 ESP Fit Center 1387 is at -2.700621 5.741923 3.252704 ESP Fit Center 1388 is at -3.738253 5.615932 3.252704 ESP Fit Center 1389 is at -2.466035 5.481603 1.240565 ESP Fit Center 1390 is at -2.466035 0.919278 1.240565 ESP Fit Center 1391 is at -2.212413 5.057737 0.278240 ESP Fit Center 1392 is at 1.271323 3.142282 3.837748 ESP Fit Center 1393 is at -0.632760 3.329507 5.332779 ESP Fit Center 1394 is at 0.327240 3.329507 5.075548 ESP Fit Center 1395 is at -0.152760 4.160892 5.075548 ESP Fit Center 1396 is at -1.112760 4.160892 5.075548 ESP Fit Center 1397 is at -0.152760 2.498123 5.075548 ESP Fit Center 1398 is at 1.030009 3.329507 4.372779 ESP Fit Center 1399 is at 0.712448 2.352156 4.372779 ESP Fit Center 1400 is at 1.063343 1.778534 4.343182 ESP Fit Center 1401 is at 2.023343 1.778534 4.085950 ESP Fit Center 1402 is at 1.543343 2.609918 4.085950 ESP Fit Center 1403 is at 1.543343 0.947150 4.085950 ESP Fit Center 1404 is at 2.726112 1.778534 3.383182 ESP Fit Center 1405 is at 2.408551 2.755885 3.383182 ESP Fit Center 1406 is at 2.983343 1.778534 2.423182 ESP Fit Center 1407 is at 2.726112 2.738534 2.423182 ESP Fit Center 1408 is at 2.726112 1.778534 1.463182 ESP Fit Center 1409 is at 2.408551 2.755885 1.463182 ESP Fit Center 1410 is at 1.190337 0.684223 4.434828 ESP Fit Center 1411 is at 0.892466 1.698679 4.434828 ESP Fit Center 1412 is at 0.532239 -0.582999 4.739696 ESP Fit Center 1413 is at 1.367314 -0.582999 4.073747 ESP Fit Center 1414 is at 1.069443 -1.597455 4.073747 ESP Fit Center 1415 is at -0.731741 -2.314954 5.521921 ESP Fit Center 1416 is at 0.623994 -1.413143 4.855971 ESP Fit Center 1417 is at 0.326123 -2.427599 4.855971 ESP Fit Center 1418 is at 0.855710 -2.428356 3.893646 ESP Fit Center 1419 is at -2.711259 -3.242494 2.825545 ESP Fit Center 1420 is at -1.513400 -3.260411 5.157235 ESP Fit Center 1421 is at -0.553400 -3.260411 5.157235 ESP Fit Center 1422 is at 0.629369 -2.429027 4.454466 ESP Fit Center 1423 is at -2.378608 -3.406378 4.454466 ESP Fit Center 1424 is at -1.547223 -4.010414 4.454466 ESP Fit Center 1425 is at -0.519576 -4.010414 4.454466 ESP Fit Center 1426 is at 0.311809 -3.406378 4.454466 ESP Fit Center 1427 is at -2.696168 -3.389027 3.494466 ESP Fit Center 1428 is at -1.993400 -4.091795 3.494466 ESP Fit Center 1429 is at -1.033400 -4.349027 3.494466 ESP Fit Center 1430 is at -0.073400 -4.091795 3.494466 ESP Fit Center 1431 is at -1.547223 -4.010414 2.534466 ESP Fit Center 1432 is at -0.519576 -4.010414 2.534466 ESP Fit Center 1433 is at -0.879755 -0.643426 6.405638 ESP Fit Center 1434 is at -1.400415 0.258384 6.405638 ESP Fit Center 1435 is at -0.044680 -0.643426 5.739688 ESP Fit Center 1436 is 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-1.966098 5.981354 ESP Fit Center 1455 is at -2.973387 -2.570134 5.981354 ESP Fit Center 1456 is at -1.945739 -2.570134 5.981354 ESP Fit Center 1457 is at -4.122332 -0.028747 5.021354 ESP Fit Center 1458 is at -4.379563 -0.988747 5.021354 ESP Fit Center 1459 is at -4.122332 -1.948747 5.021354 ESP Fit Center 1460 is at -3.419563 -2.651516 5.021354 ESP Fit Center 1461 is at -2.459563 -2.908747 5.021354 ESP Fit Center 1462 is at -1.592647 0.662832 6.417153 ESP Fit Center 1463 is at -0.551326 0.662832 6.179478 ESP Fit Center 1464 is at -2.633968 0.662832 6.179478 ESP Fit Center 1465 is at 0.283748 0.662832 5.513529 ESP Fit Center 1466 is at -0.014123 1.677288 5.513529 ESP Fit Center 1467 is at -3.932474 0.662832 4.551203 ESP Fit Center 1468 is at -3.932474 0.662832 3.483103 ESP Fit Center 1469 is at -1.941285 1.514084 6.496695 ESP Fit Center 1470 is at -0.981285 1.514084 6.239464 ESP Fit Center 1471 is at -1.461285 2.345468 6.239464 ESP Fit Center 1472 is at -2.421285 2.345468 6.239464 ESP Fit Center 1473 is at -2.901285 1.514084 6.239464 ESP Fit Center 1474 is at -0.596077 2.491435 5.536695 ESP Fit Center 1475 is at -1.427462 3.095471 5.536695 ESP Fit Center 1476 is at -3.604054 1.514084 5.536695 ESP Fit Center 1477 is at -3.861285 1.514084 4.576695 ESP Fit Center 1478 is at 2.412340 3.155219 2.238129 ESP Fit Center 1479 is at -1.154629 5.999783 1.170028 ESP Fit Center 1480 is at 2.716456 4.135784 0.983166 ESP Fit Center 1481 is at 2.466311 3.120904 0.983166 ESP Fit Center 1482 is at 2.716456 4.135784 -0.013728 ESP Fit Center 1483 is at -0.241782 6.177709 -0.013728 ESP Fit Center 1484 is at -1.102009 5.583937 -0.013728 ESP Fit Center 1485 is at 2.466311 3.120904 -0.013728 ESP Fit Center 1486 is at 1.565650 3.400820 4.011326 ESP Fit Center 1487 is at 2.364691 4.093194 4.011326 ESP Fit Center 1488 is at -0.672692 6.937000 3.049000 ESP Fit Center 1489 is at -1.321945 6.122863 3.049000 ESP Fit Center 1490 is at 2.245025 3.278299 3.049000 ESP Fit Center 1491 is at -0.672692 6.937000 1.980900 ESP Fit Center 1492 is at -1.321945 6.122863 1.980900 ESP Fit Center 1493 is at -0.442611 6.525735 1.018575 ESP Fit Center 1494 is at 0.534939 5.104277 5.413389 ESP Fit Center 1495 is at 1.494939 5.104277 5.156158 ESP Fit Center 1496 is at 1.014939 5.935661 5.156158 ESP Fit Center 1497 is at 0.054939 5.935661 5.156158 ESP Fit Center 1498 is at -0.425061 5.104277 5.156158 ESP Fit Center 1499 is at 0.054939 4.272892 5.156158 ESP Fit Center 1500 is at 1.014939 4.272892 5.156158 ESP Fit Center 1501 is at 1.880147 6.081628 4.453389 ESP Fit Center 1502 is at 1.048762 6.685664 4.453389 ESP Fit Center 1503 is at 0.021115 6.685664 4.453389 ESP Fit Center 1504 is at -0.810270 6.081628 4.453389 ESP Fit Center 1505 is at -1.127830 5.104277 4.453389 ESP Fit Center 1506 is at 1.048762 3.522890 4.453389 ESP Fit Center 1507 is at 1.880147 4.126926 4.453389 ESP Fit Center 1508 is at 2.231367 7.030238 4.204746 ESP Fit Center 1509 is at 3.169565 7.957778 2.576471 ESP Fit Center 1510 is at 3.818818 7.143641 1.508370 ESP Fit Center 1511 is at 3.169565 7.957778 1.508370 ESP Fit Center 1512 is at -0.397404 7.143641 1.508370 ESP Fit Center 1513 is at 3.587102 6.128428 0.546045 ESP Fit Center 1514 is at 3.289231 5.113972 0.546045 ESP Fit Center 1515 is at 3.359182 6.196327 -0.005461 ESP Fit Center 1516 is at 3.041622 7.173678 -0.005461 ESP Fit Center 1517 is at 2.210237 7.777714 -0.005461 ESP Fit Center 1518 is at 1.182590 7.777714 -0.005461 ESP Fit Center 1519 is at 0.351205 7.173678 -0.005461 ESP Fit Center 1520 is at 3.041622 5.218976 -0.005461 ESP Fit Center 1521 is at 1.446960 7.107276 4.364217 ESP Fit Center 1522 is at 1.926960 7.938660 4.106986 ESP Fit Center 1523 is at 0.966960 7.938660 4.106986 ESP Fit Center 1524 is at 0.486960 7.107276 4.106986 ESP Fit Center 1525 is at 2.792168 8.084627 3.404217 ESP Fit Center 1526 is at 1.960783 8.688663 3.404217 ESP Fit Center 1527 is at 0.933136 8.688663 3.404217 ESP Fit Center 1528 is at 0.101751 8.084627 3.404217 ESP Fit Center 1529 is at -0.215809 7.107276 3.404217 ESP Fit Center 1530 is at 3.109728 8.067276 2.444217 ESP Fit Center 1531 is at 2.406960 8.770044 2.444217 ESP Fit Center 1532 is at 1.446960 9.027276 2.444217 ESP Fit Center 1533 is at 0.486960 8.770044 2.444217 ESP Fit Center 1534 is at -0.215809 8.067276 2.444217 ESP Fit Center 1535 is at 1.960783 8.688663 1.484217 ESP Fit Center 1536 is at 0.933136 8.688663 1.484217 ESP Fit Center 1537 is at 0.101751 8.084627 1.484217 ESP Fit Center 1538 is at 2.697423 5.797184 4.285793 ESP Fit Center 1539 is at 3.657423 5.797184 4.028562 ESP Fit Center 1540 is at 3.177423 6.628568 4.028562 ESP Fit Center 1541 is at 3.177423 4.965800 4.028562 ESP Fit Center 1542 is at 4.360192 5.797184 3.325793 ESP Fit Center 1543 is at 4.042631 6.774535 3.325793 ESP Fit Center 1544 is at 3.211247 4.215797 3.325793 ESP Fit Center 1545 is at 4.042631 4.819833 3.325793 ESP Fit Center 1546 is at 4.617423 5.797184 2.365793 ESP Fit Center 1547 is at 4.360192 6.757184 2.365793 ESP Fit Center 1548 is at 3.657423 4.134415 2.365793 ESP Fit Center 1549 is at 4.360192 4.837184 2.365793 ESP Fit Center 1550 is at 4.360192 5.797184 1.405793 ESP Fit Center 1551 is at 4.042631 6.774535 1.405793 ESP Fit Center 1552 is at 3.211247 4.215797 1.405793 ESP Fit Center 1553 is at 4.042631 4.819833 1.405793 ESP Fit Center 1554 is at 4.563134 -4.406670 0.903432 ESP Fit Center 1555 is at 5.501331 -3.954858 0.903432 ESP Fit Center 1556 is at 5.501331 -3.954858 -0.164669 ESP Fit Center 1557 is at 3.009802 -4.995542 -0.269682 ESP Fit Center 1558 is at 4.051123 -4.995542 -0.269682 ESP Fit Center 1559 is at 4.989321 -4.543729 -0.269682 ESP Fit Center 1560 is at 3.009802 -4.995542 -1.337783 ESP Fit Center 1561 is at 1.730075 -2.185737 -2.300108 ESP Fit Center 1562 is at 4.851831 -5.018442 -1.407547 ESP Fit Center 1563 is at 5.790028 -4.566630 -1.407547 ESP Fit Center 1564 is at 3.810510 -0.456117 -2.475647 ESP Fit Center 1565 is at 4.851831 -5.018442 -2.475647 ESP Fit Center 1566 is at 5.790028 -4.566630 -2.475647 ESP Fit Center 1567 is at 4.064131 -0.879983 -3.437973 ESP Fit Center 1568 is at 3.102392 -1.319194 -3.437973 ESP Fit Center 1569 is at 6.138469 -4.464899 -1.381208 ESP Fit Center 1570 is at 5.097148 0.097426 -2.449309 ESP Fit Center 1571 is at 4.158950 -0.354386 -2.449309 ESP Fit Center 1572 is at 6.138469 -4.464899 -2.449309 ESP Fit Center 1573 is at 4.389030 -0.765651 -3.411634 ESP Fit Center 1574 is at 5.097148 -1.281926 -4.077584 ESP Fit Center 1575 is at 6.717245 -3.858175 -0.242220 ESP Fit Center 1576 is at 7.655443 -3.406363 -0.242220 ESP Fit Center 1577 is at 5.675924 0.704150 -1.310320 ESP Fit Center 1578 is at 4.737726 0.252338 -1.310320 ESP Fit Center 1579 is at 8.033114 -3.286739 -0.196099 ESP Fit Center 1580 is at 6.053596 0.823775 -1.264199 ESP Fit Center 1581 is at 9.540638 -1.447333 1.970882 ESP Fit Center 1582 is at 8.482774 1.848286 1.008557 ESP Fit Center 1583 is at 7.441453 -2.714039 1.008557 ESP Fit Center 1584 is at 8.482774 -2.714039 1.008557 ESP Fit Center 1585 is at 9.420972 -2.262227 1.008557 ESP Fit Center 1586 is at 10.070225 -1.448089 1.008557 ESP Fit Center 1587 is at 8.482774 1.848286 -0.059544 ESP Fit Center 1588 is at 7.441453 1.848286 -0.059544 ESP Fit Center 1589 is at 6.503255 1.396474 -0.059544 ESP Fit Center 1590 is at 5.933385 1.013724 3.125297 ESP Fit Center 1591 is at 7.941646 -2.111191 3.125297 ESP Fit Center 1592 is at 8.740688 -1.418817 3.125297 ESP Fit Center 1593 is at 6.641503 1.876801 2.162971 ESP Fit Center 1594 is at 5.703305 1.424989 2.162971 ESP Fit Center 1595 is at 7.682824 -2.685524 2.162971 ESP Fit Center 1596 is at 8.621022 -2.233712 2.162971 ESP Fit Center 1597 is at 7.682824 1.876801 1.094871 ESP Fit Center 1598 is at 6.641503 1.876801 1.094871 ESP Fit Center 1599 is at 5.703305 1.424989 1.094871 ESP Fit Center 1600 is at 5.933385 1.013724 0.132546 ESP Fit Center 1601 is at 6.394778 -1.869632 3.735164 ESP Fit Center 1602 is at 5.607079 0.889475 3.069214 ESP Fit Center 1603 is at 6.653601 -2.674651 3.069214 ESP Fit Center 1604 is at 5.353457 1.313341 2.106889 ESP Fit Center 1605 is at 6.394778 -3.248984 2.106889 ESP Fit Center 1606 is at 7.332976 -2.797172 2.106889 ESP Fit Center 1607 is at 5.353457 1.313341 1.038789 ESP Fit Center 1608 is at 4.415259 0.861529 1.038789 ESP Fit Center 1609 is at 7.332976 -2.797172 1.038789 ESP Fit Center 1610 is at 5.607079 0.889475 0.076463 ESP Fit Center 1611 is at 5.889068 -3.838475 0.925177 ESP Fit Center 1612 is at 6.827266 -3.386663 0.925177 ESP Fit Center 1613 is at 5.889068 0.723850 -0.142923 ESP Fit Center 1614 is at 4.847747 0.723850 -0.142923 ESP Fit Center 1615 is at 10.266327 -1.030665 -0.486431 ESP Fit Center 1616 is at 10.498042 -0.015452 -1.448757 ESP Fit Center 1617 is at 9.848789 0.798685 -1.448757 ESP Fit Center 1618 is at 10.498042 -0.015452 -2.516857 ESP Fit Center 1619 is at 10.873896 -1.146645 -1.669133 ESP Fit Center 1620 is at 9.286445 -4.443020 -1.669133 ESP Fit Center 1621 is at 9.286445 -4.443020 -2.737233 ESP Fit Center 1622 is at 10.224643 -3.991208 -2.737233 ESP Fit Center 1623 is at 8.498746 -4.019154 -3.699558 ESP Fit Center 1624 is at 7.724464 -2.161858 -4.365508 ESP Fit Center 1625 is at 8.245124 -3.063668 -4.365508 ESP Fit Center 1626 is at 9.998848 0.817403 -2.362675 ESP Fit Center 1627 is at 5.782626 0.817403 -2.362675 ESP Fit Center 1628 is at 9.349595 1.631541 -3.430775 ESP Fit Center 1629 is at 6.431879 1.631541 -3.430775 ESP Fit Center 1630 is at 7.623698 1.659487 -4.393101 ESP Fit Center 1631 is at 6.661959 1.220275 -4.393101 ESP Fit Center 1632 is at 7.623698 -2.055106 -4.393101 ESP Fit Center 1633 is at 7.370077 0.704001 -5.059050 ESP Fit Center 1634 is at 6.849416 -0.197810 -5.059050 ESP Fit Center 1635 is at 7.370077 -1.099620 -5.059050 ESP Fit Center 1636 is at 3.629585 -1.146176 4.381428 ESP Fit Center 1637 is at 2.558071 -1.146176 4.381428 ESP Fit Center 1638 is at 2.022314 -2.074134 4.381428 ESP Fit Center 1639 is at 1.113929 -2.074134 3.774465 ESP Fit Center 1640 is at 3.352179 -4.862189 1.794566 ESP Fit Center 1641 is at 3.893212 -4.534386 0.723052 ESP Fit Center 1642 is at 2.886394 -0.648004 4.433401 ESP Fit Center 1643 is at 3.858293 -0.648004 4.211571 ESP Fit Center 1644 is at 3.372343 0.193686 4.211571 ESP Fit Center 1645 is at 2.400444 0.193686 4.211571 ESP Fit Center 1646 is at 1.914494 -0.648004 4.211571 ESP Fit Center 1647 is at 4.303227 0.381386 3.590018 ESP Fit Center 1648 is at 3.427576 1.017584 3.590018 ESP Fit Center 1649 is at 4.126955 1.149260 2.691848 ESP Fit Center 1650 is at 3.149626 1.519912 2.691848 ESP Fit Center 1651 is at 4.126955 1.149260 1.694954 ESP Fit Center 1652 is at 3.149626 1.519912 1.694954 ESP Fit Center 1653 is at 3.803789 -2.817483 5.122193 ESP Fit Center 1654 is at 4.775689 -2.817483 4.900363 ESP Fit Center 1655 is at 4.289739 -1.975794 4.900363 ESP Fit Center 1656 is at 3.317839 -1.975794 4.900363 ESP Fit Center 1657 is at 2.831890 -2.817483 4.900363 ESP Fit Center 1658 is at 3.317839 -3.659173 4.900363 ESP Fit Center 1659 is at 4.289739 -3.659173 4.900363 ESP Fit Center 1660 is at 5.555092 -2.817483 4.278810 ESP Fit Center 1661 is at 5.220623 -1.788093 4.278810 ESP Fit Center 1662 is at 4.344971 -1.151896 4.278810 ESP Fit Center 1663 is at 2.386956 -3.846873 4.278810 ESP Fit Center 1664 is at 3.262607 -4.483071 4.278810 ESP Fit Center 1665 is at 4.344971 -4.483071 4.278810 ESP Fit Center 1666 is at 5.220623 -3.846873 4.278810 ESP Fit Center 1667 is at 5.987628 -2.817483 3.380640 ESP Fit Center 1668 is at 2.169163 -4.265636 3.380640 ESP Fit Center 1669 is at 3.029389 -4.859408 3.380640 ESP Fit Center 1670 is at 4.067022 -4.985399 3.380640 ESP Fit Center 1671 is at 5.044351 -4.614747 3.380640 ESP Fit Center 1672 is at 5.737482 -3.832364 3.380640 ESP Fit Center 1673 is at 3.029389 -4.859408 2.383746 ESP Fit Center 1674 is at 4.067022 -4.985399 2.383746 ESP Fit Center 1675 is at 5.044351 -4.614747 2.383746 ESP Fit Center 1676 is at 5.737482 -3.832364 2.383746 ESP Fit Center 1677 is at 1.249185 -3.619661 3.694393 ESP Fit Center 1678 is at 0.541068 -4.135936 3.028444 ESP Fit Center 1679 is at 1.502807 -4.575147 3.028444 ESP Fit Center 1680 is at 0.310987 -4.547201 2.066118 ESP Fit Center 1681 is at 1.249185 -4.999013 2.066118 ESP Fit Center 1682 is at 2.290506 -4.999013 2.066118 ESP Fit Center 1683 is at 1.249185 -4.999013 0.998018 ESP Fit Center 1684 is at 2.290506 -4.999013 0.998018 ESP Fit Center 1685 is at 1.081186 -4.620285 -0.206123 ESP Fit Center 1686 is at 0.635010 -3.038898 -0.908892 ESP Fit Center 1687 is at 5.645607 0.503499 -2.169340 ESP Fit Center 1688 is at 5.328046 0.486148 -3.129340 ESP Fit Center 1689 is at 5.645607 0.503499 -4.089340 ESP Fit Center 1690 is at 5.328046 -0.473852 -4.089340 ESP Fit Center 1691 is at 6.510815 0.357533 -4.792109 ESP Fit Center 1692 is at 6.030815 -0.473852 -4.792109 ESP Fit Center 1693 is at 6.510815 -1.305236 -4.792109 ESP Fit Center 1694 is at 8.349233 1.534096 -0.873587 ESP Fit Center 1695 is at 7.389233 1.534096 -0.873587 ESP Fit Center 1696 is at 9.214441 1.680062 -1.576356 ESP Fit Center 1697 is at 8.383057 2.284099 -1.576356 ESP Fit Center 1698 is at 7.355409 2.284099 -1.576356 ESP Fit Center 1699 is at 6.524025 1.680062 -1.576356 ESP Fit Center 1700 is at 9.532002 1.662712 -2.536356 ESP Fit Center 1701 is at 8.829233 2.365480 -2.536356 ESP Fit Center 1702 is at 7.869233 2.622712 -2.536356 ESP Fit Center 1703 is at 6.909233 2.365480 -2.536356 ESP Fit Center 1704 is at 6.206464 1.662712 -2.536356 ESP Fit Center 1705 is at 8.383057 2.284099 -3.496356 ESP Fit Center 1706 is at 7.355409 2.284099 -3.496356 ESP Fit Center 1707 is at 10.368834 -0.214969 -3.690091 ESP Fit Center 1708 is at 10.111603 0.745031 -3.690091 ESP Fit Center 1709 is at 10.111603 -0.214969 -4.650091 ESP Fit Center 1710 is at 9.794042 0.762382 -4.650091 ESP Fit Center 1711 is at 8.962658 1.366418 -4.650091 ESP Fit Center 1712 is at 9.794042 -1.192320 -4.650091 ESP Fit Center 1713 is at 9.408834 -0.214969 -5.352860 ESP Fit Center 1714 is at 8.928834 0.616415 -5.352860 ESP Fit Center 1715 is at 7.968834 0.616415 -5.352860 ESP Fit Center 1716 is at 7.488834 -0.214969 -5.352860 ESP Fit Center 1717 is at 7.968834 -1.046353 -5.352860 ESP Fit Center 1718 is at 8.928834 -1.046353 -5.352860 ESP Fit Center 1719 is at 8.448834 -0.214969 -5.610091 ESP Fit Center 1720 is at 9.280031 -2.485221 0.472786 ESP Fit Center 1721 is at 10.240031 -2.485221 0.215555 ESP Fit Center 1722 is at 8.800031 -3.316605 0.215555 ESP Fit Center 1723 is at 9.760031 -3.316605 0.215555 ESP Fit Center 1724 is at 10.942800 -2.485221 -0.487214 ESP Fit Center 1725 is at 10.625240 -1.507870 -0.487214 ESP Fit Center 1726 is at 8.766208 -4.066608 -0.487214 ESP Fit Center 1727 is at 9.793855 -4.066608 -0.487214 ESP Fit Center 1728 is at 10.625240 -3.462572 -0.487214 ESP Fit Center 1729 is at 11.200031 -2.485221 -1.447214 ESP Fit Center 1730 is at 9.280031 -4.405221 -1.447214 ESP Fit Center 1731 is at 10.240031 -4.147990 -1.447214 ESP Fit Center 1732 is at 10.942800 -3.445221 -1.447214 ESP Fit Center 1733 is at 7.483775 -4.319037 -1.380675 ESP Fit Center 1734 is at 7.037599 -4.400418 -2.340675 ESP Fit Center 1735 is at 7.997599 -4.657650 -2.340675 ESP Fit Center 1736 is at 7.483775 -4.319037 -3.300675 ESP Fit Center 1737 is at 8.511423 -4.319037 -3.300675 ESP Fit Center 1738 is at 7.517599 -3.569034 -4.003444 ESP Fit Center 1739 is at 11.241128 -2.169725 -2.998306 ESP Fit Center 1740 is at 10.983897 -1.209725 -2.998306 ESP Fit Center 1741 is at 10.983897 -3.129725 -2.998306 ESP Fit Center 1742 is at 10.983897 -2.169725 -3.958306 ESP Fit Center 1743 is at 10.666336 -1.192374 -3.958306 ESP Fit Center 1744 is at 9.834952 -3.751113 -3.958306 ESP Fit Center 1745 is at 10.666336 -3.147076 -3.958306 ESP Fit Center 1746 is at 10.281128 -2.169725 -4.661075 ESP Fit Center 1747 is at 9.801128 -1.338341 -4.661075 ESP Fit Center 1748 is at 8.361128 -2.169725 -4.661075 ESP Fit Center 1749 is at 8.841128 -3.001110 -4.661075 ESP Fit Center 1750 is at 9.801128 -3.001110 -4.661075 ESP Fit Center 1751 is at 9.321128 -2.169725 -4.918306 ESP Fit Center 1752 is at 5.317386 -0.951543 4.286804 ESP Fit Center 1753 is at 6.277386 -0.951543 4.029573 ESP Fit Center 1754 is at 5.797386 -0.120159 4.029573 ESP Fit Center 1755 is at 4.837386 -0.120159 4.029573 ESP Fit Center 1756 is at 4.357386 -0.951543 4.029573 ESP Fit Center 1757 is at 5.797386 -1.782928 4.029573 ESP Fit Center 1758 is at 4.803563 0.629844 3.326804 ESP Fit Center 1759 is at 7.491583 -0.004080 4.368386 ESP Fit Center 1760 is at 8.451583 -0.004080 4.111155 ESP Fit Center 1761 is at 7.971583 0.827305 4.111155 ESP Fit Center 1762 is at 7.011583 0.827305 4.111155 ESP Fit Center 1763 is at 6.531583 -0.004080 4.111155 ESP Fit Center 1764 is at 7.011583 -0.835464 4.111155 ESP Fit Center 1765 is at 7.971583 -0.835464 4.111155 ESP Fit Center 1766 is at 9.154352 -0.004080 3.408386 ESP Fit Center 1767 is at 8.836791 0.973271 3.408386 ESP Fit Center 1768 is at 8.005407 1.577307 3.408386 ESP Fit Center 1769 is at 6.977759 1.577307 3.408386 ESP Fit Center 1770 is at 6.146375 0.973271 3.408386 ESP Fit Center 1771 is at 8.836791 -0.981431 3.408386 ESP Fit Center 1772 is at 9.411583 -0.004080 2.448386 ESP Fit Center 1773 is at 9.154352 0.955920 2.448386 ESP Fit Center 1774 is at 8.451583 1.658689 2.448386 ESP Fit Center 1775 is at 7.491583 1.915920 2.448386 ESP Fit Center 1776 is at 9.810761 -0.046118 2.171153 ESP Fit Center 1777 is at 9.330761 0.785266 2.171153 ESP Fit Center 1778 is at 10.513530 -0.046118 1.468384 ESP Fit Center 1779 is at 10.195970 0.931233 1.468384 ESP Fit Center 1780 is at 9.364585 1.535269 1.468384 ESP Fit Center 1781 is at 10.195970 -1.023469 1.468384 ESP Fit Center 1782 is at 10.770761 -0.046118 0.508384 ESP Fit Center 1783 is at 10.513530 0.913882 0.508384 ESP Fit Center 1784 is at 9.810761 1.616651 0.508384 ESP Fit Center 1785 is at 8.850761 1.873882 0.508384 ESP Fit Center 1786 is at 10.513530 -1.006118 0.508384 ESP Fit Center 1787 is at 10.513530 -0.046118 -0.451616 ESP Fit Center 1788 is at 10.195970 0.931233 -0.451616 ESP Fit Center 1789 is at 9.364585 1.535269 -0.451616 ESP Fit Center 1790 is at 5.630751 -3.800500 -3.689107 ESP Fit Center 1791 is at 6.658399 -3.800500 -3.689107 ESP Fit Center 1792 is at 7.104575 -2.219113 -4.391876 ESP Fit Center 1793 is at 5.664575 -1.387729 -4.391876 ESP Fit Center 1794 is at 5.184575 -2.219113 -4.391876 ESP Fit Center 1795 is at 5.664575 -3.050498 -4.391876 ESP Fit Center 1796 is at 6.624575 -3.050498 -4.391876 ESP Fit Center 1797 is at 6.144575 -2.219113 -4.649107 ESP Fit Center 1798 is at 2.076378 -3.139500 -2.758346 ESP Fit Center 1799 is at 2.333609 -4.099500 -2.758346 ESP Fit Center 1800 is at 3.036378 -4.802269 -2.758346 ESP Fit Center 1801 is at 3.996378 -5.059500 -2.758346 ESP Fit Center 1802 is at 2.651170 -2.162149 -3.718346 ESP Fit Center 1803 is at 2.333609 -3.139500 -3.718346 ESP Fit Center 1804 is at 2.651170 -4.116851 -3.718346 ESP Fit Center 1805 is at 3.482554 -4.720887 -3.718346 ESP Fit Center 1806 is at 4.510202 -4.720887 -3.718346 ESP Fit Center 1807 is at 5.341586 -4.116851 -3.718346 ESP Fit Center 1808 is at 4.956378 -3.139500 -4.421115 ESP Fit Center 1809 is at 4.476378 -2.308116 -4.421115 ESP Fit Center 1810 is at 3.516378 -2.308116 -4.421115 ESP Fit Center 1811 is at 3.036378 -3.139500 -4.421115 ESP Fit Center 1812 is at 3.516378 -3.970885 -4.421115 ESP Fit Center 1813 is at 4.476378 -3.970885 -4.421115 ESP Fit Center 1814 is at 3.996378 -3.139500 -4.678346 ESP Fit Center 1815 is at 0.976121 -4.055998 -0.818374 ESP Fit Center 1816 is at 1.678890 -4.758767 -0.818374 ESP Fit Center 1817 is at 2.638890 -5.015998 -0.818374 ESP Fit Center 1818 is at 0.976121 -3.095998 -1.778374 ESP Fit Center 1819 is at 1.293682 -4.073349 -1.778374 ESP Fit Center 1820 is at 2.125066 -4.677385 -1.778374 ESP Fit Center 1821 is at 1.678890 -3.095998 -2.481143 ESP Fit Center 1822 is at 2.158890 -3.927382 -2.481143 ESP Fit Center 1823 is at 3.832854 5.834054 -1.685297 ESP Fit Center 1824 is at 3.535900 6.845385 -1.685297 ESP Fit Center 1825 is at 4.122239 5.834054 -2.765297 ESP Fit Center 1826 is at 3.874824 6.837856 -2.765297 ESP Fit Center 1827 is at 3.189259 7.611700 -2.765297 ESP Fit Center 1828 is at 2.222598 7.978306 -2.765297 ESP Fit Center 1829 is at 3.874824 4.830252 -2.765297 ESP Fit Center 1830 is at 3.832854 5.834054 -3.845297 ESP Fit Center 1831 is at 3.535900 6.845385 -3.845297 ESP Fit Center 1832 is at 2.739320 7.535626 -3.845297 ESP Fit Center 1833 is at 1.696023 7.685629 -3.845297 ESP Fit Center 1834 is at 3.535900 4.822724 -3.845297 ESP Fit Center 1835 is at 3.042239 5.834054 -4.635912 ESP Fit Center 1836 is at 2.502239 6.769362 -4.635912 ESP Fit Center 1837 is at 3.581813 5.522435 -1.160871 ESP Fit Center 1838 is at 3.334782 6.604747 -1.160871 ESP Fit Center 1839 is at 2.642618 7.472694 -1.160871 ESP Fit Center 1840 is at 2.120583 8.016910 -2.194116 ESP Fit Center 1841 is at 3.581813 4.489190 -2.194116 ESP Fit Center 1842 is at 1.642411 7.954368 -3.227361 ESP Fit Center 1843 is at 0.815632 7.412190 -4.103304 ESP Fit Center 1844 is at 3.349056 4.928703 -0.288160 ESP Fit Center 1845 is at 3.052102 3.917372 -0.288160 ESP Fit Center 1846 is at 3.638441 4.928703 -1.368160 ESP Fit Center 1847 is at 3.391026 3.924901 -1.368160 ESP Fit Center 1848 is at -0.017152 7.294216 0.088693 ESP Fit Center 1849 is at 1.299929 8.060480 -0.701922 ESP Fit Center 1850 is at 0.256632 8.210483 -0.701922 ESP Fit Center 1851 is at -0.702144 7.772625 -0.701922 ESP Fit Center 1852 is at -1.271994 6.885922 -0.701922 ESP Fit Center 1853 is at -1.271994 5.831895 -0.701922 ESP Fit Center 1854 is at 1.749868 8.136554 -1.781922 ESP Fit Center 1855 is at 0.783207 8.503160 -1.781922 ESP Fit Center 1856 is at -0.243099 8.378543 -1.781922 ESP Fit Center 1857 is at -1.093935 7.791253 -1.781922 ESP Fit Center 1858 is at -1.574386 6.875830 -1.781922 ESP Fit Center 1859 is at 0.256632 8.210483 -2.861922 ESP Fit Center 1860 is at -0.702144 7.772625 -2.861922 ESP Fit Center 1861 is at -1.271994 6.885922 -2.861922 ESP Fit Center 1862 is at -1.665845 6.493993 -3.054992 ESP Fit Center 1863 is at -2.251131 5.618050 -3.054992 ESP Fit Center 1864 is at 2.490787 3.502493 -4.088237 ESP Fit Center 1865 is at 2.714686 4.684754 -4.849051 ESP Fit Center 1866 is at 1.789669 6.605572 -4.849051 ESP Fit Center 1867 is at 0.804561 7.079975 -4.849051 ESP Fit Center 1868 is at -0.288826 7.079975 -4.849051 ESP Fit Center 1869 is at -1.273934 6.605572 -4.849051 ESP Fit Center 1870 is at -1.955649 5.750728 -4.849051 ESP Fit Center 1871 is at 2.471384 3.618781 -4.849051 ESP Fit Center 1872 is at 2.228083 4.684754 -5.859493 ESP Fit Center 1873 is at 1.915318 5.749933 -5.859493 ESP Fit Center 1874 is at 1.076325 6.476925 -5.859493 ESP Fit Center 1875 is at -0.022523 6.634915 -5.859493 ESP Fit Center 1876 is at -1.032349 6.173743 -5.859493 ESP Fit Center 1877 is at -1.632540 5.239828 -5.859493 ESP Fit Center 1878 is at 1.915318 3.619575 -5.859493 ESP Fit Center 1879 is at 1.351255 4.684754 -6.558740 ESP Fit Center 1880 is at 0.804561 5.631655 -6.558740 ESP Fit Center 1881 is at -0.288826 5.631655 -6.558740 ESP Fit Center 1882 is at -0.835519 4.684754 -6.558740 ESP Fit Center 1883 is at -0.288826 3.737853 -6.558740 ESP Fit Center 1884 is at 0.804561 3.737853 -6.558740 ESP Fit Center 1885 is at 0.257868 4.684754 -6.808298 ESP Fit Center 1886 is at -1.677893 5.076335 -0.501422 ESP Fit Center 1887 is at -1.982920 5.583726 -1.377365 ESP Fit Center 1888 is at -2.336828 5.542655 -2.410611 ESP Fit Center 1889 is at -2.480506 5.134905 -3.988628 ESP Fit Center 1890 is at -3.331342 4.547615 -3.988628 ESP Fit Center 1891 is at -2.939551 4.528986 -5.068628 ESP Fit Center 1892 is at -3.509401 3.642283 -5.068628 ESP Fit Center 1893 is at -2.254559 4.050577 -5.859243 ESP Fit Center 1894 is at -2.794559 3.115270 -5.859243 ESP Fit Center 1895 is at -2.254559 2.179963 -5.859243 ESP Fit Center 1896 is at -1.714559 3.115270 -6.148628 ESP Fit Center 1897 is at 0.329614 -0.303424 -5.426275 ESP Fit Center 1898 is at -0.980114 2.328051 -6.011561 ESP Fit Center 1899 is at 0.053131 0.538418 -6.011561 ESP Fit Center 1900 is at -0.463491 1.433234 -6.217087 ESP Fit Center 1901 is at -0.824857 -1.425915 -4.056202 ESP Fit Center 1902 is at -2.310208 -0.695380 -5.136202 ESP Fit Center 1903 is at -1.351432 -1.133239 -5.136202 ESP Fit Center 1904 is at -0.308134 -0.983235 -5.136202 ESP Fit Center 1905 is at -2.165216 0.718336 -5.926816 ESP Fit Center 1906 is at -1.625216 -0.216971 -5.926816 ESP Fit Center 1907 is at -0.545216 -0.216971 -5.926816 ESP Fit Center 1908 is at -1.085216 0.718336 -6.216202 ESP Fit Center 1909 is at 2.177482 1.806982 -5.259246 ESP Fit Center 1910 is at 1.880528 2.818313 -5.259246 ESP Fit Center 1911 is at 1.880528 0.795651 -5.259246 ESP Fit Center 1912 is at 1.386867 1.806982 -6.049861 ESP Fit Center 1913 is at 0.846867 2.742289 -6.049861 ESP Fit Center 1914 is at -0.233133 2.742289 -6.049861 ESP Fit Center 1915 is at 0.846867 0.871674 -6.049861 ESP Fit Center 1916 is at 0.306867 1.806982 -6.339246 ESP Fit Center 1917 is at 1.768594 -1.197044 -3.374093 ESP Fit Center 1918 is at 1.006420 -0.983444 -4.250036 ESP Fit Center 1919 is at 1.819426 -0.278970 -4.250036 ESP Fit Center 1920 is at 2.989491 3.107273 -0.959357 ESP Fit Center 1921 is at 3.928686 1.157014 -3.025848 ESP Fit Center 1922 is at 1.989284 -1.274919 -3.025848 ESP Fit Center 1923 is at 3.681656 0.074702 -3.025848 ESP Fit Center 1924 is at 2.227317 -0.579645 -3.901791 ESP Fit Center 1925 is at 3.040323 0.124829 -3.901791 ESP Fit Center 1926 is at 2.467457 1.157014 -4.487077 ESP Fit Center 1927 is at 1.950834 0.262197 -4.487077 ESP Fit Center 1928 is at 3.526157 2.891564 -1.390855 ESP Fit Center 1929 is at 4.112495 1.880233 -2.470855 ESP Fit Center 1930 is at 3.865080 2.884035 -2.470855 ESP Fit Center 1931 is at 3.179515 3.657879 -2.470855 ESP Fit Center 1932 is at 3.823110 1.880233 -3.550855 ESP Fit Center 1933 is at 3.526157 2.891564 -3.550855 ESP Fit Center 1934 is at 2.729577 3.581805 -3.550855 ESP Fit Center 1935 is at 3.032495 1.880233 -4.341470 ESP Fit Center 1936 is at 2.492495 2.815541 -4.341470 ESP Fit Center 1937 is at 4.369024 0.483284 -1.930654 ESP Fit Center 1938 is at 4.121993 1.565596 -1.930654 ESP Fit Center 1939 is at 4.398162 1.621952 0.676721 ESP Fit Center 1940 is at 3.601582 2.312192 0.676721 ESP Fit Center 1941 is at 4.737086 1.614423 -0.403279 ESP Fit Center 1942 is at 4.051521 2.388266 -0.403279 ESP Fit Center 1943 is at 4.695116 0.610621 -1.483279 ESP Fit Center 1944 is at 4.398162 1.621952 -1.483279 ESP Fit Center 1945 is at -0.705796 -2.675887 -2.441799 ESP Fit Center 1946 is at 0.404350 -2.675887 -2.441799 ESP Fit Center 1947 is at -1.400976 -1.686822 -3.317742 ESP Fit Center 1948 is at -0.422429 -2.133710 -3.317742 ESP Fit Center 1949 is at 0.642382 -1.980613 -3.317742 ESP Fit Center 1950 is at -3.440811 4.750552 -2.160178 ESP Fit Center 1951 is at -4.316754 4.165266 -2.160178 ESP Fit Center 1952 is at -3.962846 4.206336 -3.193423 ESP Fit Center 1953 is at -1.919227 5.104968 -0.455137 ESP Fit Center 1954 is at -3.012614 5.104968 -0.455137 ESP Fit Center 1955 is at -3.012614 5.104968 -1.576642 ESP Fit Center 1956 is at -3.997722 4.630565 -1.576642 ESP Fit Center 1957 is at -4.679438 3.775720 -1.576642 ESP Fit Center 1958 is at -4.859365 3.356199 -3.678981 ESP Fit Center 1959 is at -4.554337 2.848808 -4.554924 ESP Fit Center 1960 is at -5.135938 1.943821 -4.554924 ESP Fit Center 1961 is at -5.135938 0.868060 -4.554924 ESP Fit Center 1962 is at -4.998614 0.524470 -4.666146 ESP Fit Center 1963 is at -3.743772 1.986791 -5.456761 ESP Fit Center 1964 is at -4.283772 1.051483 -5.456761 ESP Fit Center 1965 is at -3.743772 0.116176 -5.456761 ESP Fit Center 1966 is at -2.663772 0.116176 -5.456761 ESP Fit Center 1967 is at -3.203772 1.051483 -5.746146 ESP Fit Center 1968 is at -6.002832 2.909535 -0.828042 ESP Fit Center 1969 is at -6.140554 1.816947 0.252572 ESP Fit Center 1970 is at -6.596665 2.773522 -1.197192 ESP Fit Center 1971 is at -7.166514 1.886819 -1.197192 ESP Fit Center 1972 is at -6.137619 3.379441 -2.277192 ESP Fit Center 1973 is at -6.988456 2.792151 -2.277192 ESP Fit Center 1974 is at -7.468907 1.876727 -2.277192 ESP Fit Center 1975 is at -7.468907 0.842884 -2.277192 ESP Fit Center 1976 is at -5.637889 3.211380 -3.357192 ESP Fit Center 1977 is at -6.596665 2.773522 -3.357192 ESP Fit Center 1978 is at -7.166514 1.886819 -3.357192 ESP Fit Center 1979 is at -7.166514 0.832793 -3.357192 ESP Fit Center 1980 is at -5.911672 2.295113 -4.147807 ESP Fit Center 1981 is at -6.451672 1.359806 -4.147807 ESP Fit Center 1982 is at -5.911672 0.424498 -4.147807 ESP Fit Center 1983 is at -5.371672 1.359806 -4.437192 ESP Fit Center 1984 is at -6.397209 -0.020192 -3.810797 ESP Fit Center 1985 is at -6.397209 -1.095953 -3.810797 ESP Fit Center 1986 is at -3.361246 -3.616084 -3.263289 ESP Fit Center 1987 is at -2.376138 -3.141681 -3.263289 ESP Fit Center 1988 is at -1.694422 -2.286836 -3.263289 ESP Fit Center 1989 is at -5.798347 -1.775937 -4.273730 ESP Fit Center 1990 is at -5.198156 -2.709852 -4.273730 ESP Fit Center 1991 is at -4.188330 -3.171024 -4.273730 ESP Fit Center 1992 is at -3.089482 -3.013034 -4.273730 ESP Fit Center 1993 is at -2.250489 -2.286042 -4.273730 ESP Fit Center 1994 is at -2.814552 -1.220863 -4.972978 ESP Fit Center 1995 is at -4.454633 -0.273962 -4.972978 ESP Fit Center 1996 is at -5.001326 -1.220863 -4.972978 ESP Fit Center 1997 is at -4.454633 -2.167764 -4.972978 ESP Fit Center 1998 is at -3.361246 -2.167764 -4.972978 ESP Fit Center 1999 is at -3.907939 -1.220863 -5.222536 ESP Fit Center 2000 is at -7.668011 -0.002079 -2.064966 ESP Fit Center 2001 is at -7.252419 -0.546511 -2.940909 ESP Fit Center 2002 is at -5.886599 -0.467345 1.779536 ESP Fit Center 2003 is at -5.346599 0.467963 1.490150 ESP Fit Center 2004 is at -6.426599 0.467963 1.490150 ESP Fit Center 2005 is at -6.152815 1.384230 0.699536 ESP Fit Center 2006 is at -7.111591 0.946372 0.699536 ESP Fit Center 2007 is at -6.652546 1.552290 -0.380464 ESP Fit Center 2008 is at -7.503382 0.965000 -0.380464 ESP Fit Center 2009 is at -5.230564 -5.171320 -1.882667 ESP Fit Center 2010 is at -5.757140 -4.878644 -2.962667 ESP Fit Center 2011 is at -4.713842 -4.728640 -2.962667 ESP Fit Center 2012 is at -3.917262 -4.038400 -2.962667 ESP Fit Center 2013 is at -6.030923 -2.091761 -3.753282 ESP Fit Center 2014 is at -6.030923 -3.962376 -3.753282 ESP Fit Center 2015 is at -4.950923 -3.962376 -3.753282 ESP Fit Center 2016 is at -5.490923 -3.027069 -4.042667 ESP Fit Center 2017 is at -4.627361 -4.089155 2.753413 ESP Fit Center 2018 is at -4.350878 -4.930997 2.168127 ESP Fit Center 2019 is at -7.391427 -4.276650 1.292184 ESP Fit Center 2020 is at -5.507303 -2.716478 3.330783 ESP Fit Center 2021 is at -4.427303 -2.716478 3.041398 ESP Fit Center 2022 is at -4.967303 -1.781170 3.041398 ESP Fit Center 2023 is at -6.047303 -1.781170 3.041398 ESP Fit Center 2024 is at -6.587303 -2.716478 3.041398 ESP Fit Center 2025 is at -6.047303 -3.651785 3.041398 ESP Fit Center 2026 is at -4.967303 -3.651785 3.041398 ESP Fit Center 2027 is at -4.730222 -1.014906 2.250783 ESP Fit Center 2028 is at -5.773519 -0.864903 2.250783 ESP Fit Center 2029 is at -6.732295 -1.302761 2.250783 ESP Fit Center 2030 is at -7.302145 -3.243491 2.250783 ESP Fit Center 2031 is at -6.732295 -4.130194 2.250783 ESP Fit Center 2032 is at -6.005915 -5.170443 2.142093 ESP Fit Center 2033 is at -4.925915 -5.170443 2.142093 ESP Fit Center 2034 is at -7.260756 -4.762149 1.351478 ESP Fit Center 2035 is at -6.690907 -5.648852 1.351478 ESP Fit Center 2036 is at -5.732131 -6.086710 1.351478 ESP Fit Center 2037 is at -4.688833 -5.936707 1.351478 ESP Fit Center 2038 is at -7.082698 -5.667481 0.271478 ESP Fit Center 2039 is at -6.231861 -6.254771 0.271478 ESP Fit Center 2040 is at -5.205555 -6.379387 0.271478 ESP Fit Center 2041 is at -6.690907 -5.648852 -0.808522 ESP Fit Center 2042 is at -5.732131 -6.086710 -0.808522 ESP Fit Center 2043 is at -3.636739 -3.133771 2.959169 ESP Fit Center 2044 is at -4.153362 -4.028588 2.753643 ESP Fit Center 2045 is at -3.120117 -4.028588 2.753643 ESP Fit Center 2046 is at -3.465913 -5.075563 2.297390 ESP Fit Center 2047 is at -2.432668 -5.075563 2.297390 ESP Fit Center 2048 is at -4.199543 -5.623614 1.712104 ESP Fit Center 2049 is at -3.220996 -6.070502 1.712104 ESP Fit Center 2050 is at -2.156185 -5.917405 1.712104 ESP Fit Center 2051 is at -2.394217 -6.612679 0.836161 ESP Fit Center 2052 is at -1.916045 -6.675221 -0.197085 ESP Fit Center 2053 is at -2.156185 -5.917405 -2.106273 ESP Fit Center 2054 is at -2.432668 -3.285930 -2.691559 ESP Fit Center 2055 is at -3.465913 -5.075563 -2.691559 ESP Fit Center 2056 is at -2.432668 -5.075563 -2.691559 ESP Fit Center 2057 is at -2.949290 -4.180746 -2.897085 ESP Fit Center 2058 is at -4.588832 -6.459949 0.566499 ESP Fit Center 2059 is at -3.630056 -6.897807 0.566499 ESP Fit Center 2060 is at -2.586758 -6.747804 0.566499 ESP Fit Center 2061 is at -4.980623 -6.478577 -0.513501 ESP Fit Center 2062 is at -4.129786 -7.065868 -0.513501 ESP Fit Center 2063 is at -3.103481 -7.190484 -0.513501 ESP Fit Center 2064 is at -2.136820 -6.823878 -0.513501 ESP Fit Center 2065 is at -5.158682 -5.573246 -1.593501 ESP Fit Center 2066 is at -4.588832 -6.459949 -1.593501 ESP Fit Center 2067 is at -3.630056 -6.897807 -1.593501 ESP Fit Center 2068 is at -2.586758 -6.747804 -1.593501 ESP Fit Center 2069 is at -4.443840 -5.046233 -2.384116 ESP Fit Center 2070 is at -3.903840 -5.981540 -2.384116 ESP Fit Center 2071 is at -2.823840 -5.981540 -2.384116 ESP Fit Center 2072 is at -2.132824 -4.818744 2.328917 ESP Fit Center 2073 is at -1.099578 -4.818744 2.328917 ESP Fit Center 2074 is at -1.887907 -5.813683 1.743630 ESP Fit Center 2075 is at -0.823095 -5.660586 1.743630 ESP Fit Center 2076 is at -0.010090 -4.956113 1.743630 ESP Fit Center 2077 is at -1.061128 -6.355861 0.867687 ESP Fit Center 2078 is at -1.616201 -6.623928 -0.165558 ESP Fit Center 2079 is at -0.010090 -2.891743 -2.074746 ESP Fit Center 2080 is at -1.887907 -5.813683 -2.074746 ESP Fit Center 2081 is at -0.582956 -3.923928 -2.660033 ESP Fit Center 2082 is at -1.099578 -3.029111 -2.660033 ESP Fit Center 2083 is at -2.132824 -3.029111 -2.660033 ESP Fit Center 2084 is at -1.099578 -4.818744 -2.660033 ESP Fit Center 2085 is at -1.616201 -3.923928 -2.865558 ESP Fit Center 2086 is at -1.095294 -6.462509 0.636945 ESP Fit Center 2087 is at -0.051996 -6.312506 0.636945 ESP Fit Center 2088 is at 0.744584 -5.622265 0.636945 ESP Fit Center 2089 is at -1.595024 -6.630570 -0.443055 ESP Fit Center 2090 is at -0.568718 -6.755186 -0.443055 ESP Fit Center 2091 is at 0.397942 -6.388580 -0.443055 ESP Fit Center 2092 is at 1.083507 -5.614737 -0.443055 ESP Fit Center 2093 is at 1.041537 -4.610935 -1.523055 ESP Fit Center 2094 is at -1.095294 -6.462509 -1.523055 ESP Fit Center 2095 is at -0.051996 -6.312506 -1.523055 ESP Fit Center 2096 is at 0.744584 -5.622265 -1.523055 ESP Fit Center 2097 is at 0.250922 -4.610935 -2.313670 ESP Fit Center 2098 is at -1.369078 -5.546242 -2.313670 ESP Fit Center 2099 is at -0.289078 -5.546242 -2.313670 ESP Fit Center 2100 is at -4.125041 0.241981 2.073488 ESP Fit Center 2101 is at -4.694891 -0.644722 2.073488 ESP Fit Center 2102 is at -8.524394 -3.856945 1.107023 ESP Fit Center 2103 is at -7.545847 -4.303833 1.107023 ESP Fit Center 2104 is at -7.545847 -0.524321 -2.711353 ESP Fit Center 2105 is at -7.757883 -1.564803 2.468942 ESP Fit Center 2106 is at -7.211190 -0.617902 2.219383 ESP Fit Center 2107 is at -8.304577 -0.617902 2.219383 ESP Fit Center 2108 is at -8.851270 -1.564803 2.219383 ESP Fit Center 2109 is at -8.304577 -2.511704 2.219383 ESP Fit Center 2110 is at -6.939426 0.227368 1.520136 ESP Fit Center 2111 is at -8.038274 0.385358 1.520136 ESP Fit Center 2112 is at -9.048100 -0.075814 1.520136 ESP Fit Center 2113 is at -9.648291 -1.009730 1.520136 ESP Fit Center 2114 is at -8.304577 0.830417 0.509694 ESP Fit Center 2115 is at -9.289685 0.356015 0.509694 ESP Fit Center 2116 is at -9.971400 -0.498830 0.509694 ESP Fit Center 2117 is at -8.304577 0.830417 -0.611811 ESP Fit Center 2118 is at -9.289685 0.356015 -0.611811 ESP Fit Center 2119 is at -9.971400 -0.498830 -0.611811 ESP Fit Center 2120 is at -8.038274 0.385358 -1.622253 ESP Fit Center 2121 is at -9.048100 -0.075814 -1.622253 ESP Fit Center 2122 is at -8.542588 -4.112732 0.951676 ESP Fit Center 2123 is at -8.297671 -5.107671 0.366390 ESP Fit Center 2124 is at -8.581038 -5.649849 -0.509553 ESP Fit Center 2125 is at -7.470893 -5.649849 -0.509553 ESP Fit Center 2126 is at -7.232860 -1.481257 -3.451987 ESP Fit Center 2127 is at -8.297671 -1.328160 -3.451987 ESP Fit Center 2128 is at -7.509343 -2.323099 -4.037273 ESP Fit Center 2129 is at -8.542588 -2.323099 -4.037273 ESP Fit Center 2130 is at -8.025966 -3.217916 -4.242799 ESP Fit Center 2131 is at -6.827719 -5.597461 -1.081363 ESP Fit Center 2132 is at 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2150 is at -9.996156 -4.051706 -3.947615 ESP Fit Center 2151 is at -8.962910 -4.051706 -3.947615 ESP Fit Center 2152 is at -9.767545 -2.831803 1.706425 ESP Fit Center 2153 is at -10.307545 -1.896496 1.417039 ESP Fit Center 2154 is at -10.847545 -2.831803 1.417039 ESP Fit Center 2155 is at -10.307545 -3.767110 1.417039 ESP Fit Center 2156 is at -9.227545 -3.767110 1.417039 ESP Fit Center 2157 is at -10.992538 -1.418087 0.626425 ESP Fit Center 2158 is at -11.562387 -2.304790 0.626425 ESP Fit Center 2159 is at -11.562387 -3.358816 0.626425 ESP Fit Center 2160 is at -10.992538 -4.245519 0.626425 ESP Fit Center 2161 is at -10.533492 -0.812168 -0.453575 ESP Fit Center 2162 is at -11.384329 -1.399458 -0.453575 ESP Fit Center 2163 is at -11.864780 -2.314881 -0.453575 ESP Fit Center 2164 is at -11.106328 -1.019218 -1.081638 ESP Fit Center 2165 is at -9.620977 -0.288683 -2.161638 ESP Fit Center 2166 is at -10.647283 -0.413299 -2.161638 ESP Fit Center 2167 is at -11.498119 -1.000589 -2.161638 ESP Fit Center 2168 is at -11.978571 -1.916012 -2.161638 ESP Fit Center 2169 is at -9.104255 -0.731363 -3.241638 ESP Fit Center 2170 is at -10.147552 -0.581360 -3.241638 ESP Fit Center 2171 is at -11.106328 -1.019218 -3.241638 ESP Fit Center 2172 is at -11.676178 -1.905921 -3.241638 ESP Fit Center 2173 is at -11.676178 -2.959947 -3.241638 ESP Fit Center 2174 is at -8.801336 -2.432934 -4.032253 ESP Fit Center 2175 is at -9.341336 -1.497627 -4.032253 ESP Fit Center 2176 is at -10.421336 -1.497627 -4.032253 ESP Fit Center 2177 is at -10.961336 -2.432934 -4.032253 ESP Fit Center 2178 is at -10.421336 -3.368242 -4.032253 ESP Fit Center 2179 is at -9.881336 -2.432934 -4.321638 ESP Fit Center 2180 is at -10.472523 -5.073076 0.271028 ESP Fit Center 2181 is at -11.727365 -4.664781 -0.519587 ESP Fit Center 2182 is at -11.157515 -5.551485 -0.519587 ESP Fit Center 2183 is at -10.198739 -5.989343 -0.519587 ESP Fit Center 2184 is at -9.155442 -5.839339 -0.519587 ESP Fit Center 2185 is at -12.029757 -4.654690 -1.599587 ESP Fit Center 2186 is at -11.549306 -5.570113 -1.599587 ESP Fit Center 2187 is at -10.698470 -6.157403 -1.599587 ESP Fit Center 2188 is at -9.672164 -6.282020 -1.599587 ESP Fit Center 2189 is at -8.705503 -5.915414 -1.599587 ESP Fit Center 2190 is at -11.727365 -4.664781 -2.679587 ESP Fit Center 2191 is at -11.157515 -5.551485 -2.679587 ESP Fit Center 2192 is at -10.198739 -5.989343 -2.679587 ESP Fit Center 2193 is at -9.155442 -5.839339 -2.679587 ESP Fit Center 2194 is at -11.012523 -4.137768 -3.470202 ESP Fit Center 2195 is at -10.472523 -5.073076 -3.470202 ESP Fit Center 2196 is at -9.392523 -5.073076 -3.470202 ESP Fit Center 2197 is at -5.631026 3.818017 4.227196 ESP Fit Center 2198 is at -6.171026 2.882710 4.227196 ESP Fit Center 2199 is at -5.631026 1.947402 4.227196 ESP Fit Center 2200 is at -6.885868 3.409723 3.436581 ESP Fit Center 2201 is at -6.885868 2.355697 3.436581 ESP Fit Center 2202 is at -6.316018 1.468993 3.436581 ESP Fit Center 2203 is at -5.357242 1.031135 3.436581 ESP Fit Center 2204 is at -4.313944 1.181138 3.436581 ESP Fit Center 2205 is at -7.188260 3.399631 2.356581 ESP Fit Center 2206 is at -7.188260 2.365788 2.356581 ESP Fit Center 2207 is at -6.707809 1.450365 2.356581 ESP Fit Center 2208 is at -5.856973 0.863075 2.356581 ESP Fit Center 2209 is at -4.830667 0.738458 2.356581 ESP Fit Center 2210 is at -6.885868 2.355697 1.276581 ESP Fit Center 2211 is at -6.316018 1.468993 1.276581 ESP Fit Center 2212 is at -5.609492 4.911362 3.709633 ESP Fit Center 2213 is at -6.606683 4.550805 2.833690 ESP Fit Center 2214 is at -4.359239 0.768493 1.800445 ESP Fit Center 2215 is at -6.853714 3.468493 0.767199 ESP Fit Center 2216 is at -6.606683 2.386181 0.767199 ESP Fit Center 2217 is at -5.914519 1.518234 0.767199 ESP Fit Center 2218 is at -3.566134 5.205152 -0.108744 ESP Fit Center 2219 is at -6.191092 4.006374 -0.108744 ESP Fit Center 2220 is at -6.039818 2.553044 -0.291735 ESP Fit Center 2221 is at -4.784976 4.015365 -1.082350 ESP Fit Center 2222 is at -5.240843 5.436969 3.605722 ESP Fit Center 2223 is at -3.923762 6.203232 2.815107 ESP Fit Center 2224 is at -4.967060 6.353236 2.815107 ESP Fit Center 2225 is at -5.925836 5.915377 2.815107 ESP Fit Center 2226 is at -6.495685 5.028674 2.815107 ESP Fit Center 2227 is at -3.473824 6.279306 1.735107 ESP Fit Center 2228 is at -4.440484 6.645912 1.735107 ESP Fit Center 2229 is at -5.466790 6.521296 1.735107 ESP Fit Center 2230 is at -6.317627 5.934006 1.735107 ESP Fit Center 2231 is at -6.798078 5.018583 1.735107 ESP Fit Center 2232 is at -3.923762 6.203232 0.655107 ESP Fit Center 2233 is at -4.967060 6.353236 0.655107 ESP Fit Center 2234 is at -5.925836 5.915377 0.655107 ESP Fit Center 2235 is at -6.495685 5.028674 0.655107 ESP Fit Center 2236 is at -4.160843 5.436969 -0.135507 ESP Fit Center 2237 is at -5.240843 5.436969 -0.135507 ESP Fit Center 2238 is at -1.986696 5.908571 2.526939 ESP Fit Center 2239 is at -3.019941 6.114096 2.526939 ESP Fit Center 2240 is at -2.464868 5.846030 1.493693 ESP Fit Center 2241 is at -2.963854 3.574007 6.271151 ESP Fit Center 2242 is at -1.870467 3.574007 6.021592 ESP Fit Center 2243 is at -2.417160 4.520908 6.021592 ESP Fit Center 2244 is at -3.510547 4.520908 6.021592 ESP Fit Center 2245 is at -4.057241 3.574007 6.021592 ESP Fit Center 2246 is at -3.510547 2.627106 6.021592 ESP Fit Center 2247 is at -1.306403 4.639186 5.322345 ESP Fit Center 2248 is at -2.145397 5.366178 5.322345 ESP Fit Center 2249 is at -3.244245 5.524168 5.322345 ESP Fit Center 2250 is at -4.254070 5.062996 5.322345 ESP Fit Center 2251 is at -4.854261 4.129081 5.322345 ESP Fit Center 2252 is at -4.854261 3.018933 5.322345 ESP Fit Center 2253 is at -4.254070 2.085018 5.322345 ESP Fit Center 2254 is at -1.432052 5.494825 4.311904 ESP Fit Center 2255 is at -2.417160 5.969228 4.311904 ESP Fit Center 2256 is at -3.510547 5.969228 4.311904 ESP Fit Center 2257 is at -4.495655 5.494825 4.311904 ESP Fit Center 2258 is at -5.177370 4.639981 4.311904 ESP Fit Center 2259 is at -4.495655 1.653189 4.311904 ESP Fit Center 2260 is at -2.417160 5.969228 3.190398 ESP Fit Center 2261 is at -1.945374 5.900441 1.774616 ESP Fit Center 2262 is at -2.500447 5.632374 0.741370 ESP Fit Center 2263 is at -2.217080 5.090196 -0.134573 ESP Fit Center 2264 is at -0.632760 3.329507 5.572779 ESP Fit Center 2265 is at 0.447240 3.329507 5.283394 ESP Fit Center 2266 is at 2.143343 1.778534 4.293797 ESP Fit Center 2267 is at 1.603343 2.713841 4.293797 ESP Fit Center 2268 is at 2.933958 1.778534 3.503182 ESP Fit Center 2269 is at 2.637005 2.789865 3.503182 ESP Fit Center 2270 is at 2.975928 2.782336 2.423182 ESP Fit Center 2271 is at 2.637005 2.789865 1.343182 ESP Fit Center 2272 is at 1.223130 0.684223 4.847641 ESP Fit Center 2273 is at 0.920053 1.716408 4.847641 ESP Fit Center 2274 is at 1.400107 -0.582999 4.486559 ESP Fit Center 2275 is at 0.656787 -1.413143 5.268784 ESP Fit Center 2276 is at 0.353710 -2.445328 5.268784 ESP Fit Center 2277 is at -2.807681 -3.363402 4.392841 ESP Fit Center 2278 is at 0.995043 -2.495455 4.392841 ESP Fit Center 2279 is at -3.746876 -2.446388 3.359596 ESP Fit Center 2280 is at -3.161589 -3.322331 3.359596 ESP Fit Center 2281 is at -1.573400 -3.364334 5.365081 ESP Fit Center 2282 is at -0.493400 -3.364334 5.365081 ESP Fit Center 2283 is at -2.258392 -3.842743 4.574466 ESP Fit Center 2284 is at -1.299616 -4.280601 4.574466 ESP Fit Center 2285 is at -0.256318 -4.130598 4.574466 ESP Fit Center 2286 is at 0.540262 -3.440357 4.574466 ESP Fit Center 2287 is at -2.650183 -3.861372 3.494466 ESP Fit Center 2288 is at -1.799346 -4.448662 3.494466 ESP Fit Center 2289 is at -0.773040 -4.573278 3.494466 ESP Fit Center 2290 is at 0.193620 -4.206672 3.494466 ESP Fit Center 2291 is at -0.887831 -0.643426 6.737787 ESP Fit Center 2292 is at -1.404453 0.251390 6.737787 ESP Fit Center 2293 is at -0.011888 -0.643426 6.152501 ESP Fit Center 2294 is at -1.127970 -2.380085 6.152501 ESP Fit Center 2295 is at -0.314964 -1.675611 6.152501 ESP Fit Center 2296 is at 0.573399 -0.643426 5.276558 ESP Fit Center 2297 is at -4.168520 0.438886 5.276558 ESP Fit Center 2298 is at -4.415551 0.389819 4.243313 ESP Fit Center 2299 is at -4.621076 -0.643426 4.243313 ESP Fit Center 2300 is at -4.415551 -1.676672 4.243313 ESP Fit Center 2301 is at -3.830264 -2.552615 4.243313 ESP Fit Center 2302 is at -4.168520 0.438886 3.210067 ESP Fit Center 2303 is at -4.415551 -0.643426 3.210067 ESP Fit Center 2304 is at -4.168520 -1.725738 3.210067 ESP Fit Center 2305 is at -2.459563 -0.988747 7.181354 ESP Fit Center 2306 is at -1.379563 -0.988747 6.891969 ESP Fit Center 2307 is at -1.919563 -0.053440 6.891969 ESP Fit Center 2308 is at -2.999563 -0.053440 6.891969 ESP Fit Center 2309 is at -3.539563 -0.988747 6.891969 ESP Fit Center 2310 is at -2.999563 -1.924054 6.891969 ESP Fit Center 2311 is at -1.919563 -1.924054 6.891969 ESP Fit Center 2312 is at -3.684555 0.424969 6.101354 ESP Fit Center 2313 is at -4.254405 -0.461734 6.101354 ESP Fit Center 2314 is at -4.254405 -1.515760 6.101354 ESP Fit Center 2315 is at -3.684555 -2.402463 6.101354 ESP Fit Center 2316 is at -2.725779 -2.840322 6.101354 ESP Fit Center 2317 is at -1.682481 -2.690318 6.101354 ESP Fit Center 2318 is at -4.556797 -0.471825 5.021354 ESP Fit Center 2319 is at -4.556797 -1.505669 5.021354 ESP Fit Center 2320 is at -4.076346 -2.421092 5.021354 ESP Fit Center 2321 is at -3.225509 -3.008382 5.021354 ESP Fit Center 2322 is at -1.592647 0.662832 6.717153 ESP Fit Center 2323 is at -0.559402 0.662832 6.511628 ESP Fit Center 2324 is at -2.625893 0.662832 6.511628 ESP Fit Center 2325 is at 0.316541 0.662832 5.926341 ESP Fit Center 2326 is at 0.013464 1.695017 5.926341 ESP Fit Center 2327 is at 0.654797 1.745144 5.050398 ESP Fit Center 2328 is at 0.654797 -0.419480 5.050398 ESP Fit Center 2329 is at -4.292647 0.662832 4.017153 ESP Fit Center 2330 is at -4.087122 0.662832 2.983908 ESP Fit Center 2331 is at -1.941285 1.514084 6.736695 ESP Fit Center 2332 is at -1.401285 2.449391 6.447310 ESP Fit Center 2333 is at -2.481285 2.449391 6.447310 ESP Fit Center 2334 is at -3.021285 1.514084 6.447310 ESP Fit Center 2335 is at -0.367624 2.525414 5.656695 ESP Fit Center 2336 is at -1.164204 3.215655 5.656695 ESP Fit Center 2337 is at -3.736127 2.041097 5.656695 ESP Fit Center 2338 is at -3.736127 0.987070 5.656695 ESP Fit Center 2339 is at -1.604959 6.079620 1.704078 ESP Fit Center 2340 is at 2.798704 3.137187 1.704078 ESP Fit Center 2341 is at -1.251051 6.120691 0.670833 ESP Fit Center 2342 is at 2.746135 3.069811 1.045471 ESP Fit Center 2343 is at -0.999183 6.056602 -0.076034 ESP Fit Center 2344 is at -1.680899 5.201758 -0.076034 ESP Fit Center 2345 is at 2.746135 3.069811 -0.076034 ESP Fit Center 2346 is at 2.695355 5.107650 4.424138 ESP Fit Center 2347 is at 1.579272 3.370991 4.424138 ESP Fit Center 2348 is at 2.392278 4.075465 4.424138 ESP Fit Center 2349 is at -0.769113 7.057909 3.548195 ESP Fit Center 2350 is at -1.461277 6.189962 3.548195 ESP Fit Center 2351 is at 2.341446 3.157391 3.548195 ESP Fit Center 2352 is at -1.123022 7.016838 2.514950 ESP Fit Center 2353 is at -1.708308 6.140895 2.514950 ESP Fit Center 2354 is at 2.695355 3.198462 2.514950 ESP Fit Center 2355 is at -0.769113 7.057909 1.481705 ESP Fit Center 2356 is at 0.534939 5.104277 5.653389 ESP Fit Center 2357 is at 1.614939 5.104277 5.364004 ESP Fit Center 2358 is at 1.074939 6.039584 5.364004 ESP Fit Center 2359 is at -0.005061 6.039584 5.364004 ESP Fit Center 2360 is at -0.545061 5.104277 5.364004 ESP Fit Center 2361 is at -0.005061 4.168969 5.364004 ESP Fit Center 2362 is at 1.074939 4.168969 5.364004 ESP Fit Center 2363 is at 0.268722 6.955851 4.573389 ESP Fit Center 2364 is at -0.690054 6.517993 4.573389 ESP Fit Center 2365 is at -1.259903 5.631290 4.573389 ESP Fit Center 2366 is at 1.312020 3.402706 4.573389 ESP Fit Center 2367 is at 2.743952 6.128428 4.536895 ESP Fit Center 2368 is at 2.227329 7.023244 4.536895 ESP Fit Center 2369 is at 3.316818 7.160613 3.951609 ESP Fit Center 2370 is at 3.619895 8.037616 2.042421 ESP Fit Center 2371 is at 3.958151 7.210740 1.009175 ESP Fit Center 2372 is at 3.265986 8.078687 1.009175 ESP Fit Center 2373 is at 2.265780 8.560361 1.009175 ESP Fit Center 2374 is at 0.155427 8.078687 1.009175 ESP Fit Center 2375 is at -0.536737 7.210740 1.009175 ESP Fit Center 2376 is at 3.265986 4.178169 1.009175 ESP Fit Center 2377 is at 3.567028 6.196327 -0.125461 ESP Fit Center 2378 is at 3.270075 7.207657 -0.125461 ESP Fit Center 2379 is at 2.473495 7.897898 -0.125461 ESP Fit Center 2380 is at 1.430197 8.047901 -0.125461 ESP Fit Center 2381 is at 3.270075 5.184996 -0.125461 ESP Fit Center 2382 is at 1.446960 7.107276 4.604217 ESP Fit Center 2383 is at 1.986960 8.042583 4.314832 ESP Fit Center 2384 is at 0.906960 8.042583 4.314832 ESP Fit Center 2385 is at 0.366960 7.107276 4.314832 ESP Fit Center 2386 is at 3.020621 8.118606 3.524217 ESP Fit Center 2387 is at 2.224041 8.808847 3.524217 ESP Fit Center 2388 is at 1.180743 8.958850 3.524217 ESP Fit Center 2389 is at 0.221967 8.520992 3.524217 ESP Fit Center 2390 is at -0.347882 7.634289 3.524217 ESP Fit Center 2391 is at 2.673979 8.884921 2.444217 ESP Fit Center 2392 is at 1.707319 9.251527 2.444217 ESP Fit Center 2393 is at 0.681013 9.126911 2.444217 ESP Fit Center 2394 is at -0.169824 8.539621 2.444217 ESP Fit Center 2395 is at -0.650275 7.624198 2.444217 ESP Fit Center 2396 is at 2.224041 8.808847 1.364217 ESP Fit Center 2397 is at 1.180743 8.958850 1.364217 ESP Fit Center 2398 is at 0.221967 8.520992 1.364217 ESP Fit Center 2399 is at 3.777423 5.797184 4.236408 ESP Fit Center 2400 is at 3.237423 6.732491 4.236408 ESP Fit Center 2401 is at 3.237423 4.861876 4.236408 ESP Fit Center 2402 is at 4.568038 5.797184 3.445793 ESP Fit Center 2403 is at 4.271084 6.808515 3.445793 ESP Fit Center 2404 is at 3.474504 4.095613 3.445793 ESP Fit Center 2405 is at 4.271084 4.785853 3.445793 ESP Fit Center 2406 is at 4.857423 5.797184 2.365793 ESP Fit Center 2407 is at 4.610008 6.800986 2.365793 ESP Fit Center 2408 is at 3.924443 4.019539 2.365793 ESP Fit Center 2409 is at 4.610008 4.793382 2.365793 ESP Fit Center 2410 is at 4.568038 5.797184 1.285793 ESP Fit Center 2411 is at 4.271084 6.808515 1.285793 ESP Fit Center 2412 is at 3.474504 4.095613 1.285793 ESP Fit Center 2413 is at 4.271084 4.785853 1.285793 ESP Fit Center 2414 is at 5.597753 -4.075766 1.402627 ESP Fit Center 2415 is at 5.075718 -4.619982 0.369382 ESP Fit Center 2416 is at 2.975390 -5.146312 0.229513 ESP Fit Center 2417 is at 4.085536 -5.146312 0.229513 ESP Fit Center 2418 is at 5.085742 -4.664638 0.229513 ESP Fit Center 2419 is at 3.530463 -5.414379 -0.803733 ESP Fit Center 2420 is at 4.563708 -5.208854 -0.803733 ESP Fit Center 2421 is at 2.975390 -5.146312 -1.836978 ESP Fit Center 2422 is at 1.698610 -2.176498 -2.712921 ESP Fit Center 2423 is at 4.886243 -5.169213 -0.908352 ESP Fit Center 2424 is at 5.886450 -4.687538 -0.908352 ESP Fit Center 2425 is at 3.297925 -5.231754 -1.941597 ESP Fit Center 2426 is at 4.331170 -5.437279 -1.941597 ESP Fit Center 2427 is at 5.364415 -5.231754 -1.941597 ESP Fit Center 2428 is at 3.776097 -0.305346 -2.974842 ESP Fit Center 2429 is at 2.083726 -1.654967 -2.974842 ESP Fit Center 2430 is at 1.836695 -2.737279 -2.974842 ESP Fit Center 2431 is at 4.886243 -5.169213 -2.974842 ESP Fit Center 2432 is at 5.886450 -4.687538 -2.974842 ESP Fit Center 2433 is at 4.059464 -0.847524 -3.850785 ESP Fit Center 2434 is at 3.080918 -1.294411 -3.850785 ESP Fit Center 2435 is at 6.172881 -4.615670 -0.882013 ESP Fit Center 2436 is at 7.173088 -4.133995 -0.882013 ESP Fit Center 2437 is at 4.584563 0.310738 -1.915258 ESP Fit Center 2438 is at 6.651053 -4.678211 -1.915258 ESP Fit Center 2439 is at 4.062529 -0.233478 -2.948504 ESP Fit Center 2440 is at 6.172881 -4.615670 -2.948504 ESP Fit Center 2441 is at 4.367556 -0.740868 -3.824447 ESP Fit Center 2442 is at 5.101186 -1.288920 -4.409733 ESP Fit Center 2443 is at 6.751657 -4.008945 0.256975 ESP Fit Center 2444 is at 7.751864 -3.527271 0.256975 ESP Fit Center 2445 is at 5.163339 0.917462 -0.776270 ESP Fit Center 2446 is at 7.229830 -4.071487 -0.776270 ESP Fit Center 2447 is at 5.641512 0.854921 -1.809515 ESP Fit Center 2448 is at 4.641305 0.373246 -1.809515 ESP Fit Center 2449 is at 8.067527 -3.437509 0.303096 ESP Fit Center 2450 is at 6.479209 1.488899 -0.730149 ESP Fit Center 2451 is at 9.871302 -0.432877 2.383695 ESP Fit Center 2452 is at 9.568225 -1.465062 2.383695 ESP Fit Center 2453 is at 8.517186 1.999057 1.507752 ESP Fit Center 2454 is at 8.517186 -2.864810 1.507752 ESP Fit Center 2455 is at 9.517393 -2.383135 1.507752 ESP Fit Center 2456 is at 10.209558 -1.515189 1.507752 ESP Fit Center 2457 is at 7.962113 2.267123 0.474507 ESP Fit Center 2458 is at 6.928868 2.061598 0.474507 ESP Fit Center 2459 is at 8.517186 1.999057 -0.558739 ESP Fit Center 2460 is at 7.407041 1.999057 -0.558739 ESP Fit Center 2461 is at 6.406834 1.517382 -0.558739 ESP Fit Center 2462 is at 5.911911 1.038507 3.538109 ESP Fit Center 2463 is at 7.955269 -2.141020 3.538109 ESP Fit Center 2464 is at 8.768275 -1.436546 3.538109 ESP Fit Center 2465 is at 9.656638 -0.404361 2.662166 ESP Fit Center 2466 is at 6.607090 2.027572 2.662166 ESP Fit Center 2467 is at 5.606884 1.545898 2.662166 ESP Fit Center 2468 is at 7.717236 -2.836294 2.662166 ESP Fit Center 2469 is at 8.717443 -2.354620 2.662166 ESP Fit Center 2470 is at 9.409607 -1.486673 2.662166 ESP Fit Center 2471 is at 8.195409 2.090114 1.628921 ESP Fit Center 2472 is at 7.162163 2.295639 1.628921 ESP Fit Center 2473 is at 6.128918 2.090114 1.628921 ESP Fit Center 2474 is at 8.195409 -2.898836 1.628921 ESP Fit Center 2475 is at 6.607090 2.027572 0.595676 ESP Fit Center 2476 is at 5.606884 1.545898 0.595676 ESP Fit Center 2477 is at 6.390740 -1.862638 4.067314 ESP Fit Center 2478 is at 5.602412 0.921934 3.482027 ESP Fit Center 2479 is at 6.667223 -2.704480 3.482027 ESP Fit Center 2480 is at 5.319045 1.464112 2.606084 ESP Fit Center 2481 is at 6.429191 -3.399754 2.606084 ESP Fit Center 2482 is at 7.429397 -2.918080 2.606084 ESP Fit Center 2483 is at 4.840872 1.526653 1.572839 ESP Fit Center 2484 is at 6.907363 -3.462296 1.572839 ESP Fit Center 2485 is at 5.319045 1.464112 0.539594 ESP Fit Center 2486 is at 5.923481 -3.989246 1.424372 ESP Fit Center 2487 is at 6.923687 -3.507572 1.424372 ESP Fit Center 2488 is at 6.401653 -4.051787 0.391127 ESP Fit Center 2489 is at 10.884406 -1.030665 -0.949562 ESP Fit Center 2490 is at 10.637375 0.051647 -0.949562 ESP Fit Center 2491 is at 10.884406 0.002580 -1.982807 ESP Fit Center 2492 is at 10.299119 0.878523 -1.982807 ESP Fit Center 2493 is at 10.637375 0.051647 -3.016052 ESP Fit Center 2494 is at 11.013229 -1.079546 -1.169938 ESP Fit Center 2495 is at 8.210712 -4.593791 -1.169938 ESP Fit Center 2496 is at 11.465785 -2.161858 -2.203183 ESP Fit Center 2497 is at 11.260260 -1.128612 -2.203183 ESP Fit Center 2498 is at 8.765785 -4.861858 -2.203183 ESP Fit Center 2499 is at 9.799030 -4.656332 -2.203183 ESP Fit Center 2500 is at 10.674973 -4.071046 -2.203183 ESP Fit Center 2501 is at 11.260260 -3.195103 -2.203183 ESP Fit Center 2502 is at 9.320858 -4.593791 -3.236428 ESP Fit Center 2503 is at 10.321065 -4.112117 -3.236428 ESP Fit Center 2504 is at 8.494079 -4.051613 -4.112371 ESP Fit Center 2505 is at 8.249162 -3.056674 -4.697658 ESP Fit Center 2506 is at 5.643293 0.884502 -1.863480 ESP Fit Center 2507 is at 10.385212 0.835435 -2.896725 ESP Fit Center 2508 is at 9.799926 1.711378 -2.896725 ESP Fit Center 2509 is at 5.981549 1.711378 -2.896725 ESP Fit Center 2510 is at 9.446017 1.752449 -3.929970 ESP Fit Center 2511 is at 6.335458 1.752449 -3.929970 ESP Fit Center 2512 is at 7.619031 1.691946 -4.805913 ESP Fit Center 2513 is at 6.640485 1.245058 -4.805913 ESP Fit Center 2514 is at 7.619031 -2.087565 -4.805913 ESP Fit Center 2515 is at 7.374115 0.697007 -5.391200 ESP Fit Center 2516 is at 6.857492 -0.197810 -5.391200 ESP Fit Center 2517 is at 7.374115 -1.092627 -5.391200 ESP Fit Center 2518 is at 2.555146 -1.141110 4.754597 ESP Fit Center 2519 is at 2.016464 -2.074134 4.754597 ESP Fit Center 2520 is at 1.340316 -3.086524 4.207606 ESP Fit Center 2521 is at 3.632510 -5.129150 1.247574 ESP Fit Center 2522 is at 4.644900 -4.760670 1.247574 ESP Fit Center 2523 is at 2.886394 -0.648004 4.713401 ESP Fit Center 2524 is at 3.979781 -0.648004 4.463843 ESP Fit Center 2525 is at 3.433087 0.298897 4.463843 ESP Fit Center 2526 is at 2.339700 0.298897 4.463843 ESP Fit Center 2527 is at 1.793007 -0.648004 4.463843 ESP Fit Center 2528 is at 3.704851 1.144167 3.764595 ESP Fit Center 2529 is at 4.418195 1.272814 2.754154 ESP Fit Center 2530 is at 3.433087 1.747217 2.754154 ESP Fit Center 2531 is at 3.433087 1.747217 1.632648 ESP Fit Center 2532 is at 3.803789 -2.817483 5.402193 ESP Fit Center 2533 is at 4.897176 -2.817483 5.152634 ESP Fit Center 2534 is at 4.350483 -1.870582 5.152634 ESP Fit Center 2535 is at 3.257096 -1.870582 5.152634 ESP Fit Center 2536 is at 2.710402 -2.817483 5.152634 ESP Fit Center 2537 is at 3.257096 -3.764384 5.152634 ESP Fit Center 2538 is at 4.350483 -3.764384 5.152634 ESP Fit Center 2539 is at 5.774004 -2.817483 4.453387 ESP Fit Center 2540 is at 5.461240 -1.752304 4.453387 ESP Fit Center 2541 is at 4.622246 -1.025312 4.453387 ESP Fit Center 2542 is at 1.913381 -3.372557 4.453387 ESP Fit Center 2543 is at 2.513572 -4.306473 4.453387 ESP Fit Center 2544 is at 3.523398 -4.767645 4.453387 ESP Fit Center 2545 is at 4.622246 -4.609654 4.453387 ESP Fit Center 2546 is at 5.461240 -3.882662 4.453387 ESP Fit Center 2547 is at 2.271988 -4.738301 3.442946 ESP Fit Center 2548 is at 3.257096 -5.212704 3.442946 ESP Fit Center 2549 is at 4.350483 -5.212704 3.442946 ESP Fit Center 2550 is at 5.335590 -4.738301 3.442946 ESP Fit Center 2551 is at 6.017306 -3.883457 3.442946 ESP Fit Center 2552 is at 3.257096 -5.212704 2.321440 ESP Fit Center 2553 is at 4.350483 -5.212704 2.321440 ESP Fit Center 2554 is at 5.335590 -4.738301 2.321440 ESP Fit Center 2555 is at 6.017306 -3.883457 2.321440 ESP Fit Center 2556 is at 1.253223 -3.612667 4.026543 ESP Fit Center 2557 is at 0.519593 -4.160719 3.441256 ESP Fit Center 2558 is at 1.498140 -4.607606 3.441256 ESP Fit Center 2559 is at 0.214566 -4.668110 2.565313 ESP Fit Center 2560 is at 1.214773 -5.149784 2.565313 ESP Fit Center 2561 is at 2.324918 -5.149784 2.565313 ESP Fit Center 2562 is at 0.736600 -5.212326 1.532068 ESP Fit Center 2563 is at 1.769846 -5.417851 1.532068 ESP Fit Center 2564 is at 2.803091 -5.212326 1.532068 ESP Fit Center 2565 is at 2.324918 -5.149784 0.498823 ESP Fit Center 2566 is at 1.328794 -4.890473 -0.326123 ESP Fit Center 2567 is at 5.374032 0.958493 -3.129340 ESP Fit Center 2568 is at 5.765823 0.939865 -4.209340 ESP Fit Center 2569 is at 5.195973 0.053161 -4.209340 ESP Fit Center 2570 is at 5.910815 -0.473852 -4.999955 ESP Fit Center 2571 is at 6.450815 -1.409159 -4.999955 ESP Fit Center 2572 is at 9.442895 1.714042 -1.456356 ESP Fit Center 2573 is at 8.646315 2.404283 -1.456356 ESP Fit Center 2574 is at 7.603017 2.554286 -1.456356 ESP Fit Center 2575 is at 6.644241 2.116428 -1.456356 ESP Fit Center 2576 is at 6.074391 1.229725 -1.456356 ESP Fit Center 2577 is at 9.781818 1.706514 -2.536356 ESP Fit Center 2578 is at 9.096253 2.480357 -2.536356 ESP Fit Center 2579 is at 8.129592 2.846963 -2.536356 ESP Fit Center 2580 is at 7.103287 2.722347 -2.536356 ESP Fit Center 2581 is at 6.252450 2.135056 -2.536356 ESP Fit Center 2582 is at 8.646315 2.404283 -3.616356 ESP Fit Center 2583 is at 7.603017 2.554286 -3.616356 ESP Fit Center 2584 is at 6.644241 2.116428 -3.616356 ESP Fit Center 2585 is at 10.608834 -0.214969 -3.690091 ESP Fit Center 2586 is at 10.361419 0.788833 -3.690091 ESP Fit Center 2587 is at 10.319449 -0.214969 -4.770091 ESP Fit Center 2588 is at 10.022495 0.796362 -4.770091 ESP Fit Center 2589 is at 9.225916 1.486602 -4.770091 ESP Fit Center 2590 is at 9.528834 -0.214969 -5.560706 ESP Fit Center 2591 is at 8.988834 0.720338 -5.560706 ESP Fit Center 2592 is at 7.908834 0.720338 -5.560706 ESP Fit Center 2593 is at 7.368834 -0.214969 -5.560706 ESP Fit Center 2594 is at 7.908834 -1.150276 -5.560706 ESP Fit Center 2595 is at 8.988834 -1.150276 -5.560706 ESP Fit Center 2596 is at 8.448834 -0.214969 -5.850091 ESP Fit Center 2597 is at 10.360031 -2.485221 0.423401 ESP Fit Center 2598 is at 8.740031 -3.420528 0.423401 ESP Fit Center 2599 is at 9.820031 -3.420528 0.423401 ESP Fit Center 2600 is at 11.150646 -2.485221 -0.367214 ESP Fit Center 2601 is at 10.853693 -1.473890 -0.367214 ESP Fit Center 2602 is at 9.013815 -4.336795 -0.367214 ESP Fit Center 2603 is at 10.057113 -4.186792 -0.367214 ESP Fit Center 2604 is at 10.853693 -3.496551 -0.367214 ESP Fit Center 2605 is at 11.440031 -2.485221 -1.447214 ESP Fit Center 2606 is at 10.507051 -4.262866 -1.447214 ESP Fit Center 2607 is at 11.192616 -3.489023 -1.447214 ESP Fit Center 2608 is at 7.731383 -4.589224 -1.260675 ESP Fit Center 2609 is at 7.231653 -4.757285 -2.340675 ESP Fit Center 2610 is at 8.257958 -4.881901 -2.340675 ESP Fit Center 2611 is at 7.731383 -4.589224 -3.420675 ESP Fit Center 2612 is at 7.457599 -3.672957 -4.211290 ESP Fit Center 2613 is at 11.481128 -2.169725 -2.998306 ESP Fit Center 2614 is at 11.233713 -1.165923 -2.998306 ESP Fit Center 2615 is at 11.233713 -3.173527 -2.998306 ESP Fit Center 2616 is at 11.191743 -2.169725 -4.078306 ESP Fit Center 2617 is at 10.894790 -1.158395 -4.078306 ESP Fit Center 2618 is at 10.098210 -3.871297 -4.078306 ESP Fit Center 2619 is at 10.894790 -3.181056 -4.078306 ESP Fit Center 2620 is at 10.401128 -2.169725 -4.868921 ESP Fit Center 2621 is at 8.241128 -2.169725 -4.868921 ESP Fit Center 2622 is at 8.781128 -3.105033 -4.868921 ESP Fit Center 2623 is at 9.861128 -3.105033 -4.868921 ESP Fit Center 2624 is at 9.321128 -2.169725 -5.158306 ESP Fit Center 2625 is at 5.317386 -0.951543 4.526804 ESP Fit Center 2626 is at 6.397386 -0.951543 4.237419 ESP Fit Center 2627 is at 5.857386 -0.016236 4.237419 ESP Fit Center 2628 is at 4.777386 -0.016236 4.237419 ESP Fit Center 2629 is at 5.857386 -1.886851 4.237419 ESP Fit Center 2630 is at 5.051170 0.900031 3.446804 ESP Fit Center 2631 is at 7.491583 -0.004080 4.608386 ESP Fit Center 2632 is at 8.571583 -0.004080 4.319001 ESP Fit Center 2633 is at 8.031583 0.931228 4.319001 ESP Fit Center 2634 is at 6.951583 0.931228 4.319001 ESP Fit Center 2635 is at 6.411583 -0.004080 4.319001 ESP Fit Center 2636 is at 6.951583 -0.939387 4.319001 ESP Fit Center 2637 is at 8.031583 -0.939387 4.319001 ESP Fit Center 2638 is at 9.362198 -0.004080 3.528386 ESP Fit Center 2639 is at 9.065245 1.007251 3.528386 ESP Fit Center 2640 is at 8.268665 1.697491 3.528386 ESP Fit Center 2641 is at 7.225367 1.847495 3.528386 ESP Fit Center 2642 is at 6.266591 1.409637 3.528386 ESP Fit Center 2643 is at 9.065245 -1.015411 3.528386 ESP Fit Center 2644 is at 9.404168 0.999722 2.448386 ESP Fit Center 2645 is at 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-4.599722 ESP Fit Center 2664 is at 5.604575 -3.154421 -4.599722 ESP Fit Center 2665 is at 6.684575 -3.154421 -4.599722 ESP Fit Center 2666 is at 6.144575 -2.219113 -4.889107 ESP Fit Center 2667 is at 2.379595 -4.571845 -2.758346 ESP Fit Center 2668 is at 3.230431 -5.159135 -2.758346 ESP Fit Center 2669 is at 2.201536 -2.612487 -3.838346 ESP Fit Center 2670 is at 2.201536 -3.666513 -3.838346 ESP Fit Center 2671 is at 2.771386 -4.553217 -3.838346 ESP Fit Center 2672 is at 3.730162 -4.991075 -3.838346 ESP Fit Center 2673 is at 4.773459 -4.841071 -3.838346 ESP Fit Center 2674 is at 5.076378 -3.139500 -4.628961 ESP Fit Center 2675 is at 4.536378 -2.204193 -4.628961 ESP Fit Center 2676 is at 3.456378 -2.204193 -4.628961 ESP Fit Center 2677 is at 2.916378 -3.139500 -4.628961 ESP Fit Center 2678 is at 3.456378 -4.074808 -4.628961 ESP Fit Center 2679 is at 4.536378 -4.074808 -4.628961 ESP Fit Center 2680 is at 3.996378 -3.139500 -4.918346 ESP Fit Center 2681 is at 1.872943 -5.115633 -0.818374 ESP Fit Center 2682 is at 0.844048 -3.623011 -1.898374 ESP Fit Center 2683 is at 1.413898 -4.509714 -1.898374 ESP Fit Center 2684 is at 2.372674 -4.947573 -1.898374 ESP Fit Center 2685 is at 1.558890 -3.095998 -2.688989 ESP Fit Center 2686 is at 4.302066 5.834054 -2.231247 ESP Fit Center 2687 is at 4.070350 6.849267 -2.231247 ESP Fit Center 2688 is at 3.421097 7.663405 -2.231247 ESP Fit Center 2689 is at 4.070350 4.818841 -2.231247 ESP Fit Center 2690 is at 4.302066 5.834054 -3.299347 ESP Fit Center 2691 is at 4.070350 6.849267 -3.299347 ESP Fit Center 2692 is at 3.421097 7.663405 -3.299347 ESP Fit Center 2693 is at 2.482899 8.115217 -3.299347 ESP Fit Center 2694 is at 4.070350 4.818841 -3.299347 ESP Fit Center 2695 is at 3.838634 5.834054 -4.261673 ESP Fit Center 2696 is at 3.540763 6.848510 -4.261673 ESP Fit Center 2697 is at 2.741722 7.540884 -4.261673 ESP Fit Center 2698 is at 1.695200 7.691351 -4.261673 ESP Fit Center 2699 is at 3.540763 4.819598 -4.261673 ESP Fit Center 2700 is 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Center 2737 is at -1.035564 6.925043 -5.359812 ESP Fit Center 2738 is at -1.834948 6.205274 -5.359812 ESP Fit Center 2739 is at -2.272466 5.222593 -5.359812 ESP Fit Center 2740 is at 2.621084 3.632582 -5.359812 ESP Fit Center 2741 is at 2.237767 4.684754 -6.268197 ESP Fit Center 2742 is at 1.972510 5.674704 -6.268197 ESP Fit Center 2743 is at 1.247817 6.399397 -6.268197 ESP Fit Center 2744 is at 0.257868 6.664653 -6.268197 ESP Fit Center 2745 is at -0.732082 6.399397 -6.268197 ESP Fit Center 2746 is at -1.456775 5.674704 -6.268197 ESP Fit Center 2747 is at -1.722031 4.684754 -6.268197 ESP Fit Center 2748 is at -0.732082 2.970111 -6.268197 ESP Fit Center 2749 is at 1.247817 2.970111 -6.268197 ESP Fit Center 2750 is at 1.972510 3.694805 -6.268197 ESP Fit Center 2751 is at 1.329381 4.684754 -6.875161 ESP Fit Center 2752 is at 0.793624 5.612712 -6.875161 ESP Fit Center 2753 is at -0.277889 5.612712 -6.875161 ESP Fit Center 2754 is at -0.813646 4.684754 -6.875161 ESP Fit Center 2755 is at -0.277889 3.756796 -6.875161 ESP Fit Center 2756 is at 0.793624 3.756796 -6.875161 ESP Fit Center 2757 is at 0.257868 4.684754 -7.088298 ESP Fit Center 2758 is at -1.726678 5.883467 -0.910611 ESP Fit Center 2759 is at -2.208078 5.991147 -1.889666 ESP Fit Center 2760 is at -2.939541 5.188770 -2.931555 ESP Fit Center 2761 is at -3.173417 4.944620 -4.522679 ESP Fit Center 2762 is at -3.822670 4.130483 -4.522679 ESP Fit Center 2763 is at -2.943337 4.533355 -5.485004 ESP Fit Center 2764 is at -3.514947 3.643912 -5.485004 ESP Fit Center 2765 is at -3.514947 2.586628 -5.485004 ESP Fit Center 2766 is at -2.235219 4.017080 -6.150954 ESP Fit Center 2767 is at -2.755880 3.115270 -6.150954 ESP Fit Center 2768 is at -2.235219 2.213460 -6.150954 ESP Fit Center 2769 is at -1.714559 3.115270 -6.388628 ESP Fit Center 2770 is at 0.339358 -1.037683 -5.017087 ESP Fit Center 2771 is at 1.274961 -0.497512 -5.017087 ESP Fit Center 2772 is at 0.337579 -0.320866 -5.815220 ESP Fit Center 2773 is at -0.976522 2.321829 -6.336165 ESP Fit Center 2774 is at -1.489552 1.433234 -6.336165 ESP Fit Center 2775 is at 0.049539 0.544640 -6.336165 ESP Fit Center 2776 is at -0.463491 1.433234 -6.517087 ESP Fit Center 2777 is at -1.605876 -1.562827 -4.590252 ESP Fit Center 2778 is at -0.564555 -1.562827 -4.590252 ESP Fit Center 2779 is at -2.313994 -0.699749 -5.552577 ESP Fit Center 2780 is at -1.352255 -1.138960 -5.552577 ESP Fit Center 2781 is at -0.305733 -0.988493 -5.552577 ESP Fit Center 2782 is at -2.126537 0.718336 -6.218527 ESP Fit Center 2783 is at -1.605876 -0.183474 -6.218527 ESP Fit Center 2784 is at -0.564555 -0.183474 -6.218527 ESP Fit Center 2785 is at -1.085216 0.718336 -6.456202 ESP Fit Center 2786 is at 2.414978 2.822195 -4.713296 ESP Fit Center 2787 is at 2.183262 1.806982 -5.675622 ESP Fit Center 2788 is at 1.885391 2.821438 -5.675622 ESP Fit Center 2789 is at 1.885391 0.792526 -5.675622 ESP Fit Center 2790 is at 1.348188 1.806982 -6.341571 ESP Fit Center 2791 is at 0.827527 2.708792 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Center 2810 is at 3.531020 2.894689 -3.967231 ESP Fit Center 2811 is at 2.993816 1.880233 -4.633180 ESP Fit Center 2812 is at 2.473156 2.782044 -4.633180 ESP Fit Center 2813 is at 3.191449 3.127976 -0.376464 ESP Fit Center 2814 is at 4.403025 1.625077 1.093097 ESP Fit Center 2815 is at 3.603984 2.317451 1.093097 ESP Fit Center 2816 is at 4.932612 1.625834 0.130772 ESP Fit Center 2817 is at 4.283359 2.439972 0.130772 ESP Fit Center 2818 is at 3.345161 2.891784 0.130772 ESP Fit Center 2819 is at 4.932612 1.625834 -0.937329 ESP Fit Center 2820 is at 4.283359 2.439972 -0.937329 ESP Fit Center 2821 is at -0.422296 -2.827798 -2.908554 ESP Fit Center 2822 is at 0.652127 -2.714871 -2.908554 ESP Fit Center 2823 is at -0.425158 -2.152689 -3.706687 ESP Fit Center 2824 is at 0.650348 -1.998055 -3.706687 ESP Fit Center 2825 is at -1.360335 -2.624103 -2.884187 ESP Fit Center 2826 is at -3.216082 5.097718 -2.681123 ESP Fit Center 2827 is at -4.188004 4.613758 -2.681123 ESP Fit Center 2828 is at 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Center 3062 is at -11.989448 -1.417721 -2.695688 ESP Fit Center 3063 is at -12.221163 -2.432934 -2.695688 ESP Fit Center 3064 is at -9.101853 -0.726105 -3.658013 ESP Fit Center 3065 is at -10.148375 -0.575638 -3.658013 ESP Fit Center 3066 is at -11.110114 -1.014849 -3.658013 ESP Fit Center 3067 is at -11.681725 -1.904293 -3.658013 ESP Fit Center 3068 is at -11.681725 -2.961576 -3.658013 ESP Fit Center 3069 is at -8.840015 -2.432934 -4.323963 ESP Fit Center 3070 is at -9.360676 -1.531124 -4.323963 ESP Fit Center 3071 is at -10.401997 -1.531124 -4.323963 ESP Fit Center 3072 is at -10.922657 -2.432934 -4.323963 ESP Fit Center 3073 is at -10.401997 -3.334745 -4.323963 ESP Fit Center 3074 is at -9.881336 -2.432934 -4.561638 ESP Fit Center 3075 is at -11.732911 -4.666410 -0.103211 ESP Fit Center 3076 is at -11.161301 -5.555853 -0.103211 ESP Fit Center 3077 is at -10.199562 -5.995065 -0.103211 ESP Fit Center 3078 is at -9.153040 -5.844598 -0.103211 ESP Fit Center 3079 is at -12.040634 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ESP Fit Center 3116 is at -6.900541 2.928323 0.300445 ESP Fit Center 3117 is at -6.461127 1.941382 0.300445 ESP Fit Center 3118 is at -5.622048 4.925853 -0.497689 ESP Fit Center 3119 is at -6.209490 4.011776 -0.497689 ESP Fit Center 3120 is at -6.045364 3.608699 -0.708110 ESP Fit Center 3121 is at -3.921361 6.208491 3.231483 ESP Fit Center 3122 is at -4.967882 6.358958 3.231483 ESP Fit Center 3123 is at -5.929621 5.919746 3.231483 ESP Fit Center 3124 is at -6.501232 5.030303 3.231483 ESP Fit Center 3125 is at -4.180183 6.782824 2.269158 ESP Fit Center 3126 is at -5.221504 6.782824 2.269158 ESP Fit Center 3127 is at -6.159702 6.331012 2.269158 ESP Fit Center 3128 is at -6.808955 5.516874 2.269158 ESP Fit Center 3129 is at -3.241985 6.331012 1.201057 ESP Fit Center 3130 is at -4.180183 6.782824 1.201057 ESP Fit Center 3131 is at -5.221504 6.782824 1.201057 ESP Fit Center 3132 is at -6.159702 6.331012 1.201057 ESP Fit Center 3133 is at -6.808955 5.516874 1.201057 ESP Fit Center 3134 is at 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ESP Fit Center 3153 is at -4.678496 2.584058 5.731050 ESP Fit Center 3154 is at -2.164469 6.034260 4.822664 ESP Fit Center 3155 is at -3.234254 6.146699 4.822664 ESP Fit Center 3156 is at -4.257285 5.814296 4.822664 ESP Fit Center 3157 is at -5.056670 5.094527 4.822664 ESP Fit Center 3158 is at -5.494187 4.111846 4.822664 ESP Fit Center 3159 is at -5.494187 3.036168 4.822664 ESP Fit Center 3160 is at -5.056670 2.053487 4.822664 ESP Fit Center 3161 is at -2.705502 6.362063 3.751151 ESP Fit Center 3162 is at -3.730110 6.267119 3.751151 ESP Fit Center 3163 is at -4.651231 5.808455 3.751151 ESP Fit Center 3164 is at -2.216947 5.784284 0.274616 ESP Fit Center 3165 is at -0.632760 3.329507 5.812779 ESP Fit Center 3166 is at 0.408561 3.329507 5.575104 ESP Fit Center 3167 is at 2.104664 1.778534 4.585507 ESP Fit Center 3168 is at 1.584004 2.680344 4.585507 ESP Fit Center 3169 is at 2.939739 1.778534 3.919557 ESP Fit Center 3170 is at 2.641868 2.792990 3.919557 ESP Fit Center 3171 is at 3.171454 2.793747 2.957232 ESP Fit Center 3172 is at 3.171454 2.793747 1.889131 ESP Fit Center 3173 is at 1.242305 0.684223 5.236586 ESP Fit Center 3174 is at 0.936184 1.726774 5.236586 ESP Fit Center 3175 is at 1.419281 -0.582999 4.875504 ESP Fit Center 3176 is at 0.675962 -1.413143 5.657729 ESP Fit Center 3177 is at 0.369841 -2.455695 5.657729 ESP Fit Center 3178 is at 1.345675 -1.413143 4.859596 ESP Fit Center 3179 is at 1.121060 -2.469876 4.859596 ESP Fit Center 3180 is at -3.032839 -3.770824 3.880540 ESP Fit Center 3181 is at -1.554060 -3.330837 5.656791 ESP Fit Center 3182 is at -0.512739 -3.330837 5.656791 ESP Fit Center 3183 is at -2.262177 -3.847112 4.990842 ESP Fit Center 3184 is at -1.300438 -4.286323 4.990842 ESP Fit Center 3185 is at -0.253917 -4.135856 4.990842 ESP Fit Center 3186 is at 0.545125 -3.443483 4.990842 ESP Fit Center 3187 is at -2.492258 -4.258377 4.028516 ESP Fit Center 3188 is at -1.554060 -4.710189 4.028516 ESP Fit Center 3189 is at -0.512739 -4.710189 4.028516 ESP Fit Center 3190 is at 0.425459 -4.258377 4.028516 ESP Fit Center 3191 is at -2.492258 -4.258377 2.960416 ESP Fit Center 3192 is at -1.554060 -4.710189 2.960416 ESP Fit Center 3193 is at -0.512739 -4.710189 2.960416 ESP Fit Center 3194 is at -0.895015 -0.643426 7.062391 ESP Fit Center 3195 is at -1.408046 0.245168 7.062391 ESP Fit Center 3196 is at 0.007287 -0.643426 6.541446 ESP Fit Center 3197 is at -1.120005 -2.397527 6.541446 ESP Fit Center 3198 is at -0.298834 -1.685978 6.541446 ESP Fit Center 3199 is at 0.677000 -0.643426 5.743313 ESP Fit Center 3200 is at -4.825194 -0.100552 4.764257 ESP Fit Center 3201 is at -4.825194 -0.100552 3.722368 ESP Fit Center 3202 is at -4.825194 -1.186300 3.722368 ESP Fit Center 3203 is at -4.432977 -2.198730 3.722368 ESP Fit Center 3204 is at -4.462378 -0.103256 2.743313 ESP Fit Center 3205 is at -2.459563 -0.988747 7.421354 ESP Fit Center 3206 is at -1.418242 -0.988747 7.183679 ESP Fit Center 3207 is at -2.980223 -0.086937 7.183679 ESP Fit Center 3208 is at -3.500884 -0.988747 7.183679 ESP Fit Center 3209 is at -2.980223 -1.890557 7.183679 ESP Fit Center 3210 is at -1.938902 -1.890557 7.183679 ESP Fit Center 3211 is at -3.688341 0.429338 6.517730 ESP Fit Center 3212 is at -4.259951 -0.460105 6.517730 ESP Fit Center 3213 is at -4.259951 -1.517389 6.517730 ESP Fit Center 3214 is at -3.688341 -2.406832 6.517730 ESP Fit Center 3215 is at -2.726602 -2.846044 6.517730 ESP Fit Center 3216 is at -1.680080 -2.695576 6.517730 ESP Fit Center 3217 is at -4.567674 0.026466 5.555404 ESP Fit Center 3218 is at -4.799390 -0.988747 5.555404 ESP Fit Center 3219 is at -4.567674 -2.003960 5.555404 ESP Fit Center 3220 is at -3.918421 -2.818097 5.555404 ESP Fit Center 3221 is at -2.980223 -3.269910 5.555404 ESP Fit Center 3222 is at -1.592647 0.662832 7.017153 ESP Fit Center 3223 is at -0.566587 0.662832 6.836231 ESP Fit Center 3224 is at -1.079617 1.551426 6.836231 ESP Fit Center 3225 is at 0.335716 0.662832 6.315286 ESP Fit Center 3226 is at 0.029595 1.705384 6.315286 ESP Fit Center 3227 is at 1.005429 0.662832 5.517153 ESP Fit Center 3228 is at 0.780813 1.719565 5.517153 ESP Fit Center 3229 is at -4.133949 1.203002 5.517153 ESP Fit Center 3230 is at -4.496766 1.205706 4.538098 ESP Fit Center 3231 is at -1.941285 1.514084 6.976695 ESP Fit Center 3232 is at -1.420625 2.415894 6.739020 ESP Fit Center 3233 is at -2.461946 2.415894 6.739020 ESP Fit Center 3234 is at -2.982606 1.514084 6.739020 ESP Fit Center 3235 is at -0.362761 2.528540 6.073071 ESP Fit Center 3236 is at -1.161802 3.220913 6.073071 ESP Fit Center 3237 is at -3.741674 2.042725 6.073071 ESP Fit Center 3238 is at 3.059147 3.103171 2.225023 ESP Fit Center 3239 is at 3.059147 3.103171 1.183134 ESP Fit Center 3240 is at 3.332618 4.135784 0.484719 ESP Fit Center 3241 is at 3.143540 3.124307 0.484719 ESP Fit Center 3242 is at 2.714530 5.107650 4.813084 ESP Fit Center 3243 is at 1.587238 3.353549 4.813084 ESP Fit Center 3244 is at 2.408409 4.065098 4.813084 ESP Fit Center 3245 is at -0.512871 7.357650 4.014950 ESP Fit Center 3246 is at -1.315721 6.634761 4.014950 ESP Fit Center 3247 is at 2.524619 3.176903 4.014950 ESP Fit Center 3248 is at 3.159627 4.050917 4.014950 ESP Fit Center 3249 is at -0.994271 7.465330 3.035895 ESP Fit Center 3250 is at -1.725735 6.662953 3.035895 ESP Fit Center 3251 is at 2.969512 3.117268 3.035895 ESP Fit Center 3252 is at -0.994271 7.465330 1.994006 ESP Fit Center 3253 is at -1.725735 6.662953 1.994006 ESP Fit Center 3254 is at -1.315721 6.634761 1.014950 ESP Fit Center 3255 is at 0.534939 5.104277 5.893389 ESP Fit Center 3256 is at 1.576260 5.104277 5.655715 ESP Fit Center 3257 is at 1.055599 6.006087 5.655715 ESP Fit Center 3258 is at 0.014278 6.006087 5.655715 ESP Fit Center 3259 is at -0.506382 5.104277 5.655715 ESP Fit Center 3260 is at 0.014278 4.202466 5.655715 ESP Fit Center 3261 is at 1.055599 4.202466 5.655715 ESP Fit Center 3262 is at 1.314421 6.811106 4.989765 ESP Fit Center 3263 is at 0.267900 6.961573 4.989765 ESP Fit Center 3264 is at -0.693839 6.522362 4.989765 ESP Fit Center 3265 is at -1.265450 5.632918 4.989765 ESP Fit Center 3266 is at 1.314421 3.397447 4.989765 ESP Fit Center 3267 is at 2.736767 6.128428 4.861499 ESP Fit Center 3268 is at 2.223737 7.017022 4.861499 ESP Fit Center 3269 is at 1.197677 7.017022 4.861499 ESP Fit Center 3270 is at 3.332949 7.170979 4.340554 ESP Fit Center 3271 is at 3.449159 8.059175 3.542421 ESP Fit Center 3272 is at 3.894052 8.118810 2.563365 ESP Fit Center 3273 is at 4.465624 7.195689 1.521476 ESP Fit Center 3274 is at 3.894052 8.118810 1.521476 ESP Fit Center 3275 is at 3.027607 8.773119 1.521476 ESP Fit Center 3276 is at -0.801194 7.683731 1.521476 ESP Fit Center 3277 is at 4.308783 6.128428 0.542421 ESP Fit Center 3278 is at 4.084168 7.185161 0.542421 ESP Fit Center 3279 is at 3.449159 8.059175 0.542421 ESP Fit Center 3280 is at 2.513557 8.599345 0.542421 ESP Fit Center 3281 is at 1.439134 8.712271 0.542421 ESP Fit Center 3282 is at 0.411669 8.378428 0.542421 ESP Fit Center 3283 is at -0.391181 7.655539 0.542421 ESP Fit Center 3284 is at 3.449159 4.197681 0.542421 ESP Fit Center 3285 is at 4.084168 5.071695 0.542421 ESP Fit Center 3286 is at 3.572809 6.196327 -0.541836 ESP Fit Center 3287 is at 3.274938 7.210783 -0.541836 ESP Fit Center 3288 is at 2.475896 7.903156 -0.541836 ESP Fit Center 3289 is at 1.967620 8.009086 4.606542 ESP Fit Center 3290 is at 0.926299 8.009086 4.606542 ESP Fit Center 3291 is at 3.025484 8.121732 3.940592 ESP Fit Center 3292 is at 2.226442 8.814105 3.940592 ESP Fit Center 3293 is at 1.179921 8.964572 3.940592 ESP Fit Center 3294 is at 0.218182 8.525361 3.940592 ESP Fit Center 3295 is at -0.353429 7.635917 3.940592 ESP Fit Center 3296 is at 2.905818 8.936626 2.978267 ESP Fit Center 3297 is at 1.967620 9.388438 2.978267 ESP Fit Center 3298 is at 0.926299 9.388438 2.978267 ESP Fit Center 3299 is at -0.011899 8.936626 2.978267 ESP Fit Center 3300 is at -0.661152 8.122489 2.978267 ESP Fit Center 3301 is at 2.905818 8.936626 1.910167 ESP Fit Center 3302 is at 1.967620 9.388438 1.910167 ESP Fit Center 3303 is at 0.926299 9.388438 1.910167 ESP Fit Center 3304 is at -0.011899 8.936626 1.910167 ESP Fit Center 3305 is at -0.661152 8.122489 1.910167 ESP Fit Center 3306 is at 1.179921 8.964572 0.947841 ESP Fit Center 3307 is at 0.218182 8.525361 0.947841 ESP Fit Center 3308 is at 3.738744 5.797184 4.528119 ESP Fit Center 3309 is at 3.218083 4.895374 4.528119 ESP Fit Center 3310 is at 4.573818 5.797184 3.862169 ESP Fit Center 3311 is at 4.275947 6.811640 3.862169 ESP Fit Center 3312 is at 3.476906 4.090354 3.862169 ESP Fit Center 3313 is at 4.275947 4.782728 3.862169 ESP Fit Center 3314 is at 5.037250 5.797184 2.899844 ESP Fit Center 3315 is at 4.805534 6.812397 2.899844 ESP Fit Center 3316 is at 4.156281 3.967834 2.899844 ESP Fit Center 3317 is at 4.805534 4.781971 2.899844 ESP Fit Center 3318 is at 5.037250 5.797184 1.831743 ESP Fit Center 3319 is at 4.805534 6.812397 1.831743 ESP Fit Center 3320 is at 4.156281 3.967834 1.831743 ESP Fit Center 3321 is at 4.805534 4.781971 1.831743 ESP Fit Center 3322 is at 4.573818 5.797184 0.869418 ESP Fit Center 3323 is at 4.275947 4.782728 0.869418 ESP Fit Center 3324 is at 5.359373 -4.770199 0.890326 ESP Fit Center 3325 is at 4.333313 -5.185296 0.696267 ESP Fit Center 3326 is at 2.721947 -5.556019 -0.282788 ESP Fit Center 3327 is at 3.803063 -5.656199 -0.282788 ESP Fit Center 3328 is at 4.847363 -5.359070 -0.282788 ESP Fit Center 3329 is at 2.721947 -5.556019 -1.324677 ESP Fit Center 3330 is at 3.803063 -5.656199 -1.324677 ESP Fit Center 3331 is at 2.231425 -4.964379 -2.303733 ESP Fit Center 3332 is at 4.603770 -5.679100 -1.420653 ESP Fit Center 3333 is at 5.648070 -5.381971 -1.420653 ESP Fit Center 3334 is at 2.550732 -5.094960 -2.462542 ESP Fit Center 3335 is at 3.522654 -5.578920 -2.462542 ESP Fit Center 3336 is at 4.603770 -5.679100 -2.462542 ESP Fit Center 3337 is at 5.648070 -5.381971 -2.462542 ESP Fit Center 3338 is at 1.789868 -2.197109 -3.441597 ESP Fit Center 3339 is at 5.134020 -5.208197 -3.441597 ESP Fit Center 3340 is at 4.056736 -0.828545 -4.239730 ESP Fit Center 3341 is at 3.068361 -1.279920 -4.239730 ESP Fit Center 3342 is at 6.420658 -4.654654 -0.415258 ESP Fit Center 3343 is at 6.934708 -4.828428 -1.394314 ESP Fit Center 3344 is at 4.809292 0.657904 -2.436203 ESP Fit Center 3345 is at 4.318770 0.066263 -3.415258 ESP Fit Center 3346 is at 6.420658 -4.654654 -3.415258 ESP Fit Center 3347 is at 4.354999 -0.726377 -4.213392 ESP Fit Center 3348 is at 5.104778 -1.295142 -4.734336 ESP Fit Center 3349 is at 7.513484 -4.221704 -0.255326 ESP Fit Center 3350 is at 5.388068 1.264628 -1.297215 ESP Fit Center 3351 is at 8.315304 -3.476493 0.769851 ESP Fit Center 3352 is at 5.732016 1.352105 -1.251093 ESP Fit Center 3353 is at 9.700566 -2.363623 1.974507 ESP Fit Center 3354 is at 10.335574 -1.489609 1.974507 ESP Fit Center 3355 is at 8.234713 2.508944 0.995451 ESP Fit Center 3356 is at 8.234713 -3.374697 0.995451 ESP Fit Center 3357 is at 9.279013 -3.077568 0.995451 ESP Fit Center 3358 is at 10.145459 -2.423259 0.995451 ESP Fit Center 3359 is at 10.717031 -1.500137 0.995451 ESP Fit Center 3360 is at 8.234713 2.508944 -0.046438 ESP Fit Center 3361 is at 7.153597 2.408764 -0.046438 ESP Fit Center 3362 is at 6.181676 1.924804 -0.046438 ESP Fit Center 3363 is at 5.899354 1.052998 3.927054 ESP Fit Center 3364 is at 7.963234 -2.158462 3.927054 ESP Fit Center 3365 is at 8.784405 -1.446913 3.927054 ESP Fit Center 3366 is at 9.760239 -0.404361 3.128921 ESP Fit Center 3367 is at 5.863125 1.845639 3.128921 ESP Fit Center 3368 is at 7.965013 -2.875279 3.128921 ESP Fit Center 3369 is at 8.900616 -2.335108 3.128921 ESP Fit Center 3370 is at 9.535624 -1.461094 3.128921 ESP Fit Center 3371 is at 8.479063 2.240330 2.149866 ESP Fit Center 3372 is at 7.434763 2.537459 2.149866 ESP Fit Center 3373 is at 6.353647 2.437279 2.149866 ESP Fit Center 3374 is at 5.381725 1.953319 2.149866 ESP Fit Center 3375 is at 8.479063 -3.049052 2.149866 ESP Fit Center 3376 is at 7.434763 2.537459 1.107976 ESP Fit Center 3377 is at 6.353647 2.437279 1.107976 ESP Fit Center 3378 is at 5.863125 1.845639 0.128921 ESP Fit Center 3379 is at 6.387148 -1.856416 4.391917 ESP Fit Center 3380 is at 5.599683 0.940913 3.870972 ESP Fit Center 3381 is at 6.675189 -2.721922 3.870972 ESP Fit Center 3382 is at 6.676967 -3.438739 3.072839 ESP Fit Center 3383 is at 5.065601 1.873819 2.093783 ESP Fit Center 3384 is at 7.191017 -3.612513 2.093783 ESP Fit Center 3385 is at 5.065601 1.873819 1.051894 ESP Fit Center 3386 is at 6.171258 -4.028230 1.891127 ESP Fit Center 3387 is at 6.685308 -4.202004 0.912072 ESP Fit Center 3388 is at 10.988007 -1.030665 -0.482807 ESP Fit Center 3389 is at 11.144849 0.036596 -1.461862 ESP Fit Center 3390 is at 10.573276 0.959717 -1.461862 ESP Fit Center 3391 is at 11.144849 0.036596 -2.503751 ESP Fit Center 3392 is at 11.139246 -1.105125 -0.703183 ESP Fit Center 3393 is at 7.466747 -4.411858 -0.703183 ESP Fit Center 3394 is at 8.494212 -4.745701 -0.703183 ESP Fit Center 3395 is at 11.720208 -2.161858 -1.682238 ESP Fit Center 3396 is at 11.520703 -1.094597 -1.682238 ESP Fit Center 3397 is at 9.038385 -5.103678 -1.682238 ESP Fit Center 3398 is at 10.082685 -4.806549 -1.682238 ESP Fit Center 3399 is at 11.720208 -2.161858 -2.724127 ESP Fit Center 3400 is at 11.520703 -1.094597 -2.724127 ESP Fit Center 3401 is at 9.038385 -5.103678 -2.724127 ESP Fit Center 3402 is at 10.082685 -4.806549 -2.724127 ESP Fit Center 3403 is at 10.949130 -4.152240 -2.724127 ESP Fit Center 3404 is at 11.520703 -3.229118 -2.724127 ESP Fit Center 3405 is at 8.494212 -4.745701 -3.703183 ESP Fit Center 3406 is at 9.568635 -4.632775 -3.703183 ESP Fit Center 3407 is at 8.491350 -4.070593 -4.501316 ESP Fit Center 3408 is at 8.252755 -3.050452 -5.022261 ESP Fit Center 3409 is at 10.074082 1.792572 -2.375781 ESP Fit Center 3410 is at 5.378836 1.357494 -2.375781 ESP Fit Center 3411 is at 10.645655 0.869451 -3.417670 ESP Fit Center 3412 is at 10.074082 1.792572 -3.417670 ESP Fit Center 3413 is at 6.110299 2.159871 -3.417670 ESP Fit Center 3414 is at 5.378836 1.357494 -3.417670 ESP Fit Center 3415 is at 8.693587 2.273107 -4.396725 ESP Fit Center 3416 is at 7.619164 2.386034 -4.396725 ESP Fit Center 3417 is at 6.591699 2.052190 -4.396725 ESP Fit Center 3418 is at 5.788849 1.329301 -4.396725 ESP Fit Center 3419 is at 7.616303 1.710925 -5.194858 ESP Fit Center 3420 is at 6.627928 1.259550 -5.194858 ESP Fit Center 3421 is at 6.040487 0.345473 -5.194858 ESP Fit Center 3422 is at 6.627928 -1.655169 -5.194858 ESP Fit Center 3423 is at 7.616303 -2.106545 -5.194858 ESP Fit Center 3424 is at 7.377707 0.690785 -5.715803 ESP Fit Center 3425 is at 6.864677 -0.197810 -5.715803 ESP Fit Center 3426 is at 7.377707 -1.086404 -5.715803 ESP Fit Center 3427 is at 3.634608 -1.137476 5.123263 ESP Fit Center 3428 is at 2.553048 -1.137476 5.123263 ESP Fit Center 3429 is at 2.012268 -2.074134 5.123263 ESP Fit Center 3430 is at 1.312199 -3.102758 4.626125 ESP Fit Center 3431 is at 3.355383 -5.564347 1.794566 ESP Fit Center 3432 is at 3.910975 -5.300974 0.713006 ESP Fit Center 3433 is at 2.886394 -0.648004 4.993401 ESP Fit Center 3434 is at 3.422150 0.279954 4.780264 ESP Fit Center 3435 is at 2.350637 0.279954 4.780264 ESP Fit Center 3436 is at 1.814880 -0.648004 4.780264 ESP Fit Center 3437 is at 3.876343 1.066639 4.173300 ESP Fit Center 3438 is at 2.886394 1.331895 4.173300 ESP Fit Center 3439 is at 4.617343 1.274410 3.264915 ESP Fit Center 3440 is at 3.685778 1.812249 3.264915 ESP Fit Center 3441 is at 4.134461 1.858453 2.193401 ESP Fit Center 3442 is at 3.803789 -2.817483 5.682193 ESP Fit Center 3443 is at 4.875303 -2.817483 5.469055 ESP Fit Center 3444 is at 4.339546 -1.889525 5.469055 ESP Fit Center 3445 is at 3.268032 -1.889525 5.469055 ESP Fit Center 3446 is at 2.732275 -2.817483 5.469055 ESP Fit Center 3447 is at 3.268032 -3.745441 5.469055 ESP Fit Center 3448 is at 4.339546 -3.745441 5.469055 ESP Fit Center 3449 is at 5.783688 -2.817483 4.862092 ESP Fit Center 3450 is at 5.518432 -1.827534 4.862092 ESP Fit Center 3451 is at 4.793739 -1.102840 4.862092 ESP Fit Center 3452 is at 2.089146 -3.807433 4.862092 ESP Fit Center 3453 is at 2.813840 -4.532126 4.862092 ESP Fit Center 3454 is at 3.803789 -4.797382 4.862092 ESP Fit Center 3455 is at 4.793739 -4.532126 4.862092 ESP Fit Center 3456 is at 5.518432 -3.807433 4.862092 ESP Fit Center 3457 is at 6.390652 -2.817483 3.953706 ESP Fit Center 3458 is at 2.510358 -5.057772 3.953706 ESP Fit Center 3459 is at 3.533388 -5.390175 3.953706 ESP Fit Center 3460 is at 4.603174 -5.277736 3.953706 ESP Fit Center 3461 is at 5.534738 -4.739897 3.953706 ESP Fit Center 3462 is at 6.167006 -3.869655 3.953706 ESP Fit Center 3463 is at 3.037533 -5.510595 2.882193 ESP Fit Center 3464 is at 4.062141 -5.605539 2.882193 ESP Fit Center 3465 is at 5.051857 -5.323940 2.882193 ESP Fit Center 3466 is at 5.873014 -4.703831 2.882193 ESP Fit Center 3467 is at 6.414711 -3.828960 2.882193 ESP Fit Center 3468 is at 4.603174 -5.277736 1.810679 ESP Fit Center 3469 is at 5.534738 -4.739897 1.810679 ESP Fit Center 3470 is at 1.256815 -3.606445 4.351146 ESP Fit Center 3471 is at 1.495411 -4.626586 3.830201 ESP Fit Center 3472 is at 0.470807 -4.967851 3.032068 ESP Fit Center 3473 is at 1.498273 -5.301695 3.032068 ESP Fit Center 3474 is at 0.961329 -5.559491 2.053013 ESP Fit Center 3475 is at 2.042445 -5.659671 2.053013 ESP Fit Center 3476 is at 0.961329 -5.559491 1.011123 ESP Fit Center 3477 is at 2.042445 -5.659671 1.011123 ESP Fit Center 3478 is at 4.882704 0.541361 -3.663391 ESP Fit Center 3479 is at 5.190427 0.054790 -4.625716 ESP Fit Center 3480 is at 5.949494 -0.473852 -5.291666 ESP Fit Center 3481 is at 6.470155 -1.375662 -5.291666 ESP Fit Center 3482 is at 9.447758 1.717168 -1.039981 ESP Fit Center 3483 is at 8.648716 2.409541 -1.039981 ESP Fit Center 3484 is at 7.602194 2.560008 -1.039981 ESP Fit Center 3485 is at 6.640455 2.120797 -1.039981 ESP Fit Center 3486 is at 9.328091 2.532062 -2.002306 ESP Fit Center 3487 is at 8.389894 2.983874 -2.002306 ESP Fit Center 3488 is at 7.348573 2.983874 -2.002306 ESP Fit Center 3489 is at 6.410375 2.532062 -2.002306 ESP Fit Center 3490 is at 5.761122 1.717924 -2.002306 ESP Fit Center 3491 is at 9.328091 2.532062 -3.070406 ESP Fit Center 3492 is at 8.389894 2.983874 -3.070406 ESP Fit Center 3493 is at 7.348573 2.983874 -3.070406 ESP Fit Center 3494 is at 6.410375 2.532062 -3.070406 ESP Fit Center 3495 is at 10.788661 -0.214969 -4.224141 ESP Fit Center 3496 is at 10.556945 0.800244 -4.224141 ESP Fit Center 3497 is at 9.907692 1.614381 -4.224141 ESP Fit Center 3498 is at 10.325230 -0.214969 -5.186467 ESP Fit Center 3499 is at 10.027358 0.799487 -5.186467 ESP Fit Center 3500 is at 9.228317 1.491860 -5.186467 ESP Fit Center 3501 is at 10.027358 -1.229425 -5.186467 ESP Fit Center 3502 is at 9.490155 -0.214969 -5.852416 ESP Fit Center 3503 is at 8.969495 0.686841 -5.852416 ESP Fit Center 3504 is at 7.928174 0.686841 -5.852416 ESP Fit Center 3505 is at 7.928174 -1.116779 -5.852416 ESP Fit Center 3506 is at 8.969495 -1.116779 -5.852416 ESP Fit Center 3507 is at 8.448834 -0.214969 -6.090091 ESP Fit Center 3508 is at 10.321352 -2.485221 0.715111 ESP Fit Center 3509 is at 8.759371 -3.387031 0.715111 ESP Fit Center 3510 is at 9.800692 -3.387031 0.715111 ESP Fit Center 3511 is at 11.156427 -2.485221 0.049161 ESP Fit Center 3512 is at 10.858556 -1.470765 0.049161 ESP Fit Center 3513 is at 9.012992 -4.342517 0.049161 ESP Fit Center 3514 is at 10.059514 -4.192050 0.049161 ESP Fit Center 3515 is at 10.858556 -3.499677 0.049161 ESP Fit Center 3516 is at 11.619858 -2.485221 -0.913164 ESP Fit Center 3517 is at 11.388143 -1.470008 -0.913164 ESP Fit Center 3518 is at 9.800692 -4.766383 -0.913164 ESP Fit Center 3519 is at 10.738890 -4.314571 -0.913164 ESP Fit Center 3520 is at 11.388143 -3.500434 -0.913164 ESP Fit Center 3521 is at 7.476939 -5.018812 -1.806625 ESP Fit Center 3522 is at 7.476939 -5.018812 -2.874726 ESP Fit Center 3523 is at 7.730560 -4.594946 -3.837051 ESP Fit Center 3524 is at 7.476939 -3.639460 -4.503001 ESP Fit Center 3525 is at 11.660955 -2.169725 -3.532356 ESP Fit Center 3526 is at 11.429239 -1.154513 -3.532356 ESP Fit Center 3527 is at 10.779986 -3.999076 -3.532356 ESP Fit Center 3528 is at 11.429239 -3.184938 -3.532356 ESP Fit Center 3529 is at 11.197524 -2.169725 -4.494682 ESP Fit Center 3530 is at 10.899653 -1.155269 -4.494682 ESP Fit Center 3531 is at 10.100611 -3.876555 -4.494682 ESP Fit Center 3532 is at 10.899653 -3.184181 -4.494682 ESP Fit Center 3533 is at 10.362449 -2.169725 -5.160631 ESP Fit Center 3534 is at 8.800468 -3.071536 -5.160631 ESP Fit Center 3535 is at 9.841789 -3.071536 -5.160631 ESP Fit Center 3536 is at 9.321128 -2.169725 -5.398306 ESP Fit Center 3537 is at 5.317386 -0.951543 4.766804 ESP Fit Center 3538 is at 5.838047 -0.049733 4.529129 ESP Fit Center 3539 is at 4.796726 -0.049733 4.529129 ESP Fit Center 3540 is at 5.050347 0.905753 3.863179 ESP Fit Center 3541 is at 7.491583 -0.004080 4.848386 ESP Fit Center 3542 is at 8.532904 -0.004080 4.610712 ESP Fit Center 3543 is at 8.012244 0.897731 4.610712 ESP Fit Center 3544 is at 6.970923 0.897731 4.610712 ESP Fit Center 3545 is at 6.450262 -0.004080 4.610712 ESP Fit Center 3546 is at 6.970923 -0.905890 4.610712 ESP Fit Center 3547 is at 8.012244 -0.905890 4.610712 ESP Fit Center 3548 is at 9.367979 -0.004080 3.944762 ESP Fit Center 3549 is at 9.070108 1.010376 3.944762 ESP Fit Center 3550 is at 8.271066 1.702750 3.944762 ESP Fit Center 3551 is at 7.224544 1.853217 3.944762 ESP Fit Center 3552 is at 6.262805 1.414005 3.944762 ESP Fit Center 3553 is at 9.070108 -1.018536 3.944762 ESP Fit Center 3554 is at 9.831410 -0.004080 2.982436 ESP Fit Center 3555 is at 9.599695 1.011133 2.982436 ESP Fit Center 3556 is at 8.950442 1.825271 2.982436 ESP Fit Center 3557 is at 8.012244 2.277083 2.982436 ESP Fit Center 3558 is at 6.970923 2.277083 2.982436 ESP Fit Center 3559 is at 10.727157 -0.046118 2.004760 ESP Fit Center 3560 is at 10.429286 0.968338 2.004760 ESP Fit Center 3561 is at 9.630244 1.660711 2.004760 ESP Fit Center 3562 is at 11.190588 -0.046118 1.042434 ESP Fit Center 3563 is at 10.958873 0.969095 1.042434 ESP Fit Center 3564 is at 10.309620 1.783232 1.042434 ESP Fit Center 3565 is at 9.371422 2.235044 1.042434 ESP Fit Center 3566 is at 10.958873 -1.061331 1.042434 ESP Fit Center 3567 is at 11.190588 -0.046118 -0.025666 ESP Fit Center 3568 is at 10.958873 0.969095 -0.025666 ESP Fit Center 3569 is at 10.309620 1.783232 -0.025666 ESP Fit Center 3570 is at 9.371422 2.235044 -0.025666 ESP Fit Center 3571 is at 10.958873 -1.061331 -0.025666 ESP Fit Center 3572 is at 10.429286 0.968338 -0.987991 ESP Fit Center 3573 is at 9.630244 1.660711 -0.987991 ESP Fit Center 3574 is at 6.924058 -3.925943 -4.225483 ESP Fit Center 3575 is at 5.103254 -2.219113 -4.891433 ESP Fit Center 3576 is at 5.623915 -3.120924 -4.891433 ESP Fit Center 3577 is at 6.665236 -3.120924 -4.891433 ESP Fit Center 3578 is at 6.144575 -2.219113 -5.129107 ESP Fit Center 3579 is at 1.656551 -3.139500 -3.292396 ESP Fit Center 3580 is at 1.888267 -4.154713 -3.292396 ESP Fit Center 3581 is at 2.537520 -4.968851 -3.292396 ESP Fit Center 3582 is at 3.475717 -5.420663 -3.292396 ESP Fit Center 3583 is at 4.517038 -5.420663 -3.292396 ESP Fit Center 3584 is at 2.195990 -2.610859 -4.254721 ESP Fit Center 3585 is at 2.195990 -3.668142 -4.254721 ESP Fit Center 3586 is at 2.767600 -4.557585 -4.254721 ESP Fit Center 3587 is at 3.729339 -4.996797 -4.254721 ESP Fit Center 3588 is at 4.775861 -4.846330 -4.254721 ESP Fit Center 3589 is at 5.037699 -3.139500 -4.920671 ESP Fit Center 3590 is at 4.517038 -2.237690 -4.920671 ESP Fit Center 3591 is at 3.475717 -2.237690 -4.920671 ESP Fit Center 3592 is at 2.955057 -3.139500 -4.920671 ESP Fit Center 3593 is at 3.475717 -4.041311 -4.920671 ESP Fit Center 3594 is at 4.517038 -4.041311 -4.920671 ESP Fit Center 3595 is at 3.996378 -3.139500 -5.158346 ESP Fit Center 3596 is at 2.118229 -5.377161 -0.284324 ESP Fit Center 3597 is at 2.118229 -5.377161 -1.352424 ESP Fit Center 3598 is at 0.838502 -3.624640 -2.314749 ESP Fit Center 3599 is at 1.410112 -4.514083 -2.314749 Entering OneElI... OneElI was handed785792565 working-precision words. Calculate electrostatic properties NBasis = 1057 MinDer = 0 MaxDer = 0 NGrid = 3599 NMatD = 1 Requested accuracy = 0.1000D-05 PrsmSu: NPrtUS= 12 ThrOK=T PRISM was handed 65026529 working-precision words and 11742 shell-pairs PRISM was handed 65026529 working-precision words and 11742 shell-pairs PRISM was handed 65026529 working-precision words and 11742 shell-pairs PRISM was handed 65026529 working-precision words and 11742 shell-pairs PRISM was handed 65026529 working-precision words and 11742 shell-pairs PRISM was handed 65026529 working-precision words and 11742 shell-pairs PRISM was handed 65026529 working-precision words and 11742 shell-pairs PRISM was handed 65026529 working-precision words and 11742 shell-pairs PRISM was handed 65026529 working-precision words and 11742 shell-pairs PRISM was handed 65026529 working-precision words and 11742 shell-pairs PRISM was handed 65026529 working-precision words and 11742 shell-pairs PRISM was handed 65026529 working-precision words and 11742 shell-pairs 3486 points will be used for fitting atomic charges Fitting point charges to eletrostatic potential Charges from ESP fit, RMS= 0.00138 RRMS= 0.01784: Charge= 1.00000 Dipole= -16.8788 -7.8355 -3.7201 Tot= 18.9771 1 1 H 0.136807 2 C -0.503455 3 H 0.121187 4 H 0.163393 5 C 0.659780 6 O -0.550943 7 N -0.485831 8 H 0.240338 9 C 0.138863 10 H 0.092616 11 C -0.327409 12 H 0.114691 13 H 0.139292 14 C 0.200255 15 N -0.197164 16 H 0.364209 17 C -0.090938 18 H 0.201936 19 N -0.097040 20 C -0.315503 21 H 0.204950 22 C 0.408594 23 O -0.417467 24 N -0.382418 25 H 0.311587 26 C -0.082932 27 H 0.089351 28 H 0.097024 29 C 0.593369 30 O -0.529576 31 N -0.477781 32 H 0.305243 33 C 0.020442 34 H 0.090915 35 C -0.152903 36 H 0.119944 37 H 0.065834 38 C 0.135021 39 N -0.160344 40 H 0.346417 41 C -0.075200 42 H 0.208735 43 N -0.116222 44 C -0.274623 45 H 0.202668 46 C 0.477977 47 O -0.483472 48 N -0.374607 49 H 0.301392 50 C -0.130252 51 H 0.115701 52 H 0.098120 53 H 0.096210 54 H 0.137554 55 C -0.489001 56 H 0.092860 57 H 0.165721 58 C 0.666706 59 O -0.573271 60 N -0.393249 61 H 0.288493 62 C -0.351790 63 H 0.190753 64 C -0.289293 65 H 0.135010 66 H 0.189645 67 C 0.147854 68 N 0.031171 69 C -0.130859 70 H 0.206532 71 N -0.227490 72 H 0.365753 73 C -0.170521 74 H 0.206797 75 C 0.566041 76 O -0.460655 77 N -0.321216 78 H 0.308430 79 C -0.182683 80 H 0.114372 81 H 0.112669 82 H 0.093476 83 Zn 0.561353 84 C -0.167605 85 C 0.029233 86 C -0.193224 87 C -0.293860 88 C 0.242896 89 C 0.045767 90 C -0.075140 91 C -0.169140 92 C -0.174760 93 C 0.013761 94 N -0.263567 95 C -0.079768 96 C -0.124418 97 S 1.002959 98 O -0.603425 99 O -0.499328 100 N -0.984484 101 H 0.432597 102 H 0.002975 103 H 0.066263 104 H 0.118237 105 H 0.063603 106 H -0.010632 107 H 0.088274 108 H 0.177560 109 H 0.167586 110 H 0.117188 111 H 0.236755 112 H 0.145314 113 H 0.060434 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -1.056740 2 Atom -14.686455 3 Atom -1.057626 4 Atom -1.043855 5 Atom -14.580336 6 Atom -22.299860 7 Atom -18.251694 8 Atom -0.947579 9 Atom -14.592240 10 Atom -1.004471 11 Atom -14.619511 12 Atom -1.000829 13 Atom -1.007080 14 Atom -14.590974 15 Atom -18.169318 16 Atom -0.869733 17 Atom -14.561843 18 Atom -0.966027 19 Atom -18.221630 20 Atom -14.604719 21 Atom -0.973923 22 Atom -14.532572 23 Atom -22.239459 24 Atom -18.202343 25 Atom -0.898366 26 Atom -14.582047 27 Atom -0.978439 28 Atom -0.986148 29 Atom -14.529660 30 Atom -22.243732 31 Atom -18.203952 32 Atom -0.897201 33 Atom -14.561411 34 Atom -0.971392 35 Atom -14.586720 36 Atom -0.976565 37 Atom -0.965771 38 Atom -14.555930 39 Atom -18.129301 40 Atom -0.828549 41 Atom -14.518301 42 Atom -0.915779 43 Atom -18.174004 44 Atom -14.569519 45 Atom -0.946337 46 Atom -14.535015 47 Atom -22.249565 48 Atom -18.203275 49 Atom -0.897694 50 Atom -14.613134 51 Atom -1.020354 52 Atom -1.021681 53 Atom -1.011782 54 Atom -1.035435 55 Atom -14.668379 56 Atom -1.038364 57 Atom -1.032769 58 Atom -14.572907 59 Atom -22.292986 60 Atom -18.250077 61 Atom -0.942958 62 Atom -14.608549 63 Atom -1.020014 64 Atom -14.642465 65 Atom -1.024858 66 Atom -1.025821 67 Atom -14.605600 68 Atom -18.233426 69 Atom -14.570339 70 Atom -0.957872 71 Atom -18.163743 72 Atom -0.866668 73 Atom -14.604495 74 Atom -0.986654 75 Atom -14.557920 76 Atom -22.266331 77 Atom -18.226105 78 Atom -0.921615 79 Atom -14.628931 80 Atom -1.029895 81 Atom -1.028357 82 Atom -1.036280 83 Atom -141.821107 84 Atom -14.652178 85 Atom -14.668559 86 Atom -14.680427 87 Atom -14.683487 88 Atom -14.665712 89 Atom -14.652919 90 Atom -14.696751 91 Atom -14.696914 92 Atom -14.703896 93 Atom -14.661964 94 Atom -18.334096 95 Atom -14.752317 96 Atom -14.731242 97 Atom -58.920650 98 Atom -22.319373 99 Atom -22.330542 100 Atom -18.329031 101 Atom -0.930361 102 Atom -1.091165 103 Atom -1.086325 104 Atom -1.076835 105 Atom -1.100275 106 Atom -1.110341 107 Atom -1.087196 108 Atom -1.076761 109 Atom -1.059379 110 Atom -1.063064 111 Atom -1.050100 112 Atom -1.040043 113 Atom -1.020900 114 Fit 0.065197 115 Fit 0.059983 116 Fit 0.055483 117 Fit 0.073463 118 Fit 0.062034 119 Fit 0.056327 120 Fit 0.049594 121 Fit 0.068783 122 Fit 0.050947 123 Fit 0.042551 124 Fit 0.040467 125 Fit 0.023195 126 Fit 0.063950 127 Fit 0.077839 128 Fit 0.043988 129 Fit 0.060496 130 Fit 0.069424 131 Fit 0.066728 132 Fit 0.072924 133 Fit 0.077119 134 Fit 0.091671 135 Fit 0.071917 136 Fit 0.068192 137 Fit 0.052858 138 Fit 0.063088 139 Fit 0.064476 140 Fit 0.066111 141 Fit 0.066222 142 Fit 0.064870 143 Fit 0.055912 144 Fit 0.058864 145 Fit 0.061249 146 Fit 0.048979 147 Fit 0.055836 148 Fit 0.104056 149 Fit 0.035461 150 Fit 0.014355 151 Fit 0.013242 152 Fit 0.019156 153 Fit 0.028597 154 Fit 0.054025 155 Fit 0.014749 156 Fit 0.003450 157 Fit -0.000705 158 Fit 0.003370 159 Fit 0.011934 160 Fit 0.024958 161 Fit 0.045256 162 Fit 0.043296 163 Fit 0.029595 164 Fit 0.006787 165 Fit -0.000383 166 Fit 0.002643 167 Fit 0.011137 168 Fit 0.017934 169 Fit 0.016503 170 Fit 0.006075 171 Fit 0.055594 172 Fit 0.058731 173 Fit 0.059374 174 Fit 0.077815 175 Fit 0.069954 176 Fit 0.090818 177 Fit 0.115833 178 Fit 0.054690 179 Fit 0.041121 180 Fit 0.078227 181 Fit 0.100609 182 Fit 0.096813 183 Fit 0.075299 184 Fit 0.095301 185 Fit 0.088431 186 Fit 0.091987 187 Fit 0.092720 188 Fit 0.099319 189 Fit 0.097652 190 Fit 0.095815 191 Fit 0.095619 192 Fit 0.107509 193 Fit 0.102762 194 Fit 0.093680 195 Fit 0.093717 196 Fit 0.100015 197 Fit 0.075011 198 Fit 0.098696 199 Fit 0.082098 200 Fit 0.058054 201 Fit 0.076125 202 Fit 0.087566 203 Fit 0.078086 204 Fit 0.089300 205 Fit 0.087045 206 Fit 0.098521 207 Fit 0.088443 208 Fit 0.093882 209 Fit 0.098478 210 Fit 0.123276 211 Fit 0.117202 212 Fit 0.111607 213 Fit 0.116798 214 Fit 0.115779 215 Fit 0.112132 216 Fit 0.115228 217 Fit 0.110925 218 Fit 0.072703 219 Fit 0.114982 220 Fit 0.099142 221 Fit 0.075043 222 Fit 0.077525 223 Fit 0.040694 224 Fit 0.066681 225 Fit 0.068876 226 Fit 0.082443 227 Fit 0.088738 228 Fit 0.084251 229 Fit 0.099102 230 Fit 0.074960 231 Fit 0.100655 232 Fit 0.107099 233 Fit 0.087228 234 Fit 0.142524 235 Fit 0.089892 236 Fit 0.120442 237 Fit 0.098894 238 Fit 0.090729 239 Fit 0.087643 240 Fit 0.094707 241 Fit 0.085372 242 Fit 0.131773 243 Fit 0.124388 244 Fit 0.101963 245 Fit 0.110607 246 Fit 0.104285 247 Fit 0.082960 248 Fit 0.070913 249 Fit 0.081300 250 Fit 0.093266 251 Fit 0.062962 252 Fit 0.092005 253 Fit 0.048536 254 Fit 0.053914 255 Fit 0.065018 256 Fit 0.064431 257 Fit 0.099459 258 Fit 0.092946 259 Fit 0.116429 260 Fit 0.122731 261 Fit 0.114069 262 Fit 0.111472 263 Fit 0.113576 264 Fit 0.118513 265 Fit 0.120610 266 Fit 0.118667 267 Fit 0.108510 268 Fit 0.137297 269 Fit 0.113770 270 Fit 0.129800 271 Fit 0.109315 272 Fit 0.096714 273 Fit 0.101388 274 Fit 0.110137 275 Fit 0.096158 276 Fit 0.096459 277 Fit 0.099922 278 Fit 0.105888 279 Fit 0.102976 280 Fit 0.101191 281 Fit 0.107319 282 Fit 0.110724 283 Fit 0.124355 284 Fit 0.112324 285 Fit 0.104164 286 Fit 0.094746 287 Fit 0.090111 288 Fit 0.084221 289 Fit 0.073920 290 Fit 0.073311 291 Fit 0.068524 292 Fit 0.084259 293 Fit 0.077195 294 Fit 0.068525 295 Fit 0.061281 296 Fit 0.060683 297 Fit 0.062554 298 Fit 0.080581 299 Fit 0.066237 300 Fit 0.058278 301 Fit 0.055172 302 Fit 0.060331 303 Fit 0.094970 304 Fit 0.103877 305 Fit 0.118310 306 Fit 0.137042 307 Fit 0.128139 308 Fit 0.096725 309 Fit 0.111466 310 Fit 0.118322 311 Fit 0.167008 312 Fit 0.144508 313 Fit 0.131505 314 Fit 0.081809 315 Fit 0.113908 316 Fit 0.137765 317 Fit 0.122007 318 Fit 0.105021 319 Fit 0.125928 320 Fit 0.113258 321 Fit 0.115574 322 Fit 0.124773 323 Fit 0.121138 324 Fit 0.105072 325 Fit 0.108168 326 Fit 0.118728 327 Fit 0.127798 328 Fit 0.099989 329 Fit 0.081946 330 Fit 0.102205 331 Fit 0.116587 332 Fit 0.126790 333 Fit 0.118292 334 Fit 0.123992 335 Fit 0.137930 336 Fit 0.129849 337 Fit 0.134993 338 Fit 0.154850 339 Fit 0.153878 340 Fit 0.165951 341 Fit 0.118354 342 Fit 0.125396 343 Fit 0.121280 344 Fit 0.128287 345 Fit 0.122206 346 Fit 0.136335 347 Fit 0.108097 348 Fit 0.104017 349 Fit 0.142797 350 Fit 0.146583 351 Fit 0.122664 352 Fit 0.154031 353 Fit 0.154833 354 Fit 0.150518 355 Fit 0.168055 356 Fit 0.156934 357 Fit 0.153388 358 Fit 0.161936 359 Fit 0.157762 360 Fit 0.152789 361 Fit 0.147595 362 Fit 0.122393 363 Fit 0.114705 364 Fit 0.133918 365 Fit 0.164680 366 Fit 0.126919 367 Fit 0.112937 368 Fit 0.106543 369 Fit 0.118565 370 Fit 0.122934 371 Fit 0.121776 372 Fit 0.135074 373 Fit 0.127539 374 Fit 0.121868 375 Fit 0.135251 376 Fit 0.149312 377 Fit 0.155105 378 Fit 0.131495 379 Fit 0.126551 380 Fit 0.129833 381 Fit 0.131172 382 Fit 0.129667 383 Fit 0.121856 384 Fit 0.119911 385 Fit 0.120558 386 Fit 0.123003 387 Fit 0.116030 388 Fit 0.121509 389 Fit 0.125018 390 Fit 0.117696 391 Fit 0.128388 392 Fit 0.135953 393 Fit 0.133376 394 Fit 0.123444 395 Fit 0.138148 396 Fit 0.129744 397 Fit 0.090082 398 Fit 0.111845 399 Fit 0.087694 400 Fit 0.079400 401 Fit 0.110481 402 Fit 0.053790 403 Fit 0.079064 404 Fit 0.058957 405 Fit 0.043320 406 Fit 0.043133 407 Fit 0.057235 408 Fit 0.076975 409 Fit 0.068101 410 Fit 0.044605 411 Fit 0.036768 412 Fit 0.044010 413 Fit 0.078821 414 Fit 0.063009 415 Fit 0.043698 416 Fit 0.039686 417 Fit 0.058633 418 Fit 0.051465 419 Fit 0.074158 420 Fit 0.095025 421 Fit 0.103286 422 Fit 0.121719 423 Fit 0.090033 424 Fit 0.099906 425 Fit 0.094496 426 Fit 0.111556 427 Fit 0.133055 428 Fit 0.153926 429 Fit 0.126175 430 Fit 0.133894 431 Fit 0.146261 432 Fit 0.132780 433 Fit 0.114777 434 Fit 0.122040 435 Fit 0.130441 436 Fit 0.121546 437 Fit 0.093241 438 Fit 0.086043 439 Fit 0.082722 440 Fit 0.116815 441 Fit 0.074796 442 Fit 0.051409 443 Fit 0.073497 444 Fit 0.080705 445 Fit 0.085172 446 Fit 0.068376 447 Fit 0.076897 448 Fit 0.081631 449 Fit 0.087376 450 Fit 0.073466 451 Fit 0.076143 452 Fit 0.079357 453 Fit 0.090292 454 Fit 0.083735 455 Fit 0.080761 456 Fit 0.080123 457 Fit 0.082716 458 Fit 0.095301 459 Fit 0.087718 460 Fit 0.083360 461 Fit 0.084610 462 Fit 0.088049 463 Fit 0.086879 464 Fit 0.093992 465 Fit 0.084761 466 Fit 0.089167 467 Fit 0.097558 468 Fit 0.110502 469 Fit 0.085908 470 Fit 0.085000 471 Fit 0.090193 472 Fit 0.100511 473 Fit 0.126004 474 Fit 0.088551 475 Fit 0.101961 476 Fit 0.095501 477 Fit 0.050027 478 Fit 0.059317 479 Fit 0.072754 480 Fit 0.071152 481 Fit 0.068387 482 Fit 0.077888 483 Fit 0.087834 484 Fit 0.092051 485 Fit 0.072346 486 Fit 0.082034 487 Fit 0.095305 488 Fit 0.102217 489 Fit 0.038132 490 Fit 0.069628 491 Fit 0.102122 492 Fit 0.073259 493 Fit 0.081479 494 Fit 0.093668 495 Fit 0.062162 496 Fit 0.079477 497 Fit 0.053126 498 Fit 0.057719 499 Fit 0.068093 500 Fit 0.065712 501 Fit 0.065998 502 Fit 0.065626 503 Fit 0.071759 504 Fit 0.070302 505 Fit 0.070197 506 Fit 0.069925 507 Fit 0.070826 508 Fit 0.071854 509 Fit 0.064609 510 Fit 0.061210 511 Fit 0.093979 512 Fit 0.023026 513 Fit 0.033985 514 Fit 0.021180 515 Fit 0.013192 516 Fit 0.016156 517 Fit 0.033266 518 Fit 0.039967 519 Fit 0.024164 520 Fit 0.015154 521 Fit 0.012253 522 Fit 0.017801 523 Fit 0.032271 524 Fit 0.042597 525 Fit 0.030869 526 Fit 0.027406 527 Fit 0.029100 528 Fit 0.061889 529 Fit 0.066955 530 Fit 0.091057 531 Fit 0.063259 532 Fit 0.094207 533 Fit 0.061973 534 Fit 0.069643 535 Fit 0.081245 536 Fit 0.096684 537 Fit 0.099830 538 Fit 0.092062 539 Fit 0.104909 540 Fit 0.103233 541 Fit 0.126170 542 Fit 0.078912 543 Fit 0.064125 544 Fit 0.090986 545 Fit 0.055027 546 Fit 0.053666 547 Fit 0.079191 548 Fit 0.056605 549 Fit 0.077692 550 Fit 0.072482 551 Fit 0.056052 552 Fit 0.116250 553 Fit 0.107095 554 Fit 0.059914 555 Fit 0.017860 556 Fit 0.033774 557 Fit 0.083574 558 Fit 0.105864 559 Fit 0.059380 560 Fit 0.138212 561 Fit 0.123261 562 Fit 0.086559 563 Fit 0.127167 564 Fit 0.101151 565 Fit 0.063875 566 Fit 0.130735 567 Fit 0.116907 568 Fit 0.101572 569 Fit 0.078181 570 Fit 0.120475 571 Fit 0.107398 572 Fit 0.074169 573 Fit 0.092563 574 Fit 0.076052 575 Fit 0.119063 576 Fit 0.089788 577 Fit 0.109899 578 Fit 0.124292 579 Fit 0.104515 580 Fit 0.115248 581 Fit 0.119170 582 Fit 0.110512 583 Fit 0.115998 584 Fit 0.121427 585 Fit 0.125560 586 Fit 0.121613 587 Fit 0.121474 588 Fit 0.122826 589 Fit 0.128577 590 Fit 0.132028 591 Fit 0.131213 592 Fit 0.129150 593 Fit 0.137086 594 Fit 0.097593 595 Fit 0.077717 596 Fit 0.066214 597 Fit 0.077584 598 Fit 0.083344 599 Fit 0.086863 600 Fit 0.086977 601 Fit 0.082594 602 Fit 0.074632 603 Fit 0.073006 604 Fit 0.103979 605 Fit 0.086761 606 Fit 0.057285 607 Fit 0.099370 608 Fit 0.069414 609 Fit 0.077200 610 Fit 0.058830 611 Fit 0.053688 612 Fit 0.055490 613 Fit 0.056586 614 Fit 0.064377 615 Fit 0.057977 616 Fit 0.051896 617 Fit 0.066723 618 Fit 0.092563 619 Fit 0.080640 620 Fit 0.067749 621 Fit 0.069916 622 Fit 0.067821 623 Fit 0.101309 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0.069170 3583 Fit 0.060821 3584 Fit 0.080696 3585 Fit 0.080246 3586 Fit 0.075042 3587 Fit 0.067737 3588 Fit 0.062330 3589 Fit 0.066394 3590 Fit 0.068799 3591 Fit 0.072364 3592 Fit 0.073912 3593 Fit 0.070087 3594 Fit 0.065532 3595 Fit 0.068817 3596 Fit 0.084341 3597 Fit 0.088108 3598 Fit 0.107779 3599 Fit 0.100613 ----------------------------------------------------------------- Leave Link 602 at Tue Apr 7 00:58:20 2015, MaxMem= 786432000 cpu: 25.8 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.007509035 -0.002602587 -0.007961169 2 6 0.019814117 0.001455967 0.008748604 3 1 -0.006413266 -0.001351746 0.005957513 4 1 -0.002108470 0.000463058 -0.002893148 5 6 -0.018480068 0.037294368 -0.034807998 6 8 0.003166680 -0.008850625 0.006452222 7 7 0.017746497 -0.028398191 0.009766222 8 1 -0.003903653 -0.002769344 0.005128197 9 6 -0.008886088 0.002298453 0.009130109 10 1 -0.002751642 0.004677788 -0.003286587 11 6 0.009836098 -0.000193459 0.013995774 12 1 0.002834471 0.000304097 -0.002783224 13 1 0.003641832 0.004890179 -0.008489661 14 6 0.009865154 -0.046059744 -0.014044895 15 7 0.001288311 0.034666926 0.026711323 16 1 -0.001065658 0.002132429 -0.000193149 17 6 0.010994477 -0.032836510 0.003524718 18 1 -0.000160823 -0.000811428 0.001033874 19 7 0.001319450 -0.000328984 0.005989239 20 6 -0.026325544 0.030593028 -0.040538402 21 1 0.003896145 0.000365629 0.003633854 22 6 -0.019071365 0.016472544 0.009736144 23 8 0.000350994 -0.004198611 0.004887629 24 7 0.006268356 -0.022703119 -0.002033847 25 1 0.002468182 -0.003601928 0.000435868 26 6 0.006487077 0.002113225 -0.004614807 27 1 -0.004607736 0.003967200 -0.002665004 28 1 -0.006876072 -0.002778591 -0.001695535 29 6 0.010876098 0.025590101 -0.014432387 30 8 0.003893929 0.001268343 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0.005042891 -0.001209862 78 1 0.000371750 -0.000276307 0.000096316 79 6 0.003367655 0.002273286 0.004631972 80 1 0.003420837 -0.004151572 0.000970344 81 1 -0.000750005 0.001276680 0.004466878 82 1 -0.007580634 0.010356549 -0.001193748 83 30 -0.034737543 0.032679794 0.023422565 84 6 0.022719951 0.020658668 -0.043182229 85 6 -0.034674940 0.114416903 0.037989041 86 6 -0.057214187 0.060565068 0.084165930 87 6 -0.028144133 -0.075685870 0.059925513 88 6 0.000860918 -0.010412903 0.000914208 89 6 -0.007785230 0.016860705 -0.001016202 90 6 0.032955497 -0.102575120 -0.036608549 91 6 0.067354821 -0.066127771 -0.100519428 92 6 0.025141985 0.091886040 -0.059841715 93 6 -0.005686027 -0.002005860 0.011343019 94 7 -0.293438705 -0.032233421 0.129572353 95 6 0.165182375 0.013249616 0.001628356 96 6 0.014164632 0.001119831 0.015285662 97 16 -0.048784279 0.068855907 0.107636137 98 8 -0.000131415 0.002557450 -0.017234035 99 8 0.001948509 0.001415973 -0.023566084 100 7 -0.093337995 -0.088291583 0.122941240 101 1 0.147147431 -0.017007827 -0.172822879 102 1 0.005357157 -0.111744120 -0.059914291 103 1 -0.116435840 0.019854997 0.013093180 104 1 0.036869099 0.078324652 -0.084400967 105 1 0.047283870 0.039987118 0.107435361 106 1 0.083623017 -0.104935239 -0.020830247 107 1 0.051835950 0.080764208 -0.079870856 108 1 -0.036917057 -0.069673293 0.075401788 109 1 -0.057349675 0.035403185 0.089941477 110 1 -0.018809600 0.111623559 0.011142076 111 1 0.040149089 0.063761182 -0.078013356 112 1 0.057950647 -0.034817952 -0.089968674 113 1 0.020211295 -0.107379542 -0.013357108 ------------------------------------------------------------------- Cartesian Forces: Max 0.293438705 RMS 0.039747959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.346489754 RMS 0.031813437 Search for a local minimum. Step number 1 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00405 0.00440 0.00930 0.00951 0.01571 Eigenvalues --- 0.01586 0.01599 0.01640 0.01822 0.01845 Eigenvalues --- 0.01867 0.01919 0.01938 0.01946 0.01984 Eigenvalues --- 0.02003 0.02006 0.02013 0.02054 0.02070 Eigenvalues --- 0.02088 0.02144 0.02238 0.02270 0.02290 Eigenvalues --- 0.02422 0.02425 0.02540 0.02572 0.02858 Eigenvalues --- 0.04176 0.04240 0.04681 0.04691 0.04956 Eigenvalues --- 0.05504 0.05688 0.05929 0.05942 0.05974 Eigenvalues --- 0.06117 0.06701 0.07154 0.07174 0.07313 Eigenvalues --- 0.07375 0.07439 0.07615 0.07740 0.07948 Eigenvalues --- 0.08533 0.08536 0.09090 0.09351 0.09364 Eigenvalues --- 0.09424 0.09425 0.09540 0.09558 0.09609 Eigenvalues --- 0.09667 0.09716 0.10121 0.14228 0.15631 Eigenvalues --- 0.15762 0.15974 0.15988 0.15991 0.15991 Eigenvalues --- 0.15991 0.15995 0.15996 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.26421 0.34617 0.34708 Eigenvalues --- 0.34757 0.34775 0.34777 0.34788 0.34794 Eigenvalues --- 0.34797 0.34802 0.34804 0.34805 0.34821 Eigenvalues --- 0.34823 0.34831 0.34835 0.34841 0.34843 Eigenvalues --- 0.34850 0.34868 0.35002 0.35045 0.35118 Eigenvalues --- 0.35706 0.35875 0.35955 0.36197 0.36228 Eigenvalues --- 0.36397 0.40164 0.45748 0.45810 0.45895 Eigenvalues --- 0.45942 0.45949 0.45975 0.46010 0.46435 Eigenvalues --- 0.53338 0.53346 0.53357 0.53372 0.53393 Eigenvalues --- 0.53399 0.53409 0.53414 0.53419 0.53427 Eigenvalues --- 0.53444 0.53454 0.644051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.66413978D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.01697395 RMS(Int)= 0.00026543 Iteration 2 RMS(Cart)= 0.00030647 RMS(Int)= 0.00014190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00087 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00174 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00170 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01807 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03457 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02906 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00528 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00716 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00708 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01516 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02951 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01150 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01159 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00965 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01192 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01682 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 0.00117 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00419 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00563 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.04003 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01429 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00455 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.03070 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02876 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.02068 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02251 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00711 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00107 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00176 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 -0.00514 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.03504 0.00000 0.00000 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0.00748 1.91824 A107 1.91142 -0.00094 0.00000 -0.00188 -0.00192 1.90951 A108 1.91005 -0.01093 0.00000 -0.01528 -0.01554 1.89452 A109 1.90995 -0.01106 0.00000 -0.01627 -0.01634 1.89362 A110 1.91020 -0.00665 0.00000 -0.01103 -0.01102 1.89918 A111 2.09400 -0.03610 0.00000 -0.01387 -0.01287 2.08113 D1 -0.49508 0.00649 0.00000 0.01414 0.01411 -0.48097 D2 2.58322 0.00837 0.00000 0.01414 0.01411 2.59733 D3 -2.47362 -0.00364 0.00000 -0.00465 -0.00468 -2.47830 D4 0.60468 -0.00176 0.00000 -0.00465 -0.00468 0.60000 D5 1.72258 -0.00421 0.00000 -0.00606 -0.00601 1.71658 D6 -1.48231 -0.00233 0.00000 -0.00606 -0.00601 -1.48831 D7 0.02989 -0.00001 0.00000 0.00332 0.00332 0.03321 D8 3.10628 0.00412 0.00000 0.00332 0.00332 3.10960 D9 -0.54960 0.00025 0.00000 0.00266 0.00265 -0.54695 D10 2.56217 0.00033 0.00000 -0.00061 -0.00061 2.56156 D11 -1.62238 0.00013 0.00000 -0.00327 -0.00326 -1.62565 D12 0.49431 -0.00259 0.00000 -0.00327 -0.00326 0.49105 D13 -3.11250 -0.00195 0.00000 0.00134 0.00135 -3.11114 D14 -1.04816 -0.00268 0.00000 -0.00269 -0.00268 -1.05084 D15 -1.00077 -0.00112 0.00000 -0.00284 -0.00283 -1.00360 D16 1.06356 -0.00185 0.00000 -0.00687 -0.00686 1.05670 D17 3.11864 0.00276 0.00000 -0.00418 -0.00418 3.11446 D18 1.07149 0.00383 0.00000 0.00134 0.00135 1.07285 D19 3.13583 0.00310 0.00000 -0.00269 -0.00268 3.13315 D20 -2.12035 0.00171 0.00000 0.00162 0.00162 -2.11872 D21 1.01807 0.00541 0.00000 0.00162 0.00162 1.01969 D22 2.55338 0.00006 0.00000 -0.00203 -0.00205 2.55133 D23 -0.63982 0.00001 0.00000 -0.00203 -0.00205 -0.64186 D24 0.47100 0.00146 0.00000 0.00375 0.00372 0.47472 D25 -2.72220 0.00141 0.00000 0.00375 0.00372 -2.71848 D26 -0.01922 0.00197 0.00000 0.00042 0.00048 -0.01874 D27 -3.12314 0.00077 0.00000 0.00042 0.00048 -3.12266 D28 0.02020 0.00129 0.00000 0.00188 0.00202 0.02222 D29 3.11454 0.00142 0.00000 0.00188 0.00202 3.11656 D30 -3.14018 -0.00773 0.00000 0.00077 0.00090 -3.13928 D31 -0.01776 -0.00082 0.00000 0.00038 0.00045 -0.01731 D32 3.12249 0.00302 0.00000 -0.00039 -0.00045 3.12204 D33 3.14079 0.00212 0.00000 -0.00076 -0.00089 3.13990 D34 0.21332 -0.01194 0.00000 -0.00076 -0.00089 0.21243 D35 -3.11388 -0.00409 0.00000 -0.00223 -0.00235 -3.11623 D36 -0.08977 0.00265 0.00000 -0.00223 -0.00235 -0.09212 D37 -1.17372 -0.02900 0.00000 -0.02641 -0.02601 -1.19973 D38 2.17680 -0.04100 0.00000 -0.02641 -0.02601 2.15079 D39 0.01991 -0.00072 0.00000 0.00098 0.00099 0.02090 D40 -3.12494 0.00313 0.00000 0.00098 0.00099 -3.12396 D41 -0.15840 0.00163 0.00000 0.00525 0.00523 -0.15317 D42 1.94801 -0.00155 0.00000 -0.00469 -0.00468 1.94333 D43 2.98515 0.00223 0.00000 0.00427 0.00426 2.98940 D44 -1.19163 -0.00095 0.00000 -0.00567 -0.00565 -1.19728 D45 0.86898 -0.00080 0.00000 -0.00098 -0.00098 0.86801 D46 -2.33430 0.00272 0.00000 0.00425 0.00426 -2.33004 D47 0.81620 0.00547 0.00000 0.00425 0.00426 0.82046 D48 1.88485 -0.00133 0.00000 0.00109 0.00108 1.88593 D49 -1.24783 0.00142 0.00000 0.00109 0.00108 -1.24676 D50 -0.05861 -0.00034 0.00000 0.00476 0.00479 -0.05382 D51 3.09219 0.00238 0.00000 0.00476 0.00479 3.09698 D52 -0.31768 0.00487 0.00000 0.00285 0.00282 -0.31486 D53 2.80317 0.00010 0.00000 -0.00156 -0.00156 2.80161 D54 -1.28935 -0.00228 0.00000 -0.00442 -0.00438 -1.29373 D55 0.74645 -0.00476 0.00000 -0.00442 -0.00438 0.74207 D56 1.04448 0.00502 0.00000 0.00479 0.00477 1.04925 D57 3.10237 0.00313 0.00000 0.00058 0.00057 3.10294 D58 -3.04290 -0.00071 0.00000 -0.00237 -0.00237 -3.04527 D59 -0.98501 -0.00260 0.00000 -0.00658 -0.00657 -0.99158 D60 1.13400 0.00200 0.00000 -0.00716 -0.00714 1.12686 D61 -0.88582 0.00234 0.00000 0.00479 0.00477 -0.88105 D62 1.17206 0.00045 0.00000 0.00058 0.00057 1.17263 D63 -2.79026 0.00489 0.00000 0.00534 0.00534 -2.78492 D64 0.28913 0.00356 0.00000 0.00534 0.00534 0.29448 D65 2.46751 0.00096 0.00000 0.00147 0.00148 2.46899 D66 -0.72786 0.00173 0.00000 0.00147 0.00148 -0.72638 D67 0.41415 0.00053 0.00000 0.00152 0.00155 0.41570 D68 -2.78122 0.00131 0.00000 0.00152 0.00155 -2.77967 D69 -0.04886 0.00052 0.00000 0.00007 0.00004 -0.04882 D70 3.13255 -0.00113 0.00000 0.00007 0.00004 3.13259 D71 0.03605 -0.00028 0.00000 0.00035 0.00025 0.03630 D72 3.12860 0.00067 0.00000 0.00035 0.00025 3.12885 D73 3.09927 0.00434 0.00000 0.00041 0.00027 3.09954 D74 -0.03322 0.00026 0.00000 0.00031 0.00020 -0.03302 D75 -3.13138 -0.00078 0.00000 -0.00010 -0.00007 -3.13146 D76 -3.09980 -0.00091 0.00000 -0.00034 -0.00019 -3.10000 D77 -0.14703 0.00446 0.00000 -0.00034 -0.00019 -0.14722 D78 -3.12781 0.00117 0.00000 -0.00053 -0.00043 -3.12825 D79 0.17501 -0.00169 0.00000 -0.00053 -0.00043 0.17458 D80 -0.05103 0.02464 0.00000 0.02251 0.02205 -0.02898 D81 2.88515 0.02863 0.00000 0.02251 0.02205 2.90720 D82 0.04696 0.00177 0.00000 -0.00159 -0.00159 0.04537 D83 3.12459 -0.00008 0.00000 -0.00159 -0.00159 3.12300 D84 -0.50795 -0.00125 0.00000 -0.00058 -0.00057 -0.50853 D85 1.55802 0.00034 0.00000 0.00242 0.00241 1.56043 D86 -2.55788 -0.00355 0.00000 -0.00487 -0.00487 -2.56275 D87 2.60941 0.00151 0.00000 0.00097 0.00098 2.61039 D88 -1.60780 0.00311 0.00000 0.00396 0.00396 -1.60384 D89 0.55948 -0.00078 0.00000 -0.00332 -0.00332 0.55616 D90 -0.79274 0.00222 0.00000 0.00315 0.00315 -0.78959 D91 2.35829 0.00126 0.00000 0.00315 0.00315 2.36143 D92 -2.91133 0.00012 0.00000 -0.00077 -0.00077 -2.91211 D93 0.23969 -0.00084 0.00000 -0.00077 -0.00077 0.23892 D94 1.29575 -0.00153 0.00000 -0.00384 -0.00384 1.29192 D95 -1.83641 -0.00249 0.00000 -0.00384 -0.00384 -1.84025 D96 -0.00984 -0.00026 0.00000 0.00128 0.00128 -0.00856 D97 3.14144 -0.00149 0.00000 0.00128 0.00128 -3.14046 D98 -0.03496 -0.00370 0.00000 -0.00088 -0.00088 -0.03584 D99 3.10320 -0.00147 0.00000 -0.00213 -0.00212 3.10108 D100 -1.10625 0.00002 0.00000 -0.00124 -0.00124 -1.10750 D101 1.00252 -0.00372 0.00000 -0.00124 -0.00124 1.00128 D102 0.92746 -0.00387 0.00000 0.00265 0.00266 0.93012 D103 2.98344 -0.00333 0.00000 0.00170 0.00170 2.98515 D104 3.03765 -0.00337 0.00000 -0.00510 -0.00511 3.03254 D105 -1.18955 -0.00283 0.00000 -0.00606 -0.00607 -1.19562 D106 0.93351 -0.00380 0.00000 -0.00776 -0.00777 0.92574 D107 -1.20942 0.00274 0.00000 0.00265 0.00266 -1.20677 D108 0.84656 0.00329 0.00000 0.00170 0.00170 0.84826 D109 3.09997 0.00336 0.00000 0.00862 0.00863 3.10860 D110 -0.07881 0.00797 0.00000 0.00862 0.00863 -0.07018 D111 0.71695 -0.00432 0.00000 -0.00353 -0.00354 0.71341 D112 -2.36490 -0.00237 0.00000 -0.00353 -0.00354 -2.36844 D113 -1.33785 -0.00262 0.00000 0.00172 0.00170 -1.33614 D114 1.86348 -0.00068 0.00000 0.00172 0.00170 1.86518 D115 -0.08661 0.00153 0.00000 0.00527 0.00534 -0.08127 D116 3.10980 0.00365 0.00000 0.00527 0.00534 3.11514 D117 -2.75275 -0.00461 0.00000 -0.00845 -0.00845 -2.76120 D118 0.63079 -0.00341 0.00000 -0.00845 -0.00845 0.62233 D119 2.13459 0.02127 0.00000 0.00421 0.00431 2.13890 D120 -1.36313 0.02103 0.00000 0.00421 0.00431 -1.35883 D121 -2.99987 -0.00245 0.00000 -0.00420 -0.00420 -3.00407 D122 -0.25388 0.00424 0.00000 0.00653 0.00650 -0.24738 D123 2.74205 0.00847 0.00000 0.01073 0.01070 2.75276 D124 -3.10945 -0.00361 0.00000 -0.00573 -0.00570 -3.11515 D125 3.00051 0.00120 0.00000 0.00478 0.00477 3.00528 D126 -0.11469 0.00100 0.00000 -0.00095 -0.00093 -0.11561 D127 -0.00440 -0.00164 0.00000 0.00017 0.00017 -0.00423 D128 3.09871 0.00329 0.00000 0.00017 0.00017 3.09888 D129 0.29817 0.00150 0.00000 0.00371 0.00365 0.30182 D130 2.39326 -0.00134 0.00000 -0.00156 -0.00154 2.39172 D131 -1.76114 -0.00147 0.00000 -0.00176 -0.00172 -1.76286 D132 -2.87797 0.00240 0.00000 0.00352 0.00346 -2.87451 D133 -0.78288 -0.00044 0.00000 -0.00175 -0.00173 -0.78461 D134 1.34591 -0.00057 0.00000 -0.00195 -0.00191 1.34400 D135 -3.14112 -0.00001 0.00000 -0.00063 -0.00063 3.14144 D136 -0.00005 0.00067 0.00000 -0.00063 -0.00063 -0.00068 D137 3.14012 -0.00049 0.00000 -0.00051 -0.00051 3.13961 D138 3.14074 0.00099 0.00000 0.00063 0.00063 3.14137 D139 -0.00128 0.00058 0.00000 0.00012 0.00011 -0.00117 D140 -3.14111 0.00233 0.00000 -0.00047 -0.00047 -3.14159 D141 -3.14039 -0.00223 0.00000 0.00050 0.00051 -3.13988 D142 0.00091 0.00274 0.00000 0.00003 0.00004 0.00094 D143 -0.00028 0.00662 0.00000 0.00047 0.00048 0.00020 D144 -3.14138 -0.00093 0.00000 0.00047 0.00048 -3.14090 D145 3.14157 0.00260 0.00000 -0.00001 -0.00001 3.14157 D146 -0.00089 -0.02818 0.00000 -0.00001 -0.00001 -0.00090 D147 -3.14079 0.01252 0.00000 -0.00034 -0.00034 -3.14113 D148 -3.14112 -0.01217 0.00000 0.00000 0.00001 -3.14112 D149 0.00043 -0.01355 0.00000 -0.00033 -0.00033 0.00010 D150 3.14101 -0.00136 0.00000 -0.00051 -0.00051 3.14050 D151 3.14106 -0.00067 0.00000 0.00034 0.00034 3.14139 D152 -0.00054 0.00001 0.00000 -0.00018 -0.00017 -0.00071 D153 0.00030 -0.00030 0.00000 0.00051 0.00051 0.00081 D154 3.14147 -0.00027 0.00000 0.00051 0.00051 -3.14120 D155 -1.04717 0.00628 0.00000 -0.00583 -0.00611 -1.05327 D156 1.04714 0.01218 0.00000 0.00454 0.00469 1.05183 D157 3.14155 0.01338 0.00000 0.00664 0.00676 -3.13488 D158 2.90023 -0.01321 0.00000 -0.00583 -0.00611 2.89413 D159 -1.28865 -0.00731 0.00000 0.00454 0.00469 -1.28396 D160 0.80576 -0.00612 0.00000 0.00664 0.00676 0.81252 D161 -1.04747 0.00943 0.00000 -0.00403 -0.00410 -1.05157 D162 1.04677 0.01415 0.00000 0.00448 0.00458 1.05135 D163 3.14120 0.00860 0.00000 -0.00551 -0.00554 3.13566 D164 1.29062 -0.01358 0.00000 -0.00403 -0.00410 1.28652 D165 -2.89833 -0.00886 0.00000 0.00448 0.00458 -2.89375 D166 -0.80390 -0.01440 0.00000 -0.00551 -0.00554 -0.80944 D167 -0.00025 0.01352 0.00000 0.01632 0.01508 0.01483 D168 2.08596 -0.02664 0.00000 0.01632 0.01508 2.10104 D169 -2.08558 0.03700 0.00000 0.01632 0.01508 -2.07050 Item Value Threshold Converged? Maximum Force 0.165470 0.000450 NO RMS Force 0.025153 0.000300 NO Maximum Displacement 0.139517 0.001800 NO RMS Displacement 0.017022 0.001200 NO Predicted change in Energy=-1.339298D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.953092 5.841579 -2.776708 2 6 0 1.087171 5.521807 -2.195728 3 1 0 1.484321 4.945465 -1.358580 4 1 0 0.515838 6.359140 -1.792710 5 6 0 0.243387 4.583771 -3.056369 6 8 0 0.258091 4.683243 -4.289712 7 7 0 -0.427615 3.632627 -2.411720 8 1 0 -0.379248 3.585353 -1.399862 9 6 0 -1.276370 2.662278 -3.098358 10 1 0 -1.711176 3.116499 -3.991894 11 6 0 -0.463112 1.431962 -3.517347 12 1 0 -1.083982 0.715454 -4.058383 13 1 0 0.309864 1.804113 -4.184850 14 6 0 0.213572 0.752457 -2.340741 15 7 0 1.434382 1.156494 -1.992466 16 1 0 1.954117 1.880385 -2.470225 17 6 0 1.874609 0.483227 -0.896943 18 1 0 2.823686 0.610136 -0.401109 19 7 0 0.894705 -0.384254 -0.533317 20 6 0 -0.150524 -0.244380 -1.408115 21 1 0 -1.090175 -0.772760 -1.382092 22 6 0 -2.407463 2.255169 -2.161055 23 8 0 -2.466031 2.709278 -1.016952 24 7 0 -3.303836 1.404767 -2.646419 25 1 0 -3.207873 1.045980 -3.585939 26 6 0 -4.447386 0.958312 -1.861972 27 1 0 -4.340950 1.297639 -0.831341 28 1 0 -5.373020 1.364353 -2.277681 29 6 0 -4.565055 -0.559062 -1.901722 30 8 0 -3.907460 -1.222109 -2.702291 31 7 0 -5.420354 -1.085116 -1.031760 32 1 0 -5.896713 -0.477008 -0.377494 33 6 0 -5.759013 -2.507026 -0.963338 34 1 0 -5.485315 -3.023020 -1.883930 35 6 0 -5.143790 -3.194537 0.259761 36 1 0 -5.514168 -2.715840 1.169597 37 1 0 -5.464734 -4.238359 0.274292 38 6 0 -3.636551 -3.133843 0.260198 39 7 0 -2.948945 -4.180938 -0.195543 40 1 0 -3.361350 -5.048252 -0.512508 41 6 0 -1.615882 -3.923994 -0.163913 42 1 0 -0.830357 -4.611218 -0.441261 43 7 0 -1.453807 -2.672497 0.329795 44 6 0 -2.686110 -2.154862 0.601160 45 1 0 -2.888877 -1.170345 0.994054 46 6 0 -7.273852 -2.414868 -0.801971 47 8 0 -7.757780 -1.565344 -0.051268 48 7 0 -8.025495 -3.219058 -1.542407 49 1 0 -7.603759 -3.896393 -2.161740 50 6 0 -9.479082 -3.158120 -1.452995 51 1 0 -9.763179 -2.832803 -0.451790 52 1 0 -9.884817 -2.435705 -2.163686 53 1 0 -9.923546 -4.142843 -1.605278 54 1 0 -5.091570 2.885081 2.358565 55 6 0 -4.359844 3.468959 1.798798 56 1 0 -4.258125 3.082583 0.782869 57 1 0 -4.701004 4.504127 1.738056 58 6 0 -3.020652 3.414957 2.525517 59 8 0 -2.964765 3.575348 3.749676 60 7 0 -1.945952 3.201100 1.773442 61 1 0 -2.044072 3.076654 0.774269 62 6 0 -0.605732 3.143275 2.340426 63 1 0 -0.643428 3.333097 3.412487 64 6 0 0.013000 1.758173 2.140424 65 1 0 -0.044453 1.506670 1.081676 66 1 0 1.065999 1.776147 2.424798 67 6 0 -0.686602 0.685440 2.938448 68 7 0 -0.509463 -0.581906 2.577887 69 6 0 -1.252832 -1.411810 3.360320 70 1 0 -1.040095 -2.442253 3.495002 71 7 0 -1.921707 -0.641806 4.243636 72 1 0 -2.464771 -0.984876 5.021912 73 6 0 -1.593354 0.664392 4.017019 74 1 0 -1.953382 1.509736 4.581370 75 6 0 0.303580 4.171253 1.702871 76 8 0 0.532158 4.136151 0.483560 77 7 0 0.785315 5.108827 2.513452 78 1 0 0.533686 5.105206 3.491827 79 6 0 1.709841 6.129499 2.040668 80 1 0 1.682189 6.188018 0.953002 81 1 0 1.441021 7.107336 2.443478 82 1 0 2.710490 5.823789 2.353493 83 30 0 0.137106 -1.708185 0.930095 84 6 0 4.042559 -2.124889 0.371192 85 6 0 3.530778 -2.714259 -0.801771 86 6 0 4.331661 -2.737535 -1.939504 87 6 0 5.618248 -2.183873 -1.913184 88 6 0 6.196799 -1.576658 -0.774343 89 6 0 7.512613 -1.005092 -0.728243 90 6 0 7.962041 -0.431887 0.476258 91 6 0 7.161912 -0.402990 1.630539 92 6 0 5.873922 -0.966581 1.574479 93 6 0 5.368443 -1.556574 0.392920 94 7 0 8.390284 -1.030594 -1.980757 95 6 0 8.766267 -2.161840 -2.200636 96 6 0 7.891160 -0.198136 -2.895075 97 16 0 3.093692 -2.073042 1.796211 98 8 0 2.886076 -0.646774 2.194461 99 8 0 3.803549 -2.815909 2.884236 100 7 0 1.769804 -2.716972 1.533762 101 1 0 1.597958 -3.068473 0.700217 102 1 0 6.942077 -0.462822 -3.167016 103 1 0 7.869490 0.751916 -2.524728 104 1 0 8.482647 -0.213811 -3.726907 105 1 0 9.315255 -2.516998 -1.416142 106 1 0 7.990033 -2.812767 -2.358009 107 1 0 9.357611 -2.175837 -3.034003 108 1 0 5.292979 -0.948393 2.407243 109 1 0 7.506421 0.016605 2.490193 110 1 0 8.894998 -0.027297 0.506923 111 1 0 6.165266 -2.224486 -2.767823 112 1 0 3.983373 -3.159452 -2.797026 113 1 0 2.597408 -3.115304 -0.819642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480945 0.0253711 0.0225172 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11424.8165087564 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.10312672 A.U. after 11 cycles Convg = 0.4990D-08 -V/T = 2.0055 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006980410 -0.002575221 -0.006918918 2 6 0.017407507 0.001684929 0.008037389 3 1 -0.005499563 -0.001754154 0.004087153 4 1 -0.001935616 0.000595415 -0.002845155 5 6 -0.017318059 0.037155227 -0.033240419 6 8 0.002833239 -0.008725292 0.006528657 7 7 0.017319520 -0.028628765 0.012152316 8 1 -0.003411230 -0.002388030 0.002760513 9 6 -0.009178672 0.002639314 0.007886366 10 1 -0.002305885 0.004400488 -0.002178821 11 6 0.010682574 0.001706213 0.011762546 12 1 0.002098380 0.000653363 -0.002149673 13 1 0.003344996 0.002390103 -0.006576170 14 6 0.009869206 -0.046199570 -0.014364252 15 7 0.000916460 0.035466806 0.026534304 16 1 -0.000698445 0.001332203 0.000076110 17 6 0.011096039 -0.033093788 0.003718030 18 1 -0.000253556 -0.000683719 0.000880352 19 7 0.000995783 -0.000028963 0.005779962 20 6 -0.025831538 0.030399573 -0.039703436 21 1 0.003455200 0.000584512 0.002882815 22 6 -0.018745547 0.016549217 0.009027141 23 8 0.000315082 -0.004258360 0.004898174 24 7 0.006930134 -0.023361334 -0.002597464 25 1 0.002071794 -0.002749288 0.000580211 26 6 0.004377405 0.001683674 -0.005630056 27 1 -0.003846788 0.003179062 -0.002212596 28 1 -0.005454024 -0.001615234 -0.000521537 29 6 0.009555988 0.025021694 -0.013862096 30 8 0.003858136 0.001237452 -0.002191554 31 7 0.007156881 0.001206879 0.013848032 32 1 0.001775936 -0.009116166 -0.000116494 33 6 -0.020285291 -0.009029368 -0.002842696 34 1 -0.003523276 0.006194650 -0.002516491 35 6 -0.005063538 0.015259028 0.006749368 36 1 -0.000850172 -0.003820756 -0.000862684 37 1 0.001744867 -0.002455111 0.002529941 38 6 -0.041520445 -0.009858801 0.003438324 39 7 0.035794004 0.027303277 -0.000526627 40 1 0.001742251 0.000545452 -0.000133874 41 6 -0.025663264 -0.000213403 0.004921538 42 1 -0.000649343 -0.001185643 -0.000552605 43 7 0.021465689 0.004507808 -0.001872124 44 6 0.020679173 -0.038598978 -0.010196630 45 1 0.001530461 0.005542629 0.001247292 46 6 -0.013101035 -0.005277694 0.005623758 47 8 0.001320575 0.003449446 0.006246806 48 7 0.016455471 -0.016250183 -0.006910686 49 1 -0.000348380 0.000696975 -0.001141434 50 6 -0.001143081 -0.006352784 0.003328337 51 1 -0.001406590 0.002801871 0.000671236 52 1 0.000860920 -0.001312329 -0.003070100 53 1 0.002778923 0.002491782 -0.004222757 54 1 -0.001378305 -0.001160009 0.000754654 55 6 0.006414589 0.008095079 -0.002251945 56 1 -0.000545469 -0.002696482 -0.002809941 57 1 -0.002212548 -0.001161475 0.001056712 58 6 -0.021301722 -0.027695698 0.018139063 59 8 0.002019596 0.000179904 0.000716097 60 7 0.009617106 0.024300371 -0.002338833 61 1 0.000607917 0.002464115 -0.004439361 62 6 0.006642495 0.000986311 0.006367992 63 1 -0.004567781 -0.009205078 -0.001349462 64 6 -0.004723440 -0.010685596 0.008382059 65 1 0.002298118 0.002249790 -0.000587747 66 1 0.002865752 0.003930736 0.000650328 67 6 -0.021543404 -0.021013827 0.008630982 68 7 0.071028303 -0.021667876 -0.005590445 69 6 -0.029951705 0.029571798 -0.006531197 70 1 0.015064122 -0.008799559 0.000081621 71 7 -0.000130357 0.005332684 0.003817506 72 1 -0.001675840 -0.001844251 0.001528640 73 6 -0.016198428 0.024504882 -0.013551280 74 1 -0.000081664 -0.008061147 0.000757538 75 6 0.004353305 -0.009807274 -0.021222702 76 8 0.003829547 -0.000750055 0.004714412 77 7 -0.011838922 0.007426236 0.000857195 78 1 0.000520207 -0.000298158 0.000124032 79 6 0.001955866 0.002252957 0.003768821 80 1 0.002435651 -0.003089370 0.000554901 81 1 -0.000529124 0.001194496 0.003520876 82 1 -0.006043326 0.006998116 -0.000894338 83 30 -0.033422841 0.033620189 0.023758571 84 6 0.022903345 0.019694740 -0.043325481 85 6 -0.025249787 0.063954884 0.031371244 86 6 -0.029622758 0.042956409 0.041287502 87 6 -0.009510052 -0.044606335 0.023099968 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0.021360944 0.030961454 -0.040414965 112 1 0.029927021 -0.017238211 -0.046358014 113 1 0.011330789 -0.054377576 -0.008092734 ------------------------------------------------------------------- Cartesian Forces: Max 0.280026141 RMS 0.030340878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.331480414 RMS 0.026073791 Search for a local minimum. Step number 2 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.53D-01 RLast= 3.74D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.804 Quartic linear search produced a step of 1.41465. Iteration 1 RMS(Cart)= 0.02409900 RMS(Int)= 0.00060749 Iteration 2 RMS(Cart)= 0.00059739 RMS(Int)= 0.00043582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00071 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00183 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00203 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01794 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03443 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02871 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00504 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00697 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00718 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01524 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02940 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01168 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01141 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00932 0.00000 0.00000 0.00000 -2.61538 Z9 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0.82243 D161 -1.05157 0.00867 -0.00580 0.00000 -0.00604 -1.05760 D162 1.05135 0.01251 0.00648 0.00000 0.00679 1.05814 D163 3.13566 0.00827 -0.00783 0.00000 -0.00790 3.12776 D164 1.28652 -0.01244 -0.00580 0.00000 -0.00604 1.28048 D165 -2.89375 -0.00860 0.00648 0.00000 0.00679 -2.88696 D166 -0.80944 -0.01284 -0.00783 0.00000 -0.00790 -0.81734 D167 0.01483 0.01325 0.02133 0.00000 0.01758 0.03241 D168 2.10104 -0.02709 0.02133 0.00000 0.01758 2.11861 D169 -2.07050 0.03692 0.02133 0.00000 0.01758 -2.05292 Item Value Threshold Converged? Maximum Force 0.079719 0.000450 NO RMS Force 0.013264 0.000300 NO Maximum Displacement 0.206533 0.001800 NO RMS Displacement 0.024200 0.001200 NO Predicted change in Energy=-4.897227D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.939759 5.851990 -2.792821 2 6 0 1.086907 5.520907 -2.198015 3 1 0 1.492361 4.969620 -1.345531 4 1 0 0.505829 6.359187 -1.808062 5 6 0 0.243439 4.582286 -3.058329 6 8 0 0.258416 4.681072 -4.291723 7 7 0 -0.427592 3.631417 -2.413306 8 1 0 -0.382518 3.587107 -1.397224 9 6 0 -1.276066 2.660578 -3.099599 10 1 0 -1.706341 3.118189 -3.996529 11 6 0 -0.462557 1.430132 -3.517715 12 1 0 -1.082130 0.711322 -4.061507 13 1 0 0.314099 1.800057 -4.192755 14 6 0 0.213940 0.751367 -2.340574 15 7 0 1.434618 1.155751 -1.992242 16 1 0 1.956334 1.880702 -2.469199 17 6 0 1.874677 0.483150 -0.896242 18 1 0 2.822352 0.609781 -0.397845 19 7 0 0.894798 -0.384252 -0.532360 20 6 0 -0.150247 -0.244997 -1.407477 21 1 0 -1.085536 -0.781421 -1.374177 22 6 0 -2.407325 2.253849 -2.162331 23 8 0 -2.466215 2.708587 -1.018495 24 7 0 -3.303479 1.403064 -2.647429 25 1 0 -3.213657 1.038167 -3.585623 26 6 0 -4.447154 0.956902 -1.862998 27 1 0 -4.334271 1.308454 -0.837102 28 1 0 -5.374880 1.370740 -2.278472 29 6 0 -4.564624 -0.560509 -1.901929 30 8 0 -3.906760 -1.223918 -2.701977 31 7 0 -5.420058 -1.086185 -1.031873 32 1 0 -5.910896 -0.490956 -0.373546 33 6 0 -5.758555 -2.508100 -0.962737 34 1 0 -5.477467 -3.017330 -1.885723 35 6 0 -5.143528 -3.194852 0.260887 36 1 0 -5.523880 -2.714959 1.167786 37 1 0 -5.463023 -4.242945 0.278356 38 6 0 -3.636297 -3.133968 0.261638 39 7 0 -2.948453 -4.181230 -0.193361 40 1 0 -3.357803 -5.051146 -0.511022 41 6 0 -1.615430 -3.924102 -0.161565 42 1 0 -0.832210 -4.611822 -0.438315 43 7 0 -1.453626 -2.672309 0.331484 44 6 0 -2.686058 -2.154678 0.602275 45 1 0 -2.873052 -1.168436 0.994512 46 6 0 -7.273442 -2.416042 -0.801772 47 8 0 -7.757651 -1.566161 -0.051654 48 7 0 -8.024813 -3.220739 -1.541934 49 1 0 -7.602254 -3.897164 -2.162348 50 6 0 -9.478428 -3.159933 -1.452892 51 1 0 -9.756979 -2.834286 -0.449397 52 1 0 -9.889718 -2.439718 -2.166665 53 1 0 -9.910709 -4.149938 -1.613476 54 1 0 -5.092378 2.888434 2.361311 55 6 0 -4.360774 3.469598 1.796394 56 1 0 -4.276843 3.086236 0.775406 57 1 0 -4.701280 4.507571 1.742173 58 6 0 -3.021744 3.416170 2.523453 59 8 0 -2.966160 3.577249 3.747535 60 7 0 -1.946843 3.202029 1.771745 61 1 0 -2.038997 3.077525 0.768793 62 6 0 -0.606747 3.144688 2.339071 63 1 0 -0.658644 3.338175 3.411888 64 6 0 0.012206 1.759553 2.139984 65 1 0 -0.039951 1.505447 1.079596 66 1 0 1.069646 1.772802 2.427130 67 6 0 -0.687446 0.687176 2.938444 68 7 0 -0.510065 -0.580348 2.578629 69 6 0 -1.253511 -1.409909 3.361352 70 1 0 -1.050063 -2.460885 3.495787 71 7 0 -1.922687 -0.639498 4.244085 72 1 0 -2.472220 -0.979333 5.022652 73 6 0 -1.594445 0.666615 4.016816 74 1 0 -1.970582 1.503348 4.587804 75 6 0 0.302584 4.172426 1.701154 76 8 0 0.531448 4.136673 0.481916 77 7 0 0.784013 5.110511 2.511325 78 1 0 0.531795 5.106550 3.489602 79 6 0 1.708521 6.131036 2.038185 80 1 0 1.662147 6.176213 0.951226 81 1 0 1.432464 7.107348 2.442502 82 1 0 2.727673 5.862044 2.335389 83 30 0 0.137026 -1.707463 0.931614 84 6 0 4.042661 -2.123988 0.373846 85 6 0 3.531225 -2.714075 -0.798907 86 6 0 4.332374 -2.737883 -1.936442 87 6 0 5.618886 -2.184046 -1.910132 88 6 0 6.197097 -1.576123 -0.771496 89 6 0 7.512829 -1.004367 -0.725410 90 6 0 7.961905 -0.430434 0.478876 91 6 0 7.161506 -0.400996 1.632956 92 6 0 5.873600 -0.964779 1.576912 93 6 0 5.368468 -1.555494 0.395564 94 7 0 8.390792 -1.030456 -1.977707 95 6 0 8.766968 -2.161777 -2.196869 96 6 0 7.891775 -0.198570 -2.892604 97 16 0 3.093457 -2.071466 1.798617 98 8 0 2.885571 -0.645003 2.196024 99 8 0 3.803157 -2.813637 2.887219 100 7 0 1.769711 -2.715709 1.536220 101 1 0 1.601564 -3.110157 0.624732 102 1 0 6.875405 -0.442565 -3.223820 103 1 0 7.870490 0.821848 -2.509254 104 1 0 8.531304 -0.211740 -3.778216 105 1 0 9.366369 -2.562594 -1.374057 106 1 0 7.988695 -2.921661 -2.383452 107 1 0 9.410412 -2.184754 -3.083314 108 1 0 5.258701 -0.943703 2.464747 109 1 0 7.527205 0.045910 2.549526 110 1 0 8.957611 -0.000826 0.504243 111 1 0 6.193871 -2.232621 -2.822801 112 1 0 3.965461 -3.187713 -2.851788 113 1 0 2.538845 -3.142814 -0.821737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480715 0.0253643 0.0225118 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11417.9878824782 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.17082336 A.U. after 11 cycles Convg = 0.6710D-08 -V/T = 2.0058 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006246872 -0.002465638 -0.005440253 2 6 0.013946478 0.001979244 0.006923095 3 1 -0.004140938 -0.002322553 0.001543092 4 1 -0.001698840 0.000771510 -0.002735785 5 6 -0.015669842 0.036942604 -0.031071360 6 8 0.002367910 -0.008551749 0.006647815 7 7 0.016719956 -0.028969137 0.015458901 8 1 -0.002709623 -0.001845165 -0.000521098 9 6 -0.009591289 0.003127341 0.006148452 10 1 -0.001679920 0.003993503 -0.000636188 11 6 0.011896042 0.004289217 0.008670553 12 1 0.001064084 0.001128951 -0.001263015 13 1 0.002905769 -0.001016038 -0.003927686 14 6 0.009876390 -0.046383332 -0.014813413 15 7 0.000386857 0.036583673 0.026293983 16 1 -0.000183732 0.000211173 0.000444518 17 6 0.011220523 -0.033475239 0.003973637 18 1 -0.000375947 -0.000488373 0.000674618 19 7 0.000551015 0.000416851 0.005515204 20 6 -0.025109842 0.030123570 -0.038513721 21 1 0.002821227 0.000877391 0.001816357 22 6 -0.018283787 0.016652824 0.008027273 23 8 0.000262431 -0.004340691 0.004916508 24 7 0.007866873 -0.024283578 -0.003392859 25 1 0.001523850 -0.001538635 0.000764968 26 6 0.001401145 0.001129104 -0.007047908 27 1 -0.002798384 0.002065590 -0.001528112 28 1 -0.003450840 -0.000030216 0.001089976 29 6 0.007733000 0.024223962 -0.013073409 30 8 0.003804488 0.001200177 -0.002101047 31 7 0.006950015 -0.001208541 0.015915320 32 1 0.001507970 -0.006619868 -0.001734605 33 6 -0.019096967 -0.007546548 -0.004265111 34 1 -0.003185552 0.005027110 -0.001933434 35 6 -0.003750876 0.013209047 0.007387705 36 1 -0.000005053 -0.002603717 -0.000912274 37 1 -0.000239978 -0.001347850 0.001808628 38 6 -0.042581216 -0.010495011 0.003810936 39 7 0.036721417 0.027085771 -0.000677150 40 1 0.000591425 0.000757615 0.000069961 41 6 -0.026635781 -0.000801619 0.004940411 42 1 0.000178527 -0.000449589 -0.000520400 43 7 0.022236321 0.004303726 -0.002020039 44 6 0.021636457 -0.036804696 -0.010082341 45 1 0.000485658 0.003936991 0.001105019 46 6 -0.012109521 -0.005068303 0.004811410 47 8 0.001035500 0.003452364 0.006437750 48 7 0.015835288 -0.015268884 -0.007339640 49 1 -0.000671175 0.000610702 -0.000981356 50 6 -0.000233063 -0.006083355 0.002225181 51 1 -0.000703036 0.001844948 -0.000125857 52 1 0.001495223 -0.000703059 -0.001469944 53 1 0.001207357 0.001679510 -0.003438320 54 1 -0.001460890 -0.000629130 0.000424897 55 6 0.004781105 0.006125273 -0.002842924 56 1 -0.000975893 -0.001489331 -0.000945790 57 1 -0.000997060 -0.001133676 0.001313206 58 6 -0.020107127 -0.027239830 0.016685461 59 8 0.001920475 -0.000042028 0.000501529 60 7 0.011125981 0.025207739 -0.005571796 61 1 -0.000572671 0.001396219 -0.001973598 62 6 0.005480430 -0.000254223 0.007397879 63 1 -0.003399224 -0.007588581 -0.002084368 64 6 -0.003409430 -0.007785010 0.009388728 65 1 0.001423458 0.001867996 0.000451945 66 1 0.001833481 0.001255742 -0.000711308 67 6 -0.022489760 -0.021096152 0.008676821 68 7 0.071665247 -0.021949753 -0.005129518 69 6 -0.017546176 0.027414291 -0.001728878 70 1 0.001988505 -0.006772579 -0.004737401 71 7 0.000557793 0.003900019 0.004931531 72 1 -0.001307721 -0.000104560 -0.000149373 73 6 -0.017424428 0.022531284 -0.012264858 74 1 0.001024239 -0.006033482 -0.000577292 75 6 0.004527225 -0.009674551 -0.020965389 76 8 0.003883639 -0.000830814 0.004755643 77 7 -0.011320879 0.010578374 0.003793649 78 1 0.000727109 -0.000327324 0.000169945 79 6 -0.000228475 0.002222887 0.002397832 80 1 0.001037571 -0.001590691 -0.000114726 81 1 -0.000230632 0.001044047 0.002197799 82 1 -0.003723139 0.002512583 -0.000279921 83 30 -0.031344076 0.034957430 0.024094364 84 6 0.023249868 0.018056548 -0.043628314 85 6 -0.015121945 0.013255395 0.023751744 86 6 -0.001390960 0.025316925 -0.002531115 87 6 0.010228270 -0.013549369 -0.015423850 88 6 0.001860443 -0.007507400 -0.001218098 89 6 -0.009059185 0.014244088 0.003035899 90 6 0.013561688 0.005073595 -0.023760914 91 6 0.011012400 -0.029871634 -0.012814783 92 6 -0.011552995 0.024669718 0.013836229 93 6 -0.005618446 -0.003001290 0.011330069 94 7 -0.262134893 -0.054371474 0.110263814 95 6 0.280183282 0.037109394 0.009617126 96 6 -0.045068736 -0.000219688 -0.080803092 97 16 -0.047426937 0.071087125 0.104922518 98 8 -0.000418171 0.001961856 -0.016822970 99 8 0.001919719 0.001179774 -0.022906808 100 7 0.020740672 -0.129936161 -0.052248499 101 1 0.028165431 0.016387825 0.006896420 102 1 -0.002809112 -0.003683676 -0.009828852 103 1 -0.005884788 0.000737118 -0.003638789 104 1 -0.000846074 0.003516452 -0.005921249 105 1 0.008939688 0.003257399 0.004802889 106 1 0.013975480 -0.004857070 -0.002395497 107 1 0.008320489 0.005863301 -0.003073139 108 1 -0.000083801 0.001258852 0.000863593 109 1 -0.000248171 0.000065948 0.000789713 110 1 0.000552798 0.001943140 -0.001322077 111 1 0.001421317 -0.002448233 -0.000699766 112 1 0.000957676 0.000447644 -0.001306039 113 1 0.002059200 0.000628642 -0.002725198 ------------------------------------------------------------------- Cartesian Forces: Max 0.280183282 RMS 0.027797978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.311234824 RMS 0.022907143 Search for a local minimum. Step number 3 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.00405 0.00440 0.00930 0.00951 0.01587 Eigenvalues --- 0.01601 0.01611 0.01651 0.01809 0.01840 Eigenvalues --- 0.01856 0.01918 0.01937 0.01946 0.01982 Eigenvalues --- 0.02003 0.02003 0.02013 0.02049 0.02069 Eigenvalues --- 0.02085 0.02144 0.02238 0.02270 0.02286 Eigenvalues --- 0.02423 0.02426 0.02508 0.02572 0.02839 Eigenvalues --- 0.04176 0.04219 0.04677 0.04788 0.04921 Eigenvalues --- 0.05542 0.05691 0.05911 0.05941 0.05949 Eigenvalues --- 0.06133 0.06925 0.07116 0.07140 0.07290 Eigenvalues --- 0.07430 0.07505 0.07523 0.07683 0.07730 Eigenvalues --- 0.07946 0.08439 0.08573 0.08581 0.09124 Eigenvalues --- 0.09136 0.09343 0.09404 0.09569 0.09629 Eigenvalues --- 0.09677 0.09739 0.10133 0.14402 0.15529 Eigenvalues --- 0.15795 0.15934 0.15974 0.15986 0.15991 Eigenvalues --- 0.15991 0.15993 0.15995 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16167 0.26608 0.34617 0.34708 Eigenvalues --- 0.34757 0.34775 0.34777 0.34788 0.34795 Eigenvalues --- 0.34797 0.34802 0.34803 0.34804 0.34821 Eigenvalues --- 0.34824 0.34831 0.34835 0.34841 0.34844 Eigenvalues --- 0.34851 0.34869 0.35002 0.35046 0.35119 Eigenvalues --- 0.35708 0.35875 0.35955 0.36197 0.36228 Eigenvalues --- 0.36398 0.40201 0.43665 0.45750 0.45812 Eigenvalues --- 0.45895 0.45942 0.45949 0.45975 0.46010 Eigenvalues --- 0.46437 0.53341 0.53354 0.53364 0.53380 Eigenvalues --- 0.53400 0.53404 0.53417 0.53422 0.53438 Eigenvalues --- 0.53448 0.53720 0.627721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.05313865D-02. Quartic linear search produced a step of 0.17763. Iteration 1 RMS(Cart)= 0.02263665 RMS(Int)= 0.00202742 Iteration 2 RMS(Cart)= 0.00156432 RMS(Int)= 0.00048799 Iteration 3 RMS(Cart)= 0.00001273 RMS(Int)= 0.00048708 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00050 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00192 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00248 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01775 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03421 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02824 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00469 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00671 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00733 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01536 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02920 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01183 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01118 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00893 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01183 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01583 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 0.00094 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00465 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00838 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03865 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01562 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00447 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.03014 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02873 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01314 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02507 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00830 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00332 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00320 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 -0.00258 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02495 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02122 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03386 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01456 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01562 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00502 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 0.00037 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00481 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00278 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00700 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02715 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00347 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00401 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00566 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00802 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00436 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02104 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01319 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00386 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00154 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00164 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00776 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01299 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01424 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01912 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00486 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00450 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00847 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.00827 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00879 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03754 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01276 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00515 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03017 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.03056 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00009 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01931 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00383 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00008 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02047 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00478 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00242 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01765 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03193 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00445 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00892 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00472 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00262 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00186 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00303 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00804 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01007 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01400 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.01086 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00472 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00420 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 -0.00229 0.00000 0.00000 0.00000 22.02287 X55 -24.14125 -0.00048 0.00000 0.00000 0.00000 -24.14125 Y55 -9.01399 0.00230 0.00000 0.00000 0.00000 -9.01399 Z55 27.31221 -0.00100 0.00000 0.00000 0.00000 27.31221 X58 -23.79732 -0.01795 0.00000 0.00000 0.00000 -23.79732 Y58 -6.79923 -0.02725 0.00000 0.00000 0.00000 -6.79923 Z58 29.12257 0.01477 0.00000 0.00000 0.00000 29.12257 X59 -24.59857 0.00098 0.00000 0.00000 0.00000 -24.59857 Y59 -6.92396 0.00036 0.00000 0.00000 0.00000 -6.92396 Z59 31.31276 0.00018 0.00000 0.00000 0.00000 31.31276 X60 -22.62947 0.01029 0.00000 0.00000 0.00000 -22.62947 Y60 -4.77345 0.02502 0.00000 0.00000 0.00000 -4.77345 Z60 28.20605 -0.00156 0.00000 0.00000 0.00000 28.20605 X62 -22.20806 0.00299 0.00000 0.00000 0.00000 -22.20806 Y62 -2.51900 -0.00697 0.00000 0.00000 0.00000 -2.51900 Z62 29.72728 -0.00331 0.00000 0.00000 0.00000 29.72728 X64 -19.38103 -0.00085 0.00000 0.00000 0.00000 -19.38103 Y64 -2.02768 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1.90033 D49 -1.24527 0.00149 0.00026 0.01276 0.01292 -1.23235 D50 -0.04695 -0.00055 0.00122 0.05355 0.05545 0.00849 D51 3.10385 0.00192 0.00122 0.05355 0.05545 -3.12389 D52 -0.31097 0.00475 0.00069 0.01590 0.01590 -0.29507 D53 2.79943 -0.00032 -0.00039 -0.03443 -0.03461 2.76482 D54 -1.29979 -0.00253 -0.00108 -0.05033 -0.05052 -1.35031 D55 0.73600 -0.00452 -0.00108 -0.05033 -0.05052 0.68548 D56 1.05592 0.00399 0.00119 0.01461 0.01557 1.07149 D57 3.10372 0.00267 0.00014 -0.00481 -0.00469 3.09903 D58 -3.04862 -0.00099 -0.00060 -0.02533 -0.02588 -3.07450 D59 -1.00082 -0.00230 -0.00164 -0.04476 -0.04614 -1.04696 D60 1.11684 0.00287 -0.00178 -0.03995 -0.04145 1.07539 D61 -0.87438 0.00158 0.00119 0.01461 0.01557 -0.85881 D62 1.17341 0.00026 0.00014 -0.00481 -0.00469 1.16873 D63 -2.77734 0.00383 0.00135 0.02973 0.03143 -2.74591 D64 0.30205 0.00286 0.00135 0.02973 0.03143 0.33348 D65 2.47114 0.00038 0.00038 0.00244 0.00292 2.47406 D66 -0.72423 0.00074 0.00038 0.00244 0.00292 -0.72131 D67 0.41798 0.00019 0.00041 0.00778 0.00836 0.42635 D68 -2.77738 0.00056 0.00041 0.00778 0.00836 -2.76902 D69 -0.04885 0.00098 -0.00001 0.00072 0.00055 -0.04831 D70 3.13256 -0.00036 -0.00001 0.00072 0.00055 3.13311 D71 0.03633 0.00006 0.00001 0.00458 0.00398 0.04031 D72 3.12889 0.00064 0.00001 0.00458 0.00398 3.13287 D73 3.09946 0.00083 -0.00002 0.00406 0.00308 3.10254 D74 -0.03313 -0.00009 -0.00002 0.00327 0.00247 -0.03065 D75 -3.13147 0.00081 0.00000 -0.00078 -0.00061 -3.13208 D76 -3.09979 -0.00049 0.00004 -0.00388 -0.00289 -3.10268 D77 -0.14702 0.00014 0.00004 -0.00388 -0.00289 -0.14990 D78 -3.12852 0.00036 -0.00005 -0.00483 -0.00414 -3.13266 D79 0.17430 -0.00053 -0.00005 -0.00483 -0.00414 0.17016 D80 0.00070 0.00919 0.00527 -0.01602 -0.01372 -0.01302 D81 2.93688 0.00901 0.00527 -0.01602 -0.01372 2.92316 D82 0.04311 0.00155 -0.00040 -0.01869 -0.01922 0.02389 D83 3.12074 0.00008 -0.00040 -0.01869 -0.01922 3.10152 D84 -0.50933 -0.00111 -0.00014 -0.00909 -0.00935 -0.51868 D85 1.56381 -0.00019 0.00060 0.00120 0.00162 1.56543 D86 -2.56965 -0.00309 -0.00122 -0.03052 -0.03171 -2.60136 D87 2.61179 0.00161 0.00025 0.00920 0.00950 2.62129 D88 -1.59825 0.00253 0.00099 0.01950 0.02047 -1.57778 D89 0.55147 -0.00037 -0.00083 -0.01222 -0.01286 0.53861 D90 -0.78514 0.00156 0.00079 0.00429 0.00507 -0.78007 D91 2.36588 0.00067 0.00079 0.00429 0.00507 2.37095 D92 -2.91322 0.00003 -0.00020 -0.01235 -0.01260 -2.92582 D93 0.23780 -0.00086 -0.00020 -0.01235 -0.01260 0.22521 D94 1.28650 -0.00099 -0.00096 -0.02309 -0.02400 1.26251 D95 -1.84566 -0.00188 -0.00096 -0.02309 -0.02400 -1.86966 D96 -0.00673 -0.00038 0.00033 0.01497 0.01535 0.00862 D97 -3.13863 -0.00152 0.00033 0.01497 0.01535 -3.12328 D98 -0.03708 -0.00345 -0.00022 -0.00383 -0.00404 -0.04112 D99 3.09809 -0.00121 -0.00053 -0.01838 -0.01887 3.07922 D100 -1.10925 -0.00027 -0.00031 -0.01455 -0.01483 -1.12408 D101 0.99953 -0.00350 -0.00031 -0.01455 -0.01483 0.98470 D102 0.93390 -0.00404 0.00067 0.01157 0.01234 0.94623 D103 2.98757 -0.00364 0.00043 0.00241 0.00282 2.99038 D104 3.02530 -0.00267 -0.00129 -0.03030 -0.03169 2.99361 D105 -1.20422 -0.00228 -0.00153 -0.03945 -0.04121 -1.24542 D106 0.91472 -0.00281 -0.00196 -0.04186 -0.04403 0.87069 D107 -1.20299 0.00274 0.00067 0.01157 0.01234 -1.19065 D108 0.85068 0.00313 0.00043 0.00241 0.00282 0.85350 D109 3.12084 0.00241 0.00217 0.04562 0.04802 -3.11433 D110 -0.05794 0.00709 0.00217 0.04562 0.04802 -0.00992 D111 0.70838 -0.00266 -0.00089 -0.01576 -0.01668 0.69170 D112 -2.37348 -0.00249 -0.00089 -0.01576 -0.01668 -2.39016 D113 -1.33378 -0.00179 0.00042 0.00468 0.00502 -1.32876 D114 1.86754 -0.00162 0.00042 0.00468 0.00502 1.87257 D115 -0.07351 0.00222 0.00138 0.05376 0.05621 -0.01730 D116 3.12290 0.00279 0.00138 0.05376 0.05621 -3.10407 D117 -2.77320 -0.00330 -0.00213 -0.08748 -0.09070 -2.86389 D118 0.61034 -0.00635 -0.00213 -0.08748 -0.09070 0.51964 D119 2.14536 0.01161 0.00115 -0.00365 -0.00134 2.14402 D120 -1.35236 0.01695 0.00115 -0.00365 -0.00134 -1.35370 D121 -3.01002 -0.00168 -0.00106 -0.03827 -0.03916 -3.04919 D122 -0.23827 0.00295 0.00162 0.05416 0.05584 -0.18243 D123 2.76782 0.00643 0.00268 0.09243 0.09501 2.86283 D124 -3.12309 -0.00269 -0.00141 -0.05192 -0.05211 3.10799 D125 3.01198 0.00044 0.00119 0.03946 0.04012 3.05211 D126 -0.11685 0.00101 -0.00022 -0.01246 -0.01198 -0.12883 D127 -0.00400 -0.00147 0.00004 0.00662 0.00658 0.00258 D128 3.09910 0.00355 0.00004 0.00662 0.00658 3.10569 D129 0.30680 0.00033 0.00088 0.01227 0.01305 0.31985 D130 2.38961 -0.00018 -0.00038 0.00813 0.00780 2.39742 D131 -1.76518 -0.00117 -0.00041 -0.00313 -0.00356 -1.76874 D132 -2.86979 0.00114 0.00084 0.00558 0.00636 -2.86343 D133 -0.78698 0.00063 -0.00042 0.00144 0.00112 -0.78586 D134 1.34141 -0.00036 -0.00046 -0.00982 -0.01025 1.33117 D135 3.14052 0.00004 -0.00016 -0.00627 -0.00653 3.13399 D136 -0.00159 0.00076 -0.00016 -0.00627 -0.00653 -0.00812 D137 3.13885 -0.00061 -0.00013 -0.00590 -0.00602 3.13283 D138 -3.14092 0.00102 0.00016 0.00617 0.00627 -3.13465 D139 -0.00102 0.00054 0.00003 0.00027 0.00025 -0.00078 D140 3.14092 0.00194 -0.00012 -0.00895 -0.00899 3.13193 D141 -3.13913 -0.00215 0.00013 0.00585 0.00593 -3.13320 D142 0.00101 0.00242 0.00001 -0.00310 -0.00307 -0.00205 D143 0.00090 0.00610 0.00012 0.00912 0.00933 0.01023 D144 -3.14020 -0.00068 0.00012 0.00912 0.00933 -3.13087 D145 3.14155 0.00223 0.00000 -0.00101 -0.00103 3.14052 D146 -0.00092 -0.02632 0.00000 -0.00101 -0.00103 -0.00195 D147 3.14157 0.01142 -0.00009 -0.00417 -0.00426 3.13731 D148 -3.14110 -0.01132 0.00000 0.00102 0.00105 -3.14005 D149 -0.00037 -0.01249 -0.00008 -0.00315 -0.00321 -0.00358 D150 3.13979 -0.00125 -0.00013 -0.00674 -0.00682 3.13298 D151 -3.14131 -0.00065 0.00009 0.00416 0.00424 -3.13707 D152 -0.00094 -0.00008 -0.00004 -0.00258 -0.00257 -0.00351 D153 0.00152 -0.00029 0.00013 0.00680 0.00694 0.00847 D154 -3.14048 -0.00017 0.00013 0.00680 0.00694 -3.13354 D155 -1.06273 0.00944 -0.00168 -0.00230 -0.00452 -1.06725 D156 1.05893 0.01202 0.00126 0.02024 0.02187 1.08079 D157 -3.12497 0.01186 0.00176 0.01756 0.01950 -3.10547 D158 2.88467 -0.01135 -0.00168 -0.00230 -0.00452 2.88015 D159 -1.27686 -0.00877 0.00126 0.02024 0.02187 -1.25499 D160 0.82243 -0.00892 0.00176 0.01756 0.01950 0.84193 D161 -1.05760 0.00779 -0.00107 -0.02365 -0.02509 -1.08269 D162 1.05814 0.01031 0.00121 0.00062 0.00231 1.06046 D163 3.12776 0.00784 -0.00140 -0.02210 -0.02362 3.10414 D164 1.28048 -0.01084 -0.00107 -0.02365 -0.02509 1.25539 D165 -2.88696 -0.00833 0.00121 0.00062 0.00231 -2.88464 D166 -0.81734 -0.01079 -0.00140 -0.02210 -0.02362 -0.84096 D167 0.03241 0.01310 0.00312 0.12565 0.12639 0.15880 D168 2.11861 -0.02695 0.00312 0.12565 0.12639 2.24500 D169 -2.05292 0.03662 0.00312 0.12565 0.12639 -1.92653 Item Value Threshold Converged? Maximum Force 0.018760 0.000450 NO RMS Force 0.002654 0.000300 NO Maximum Displacement 0.188229 0.001800 NO RMS Displacement 0.023218 0.001200 NO Predicted change in Energy=-1.280504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.892374 5.903832 -2.824436 2 6 0 1.085288 5.521297 -2.197226 3 1 0 1.503913 5.016763 -1.323222 4 1 0 0.477655 6.355665 -1.835731 5 6 0 0.242384 4.582325 -3.057708 6 8 0 0.257595 4.681094 -4.291101 7 7 0 -0.428414 3.631202 -2.412816 8 1 0 -0.407604 3.607384 -1.394830 9 6 0 -1.276350 2.660014 -3.099279 10 1 0 -1.683380 3.132041 -4.000554 11 6 0 -0.462260 1.429883 -3.517191 12 1 0 -1.080170 0.707850 -4.060270 13 1 0 0.304886 1.782901 -4.215128 14 6 0 0.214245 0.751409 -2.339887 15 7 0 1.434686 1.156284 -1.991291 16 1 0 1.956531 1.884039 -2.463967 17 6 0 1.874767 0.483878 -0.895181 18 1 0 2.818016 0.613969 -0.389369 19 7 0 0.895152 -0.383905 -0.531501 20 6 0 -0.149753 -0.245082 -1.406852 21 1 0 -1.070668 -0.805366 -1.370880 22 6 0 -2.407655 2.252853 -2.162255 23 8 0 -2.466979 2.707590 -1.018440 24 7 0 -3.303364 1.401704 -2.647536 25 1 0 -3.218253 1.024228 -3.581311 26 6 0 -4.447036 0.955103 -1.863350 27 1 0 -4.316234 1.328526 -0.847099 28 1 0 -5.374273 1.388596 -2.264229 29 6 0 -4.563895 -0.562355 -1.902279 30 8 0 -3.905591 -1.225518 -2.702168 31 7 0 -5.419314 -1.088354 -1.032403 32 1 0 -5.958572 -0.510225 -0.395584 33 6 0 -5.757261 -2.510402 -0.963314 34 1 0 -5.447240 -2.988210 -1.894479 35 6 0 -5.142234 -3.196887 0.260459 36 1 0 -5.543169 -2.718578 1.159836 37 1 0 -5.461812 -4.246153 0.286556 38 6 0 -3.635027 -3.135405 0.261544 39 7 0 -2.946667 -4.182402 -0.193282 40 1 0 -3.350460 -5.054396 -0.512573 41 6 0 -1.613753 -3.924744 -0.161195 42 1 0 -0.833201 -4.613845 -0.441084 43 7 0 -1.452556 -2.672879 0.331865 44 6 0 -2.685253 -2.155731 0.602373 45 1 0 -2.845440 -1.166563 0.998128 46 6 0 -7.272221 -2.418942 -0.802687 47 8 0 -7.756933 -1.569239 -0.052694 48 7 0 -8.023108 -3.223951 -1.543001 49 1 0 -7.598775 -3.888363 -2.175092 50 6 0 -9.476766 -3.163721 -1.454283 51 1 0 -9.754611 -2.847404 -0.447982 52 1 0 -9.888030 -2.444223 -2.170011 53 1 0 -9.893602 -4.154432 -1.649114 54 1 0 -5.092650 2.889462 2.366796 55 6 0 -4.362466 3.467903 1.796013 56 1 0 -4.303579 3.101381 0.766934 57 1 0 -4.707517 4.506541 1.768072 58 6 0 -3.023576 3.415019 2.523370 59 8 0 -2.968328 3.576144 3.747462 60 7 0 -1.948423 3.201291 1.771905 61 1 0 -2.034169 3.089146 0.764725 62 6 0 -0.608431 3.144492 2.339530 63 1 0 -0.714951 3.347750 3.407343 64 6 0 0.011116 1.759599 2.140606 65 1 0 -0.023913 1.500018 1.080327 66 1 0 1.070151 1.764580 2.429235 67 6 0 -0.688288 0.686961 2.938931 68 7 0 -0.510324 -0.580501 2.579180 69 6 0 -1.253614 -1.410341 3.361754 70 1 0 -1.118755 -2.479373 3.451010 71 7 0 -1.923292 -0.640179 4.244323 72 1 0 -2.500618 -0.971681 5.006012 73 6 0 -1.595518 0.666060 4.017103 74 1 0 -2.024211 1.486745 4.574758 75 6 0 0.300634 4.172579 1.701796 76 8 0 0.529783 4.136894 0.482609 77 7 0 0.781511 5.110870 2.512055 78 1 0 0.531218 5.099961 3.490864 79 6 0 1.705718 6.131753 2.039101 80 1 0 1.636529 6.172124 0.952963 81 1 0 1.427197 7.103766 2.454055 82 1 0 2.739035 5.899788 2.321204 83 30 0 0.137581 -1.707389 0.932330 84 6 0 4.043504 -2.122375 0.375438 85 6 0 3.532562 -2.712688 -0.797418 86 6 0 4.333974 -2.736199 -1.934774 87 6 0 5.620259 -2.181850 -1.908189 88 6 0 6.197977 -1.573677 -0.769436 89 6 0 7.513471 -1.001398 -0.723069 90 6 0 7.962053 -0.427264 0.481306 91 6 0 7.161385 -0.398122 1.635207 92 6 0 5.873716 -0.962417 1.578888 93 6 0 5.369080 -1.553355 0.397439 94 7 0 8.391723 -1.027163 -1.975170 95 6 0 8.768396 -2.158339 -2.194227 96 6 0 7.892579 -0.195492 -2.890194 97 16 0 3.093963 -2.070203 1.799997 98 8 0 2.885422 -0.643815 2.197331 99 8 0 3.803715 -2.812072 2.888771 100 7 0 1.770531 -2.714976 1.537318 101 1 0 1.706978 -3.193829 0.641347 102 1 0 6.877350 -0.399802 -3.286523 103 1 0 7.863162 0.842152 -2.525495 104 1 0 8.549605 -0.187665 -3.776557 105 1 0 9.382882 -2.596616 -1.384303 106 1 0 8.031021 -2.974142 -2.412439 107 1 0 9.438554 -2.199565 -3.077490 108 1 0 5.265957 -0.942724 2.476340 109 1 0 7.528655 0.047191 2.557881 110 1 0 8.965008 0.001221 0.495778 111 1 0 6.186241 -2.246887 -2.829621 112 1 0 3.973088 -3.192133 -2.856231 113 1 0 2.542057 -3.154501 -0.841271 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480536 0.0253599 0.0225063 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11414.9562982286 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.18648912 A.U. after 11 cycles Convg = 0.4607D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002358576 -0.000972814 -0.001490036 2 6 0.004272799 -0.000090923 0.000196458 3 1 -0.001034157 -0.001477317 -0.000740726 4 1 -0.001617236 -0.000044175 -0.000844139 5 6 -0.012355519 0.036864868 -0.027680171 6 8 0.001804733 -0.008204418 0.006715907 7 7 0.016102724 -0.028797820 0.017204837 8 1 -0.001583042 -0.001076601 -0.000718397 9 6 -0.010346481 0.006007692 0.004460146 10 1 -0.000557481 0.001187554 -0.000078525 11 6 0.014238655 0.003725112 0.006312448 12 1 0.000337048 -0.000131218 -0.000261290 13 1 0.001124229 -0.000854130 -0.001121033 14 6 0.009830164 -0.046022202 -0.015775470 15 7 0.000116921 0.036947897 0.026816679 16 1 -0.000251750 -0.000160434 0.000151745 17 6 0.011075633 -0.034115604 0.004552969 18 1 -0.000394244 -0.000199810 0.000305247 19 7 -0.000008295 0.001265004 0.004973030 20 6 -0.023340573 0.030370684 -0.036873421 21 1 0.001431926 0.000605616 0.000262163 22 6 -0.017646988 0.016547416 0.005785739 23 8 -0.000064569 -0.004303047 0.004720629 24 7 0.009360725 -0.025632335 -0.005088517 25 1 0.000874057 0.000263343 0.000585745 26 6 -0.003073474 0.003297204 -0.006377954 27 1 -0.000420555 -0.000018341 0.000328056 28 1 -0.001035726 0.000127383 0.000772787 29 6 0.004633264 0.022019789 -0.012391428 30 8 0.003873761 0.001673822 -0.001545129 31 7 0.006162055 -0.004897388 0.018817847 32 1 -0.000544809 -0.002796278 -0.002315037 33 6 -0.018408024 -0.002947804 -0.007339456 34 1 -0.000630264 0.001030774 -0.000788503 35 6 -0.003222673 0.010846234 0.007362172 36 1 0.000014182 -0.000270503 -0.000055550 37 1 -0.000387892 -0.000650054 0.000583602 38 6 -0.044567630 -0.011824038 0.004680607 39 7 0.036949680 0.027527879 -0.000668931 40 1 0.000067716 0.000156151 0.000030526 41 6 -0.026937212 -0.000788159 0.004896400 42 1 0.000112507 -0.000084490 -0.000420369 43 7 0.023588798 0.003904625 -0.002313717 44 6 0.021786201 -0.033789650 -0.009534212 45 1 0.000114409 0.001156459 0.000485270 46 6 -0.009405792 -0.004773062 0.002326135 47 8 0.000540253 0.003460002 0.006836155 48 7 0.014387520 -0.013763656 -0.006785503 49 1 -0.000552757 0.000495865 -0.000690417 50 6 0.002114930 -0.004757031 -0.001035581 51 1 0.000118086 0.000510917 -0.000409436 52 1 0.000368292 -0.000235069 -0.000435071 53 1 -0.000023820 0.000069773 -0.001164066 54 1 -0.000395787 -0.000355729 0.000126678 55 6 0.001269425 0.003444600 -0.001430932 56 1 -0.000511116 0.000101106 0.000284580 57 1 -0.000492161 -0.000602383 0.000695764 58 6 -0.018156274 -0.026178101 0.014041513 59 8 0.001784853 -0.000521400 0.000730123 60 7 0.013007597 0.025953771 -0.010996643 61 1 -0.001153707 -0.000148755 -0.000157254 62 6 0.003451250 -0.004665053 0.006667935 63 1 -0.000997222 -0.001925079 -0.000451715 64 6 -0.002353811 -0.005850795 0.012013963 65 1 0.000114356 0.000407793 0.000226304 66 1 0.000380864 0.000483087 -0.000593024 67 6 -0.024143038 -0.021044104 0.009431356 68 7 0.073730499 -0.023014598 -0.004165832 69 6 -0.017062564 0.024533022 -0.002326899 70 1 -0.000808544 -0.003785101 -0.004164297 71 7 0.002389903 0.003543432 0.002921067 72 1 -0.000507557 0.000263494 0.000181896 73 6 -0.017337508 0.019125913 -0.012418097 74 1 0.000378239 -0.002068859 -0.000748854 75 6 0.004158786 -0.009415276 -0.019934433 76 8 0.003890626 -0.001075266 0.004701791 77 7 -0.010288839 0.012928781 0.006465509 78 1 0.000648348 -0.000072851 0.000235774 79 6 -0.003614910 0.001153087 0.000881697 80 1 -0.000217237 0.000001433 -0.000041080 81 1 -0.000259093 0.000493369 0.000553199 82 1 -0.000208806 -0.000270019 0.000527801 83 30 -0.025609532 0.038579905 0.024233916 84 6 0.023509725 0.016855931 -0.043686025 85 6 -0.012967322 0.011351219 0.020928520 86 6 0.000263185 0.025442152 -0.004479038 87 6 0.012228246 -0.013101410 -0.017910365 88 6 0.002119754 -0.006592944 -0.002281039 89 6 -0.009124610 0.012377762 0.004175949 90 6 0.013493453 0.009499582 -0.024509016 91 6 0.009515007 -0.027961575 -0.010269198 92 6 -0.012446412 0.023912946 0.016295581 93 6 -0.005808172 -0.003466431 0.011222275 94 7 -0.254638615 -0.063172493 0.106293235 95 6 0.299213536 0.045266413 0.008737865 96 6 -0.052393282 0.006108644 -0.094772820 97 16 -0.049455954 0.072210997 0.109386654 98 8 0.000038693 0.000821053 -0.017082427 99 8 0.002459471 0.002841430 -0.022661488 100 7 0.026771589 -0.127576364 -0.064931832 101 1 0.018042395 0.009171157 0.016215111 102 1 0.001614006 -0.000508824 0.000185259 103 1 0.000795262 -0.000169680 -0.000215295 104 1 -0.001068213 0.000219411 -0.000309164 105 1 -0.000118071 0.000301039 0.000179102 106 1 0.000340992 -0.002622353 -0.001740541 107 1 0.001095389 0.001385553 0.000107816 108 1 0.001105560 0.002035451 -0.001754732 109 1 0.001437358 -0.000927698 -0.002120655 110 1 0.000580197 -0.002276107 -0.000643885 111 1 -0.000800219 -0.001366009 0.001919282 112 1 -0.001281469 0.000996878 0.001997699 113 1 -0.000240246 0.002541153 -0.000989849 ------------------------------------------------------------------- Cartesian Forces: Max 0.299213536 RMS 0.028383184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.300671631 RMS 0.022323676 Search for a local minimum. Step number 4 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.22D+00 RLast= 5.33D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00406 0.00440 0.00930 0.00950 0.01563 Eigenvalues --- 0.01603 0.01622 0.01662 0.01780 0.01823 Eigenvalues --- 0.01834 0.01908 0.01926 0.01946 0.01981 Eigenvalues --- 0.01994 0.02003 0.02013 0.02038 0.02072 Eigenvalues --- 0.02081 0.02144 0.02224 0.02250 0.02270 Eigenvalues --- 0.02282 0.02424 0.02428 0.02560 0.02804 Eigenvalues --- 0.03001 0.04178 0.04210 0.04666 0.04911 Eigenvalues --- 0.05673 0.05713 0.05866 0.05918 0.05958 Eigenvalues --- 0.06194 0.06909 0.07013 0.07086 0.07392 Eigenvalues --- 0.07424 0.07430 0.07496 0.07544 0.07690 Eigenvalues --- 0.07766 0.08111 0.08338 0.08494 0.08929 Eigenvalues --- 0.09218 0.09344 0.09473 0.09610 0.09699 Eigenvalues --- 0.09743 0.09754 0.10175 0.15032 0.15470 Eigenvalues --- 0.15721 0.15899 0.15941 0.15948 0.15977 Eigenvalues --- 0.15982 0.15987 0.15992 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.19352 0.26781 0.34617 0.34707 Eigenvalues --- 0.34753 0.34775 0.34777 0.34780 0.34789 Eigenvalues --- 0.34796 0.34800 0.34803 0.34805 0.34820 Eigenvalues --- 0.34824 0.34830 0.34833 0.34841 0.34844 Eigenvalues --- 0.34859 0.34875 0.35003 0.35044 0.35119 Eigenvalues --- 0.35713 0.35875 0.35955 0.36197 0.36228 Eigenvalues --- 0.36398 0.40225 0.43507 0.45751 0.45824 Eigenvalues --- 0.45895 0.45942 0.45949 0.45975 0.46010 Eigenvalues --- 0.46437 0.53343 0.53353 0.53368 0.53380 Eigenvalues --- 0.53400 0.53404 0.53421 0.53424 0.53438 Eigenvalues --- 0.53447 0.53492 0.628141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04175789D-02. Quartic linear search produced a step of 0.77114. Iteration 1 RMS(Cart)= 0.02395973 RMS(Int)= 0.00993886 Iteration 2 RMS(Cart)= 0.00764801 RMS(Int)= 0.00136260 Iteration 3 RMS(Cart)= 0.00031699 RMS(Int)= 0.00129873 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00129871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00030 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00216 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00290 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01727 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03387 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02753 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00417 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00636 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00741 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01575 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02799 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01264 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01080 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00779 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01139 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01542 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00018 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00552 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00811 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03785 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01586 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00434 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02996 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02867 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01293 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02515 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00833 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00332 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00381 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 -0.00234 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02445 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02135 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03477 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01395 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01538 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00378 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 0.00019 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00479 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00244 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00674 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02566 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00458 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00265 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00455 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00648 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00314 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02024 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01237 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00388 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00172 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00148 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00498 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01111 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01465 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01690 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00219 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00528 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00876 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.00990 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00901 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03767 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01316 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00471 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.02984 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.03009 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00016 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01940 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 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-0.00446 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01321 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 0.00266 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00219 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00393 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01212 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.01049 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00393 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00419 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00186 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00299 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00103 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02556 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01529 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02728 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.01580 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04079 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01237 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.01583 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02017 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00059 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02617 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00323 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01147 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01493 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01514 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00079 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00652 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00422 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02704 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00929 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00874 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01534 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00386 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02659 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02657 0.00000 0.00000 0.00000 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-0.00116 0.00125 -0.01646 -0.01555 1.54988 D86 -2.60136 -0.00195 -0.02445 -0.01757 -0.04202 -2.64338 D87 2.62129 0.00142 0.00733 0.00484 0.01230 2.63359 D88 -1.57778 0.00154 0.01578 0.00278 0.01855 -1.55924 D89 0.53861 0.00075 -0.00992 0.00166 -0.00792 0.53068 D90 -0.78007 0.00057 0.00391 -0.02058 -0.01669 -0.79676 D91 2.37095 -0.00033 0.00391 -0.02058 -0.01669 2.35426 D92 -2.92582 0.00012 -0.00972 -0.02158 -0.03135 -2.95717 D93 0.22521 -0.00077 -0.00972 -0.02158 -0.03135 0.19386 D94 1.26251 -0.00018 -0.01851 -0.02250 -0.04095 1.22156 D95 -1.86966 -0.00107 -0.01851 -0.02250 -0.04095 -1.91060 D96 0.00862 -0.00060 0.01183 0.01130 0.02313 0.03175 D97 -3.12328 -0.00175 0.01183 0.01130 0.02313 -3.10015 D98 -0.04112 -0.00306 -0.00311 -0.00076 -0.00382 -0.04493 D99 3.07922 -0.00074 -0.01455 -0.01186 -0.02637 3.05284 D100 -1.12408 -0.00079 -0.01144 -0.01111 -0.02256 -1.14664 D101 0.98470 -0.00305 -0.01144 -0.01111 -0.02256 0.96214 D102 0.94623 -0.00481 0.00951 -0.00332 0.00627 0.95251 D103 2.99038 -0.00441 0.00217 -0.00724 -0.00511 2.98527 D104 2.99361 -0.00123 -0.02444 -0.00125 -0.02595 2.96766 D105 -1.24542 -0.00082 -0.03178 -0.00517 -0.03734 -1.28277 D106 0.87069 -0.00055 -0.03395 0.00207 -0.03223 0.83847 D107 -1.19065 0.00242 0.00951 -0.00332 0.00627 -1.18438 D108 0.85350 0.00282 0.00217 -0.00724 -0.00511 0.84839 D109 -3.11433 0.00021 0.03703 -0.00128 0.03605 -3.07828 D110 -0.00992 0.00527 0.03703 -0.00128 0.03605 0.02613 D111 0.69170 -0.00149 -0.01286 0.00512 -0.00771 0.68399 D112 -2.39016 -0.00145 -0.01286 0.00512 -0.00771 -2.39787 D113 -1.32876 -0.00194 0.00387 0.00396 0.00775 -1.32101 D114 1.87257 -0.00190 0.00387 0.00396 0.00775 1.88032 D115 -0.01730 0.00108 0.04334 0.01774 0.06302 0.04573 D116 -3.10407 0.00151 0.04334 0.01774 0.06302 -3.04105 D117 -2.86389 -0.00173 -0.06994 -0.05827 -0.12958 -2.99347 D118 0.51964 -0.00570 -0.06994 -0.05828 -0.12958 0.39006 D119 2.14402 0.01213 -0.00103 0.04566 0.04283 2.18685 D120 -1.35370 0.01880 -0.00103 0.04566 0.04283 -1.31087 D121 -3.04919 -0.00066 -0.03020 -0.01258 -0.04213 -3.09132 D122 -0.18243 0.00167 0.04306 0.04561 0.08809 -0.09433 D123 2.86283 0.00404 0.07326 0.05818 0.13023 2.99305 D124 3.10799 -0.00138 -0.04018 -0.01622 -0.05468 3.05332 D125 3.05211 -0.00066 0.03094 0.01269 0.04230 3.09440 D126 -0.12883 0.00103 -0.00924 -0.00353 -0.01238 -0.14122 D127 0.00258 -0.00164 0.00508 0.01436 0.01933 0.02191 D128 3.10569 0.00378 0.00508 0.01436 0.01933 3.12501 D129 0.31985 -0.00026 0.01006 0.01027 0.02032 0.34017 D130 2.39742 0.00018 0.00602 0.02014 0.02620 2.42362 D131 -1.76874 -0.00054 -0.00274 0.01167 0.00894 -1.75980 D132 -2.86343 0.00036 0.00491 -0.00410 0.00076 -2.86267 D133 -0.78586 0.00081 0.00086 0.00577 0.00664 -0.77922 D134 1.33117 0.00008 -0.00790 -0.00269 -0.01062 1.32054 D135 3.13399 0.00070 -0.00504 0.01463 0.00962 -3.13958 D136 -0.00812 0.00088 -0.00504 0.01463 0.00962 0.00149 D137 3.13283 -0.00062 -0.00464 0.00446 -0.00021 3.13262 D138 -3.13465 0.00043 0.00484 -0.01417 -0.00926 3.13927 D139 -0.00078 0.00041 0.00019 -0.00971 -0.00947 -0.01025 D140 3.13193 0.00229 -0.00693 0.00152 -0.00532 3.12661 D141 -3.13320 -0.00246 0.00457 -0.00440 0.00017 -3.13303 D142 -0.00205 0.00231 -0.00236 -0.00287 -0.00515 -0.00720 D143 0.01023 0.00569 0.00720 -0.00167 0.00560 0.01583 D144 -3.13087 -0.00090 0.00720 -0.00167 0.00560 -3.12527 D145 3.14052 0.00209 -0.00079 -0.00087 -0.00167 3.13885 D146 -0.00195 -0.02606 -0.00079 -0.00087 -0.00167 -0.00361 D147 3.13731 0.01124 -0.00329 -0.00118 -0.00446 3.13285 D148 -3.14005 -0.01124 0.00081 0.00089 0.00173 -3.13832 D149 -0.00358 -0.01220 -0.00248 -0.00029 -0.00273 -0.00631 D150 3.13298 -0.00106 -0.00526 -0.00306 -0.00824 3.12473 D151 -3.13707 -0.00076 0.00327 0.00118 0.00443 -3.13264 D152 -0.00351 -0.00010 -0.00198 -0.00188 -0.00381 -0.00732 D153 0.00847 -0.00037 0.00536 0.00310 0.00848 0.01695 D154 -3.13354 -0.00032 0.00536 0.00310 0.00848 -3.12506 D155 -1.06725 0.01082 -0.00349 0.01844 0.01461 -1.05264 D156 1.08079 0.01090 0.01686 0.00831 0.02542 1.10621 D157 -3.10547 0.01081 0.01504 0.00859 0.02372 -3.08175 D158 2.88015 -0.00973 -0.00349 0.01844 0.01461 2.89476 D159 -1.25499 -0.00965 0.01686 0.00831 0.02542 -1.22958 D160 0.84193 -0.00975 0.01504 0.00859 0.02372 0.86565 D161 -1.08269 0.00847 -0.01935 -0.01360 -0.03321 -1.11591 D162 1.06046 0.00846 0.00178 -0.02637 -0.02426 1.03620 D163 3.10414 0.00869 -0.01822 -0.01119 -0.02947 3.07467 D164 1.25539 -0.00974 -0.01935 -0.01359 -0.03321 1.22218 D165 -2.88464 -0.00975 0.00178 -0.02637 -0.02426 -2.90890 D166 -0.84096 -0.00952 -0.01822 -0.01119 -0.02947 -0.87043 D167 0.15880 0.01400 0.09747 0.16515 0.26193 0.42073 D168 2.24500 -0.02674 0.09747 0.16515 0.26193 2.50694 D169 -1.92653 0.03856 0.09747 0.16515 0.26193 -1.66460 Item Value Threshold Converged? Maximum Force 0.012449 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.338968 0.001800 NO RMS Displacement 0.028856 0.001200 NO Predicted change in Energy=-9.044095D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.849469 5.952469 -2.843553 2 6 0 1.083591 5.522250 -2.195956 3 1 0 1.504769 5.047001 -1.310761 4 1 0 0.452173 6.352322 -1.853226 5 6 0 0.241049 4.583112 -3.056612 6 8 0 0.256246 4.682094 -4.289988 7 7 0 -0.429408 3.631632 -2.411892 8 1 0 -0.442669 3.636676 -1.393412 9 6 0 -1.276973 2.660246 -3.098533 10 1 0 -1.664522 3.143642 -4.003087 11 6 0 -0.462420 1.430486 -3.516638 12 1 0 -1.084962 0.705175 -4.052663 13 1 0 0.292722 1.763678 -4.238474 14 6 0 0.214315 0.752064 -2.339437 15 7 0 1.434599 1.157332 -1.990752 16 1 0 1.952924 1.891561 -2.457076 17 6 0 1.874911 0.484904 -0.894747 18 1 0 2.811218 0.623658 -0.378457 19 7 0 0.895610 -0.383303 -0.531230 20 6 0 -0.149331 -0.244719 -1.406576 21 1 0 -1.052197 -0.833571 -1.375630 22 6 0 -2.408144 2.252509 -2.161598 23 8 0 -2.467656 2.707031 -1.017707 24 7 0 -3.303529 1.401111 -2.647037 25 1 0 -3.212505 1.007443 -3.573769 26 6 0 -4.447050 0.953955 -1.862946 27 1 0 -4.305746 1.334932 -0.849696 28 1 0 -5.374458 1.404082 -2.247314 29 6 0 -4.563347 -0.563540 -1.902133 30 8 0 -3.904783 -1.226325 -2.702123 31 7 0 -5.418586 -1.090002 -1.032361 32 1 0 -6.019121 -0.519150 -0.441977 33 6 0 -5.756009 -2.512186 -0.963518 34 1 0 -5.427049 -2.968402 -1.900675 35 6 0 -5.140749 -3.198650 0.260150 36 1 0 -5.550561 -2.717149 1.154112 37 1 0 -5.465651 -4.246788 0.298825 38 6 0 -3.633565 -3.136611 0.261272 39 7 0 -2.944810 -4.183277 -0.193719 40 1 0 -3.344884 -5.056342 -0.514648 41 6 0 -1.611992 -3.925132 -0.161566 42 1 0 -0.834376 -4.615202 -0.446670 43 7 0 -1.451266 -2.673290 0.331709 44 6 0 -2.684159 -2.156644 0.602283 45 1 0 -2.821001 -1.165435 1.001678 46 6 0 -7.271005 -2.421314 -0.802902 47 8 0 -7.756045 -1.571917 -0.052773 48 7 0 -8.021582 -3.226476 -1.543364 49 1 0 -7.594800 -3.868759 -2.196370 50 6 0 -9.475264 -3.166798 -1.454661 51 1 0 -9.752572 -2.872646 -0.442938 52 1 0 -9.884040 -2.434946 -2.160462 53 1 0 -9.887826 -4.150006 -1.692664 54 1 0 -5.088830 2.872474 2.359871 55 6 0 -4.363472 3.466168 1.796841 56 1 0 -4.313423 3.132224 0.757394 57 1 0 -4.723655 4.501296 1.809466 58 6 0 -3.024575 3.413657 2.524213 59 8 0 -2.969408 3.574596 3.748333 60 7 0 -1.949331 3.200453 1.772731 61 1 0 -2.036181 3.108804 0.762616 62 6 0 -0.609327 3.144054 2.340370 63 1 0 -0.755451 3.354996 3.403297 64 6 0 0.010735 1.759424 2.141223 65 1 0 -0.016079 1.498134 1.081032 66 1 0 1.072784 1.760023 2.423825 67 6 0 -0.688286 0.686392 2.939355 68 7 0 -0.509847 -0.580943 2.579393 69 6 0 -1.252844 -1.411190 3.361814 70 1 0 -1.210439 -2.491483 3.383442 71 7 0 -1.922821 -0.641424 4.244501 72 1 0 -2.528615 -0.963003 4.987242 73 6 0 -1.595527 0.664974 4.017507 74 1 0 -2.075164 1.471426 4.554638 75 6 0 0.299368 4.172584 1.702824 76 8 0 0.528552 4.137189 0.483635 77 7 0 0.779885 5.110917 2.513250 78 1 0 0.539620 5.084798 3.494455 79 6 0 1.703723 6.132221 2.040485 80 1 0 1.618232 6.186061 0.956035 81 1 0 1.439901 7.099822 2.477603 82 1 0 2.741236 5.903540 2.310775 83 30 0 0.138503 -1.707314 0.932364 84 6 0 4.044589 -2.120761 0.375470 85 6 0 3.533886 -2.711065 -0.797494 86 6 0 4.335325 -2.734089 -1.934840 87 6 0 5.621406 -2.179269 -1.908140 88 6 0 6.198879 -1.571074 -0.769274 89 6 0 7.514160 -0.998316 -0.722787 90 6 0 7.962509 -0.424220 0.481692 91 6 0 7.161810 -0.395568 1.635584 92 6 0 5.874351 -0.960330 1.579148 93 6 0 5.369954 -1.551255 0.397590 94 7 0 8.392443 -1.023545 -1.974878 95 6 0 8.769539 -2.154545 -2.194119 96 6 0 7.893008 -0.191905 -2.889770 97 16 0 3.095004 -2.069180 1.800021 98 8 0 2.885929 -0.642937 2.197592 99 8 0 3.805012 -2.810971 2.888682 100 7 0 1.771815 -2.714399 1.537211 101 1 0 1.841539 -3.379130 0.755689 102 1 0 6.884118 -0.412445 -3.315321 103 1 0 7.834850 0.850390 -2.526463 104 1 0 8.559741 -0.149530 -3.776406 105 1 0 9.377766 -2.614912 -1.380819 106 1 0 8.029805 -2.979112 -2.439794 107 1 0 9.467071 -2.215229 -3.067568 108 1 0 5.274272 -0.945279 2.481039 109 1 0 7.529298 0.045767 2.560190 110 1 0 8.967941 0.001195 0.487726 111 1 0 6.184890 -2.251188 -2.830409 112 1 0 3.978474 -3.189367 -2.858872 113 1 0 2.543438 -3.150713 -0.864633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480411 0.0253576 0.0225022 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11412.6283856525 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.19838351 A.U. after 11 cycles Convg = 0.4719D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001382758 0.000941425 0.001458397 2 6 -0.005164612 -0.004309187 -0.006408977 3 1 0.001146794 0.000317463 -0.000502636 4 1 0.000024110 -0.000343073 0.001085528 5 6 -0.010344846 0.037144457 -0.026262377 6 8 0.001740866 -0.007878490 0.006727530 7 7 0.015192210 -0.028705835 0.018717263 8 1 -0.000056474 -0.000316860 -0.000444909 9 6 -0.011034708 0.008773949 0.002991431 10 1 0.000308964 -0.001262025 0.000147130 11 6 0.016728085 0.001608377 0.004662568 12 1 -0.000284277 -0.000699350 0.000517554 13 1 -0.000577878 -0.000132740 0.001075000 14 6 0.009770443 -0.045345716 -0.016600537 15 7 -0.000409329 0.036987422 0.027114430 16 1 -0.000239845 -0.000270407 -0.000061895 17 6 0.010551637 -0.034914616 0.005233773 18 1 -0.000160109 0.000096156 -0.000077738 19 7 -0.000842171 0.002080493 0.004475416 20 6 -0.021299760 0.030892331 -0.035662971 21 1 -0.000090564 0.000092359 -0.000893050 22 6 -0.017111925 0.016447358 0.004413154 23 8 -0.000644308 -0.004254062 0.004376671 24 7 0.010142936 -0.026366004 -0.006108474 25 1 0.000345280 0.000910204 0.000454258 26 6 -0.006109072 0.004599263 -0.004642205 27 1 0.001235983 -0.000743588 0.000955705 28 1 0.000793312 0.000163354 0.000015925 29 6 0.002912785 0.020145992 -0.013383142 30 8 0.004044615 0.002501851 -0.000598122 31 7 0.003936263 -0.008367261 0.020564032 32 1 -0.001034808 0.000759339 -0.001551096 33 6 -0.017441781 0.000281587 -0.010001833 34 1 0.001099317 -0.001814024 0.000324766 35 6 -0.003731022 0.009240631 0.007853237 36 1 -0.000172215 0.001030455 0.000387681 37 1 -0.000182574 0.000242849 -0.000494434 38 6 -0.045591600 -0.013004598 0.005102868 39 7 0.036980795 0.027884017 -0.000693555 40 1 -0.000253331 -0.000305785 -0.000033644 41 6 -0.027063127 -0.000744566 0.004773550 42 1 -0.000069592 0.000296224 -0.000301541 43 7 0.024749407 0.003230035 -0.002495063 44 6 0.021767307 -0.031266920 -0.009039973 45 1 -0.000158235 -0.001273071 -0.000104551 46 6 -0.007323590 -0.004663174 0.000343913 47 8 0.000048094 0.003179658 0.007100031 48 7 0.013745391 -0.012664370 -0.006316486 49 1 -0.000245782 0.000144603 -0.000283963 50 6 0.003320086 -0.003628385 -0.004663827 51 1 0.000337052 -0.000687319 -0.000030693 52 1 -0.000633443 0.000120539 0.000482842 53 1 -0.000382129 -0.000587494 0.000893739 54 1 0.000678018 0.000117730 -0.000238386 55 6 -0.001943753 0.001621639 0.000325393 56 1 0.000137751 0.000709943 0.000343363 57 1 0.000232694 0.000027217 0.000114590 58 6 -0.017385104 -0.025406074 0.012580835 59 8 0.001897064 -0.000984118 0.001159580 60 7 0.013655420 0.025574755 -0.014875768 61 1 -0.000654551 -0.000455751 0.000926668 62 6 0.001931339 -0.007659393 0.006229308 63 1 0.000804549 0.002170963 0.000913964 64 6 -0.001709806 -0.004531181 0.013341087 65 1 -0.000534772 -0.000703018 -0.000156754 66 1 -0.000595748 -0.000331074 -0.000042575 67 6 -0.025573336 -0.020289419 0.010574659 68 7 0.076068598 -0.024248721 -0.003506832 69 6 -0.018134086 0.021298275 -0.004427471 70 1 -0.001970823 -0.000447940 -0.001959831 71 7 0.003897950 0.003337739 0.000543755 72 1 0.000418607 0.000178548 0.000797245 73 6 -0.017248616 0.016385686 -0.013115456 74 1 -0.000459323 0.001527884 -0.000213316 75 6 0.003867215 -0.009031923 -0.019374897 76 8 0.003613925 -0.001368973 0.004520867 77 7 -0.009658090 0.012905506 0.007072107 78 1 0.000046804 0.000360639 0.000110018 79 6 -0.005427496 0.001374162 0.002156767 80 1 -0.000521892 0.000415771 0.000172817 81 1 0.000150202 -0.000369194 -0.000545015 82 1 0.001395909 -0.000749846 0.000110266 83 30 -0.018181953 0.043191561 0.022911539 84 6 0.023469572 0.016877069 -0.043039090 85 6 -0.011907854 0.010365860 0.018325237 86 6 0.000153861 0.027164869 -0.004136238 87 6 0.012825444 -0.013621128 -0.018050673 88 6 0.002055075 -0.006167362 -0.002607941 89 6 -0.009012834 0.011186347 0.004362824 90 6 0.013863965 0.010557474 -0.025329174 91 6 0.009633907 -0.027362424 -0.010242070 92 6 -0.011968042 0.024750374 0.016366452 93 6 -0.005752033 -0.003574890 0.011048168 94 7 -0.252033985 -0.061563690 0.104821852 95 6 0.308613424 0.045757855 0.007876911 96 6 -0.054638522 0.005675701 -0.101585175 97 16 -0.051840052 0.072739213 0.112631539 98 8 0.001506768 -0.001961084 -0.018204370 99 8 0.003825554 0.004792661 -0.022749321 100 7 0.034742925 -0.121420421 -0.070732842 101 1 0.003964395 -0.000294779 0.020515815 102 1 0.001432924 0.002876498 0.003365069 103 1 0.004308998 -0.001047559 0.001380186 104 1 -0.000329608 -0.001915517 0.003676579 105 1 -0.004023087 -0.002268197 -0.002986247 106 1 -0.004553098 0.001986924 -0.000048439 107 1 -0.003971180 -0.002234402 0.001933653 108 1 0.000978908 0.001140774 -0.001942829 109 1 0.001370489 -0.000823635 -0.002287039 110 1 0.000129879 -0.003079363 0.000145382 111 1 -0.001350769 -0.000705017 0.002124478 112 1 -0.001571245 0.000591036 0.002500287 113 1 -0.002371863 0.001391950 0.001827786 ------------------------------------------------------------------- Cartesian Forces: Max 0.308613424 RMS 0.028713661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.296147720 RMS 0.022139766 Search for a local minimum. Step number 5 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.32D+00 RLast= 7.70D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00406 0.00437 0.00880 0.00936 0.00963 Eigenvalues --- 0.01605 0.01629 0.01676 0.01720 0.01780 Eigenvalues --- 0.01817 0.01830 0.01915 0.01943 0.01947 Eigenvalues --- 0.01981 0.02003 0.02008 0.02013 0.02071 Eigenvalues --- 0.02078 0.02091 0.02145 0.02240 0.02269 Eigenvalues --- 0.02269 0.02425 0.02428 0.02525 0.02626 Eigenvalues --- 0.02790 0.04167 0.04183 0.04637 0.04878 Eigenvalues --- 0.05738 0.05778 0.05841 0.05900 0.05973 Eigenvalues --- 0.06246 0.06776 0.06860 0.07048 0.07364 Eigenvalues --- 0.07382 0.07512 0.07572 0.07678 0.07737 Eigenvalues --- 0.07901 0.08018 0.08241 0.08802 0.09314 Eigenvalues --- 0.09338 0.09458 0.09537 0.09660 0.09726 Eigenvalues --- 0.09729 0.10082 0.10302 0.15495 0.15710 Eigenvalues --- 0.15755 0.15855 0.15868 0.15968 0.15971 Eigenvalues --- 0.15977 0.15981 0.15983 0.15989 0.15990 Eigenvalues --- 0.15992 0.15992 0.15997 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16878 0.20312 0.26850 0.34617 0.34708 Eigenvalues --- 0.34759 0.34775 0.34777 0.34788 0.34796 Eigenvalues --- 0.34798 0.34801 0.34804 0.34808 0.34821 Eigenvalues --- 0.34824 0.34831 0.34841 0.34843 0.34852 Eigenvalues --- 0.34860 0.34874 0.35003 0.35045 0.35124 Eigenvalues --- 0.35718 0.35875 0.35955 0.36197 0.36228 Eigenvalues --- 0.36398 0.40226 0.44892 0.45752 0.45812 Eigenvalues --- 0.45895 0.45942 0.45949 0.45975 0.46010 Eigenvalues --- 0.46439 0.53338 0.53356 0.53369 0.53374 Eigenvalues --- 0.53400 0.53405 0.53407 0.53422 0.53438 Eigenvalues --- 0.53448 0.53737 0.612701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.39691333D-03. Quartic linear search produced a step of 0.78583. Iteration 1 RMS(Cart)= 0.02408773 RMS(Int)= 0.01713073 Iteration 2 RMS(Cart)= 0.01303814 RMS(Int)= 0.00344763 Iteration 3 RMS(Cart)= 0.00148662 RMS(Int)= 0.00307988 Iteration 4 RMS(Cart)= 0.00001296 RMS(Int)= 0.00307985 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00307985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00029 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00237 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00296 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01699 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03383 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02730 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00393 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00620 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00736 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01633 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02693 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01365 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01060 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00685 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01099 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01521 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00132 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00621 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00780 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03699 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01611 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00416 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02979 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02852 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01285 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02536 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00845 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00364 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00466 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 -0.00200 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02412 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02145 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03546 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01351 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01523 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00281 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00010 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00473 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00195 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00660 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02520 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00519 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00175 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00437 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00548 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00255 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.01989 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01211 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00396 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00188 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00143 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00252 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.00982 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01573 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01519 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00007 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00610 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00924 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01125 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00909 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03760 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01352 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00420 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.02964 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02973 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00026 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 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0.00723 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00435 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01288 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 0.00190 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00288 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00346 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01212 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.01117 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00434 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00390 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00142 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00309 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00193 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02559 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01668 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02706 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.01689 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04073 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01410 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.01397 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02185 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00053 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02611 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00356 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01157 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01451 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01511 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00065 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00635 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00428 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02670 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00853 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00858 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01504 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00391 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02638 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01008 0.00000 0.00000 0.00000 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-0.00953 -0.03675 3.03019 D84 -0.54047 -0.00153 -0.01713 -0.01194 -0.02920 -0.56967 D85 1.54988 -0.00182 -0.01222 -0.01461 -0.02711 1.52277 D86 -2.64338 -0.00096 -0.03302 -0.00446 -0.03750 -2.68088 D87 2.63359 0.00114 0.00967 -0.00254 0.00726 2.64085 D88 -1.55924 0.00085 0.01458 -0.00520 0.00935 -1.54989 D89 0.53068 0.00170 -0.00623 0.00495 -0.00104 0.52965 D90 -0.79676 -0.00013 -0.01311 -0.02296 -0.03610 -0.83286 D91 2.35426 -0.00117 -0.01311 -0.02296 -0.03610 2.31816 D92 -2.95717 0.00036 -0.02463 -0.01640 -0.04105 -2.99821 D93 0.19386 -0.00068 -0.02463 -0.01640 -0.04105 0.15281 D94 1.22156 0.00050 -0.03218 -0.01605 -0.04821 1.17335 D95 -1.91060 -0.00053 -0.03218 -0.01605 -0.04821 -1.95881 D96 0.03175 -0.00085 0.01818 0.00072 0.01887 0.05061 D97 -3.10015 -0.00213 0.01818 0.00072 0.01887 -3.08129 D98 -0.04493 -0.00268 -0.00300 0.00133 -0.00154 -0.04647 D99 3.05284 -0.00027 -0.02073 0.00055 -0.02016 3.03268 D100 -1.14664 -0.00104 -0.01773 -0.00078 -0.01863 -1.16526 D101 0.96214 -0.00270 -0.01773 -0.00078 -0.01863 0.94351 D102 0.95251 -0.00550 0.00493 -0.00537 -0.00077 0.95174 D103 2.98527 -0.00483 -0.00402 -0.00214 -0.00626 2.97902 D104 2.96766 -0.00029 -0.02039 0.00946 -0.01156 2.95610 D105 -1.28277 0.00038 -0.02934 0.01269 -0.01704 -1.29981 D106 0.83847 0.00098 -0.02533 0.01483 -0.01079 0.82768 D107 -1.18438 0.00223 0.00493 -0.00536 -0.00077 -1.18515 D108 0.84839 0.00291 -0.00402 -0.00214 -0.00626 0.84213 D109 -3.07828 -0.00133 0.02833 -0.01615 0.01233 -3.06595 D110 0.02613 0.00388 0.02833 -0.01615 0.01233 0.03846 D111 0.68399 -0.00074 -0.00606 0.00691 0.00127 0.68526 D112 -2.39787 -0.00088 -0.00606 0.00691 0.00127 -2.39660 D113 -1.32101 -0.00207 0.00609 -0.00037 0.00590 -1.31511 D114 1.88032 -0.00221 0.00609 -0.00037 0.00590 1.88621 D115 0.04573 -0.00031 0.04953 -0.02037 0.03130 0.07703 D116 -3.04105 -0.00007 0.04953 -0.02037 0.03130 -3.00975 D117 -2.99347 0.00060 -0.10182 -0.01247 -0.11206 -3.10552 D118 0.39006 -0.00419 -0.10182 -0.01247 -0.11206 0.27801 D119 2.18685 0.01264 0.03366 0.05998 0.07815 2.26500 D120 -1.31087 0.02089 0.03366 0.05998 0.07815 -1.23272 D121 -3.09132 0.00029 -0.03311 0.01205 -0.01968 -3.11100 D122 -0.09433 0.00023 0.06923 0.02391 0.09028 -0.00405 D123 2.99305 0.00128 0.10234 0.01186 0.10996 3.10301 D124 3.05332 -0.00012 -0.04297 0.01691 -0.02625 3.02707 D125 3.09440 -0.00169 0.03324 -0.01193 0.01949 3.11389 D126 -0.14122 0.00089 -0.00973 0.00498 -0.00676 -0.14797 D127 0.02191 -0.00194 0.01519 0.00773 0.02288 0.04479 D128 3.12501 0.00364 0.01519 0.00773 0.02288 -3.13529 D129 0.34017 -0.00033 0.01597 0.01020 0.02625 0.36642 D130 2.42362 -0.00018 0.02059 0.00760 0.02820 2.45182 D131 -1.75980 0.00009 0.00702 0.01415 0.02126 -1.73854 D132 -2.86267 0.00020 0.00060 0.00263 0.00319 -2.85948 D133 -0.77922 0.00035 0.00522 0.00002 0.00514 -0.77408 D134 1.32054 0.00062 -0.00835 0.00658 -0.00180 1.31874 D135 -3.13958 0.00118 0.00756 0.01737 0.02496 -3.11462 D136 0.00149 0.00073 0.00756 0.01737 0.02496 0.02646 D137 3.13262 -0.00073 -0.00016 0.00404 0.00388 3.13650 D138 3.13927 -0.00005 -0.00728 -0.01642 -0.02370 3.11557 D139 -0.01025 0.00031 -0.00744 -0.01238 -0.01982 -0.03007 D140 3.12661 0.00262 -0.00418 0.00244 -0.00173 3.12488 D141 -3.13303 -0.00267 0.00013 -0.00395 -0.00381 -3.13684 D142 -0.00720 0.00227 -0.00405 -0.00151 -0.00554 -0.01275 D143 0.01583 0.00550 0.00440 -0.00259 0.00182 0.01765 D144 -3.12527 -0.00096 0.00440 -0.00259 0.00182 -3.12345 D145 3.13885 0.00201 -0.00131 0.00228 0.00097 3.13982 D146 -0.00361 -0.02591 -0.00131 0.00228 0.00097 -0.00264 D147 3.13285 0.01120 -0.00351 0.00204 -0.00146 3.13139 D148 -3.13832 -0.01123 0.00136 -0.00237 -0.00100 -3.13932 D149 -0.00631 -0.01201 -0.00215 -0.00033 -0.00246 -0.00877 D150 3.12473 -0.00084 -0.00648 0.00141 -0.00503 3.11970 D151 -3.13264 -0.00089 0.00348 -0.00203 0.00144 -3.13119 D152 -0.00732 -0.00006 -0.00299 -0.00061 -0.00359 -0.01091 D153 0.01695 -0.00041 0.00667 -0.00150 0.00518 0.02214 D154 -3.12506 -0.00052 0.00667 -0.00150 0.00518 -3.11987 D155 -1.05264 0.01102 0.01148 0.01079 0.02225 -1.03039 D156 1.10621 0.01066 0.01997 0.01504 0.03505 1.14125 D157 -3.08175 0.01057 0.01864 0.01369 0.03231 -3.04944 D158 2.89476 -0.00950 0.01148 0.01079 0.02225 2.91701 D159 -1.22958 -0.00986 0.01997 0.01504 0.03505 -1.19453 D160 0.86565 -0.00995 0.01864 0.01369 0.03231 0.89796 D161 -1.11591 0.00857 -0.02610 -0.01784 -0.04397 -1.15987 D162 1.03620 0.00812 -0.01906 -0.01501 -0.03407 1.00213 D163 3.07467 0.00863 -0.02316 -0.01790 -0.04104 3.03363 D164 1.22218 -0.00926 -0.02610 -0.01784 -0.04397 1.17821 D165 -2.90890 -0.00970 -0.01906 -0.01501 -0.03407 -2.94297 D166 -0.87043 -0.00920 -0.02316 -0.01790 -0.04104 -0.91147 D167 0.42073 0.01409 0.20583 0.17431 0.38483 0.80556 D168 2.50694 -0.02598 0.20583 0.17431 0.38483 2.89177 D169 -1.66460 0.04031 0.20583 0.17431 0.38483 -1.27977 Item Value Threshold Converged? Maximum Force 0.008841 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.619850 0.001800 NO RMS Displacement 0.035513 0.001200 NO Predicted change in Energy=-7.466698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.829008 5.978298 -2.846313 2 6 0 1.082407 5.524232 -2.192654 3 1 0 1.501741 5.057840 -1.304239 4 1 0 0.439895 6.351792 -1.854503 5 6 0 0.239980 4.585485 -3.053849 6 8 0 0.255035 4.685287 -4.287161 7 7 0 -0.430214 3.633438 -2.409693 8 1 0 -0.472100 3.659737 -1.392357 9 6 0 -1.277642 2.662328 -3.096895 10 1 0 -1.658719 3.149838 -4.002513 11 6 0 -0.462871 1.433017 -3.515892 12 1 0 -1.090698 0.706067 -4.045548 13 1 0 0.284973 1.755031 -4.250113 14 6 0 0.214121 0.753958 -2.339206 15 7 0 1.434355 1.159252 -1.990372 16 1 0 1.947189 1.901463 -2.449839 17 6 0 1.874915 0.486192 -0.894855 18 1 0 2.803959 0.635640 -0.368687 19 7 0 0.895832 -0.382461 -0.531817 20 6 0 -0.149224 -0.243517 -1.406970 21 1 0 -1.038027 -0.854015 -1.386009 22 6 0 -2.408635 2.253733 -2.160119 23 8 0 -2.468132 2.707486 -1.015922 24 7 0 -3.303889 1.402468 -2.646034 25 1 0 -3.201019 0.991588 -3.564145 26 6 0 -4.447239 0.954552 -1.862128 27 1 0 -4.300906 1.331333 -0.847150 28 1 0 -5.374624 1.414469 -2.235316 29 6 0 -4.563220 -0.562940 -1.902307 30 8 0 -3.904595 -1.225058 -2.702800 31 7 0 -5.418264 -1.090158 -1.032800 32 1 0 -6.064522 -0.520141 -0.488273 33 6 0 -5.755381 -2.512458 -0.964865 34 1 0 -5.422945 -2.963933 -1.904418 35 6 0 -5.139857 -3.199602 0.258288 36 1 0 -5.549257 -2.713172 1.150027 37 1 0 -5.469360 -4.246073 0.305216 38 6 0 -3.632686 -3.137246 0.259305 39 7 0 -2.943755 -4.183466 -0.196446 40 1 0 -3.343157 -5.056104 -0.519113 41 6 0 -1.610988 -3.925061 -0.164251 42 1 0 -0.835074 -4.614337 -0.455544 43 7 0 -1.450478 -2.673512 0.329836 44 6 0 -2.683453 -2.157305 0.600871 45 1 0 -2.809880 -1.165252 1.002079 46 6 0 -7.270380 -2.422012 -0.804042 47 8 0 -7.755525 -1.573212 -0.053304 48 7 0 -8.020860 -3.226841 -1.544963 49 1 0 -7.592683 -3.844908 -2.220233 50 6 0 -9.474545 -3.167528 -1.456079 51 1 0 -9.752648 -2.903368 -0.437053 52 1 0 -9.882166 -2.415488 -2.142000 53 1 0 -9.887168 -4.140654 -1.732141 54 1 0 -5.079508 2.839809 2.342245 55 6 0 -4.363833 3.464362 1.799312 56 1 0 -4.310803 3.170798 0.748712 57 1 0 -4.745483 4.490718 1.857393 58 6 0 -3.024854 3.411652 2.526519 59 8 0 -2.969602 3.571793 3.750739 60 7 0 -1.949638 3.199171 1.774791 61 1 0 -2.038991 3.125180 0.763442 62 6 0 -0.609568 3.142679 2.342262 63 1 0 -0.768899 3.355855 3.403784 64 6 0 0.010767 1.758312 2.142139 65 1 0 -0.017279 1.498185 1.081210 66 1 0 1.074406 1.757550 2.417838 67 6 0 -0.687950 0.684605 2.939629 68 7 0 -0.509280 -0.582454 2.578811 69 6 0 -1.252026 -1.413375 3.360756 70 1 0 -1.286131 -2.492796 3.322235 71 7 0 -1.922079 -0.644334 4.244017 72 1 0 -2.540886 -0.959936 4.977970 73 6 0 -1.595082 0.662283 4.017855 74 1 0 -2.097967 1.462284 4.543773 75 6 0 0.298849 4.171822 1.705308 76 8 0 0.527921 4.137282 0.486074 77 7 0 0.779247 5.109719 2.516308 78 1 0 0.553653 5.068871 3.500592 79 6 0 1.702824 6.131531 2.044128 80 1 0 1.597819 6.204858 0.962957 81 1 0 1.455453 7.092798 2.505025 82 1 0 2.743687 5.894081 2.294571 83 30 0 0.139146 -1.707599 0.930975 84 6 0 4.045265 -2.119855 0.373427 85 6 0 3.534572 -2.709491 -0.799877 86 6 0 4.335906 -2.731593 -1.937317 87 6 0 5.621872 -2.176520 -1.910375 88 6 0 6.199327 -1.568957 -0.771163 89 6 0 7.514493 -0.995953 -0.724426 90 6 0 7.962838 -0.422559 0.480390 91 6 0 7.162246 -0.394839 1.634379 92 6 0 5.874900 -0.959835 1.577694 93 6 0 5.370513 -1.550084 0.395795 94 7 0 8.392659 -1.020169 -1.976618 95 6 0 8.769972 -2.150944 -2.196644 96 6 0 7.892959 -0.188029 -2.890911 97 16 0 3.095809 -2.069417 1.798105 98 8 0 2.886472 -0.643481 2.196639 99 8 0 3.806078 -2.811777 2.886205 100 7 0 1.772730 -2.714740 1.534996 101 1 0 1.935757 -3.619859 1.027265 102 1 0 6.901931 -0.425730 -3.352577 103 1 0 7.802412 0.846967 -2.515795 104 1 0 8.581800 -0.113105 -3.759550 105 1 0 9.360238 -2.621806 -1.374786 106 1 0 8.038599 -2.980053 -2.478132 107 1 0 9.494945 -2.203873 -3.052077 108 1 0 5.279649 -0.949053 2.479166 109 1 0 7.528737 0.043456 2.557437 110 1 0 8.965999 0.001986 0.482774 111 1 0 6.183610 -2.249456 -2.830128 112 1 0 3.979660 -3.181722 -2.860896 113 1 0 2.536896 -3.127184 -0.868458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480319 0.0253556 0.0224989 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.7368338282 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.20737411 A.U. after 11 cycles Convg = 0.5479D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003210041 0.001972909 0.002611878 2 6 -0.009890283 -0.007133549 -0.009234466 3 1 0.001970775 0.001508049 0.000060601 4 1 0.001413126 -0.000273691 0.001908385 5 6 -0.009940319 0.037432081 -0.026248953 6 8 0.001955838 -0.007637484 0.006820677 7 7 0.014671541 -0.029011950 0.019396209 8 1 0.000959207 0.000354930 -0.000076609 9 6 -0.011350179 0.009927611 0.002052076 10 1 0.000672726 -0.002206112 0.000273240 11 6 0.018082459 -0.000235547 0.004189152 12 1 -0.000600754 -0.000589724 0.000786946 13 1 -0.001374414 0.000479159 0.001868345 14 6 0.009764726 -0.044793079 -0.016913605 15 7 -0.000960767 0.036712135 0.027200023 16 1 -0.000120610 -0.000149030 -0.000121329 17 6 0.009779091 -0.035477832 0.005706787 18 1 0.000282115 0.000373220 -0.000282434 19 7 -0.001209318 0.002518962 0.004620062 20 6 -0.019744998 0.031126333 -0.035297447 21 1 -0.001183633 -0.000203615 -0.001254511 22 6 -0.016634396 0.016492137 0.004159578 23 8 -0.001265303 -0.004279831 0.004088662 24 7 0.010424352 -0.026575838 -0.006400175 25 1 0.000010471 0.000813278 0.000253444 26 6 -0.007130286 0.005186771 -0.003028611 27 1 0.001675412 -0.000709310 0.000803921 28 1 0.001605110 0.000079091 -0.000492617 29 6 0.002671822 0.019291150 -0.015096238 30 8 0.004151947 0.003257134 0.000223751 31 7 0.002042238 -0.010589149 0.020747734 32 1 -0.000666668 0.002927774 -0.000111768 33 6 -0.016464976 0.001171203 -0.011398762 34 1 0.001415289 -0.002597206 0.000927698 35 6 -0.004742133 0.008801371 0.008388078 36 1 -0.000164677 0.001285444 0.000428318 37 1 0.000081072 0.000673126 -0.000990746 38 6 -0.045785166 -0.013569580 0.005111604 39 7 0.036833451 0.027973800 -0.000731384 40 1 -0.000289884 -0.000444099 -0.000085545 41 6 -0.027034012 -0.000634600 0.004605410 42 1 -0.000223407 0.000596793 -0.000193041 43 7 0.025205180 0.002599966 -0.002487166 44 6 0.021698552 -0.030220410 -0.008837467 45 1 -0.000224395 -0.002386889 -0.000385949 46 6 -0.006571792 -0.004648311 -0.000490184 47 8 -0.000172372 0.002739359 0.007200515 48 7 0.013594622 -0.012061585 -0.006284302 49 1 0.000059590 -0.000259211 0.000133812 50 6 0.003392441 -0.003159605 -0.006447409 51 1 0.000379438 -0.001162464 0.000248108 52 1 -0.000943564 0.000385848 0.000995199 53 1 -0.000300740 -0.000755244 0.001795072 54 1 0.001192842 0.000382955 -0.000450266 55 6 -0.003227153 0.000821998 0.001445212 56 1 0.000429417 0.000768699 0.000085407 57 1 0.000595766 0.000421684 -0.000272202 58 6 -0.017588348 -0.024970186 0.012146750 59 8 0.002179867 -0.001300772 0.001436354 60 7 0.013476673 0.025100287 -0.016134183 61 1 0.000088256 -0.000245060 0.001232040 62 6 0.001309531 -0.008597955 0.006376736 63 1 0.001489084 0.003557258 0.001198497 64 6 -0.001394726 -0.004503408 0.012902254 65 1 -0.000733320 -0.001045296 -0.000040622 66 1 -0.000856743 -0.000377180 0.000527551 67 6 -0.026246959 -0.019437420 0.011499998 68 7 0.077391472 -0.025247309 -0.003520632 69 6 -0.019356995 0.019128498 -0.006586082 70 1 -0.001793669 0.001765943 0.000381825 71 7 0.004301373 0.003180420 -0.000826408 72 1 0.001021070 -0.000091385 0.001030702 73 6 -0.017224187 0.015508823 -0.013482796 74 1 -0.000843237 0.003189411 0.000340257 75 6 0.003940977 -0.008686009 -0.019221549 76 8 0.003212337 -0.001647357 0.004419451 77 7 -0.009317528 0.012776229 0.007417946 78 1 -0.000403446 0.000420406 -0.000048872 79 6 -0.005945265 0.001507586 0.003153113 80 1 -0.000514035 0.000646277 -0.000044636 81 1 0.000273271 -0.000676622 -0.000925959 82 1 0.001852224 -0.000918142 -0.000272749 83 30 -0.012054616 0.045718610 0.020833662 84 6 0.022786340 0.019015873 -0.041789597 85 6 -0.013158265 0.008633474 0.018247493 86 6 -0.001118682 0.028282082 -0.002403123 87 6 0.012468714 -0.014737800 -0.016560601 88 6 0.001920422 -0.005983629 -0.002442935 89 6 -0.008928093 0.010099020 0.004405977 90 6 0.014205010 0.009262659 -0.025955058 91 6 0.010581521 -0.027776985 -0.011759620 92 6 -0.010861382 0.026351534 0.014888770 93 6 -0.005447353 -0.003329119 0.010962717 94 7 -0.250975209 -0.063443128 0.105313126 95 6 0.310717968 0.047823204 0.006474175 96 6 -0.054210363 0.007013725 -0.102981760 97 16 -0.053212341 0.072599588 0.111349128 98 8 0.003382336 -0.004880508 -0.020958189 99 8 0.005941579 0.005048475 -0.023007341 100 7 0.051802100 -0.115604135 -0.063460611 101 1 -0.020143260 -0.005197639 0.015628297 102 1 0.001476835 0.003129572 0.004752433 103 1 0.004281400 -0.001258683 0.001662212 104 1 0.000013876 -0.002232859 0.003692635 105 1 -0.004764996 -0.003014820 -0.003646953 106 1 -0.007368125 0.003262495 0.000844615 107 1 -0.004360442 -0.003376926 0.002208711 108 1 0.000174848 -0.000354630 -0.000618193 109 1 0.000337766 -0.000108210 -0.000728052 110 1 -0.000301959 -0.001499647 0.000708324 111 1 -0.000775586 0.000792337 0.000686666 112 1 -0.000577465 -0.000128116 0.001063723 113 1 -0.002154707 -0.000452877 0.004107658 ------------------------------------------------------------------- Cartesian Forces: Max 0.310717968 RMS 0.028787679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.294412271 RMS 0.022041413 Search for a local minimum. Step number 6 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.20D+00 RLast= 9.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00406 0.00434 0.00711 0.00933 0.00956 Eigenvalues --- 0.01615 0.01633 0.01689 0.01727 0.01770 Eigenvalues --- 0.01811 0.01824 0.01917 0.01943 0.01947 Eigenvalues --- 0.01981 0.02003 0.02012 0.02013 0.02077 Eigenvalues --- 0.02082 0.02095 0.02145 0.02242 0.02269 Eigenvalues --- 0.02269 0.02427 0.02428 0.02531 0.02612 Eigenvalues --- 0.02778 0.04149 0.04182 0.04624 0.04825 Eigenvalues --- 0.05747 0.05809 0.05835 0.05886 0.05964 Eigenvalues --- 0.06259 0.06727 0.06781 0.07034 0.07310 Eigenvalues --- 0.07381 0.07528 0.07602 0.07677 0.07734 Eigenvalues --- 0.07885 0.07971 0.08253 0.08823 0.09342 Eigenvalues --- 0.09368 0.09510 0.09633 0.09707 0.09723 Eigenvalues --- 0.09742 0.10197 0.10514 0.15506 0.15526 Eigenvalues --- 0.15749 0.15788 0.15934 0.15946 0.15959 Eigenvalues --- 0.15961 0.15971 0.15972 0.15978 0.15982 Eigenvalues --- 0.15988 0.15990 0.15993 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16144 Eigenvalues --- 0.16760 0.19108 0.26877 0.34617 0.34708 Eigenvalues --- 0.34758 0.34775 0.34777 0.34788 0.34796 Eigenvalues --- 0.34797 0.34803 0.34804 0.34816 0.34821 Eigenvalues --- 0.34824 0.34831 0.34841 0.34844 0.34852 Eigenvalues --- 0.34869 0.34891 0.35004 0.35047 0.35112 Eigenvalues --- 0.35710 0.35875 0.35955 0.36197 0.36227 Eigenvalues --- 0.36398 0.40221 0.42735 0.45750 0.45821 Eigenvalues --- 0.45895 0.45942 0.45949 0.45975 0.46010 Eigenvalues --- 0.46439 0.53323 0.53353 0.53369 0.53380 Eigenvalues --- 0.53396 0.53404 0.53407 0.53422 0.53438 Eigenvalues --- 0.53448 0.53842 0.560291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.39169845D-03. Quartic linear search produced a step of 0.44334. Iteration 1 RMS(Cart)= 0.02131105 RMS(Int)= 0.00722569 Iteration 2 RMS(Cart)= 0.00668606 RMS(Int)= 0.00252527 Iteration 3 RMS(Cart)= 0.00017574 RMS(Int)= 0.00250454 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00250453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00030 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00253 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00293 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01697 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03402 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02745 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00389 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00616 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00738 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01679 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02643 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01431 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01056 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00639 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01077 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01515 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00189 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00642 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00772 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03646 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01623 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00415 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02970 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02839 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01281 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02547 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00865 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00432 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00528 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 -0.00109 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02382 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02143 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03575 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01326 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01519 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00240 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00039 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00471 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00167 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00659 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02536 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00538 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00145 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00463 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00497 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00268 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02010 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01242 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00397 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00201 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00145 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00117 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.00946 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01676 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01457 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 -0.00090 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00668 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00954 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01186 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00908 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03756 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01373 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00386 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.02960 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02959 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00041 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01966 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 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2.48780 D66 -0.70944 0.00026 0.00266 -0.00096 0.00188 -0.70756 D67 0.44741 0.00032 0.00386 -0.00451 -0.00049 0.44693 D68 -2.74795 0.00026 0.00386 -0.00451 -0.00049 -2.74844 D69 -0.04585 0.00093 0.00064 0.00195 0.00206 -0.04379 D70 3.13557 -0.00005 0.00064 0.00195 0.00206 3.13762 D71 0.04590 0.00000 0.00061 0.00111 0.00048 0.04639 D72 3.13846 0.00021 0.00061 0.00111 0.00048 3.13894 D73 3.11398 -0.00030 0.00279 0.00548 0.00731 3.12129 D74 -0.02167 0.00003 0.00216 0.00358 0.00530 -0.01637 D75 -3.13454 0.00081 -0.00063 -0.00189 -0.00201 -3.13655 D76 -3.11402 -0.00029 -0.00281 -0.00574 -0.00755 -3.12157 D77 -0.16124 -0.00078 -0.00281 -0.00574 -0.00755 -0.16879 D78 -3.13798 0.00024 -0.00057 -0.00096 -0.00042 -3.13840 D79 0.16485 -0.00002 -0.00057 -0.00096 -0.00042 0.16443 D80 -0.19802 0.00219 -0.05362 -0.04600 -0.10303 -0.30105 D81 2.73816 0.00098 -0.05362 -0.04600 -0.10303 2.63513 D82 -0.04745 0.00202 -0.01629 -0.00187 -0.01816 -0.06560 D83 3.03019 0.00177 -0.01629 -0.00187 -0.01816 3.01204 D84 -0.56967 -0.00164 -0.01294 -0.00964 -0.02259 -0.59226 D85 1.52277 -0.00206 -0.01202 -0.01274 -0.02483 1.49794 D86 -2.68088 -0.00054 -0.01662 -0.00012 -0.01674 -2.69761 D87 2.64085 0.00100 0.00322 -0.00787 -0.00462 2.63623 D88 -1.54989 0.00057 0.00415 -0.01097 -0.00686 -1.55675 D89 0.52965 0.00210 -0.00046 0.00164 0.00123 0.53088 D90 -0.83286 -0.00035 -0.01600 -0.02751 -0.04353 -0.87639 D91 2.31816 -0.00158 -0.01600 -0.02751 -0.04353 2.27464 D92 -2.99821 0.00055 -0.01820 -0.01917 -0.03739 -3.03560 D93 0.15281 -0.00068 -0.01820 -0.01917 -0.03739 0.11542 D94 1.17335 0.00091 -0.02137 -0.01752 -0.03890 1.13445 D95 -1.95881 -0.00032 -0.02137 -0.01752 -0.03890 -1.99771 D96 0.05061 -0.00098 0.00836 -0.00414 0.00427 0.05488 D97 -3.08129 -0.00246 0.00836 -0.00414 0.00427 -3.07702 D98 -0.04647 -0.00249 -0.00068 0.00146 0.00086 -0.04561 D99 3.03268 -0.00004 -0.00894 0.00559 -0.00335 3.02933 D100 -1.16526 -0.00099 -0.00826 0.00413 -0.00421 -1.16947 D101 0.94351 -0.00254 -0.00826 0.00413 -0.00421 0.93930 D102 0.95174 -0.00578 -0.00034 -0.00418 -0.00490 0.94684 D103 2.97902 -0.00489 -0.00277 0.00078 -0.00210 2.97692 D104 2.95610 -0.00004 -0.00512 0.00942 0.00380 2.95990 D105 -1.29981 0.00085 -0.00756 0.01438 0.00660 -1.29321 D106 0.82768 0.00144 -0.00478 0.01360 0.00870 0.83638 D107 -1.18515 0.00220 -0.00034 -0.00418 -0.00490 -1.19005 D108 0.84213 0.00309 -0.00277 0.00078 -0.00210 0.84003 D109 -3.06595 -0.00171 0.00546 -0.01504 -0.00955 -3.07550 D110 0.03846 0.00334 0.00546 -0.01504 -0.00955 0.02891 D111 0.68526 -0.00046 0.00056 0.00478 0.00576 0.69102 D112 -2.39660 -0.00094 0.00056 0.00478 0.00576 -2.39083 D113 -1.31511 -0.00206 0.00261 -0.00253 0.00031 -1.31480 D114 1.88621 -0.00254 0.00261 -0.00253 0.00031 1.88652 D115 0.07703 -0.00086 0.01388 -0.02790 -0.01280 0.06423 D116 -3.00975 -0.00094 0.01388 -0.02790 -0.01280 -3.02254 D117 -3.10552 0.00267 -0.04968 0.00186 -0.04480 3.13286 D118 0.27801 -0.00244 -0.04968 0.00186 -0.04480 0.23321 D119 2.26500 0.01097 0.03465 0.03157 0.05214 2.31714 D120 -1.23272 0.02048 0.03465 0.03157 0.05214 -1.18058 D121 -3.11100 0.00060 -0.00872 0.01620 0.00843 -3.10257 D122 -0.00405 -0.00066 0.04002 0.01428 0.05206 0.04800 D123 3.10301 -0.00070 0.04875 -0.00192 0.04363 -3.13655 D124 3.02707 0.00086 -0.01164 0.02260 0.01012 3.03719 D125 3.11389 -0.00224 0.00864 -0.01592 -0.00827 3.10563 D126 -0.14797 0.00078 -0.00300 0.00669 0.00185 -0.14612 D127 0.04479 -0.00212 0.01014 0.00294 0.01309 0.05788 D128 -3.13529 0.00329 0.01014 0.00294 0.01309 -3.12220 D129 0.36642 -0.00038 0.01164 0.00843 0.02006 0.38649 D130 2.45182 -0.00035 0.01250 0.00694 0.01944 2.47126 D131 -1.73854 0.00035 0.00943 0.01407 0.02353 -1.71502 D132 -2.85948 0.00014 0.00141 0.00576 0.00716 -2.85232 D133 -0.77408 0.00017 0.00228 0.00427 0.00653 -0.76755 D134 1.31874 0.00087 -0.00080 0.01140 0.01062 1.32936 D135 -3.11462 0.00033 0.01107 -0.01653 -0.00537 -3.11999 D136 0.02646 0.00021 0.01107 -0.01653 -0.00537 0.02109 D137 3.13650 -0.00054 0.00172 -0.00560 -0.00392 3.13258 D138 3.11557 0.00038 -0.01051 0.01481 0.00434 3.11991 D139 -0.03007 0.00047 -0.00879 0.00921 0.00042 -0.02966 D140 3.12488 0.00255 -0.00077 0.00007 -0.00072 3.12416 D141 -3.13684 -0.00247 -0.00169 0.00549 0.00386 -3.13299 D142 -0.01275 0.00246 -0.00246 0.00556 0.00314 -0.00961 D143 0.01765 0.00541 0.00081 -0.00017 0.00066 0.01831 D144 -3.12345 -0.00100 0.00081 -0.00017 0.00066 -3.12279 D145 3.13982 0.00193 0.00043 0.00223 0.00266 -3.14071 D146 -0.00264 -0.02584 0.00043 0.00223 0.00266 0.00001 D147 3.13139 0.01116 -0.00065 0.00169 0.00104 3.13242 D148 -3.13932 -0.01114 -0.00044 -0.00232 -0.00276 3.14111 D149 -0.00877 -0.01190 -0.00109 -0.00064 -0.00172 -0.01049 D150 3.11970 -0.00069 -0.00223 0.00248 0.00027 3.11997 D151 -3.13119 -0.00102 0.00064 -0.00167 -0.00102 -3.13222 D152 -0.01091 0.00006 -0.00159 0.00082 -0.00076 -0.01167 D153 0.02214 -0.00037 0.00230 -0.00260 -0.00032 0.02182 D154 -3.11987 -0.00061 0.00230 -0.00260 -0.00032 -3.12019 D155 -1.03039 0.01146 0.00987 0.01906 0.02889 -1.00149 D156 1.14125 0.01010 0.01554 0.00796 0.02351 1.16477 D157 -3.04944 0.00998 0.01432 0.00664 0.02097 -3.02847 D158 2.91701 -0.00883 0.00987 0.01906 0.02889 2.94591 D159 -1.19453 -0.01019 0.01554 0.00796 0.02351 -1.17102 D160 0.89796 -0.01031 0.01432 0.00664 0.02097 0.91893 D161 -1.15987 0.00891 -0.01949 -0.01235 -0.03185 -1.19172 D162 1.00213 0.00779 -0.01510 -0.02064 -0.03572 0.96641 D163 3.03363 0.00895 -0.01820 -0.01190 -0.03010 3.00353 D164 1.17821 -0.00889 -0.01949 -0.01235 -0.03185 1.14636 D165 -2.94297 -0.01001 -0.01510 -0.02064 -0.03572 -2.97869 D166 -0.91147 -0.00885 -0.01820 -0.01190 -0.03010 -0.94157 D167 0.80556 0.01086 0.17061 0.11934 0.29315 1.09871 D168 2.89177 -0.02647 0.17061 0.11934 0.29315 -3.09827 D169 -1.27977 0.03866 0.17061 0.11934 0.29315 -0.98662 Item Value Threshold Converged? Maximum Force 0.016358 0.000450 NO RMS Force 0.001748 0.000300 NO Maximum Displacement 0.533291 0.001800 NO RMS Displacement 0.026942 0.001200 NO Predicted change in Energy=-3.827001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.835973 5.976069 -2.837591 2 6 0 1.082259 5.526078 -2.189456 3 1 0 1.504387 5.047421 -1.308152 4 1 0 0.444047 6.350835 -1.837758 5 6 0 0.239671 4.587979 -3.051200 6 8 0 0.254534 4.688678 -4.284441 7 7 0 -0.430443 3.635480 -2.407630 8 1 0 -0.480177 3.664711 -1.391029 9 6 0 -1.278004 2.664891 -3.095404 10 1 0 -1.665882 3.149665 -3.999500 11 6 0 -0.463330 1.435865 -3.515425 12 1 0 -1.093367 0.709495 -4.043000 13 1 0 0.284978 1.760143 -4.247048 14 6 0 0.213833 0.755934 -2.339340 15 7 0 1.434132 1.160945 -1.990405 16 1 0 1.944077 1.907054 -2.446704 17 6 0 1.874849 0.487077 -0.895448 18 1 0 2.801830 0.640776 -0.366862 19 7 0 0.895802 -0.381817 -0.532887 20 6 0 -0.149389 -0.242211 -1.407773 21 1 0 -1.035401 -0.857088 -1.396190 22 6 0 -2.408859 2.255642 -2.158746 23 8 0 -2.468163 2.708564 -1.014210 24 7 0 -3.304210 1.404752 -2.645139 25 1 0 -3.191164 0.982711 -3.556970 26 6 0 -4.447447 0.956294 -1.861378 27 1 0 -4.301276 1.323968 -0.843075 28 1 0 -5.374981 1.415180 -2.233832 29 6 0 -4.563472 -0.561166 -1.902643 30 8 0 -3.904990 -1.222717 -2.703721 31 7 0 -5.418390 -1.088995 -1.033383 32 1 0 -6.070824 -0.513062 -0.503017 33 6 0 -5.755531 -2.511336 -0.966430 34 1 0 -5.431039 -2.970352 -1.904878 35 6 0 -5.139830 -3.199385 0.256126 36 1 0 -5.543629 -2.710654 1.149175 37 1 0 -5.470462 -4.245026 0.301802 38 6 0 -3.632658 -3.137067 0.256948 39 7 0 -2.943824 -4.182971 -0.199673 40 1 0 -3.345123 -5.054064 -0.524115 41 6 0 -1.611046 -3.924622 -0.167502 42 1 0 -0.833813 -4.609932 -0.464941 43 7 0 -1.450427 -2.673437 0.327470 44 6 0 -2.683346 -2.157397 0.599077 45 1 0 -2.816837 -1.166687 1.001399 46 6 0 -7.270503 -2.420970 -0.805301 47 8 0 -7.755508 -1.572705 -0.053869 48 7 0 -8.021119 -3.225242 -1.546688 49 1 0 -7.593710 -3.831252 -2.233299 50 6 0 -9.474790 -3.165958 -1.457531 51 1 0 -9.754668 -2.925141 -0.432869 52 1 0 -9.881703 -2.396396 -2.123973 53 1 0 -9.890459 -4.132727 -1.750294 54 1 0 -5.067015 2.803644 2.318406 55 6 0 -4.363399 3.463437 1.801875 56 1 0 -4.298827 3.205484 0.742508 57 1 0 -4.765043 4.478966 1.894296 58 6 0 -3.024306 3.410165 2.528831 59 8 0 -2.968855 3.569414 3.753158 60 7 0 -1.949214 3.198205 1.776778 61 1 0 -2.038796 3.128811 0.765930 62 6 0 -0.609055 3.141268 2.343995 63 1 0 -0.757760 3.351784 3.407295 64 6 0 0.011213 1.757031 2.142766 65 1 0 -0.023204 1.498806 1.081384 66 1 0 1.074472 1.757621 2.416310 67 6 0 -0.687403 0.682762 2.939586 68 7 0 -0.508821 -0.584038 2.577818 69 6 0 -1.251463 -1.415511 3.359275 70 1 0 -1.314271 -2.490686 3.294604 71 7 0 -1.921358 -0.647096 4.243202 72 1 0 -2.534739 -0.965453 4.981123 73 6 0 -1.594364 0.659677 4.017939 74 1 0 -2.086153 1.464181 4.547293 75 6 0 0.299286 4.170852 1.707646 76 8 0 0.528164 4.137194 0.488350 77 7 0 0.779835 5.108147 2.519252 78 1 0 0.564517 5.061214 3.505542 79 6 0 1.703362 6.130279 2.047669 80 1 0 1.585770 6.221160 0.969139 81 1 0 1.468385 7.086446 2.524390 82 1 0 2.744483 5.876086 2.279489 83 30 0 0.139316 -1.708000 0.929060 84 6 0 4.045337 -2.119945 0.370593 85 6 0 3.534443 -2.708715 -0.803059 86 6 0 4.335596 -2.730009 -1.940641 87 6 0 5.621580 -2.174987 -1.913499 88 6 0 6.199231 -1.568267 -0.773938 89 6 0 7.514418 -0.995330 -0.726992 90 6 0 7.962968 -0.422823 0.478169 91 6 0 7.162560 -0.395923 1.632305 92 6 0 5.875191 -0.960846 1.575413 93 6 0 5.370602 -1.550223 0.393165 94 7 0 8.392385 -1.018655 -1.979340 95 6 0 8.769635 -2.149279 -2.200249 96 6 0 7.892560 -0.185838 -2.892948 97 16 0 3.096107 -2.070521 1.795458 98 8 0 2.886868 -0.644870 2.195062 99 8 0 3.806531 -2.813690 2.882905 100 7 0 1.772971 -2.715620 1.532089 101 1 0 1.940845 -3.741780 1.291195 102 1 0 6.919469 -0.449623 -3.367587 103 1 0 7.770950 0.834913 -2.502332 104 1 0 8.594134 -0.087456 -3.744007 105 1 0 9.331630 -2.623062 -1.367912 106 1 0 8.031193 -2.958730 -2.502250 107 1 0 9.508118 -2.196027 -3.039202 108 1 0 5.279888 -0.951392 2.473942 109 1 0 7.528436 0.041554 2.552708 110 1 0 8.961933 0.003635 0.483267 111 1 0 6.185863 -2.245434 -2.829011 112 1 0 3.980103 -3.181832 -2.860183 113 1 0 2.535394 -3.121229 -0.837735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480304 0.0253558 0.0224988 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.4025310782 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21203910 A.U. after 11 cycles Convg = 0.3817D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002489843 0.001348120 0.001845593 2 6 -0.008063970 -0.006513419 -0.007208660 3 1 0.001390120 0.001322207 0.000088753 4 1 0.001426249 -0.000074720 0.001289578 5 6 -0.010861384 0.037418924 -0.027050635 6 8 0.002233825 -0.007578179 0.006918510 7 7 0.014800016 -0.029354819 0.018903519 8 1 0.000951373 0.000603867 0.000233759 9 6 -0.011259932 0.009234799 0.002154832 10 1 0.000530362 -0.001530691 0.000214142 11 6 0.017692983 -0.000606911 0.004789543 12 1 -0.000411798 -0.000208789 0.000434238 13 1 -0.001027542 0.000580163 0.001315523 14 6 0.009727544 -0.044598336 -0.016676512 15 7 -0.001196293 0.036486965 0.027149960 16 1 -0.000001937 -0.000020605 -0.000065753 17 6 0.009370365 -0.035506887 0.005732922 18 1 0.000532452 0.000377924 -0.000250503 19 7 -0.000819062 0.002380323 0.005167827 20 6 -0.019481781 0.031179699 -0.035864922 21 1 -0.001291043 -0.000268494 -0.000683240 22 6 -0.016378795 0.016648308 0.004802469 23 8 -0.001601325 -0.004362460 0.003991176 24 7 0.010335515 -0.026419305 -0.006125475 25 1 -0.000062767 0.000368555 0.000072569 26 6 -0.006152581 0.005091404 -0.002439584 27 1 0.000974759 -0.000366029 0.000341365 28 1 0.001168806 -0.000009757 -0.000506565 29 6 0.003409028 0.019540581 -0.015980872 30 8 0.004203150 0.003490130 0.000398824 31 7 0.001950256 -0.010006120 0.019728306 32 1 -0.000109805 0.002365853 0.000804103 33 6 -0.016540857 -0.000033468 -0.011039383 34 1 0.000824291 -0.001589286 0.000729769 35 6 -0.005325915 0.009390897 0.008473281 36 1 -0.000023157 0.000710605 0.000207577 37 1 0.000211196 0.000510079 -0.000708876 38 6 -0.045282069 -0.013363166 0.004889098 39 7 0.036794812 0.027787918 -0.000844022 40 1 -0.000142270 -0.000251642 -0.000078758 41 6 -0.027015021 -0.000310290 0.004422610 42 1 -0.000216469 0.000477243 -0.000079696 43 7 0.024646602 0.002334955 -0.002403827 44 6 0.021779629 -0.031108797 -0.008916940 45 1 -0.000141769 -0.001657474 -0.000287113 46 6 -0.007203508 -0.004615260 -0.000158876 47 8 -0.000010994 0.002445508 0.007195588 48 7 0.013838779 -0.012232052 -0.006531849 49 1 0.000228692 -0.000357252 0.000326921 50 6 0.002734280 -0.003447739 -0.005580489 51 1 0.000275359 -0.000796430 0.000238634 52 1 -0.000614220 0.000310967 0.000771856 53 1 -0.000120034 -0.000423944 0.001236799 54 1 0.000922424 0.000269867 -0.000380594 55 6 -0.002211312 0.001324097 0.001153360 56 1 0.000288270 0.000419481 -0.000068351 57 1 0.000438069 0.000343201 -0.000187248 58 6 -0.018354685 -0.024936980 0.012504192 59 8 0.002431464 -0.001338661 0.001472023 60 7 0.012964631 0.025068620 -0.014769927 61 1 0.000427833 -0.000055502 0.000672772 62 6 0.001720189 -0.007759246 0.006727407 63 1 0.001021460 0.002435006 0.000709178 64 6 -0.001521107 -0.005249593 0.011981321 65 1 -0.000512051 -0.000609306 0.000181042 66 1 -0.000499421 0.000038358 0.000614547 67 6 -0.026075406 -0.019217332 0.012034343 68 7 0.077465763 -0.025855165 -0.003956331 69 6 -0.020798437 0.019227105 -0.007942045 70 1 -0.000710228 0.001980426 0.001595675 71 7 0.004195602 0.002574123 -0.000417285 72 1 0.000790471 0.000013913 0.000570600 73 6 -0.017329945 0.016743042 -0.013419094 74 1 -0.000530178 0.002410563 0.000575604 75 6 0.004191277 -0.008600476 -0.019340093 76 8 0.002926058 -0.001738884 0.004412722 77 7 -0.009490873 0.012547695 0.007176815 78 1 -0.000462219 0.000152676 -0.000148435 79 6 -0.005092262 0.001591555 0.003118948 80 1 -0.000289456 0.000406475 -0.000115272 81 1 0.000189837 -0.000427454 -0.000547996 82 1 0.001141283 -0.000517935 -0.000359870 83 30 -0.009869517 0.045999465 0.020088278 84 6 0.021838039 0.021504272 -0.041322846 85 6 -0.014962522 0.008319352 0.021821966 86 6 -0.001703295 0.027425889 -0.001101227 87 6 0.011536609 -0.015458306 -0.014987826 88 6 0.001711434 -0.006153764 -0.002016179 89 6 -0.008704556 0.010023049 0.004068807 90 6 0.014226260 0.007241350 -0.025972905 91 6 0.011510213 -0.028587275 -0.013236601 92 6 -0.010147644 0.027410726 0.013462785 93 6 -0.005589151 -0.003086892 0.011018186 94 7 -0.252855869 -0.061863797 0.107203093 95 6 0.305817808 0.045377947 0.005214763 96 6 -0.051073227 0.006300797 -0.099279280 97 16 -0.053163747 0.072126564 0.108765052 98 8 0.004016670 -0.005090900 -0.023201100 99 8 0.007305316 0.003932508 -0.022673479 100 7 0.063347176 -0.115790348 -0.049524903 101 1 -0.034914884 -0.003545302 0.004201025 102 1 0.000755218 0.001459212 0.002388136 103 1 0.001615432 -0.000790805 0.001099492 104 1 0.000255901 -0.000807555 0.001708091 105 1 -0.002737761 -0.001900958 -0.001815049 106 1 -0.004358769 0.002714920 0.000822890 107 1 -0.002696948 -0.001949681 0.001119936 108 1 -0.000513040 -0.001234968 0.000710985 109 1 -0.000640766 0.000488225 0.000879652 110 1 -0.000365003 0.000643495 0.000655408 111 1 0.000069515 0.001184217 -0.000769234 112 1 0.000405620 -0.000573888 -0.000778229 113 1 -0.000515546 -0.001350895 0.002215215 ------------------------------------------------------------------- Cartesian Forces: Max 0.305817808 RMS 0.028608377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.296126831 RMS 0.022100869 Search for a local minimum. Step number 7 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.22D+00 RLast= 6.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00406 0.00433 0.00783 0.00935 0.00968 Eigenvalues --- 0.01618 0.01634 0.01692 0.01715 0.01769 Eigenvalues --- 0.01816 0.01820 0.01922 0.01945 0.01946 Eigenvalues --- 0.01982 0.02003 0.02013 0.02016 0.02072 Eigenvalues --- 0.02079 0.02090 0.02146 0.02243 0.02265 Eigenvalues --- 0.02268 0.02428 0.02428 0.02542 0.02615 Eigenvalues --- 0.02783 0.04140 0.04187 0.04632 0.04770 Eigenvalues --- 0.05732 0.05774 0.05839 0.05862 0.05945 Eigenvalues --- 0.06240 0.06736 0.06772 0.07031 0.07380 Eigenvalues --- 0.07409 0.07460 0.07521 0.07589 0.07664 Eigenvalues --- 0.07730 0.08034 0.08266 0.08835 0.09320 Eigenvalues --- 0.09341 0.09419 0.09497 0.09644 0.09696 Eigenvalues --- 0.09737 0.09759 0.10204 0.14793 0.15487 Eigenvalues --- 0.15533 0.15720 0.15829 0.15915 0.15929 Eigenvalues --- 0.15941 0.15948 0.15951 0.15971 0.15979 Eigenvalues --- 0.15986 0.15994 0.15996 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16016 0.16018 Eigenvalues --- 0.16166 0.17725 0.26884 0.34616 0.34700 Eigenvalues --- 0.34736 0.34766 0.34776 0.34778 0.34788 Eigenvalues --- 0.34796 0.34800 0.34804 0.34805 0.34821 Eigenvalues --- 0.34823 0.34830 0.34833 0.34841 0.34844 Eigenvalues --- 0.34860 0.34874 0.35004 0.35041 0.35111 Eigenvalues --- 0.35701 0.35875 0.35955 0.36197 0.36227 Eigenvalues --- 0.36397 0.39914 0.40330 0.45750 0.45813 Eigenvalues --- 0.45895 0.45942 0.45949 0.45975 0.46010 Eigenvalues --- 0.46436 0.53024 0.53344 0.53360 0.53369 Eigenvalues --- 0.53383 0.53403 0.53406 0.53423 0.53426 Eigenvalues --- 0.53438 0.53451 0.556961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.55410614D-03. Quartic linear search produced a step of 0.54188. Iteration 1 RMS(Cart)= 0.02117818 RMS(Int)= 0.00266336 Iteration 2 RMS(Cart)= 0.00181228 RMS(Int)= 0.00166486 Iteration 3 RMS(Cart)= 0.00002763 RMS(Int)= 0.00166357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00166357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00033 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00256 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00285 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01709 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03417 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02768 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00402 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00622 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00744 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01687 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02656 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01428 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01063 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00654 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01083 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01523 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00176 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00618 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00778 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03647 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01618 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00421 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02970 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02838 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01294 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02542 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00876 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00465 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00546 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 -0.00026 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02379 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02137 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03545 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01324 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01526 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00259 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00054 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00474 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00165 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00672 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02579 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00526 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00180 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00493 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00501 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00299 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02042 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01277 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00401 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00211 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00145 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00168 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.00989 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01695 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01512 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 -0.00050 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00679 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00953 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01161 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00904 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03757 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01375 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00379 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.02976 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02966 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00048 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01968 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 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0.00000 0.00000 2.87805 Z85 27.58622 0.02582 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00007 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02488 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00373 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01154 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01458 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01518 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00109 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00621 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00381 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02663 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00793 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00855 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01504 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00424 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02643 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01000 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02600 0.00000 0.00000 0.00000 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0.00588 -0.00397 3.00807 D84 -0.59226 -0.00159 -0.01224 -0.00788 -0.02013 -0.61239 D85 1.49794 -0.00185 -0.01346 -0.00991 -0.02339 1.47455 D86 -2.69761 -0.00080 -0.00907 0.00003 -0.00903 -2.70665 D87 2.63623 0.00106 -0.00250 -0.01386 -0.01636 2.61988 D88 -1.55675 0.00080 -0.00372 -0.01589 -0.01963 -1.57638 D89 0.53088 0.00184 0.00067 -0.00595 -0.00527 0.52561 D90 -0.87639 -0.00003 -0.02359 -0.03261 -0.05620 -0.93259 D91 2.27464 -0.00141 -0.02359 -0.03261 -0.05620 2.21844 D92 -3.03560 0.00063 -0.02026 -0.02561 -0.04589 -3.08149 D93 0.11542 -0.00075 -0.02026 -0.02561 -0.04589 0.06954 D94 1.13445 0.00087 -0.02108 -0.02416 -0.04524 1.08922 D95 -1.99771 -0.00051 -0.02108 -0.02416 -0.04524 -2.04295 D96 0.05488 -0.00091 0.00231 -0.00769 -0.00534 0.04954 D97 -3.07702 -0.00255 0.00231 -0.00769 -0.00534 -3.08236 D98 -0.04561 -0.00255 0.00047 0.00073 0.00125 -0.04436 D99 3.02933 -0.00010 -0.00181 0.00841 0.00660 3.03593 D100 -1.16947 -0.00080 -0.00228 0.00768 0.00535 -1.16412 D101 0.93930 -0.00257 -0.00228 0.00768 0.00535 0.94466 D102 0.94684 -0.00560 -0.00266 -0.00134 -0.00423 0.94261 D103 2.97692 -0.00472 -0.00114 0.00259 0.00137 2.97829 D104 2.95990 -0.00031 0.00206 0.00905 0.01078 2.97068 D105 -1.29321 0.00057 0.00358 0.01297 0.01638 -1.27683 D106 0.83638 0.00100 0.00471 0.01038 0.01501 0.85139 D107 -1.19005 0.00228 -0.00266 -0.00134 -0.00423 -1.19428 D108 0.84003 0.00316 -0.00114 0.00259 0.00137 0.84140 D109 -3.07550 -0.00116 -0.00517 -0.01110 -0.01624 -3.09174 D110 0.02891 0.00362 -0.00517 -0.01110 -0.01624 0.01267 D111 0.69102 -0.00065 0.00312 0.00151 0.00491 0.69593 D112 -2.39083 -0.00131 0.00312 0.00151 0.00491 -2.38593 D113 -1.31480 -0.00198 0.00017 -0.00342 -0.00312 -1.31793 D114 1.88652 -0.00264 0.00017 -0.00342 -0.00312 1.88340 D115 0.06423 -0.00041 -0.00693 -0.03081 -0.03679 0.02744 D116 -3.02254 -0.00066 -0.00693 -0.03081 -0.03679 -3.05933 D117 3.13286 0.00346 -0.02428 0.03034 0.00798 3.14084 D118 0.23321 -0.00161 -0.02428 0.03034 0.00798 0.24119 D119 2.31714 0.00887 0.02825 0.01594 0.03510 2.35224 D120 -1.18058 0.01879 0.02825 0.01594 0.03510 -1.14549 D121 -3.10257 0.00037 0.00457 0.02097 0.02607 -3.07650 D122 0.04800 -0.00093 0.02821 -0.00859 0.01829 0.06630 D123 -3.13655 -0.00132 0.02364 -0.02956 -0.00777 3.13886 D124 3.03719 0.00120 0.00548 0.02597 0.03121 3.06839 D125 3.10563 -0.00229 -0.00448 -0.02062 -0.02581 3.07981 D126 -0.14612 0.00079 0.00100 0.00535 0.00539 -0.14073 D127 0.05788 -0.00215 0.00709 -0.00249 0.00460 0.06248 D128 -3.12220 0.00300 0.00709 -0.00249 0.00460 -3.11760 D129 0.38649 -0.00032 0.01087 0.00898 0.01983 0.40632 D130 2.47126 -0.00033 0.01053 0.00770 0.01822 2.48948 D131 -1.71502 0.00019 0.01275 0.01359 0.02633 -1.68869 D132 -2.85232 0.00025 0.00388 0.01171 0.01560 -2.83673 D133 -0.76755 0.00024 0.00354 0.01043 0.01399 -0.75356 D134 1.32936 0.00075 0.00575 0.01632 0.02209 1.35145 D135 -3.11999 -0.00016 -0.00291 -0.01753 -0.02006 -3.14004 D136 0.02109 0.00037 -0.00291 -0.01753 -0.02006 0.00103 D137 3.13258 -0.00012 -0.00213 -0.00051 -0.00280 3.12978 D138 3.11991 0.00062 0.00235 0.01698 0.01973 3.13964 D139 -0.02966 0.00053 0.00023 0.01647 0.01694 -0.01272 D140 3.12416 0.00245 -0.00039 0.00320 0.00284 3.12700 D141 -3.13299 -0.00231 0.00209 0.00051 0.00276 -3.13022 D142 -0.00961 0.00253 0.00170 0.00371 0.00560 -0.00400 D143 0.01831 0.00544 0.00036 -0.00334 -0.00301 0.01530 D144 -3.12279 -0.00106 0.00036 -0.00334 -0.00301 -3.12580 D145 -3.14071 0.00194 0.00144 0.00005 0.00149 -3.13922 D146 0.00001 -0.02591 0.00144 0.00005 0.00149 0.00150 D147 3.13242 0.01117 0.00056 0.00134 0.00191 3.13433 D148 3.14111 -0.01109 -0.00149 -0.00005 -0.00153 3.13959 D149 -0.01049 -0.01191 -0.00093 0.00129 0.00038 -0.01011 D150 3.11997 -0.00064 0.00015 0.00387 0.00403 3.12400 D151 -3.13222 -0.00107 -0.00056 -0.00133 -0.00189 -3.13410 D152 -0.01167 0.00017 -0.00041 0.00254 0.00214 -0.00953 D153 0.02182 -0.00027 -0.00017 -0.00399 -0.00417 0.01765 D154 -3.12019 -0.00060 -0.00017 -0.00399 -0.00417 -3.12436 D155 -1.00149 0.01095 0.01566 0.01256 0.02818 -0.97331 D156 1.16477 0.01013 0.01274 0.00723 0.01999 1.18476 D157 -3.02847 0.01011 0.01136 0.00743 0.01881 -3.00966 D158 2.94591 -0.00927 0.01566 0.01256 0.02818 2.97409 D159 -1.17102 -0.01008 0.01274 0.00723 0.01999 -1.15102 D160 0.91893 -0.01010 0.01136 0.00743 0.01881 0.93774 D161 -1.19172 0.00894 -0.01726 -0.01104 -0.02832 -1.22005 D162 0.96641 0.00823 -0.01936 -0.01584 -0.03517 0.93124 D163 3.00353 0.00895 -0.01631 -0.01103 -0.02735 2.97618 D164 1.14636 -0.00901 -0.01726 -0.01104 -0.02832 1.11804 D165 -2.97869 -0.00971 -0.01936 -0.01584 -0.03517 -3.01386 D166 -0.94157 -0.00900 -0.01631 -0.01103 -0.02735 -0.96892 D167 1.09871 0.00732 0.15885 0.05773 0.21794 1.31665 D168 -3.09827 -0.02741 0.15885 0.05773 0.21794 -2.88033 D169 -0.98662 0.03577 0.15885 0.05773 0.21794 -0.76868 Item Value Threshold Converged? Maximum Force 0.021895 0.000450 NO RMS Force 0.001717 0.000300 NO Maximum Displacement 0.383125 0.001800 NO RMS Displacement 0.022183 0.001200 NO Predicted change in Energy=-2.534194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.850367 5.963510 -2.827935 2 6 0 1.082749 5.527445 -2.186950 3 1 0 1.514577 5.028855 -1.319594 4 1 0 0.454677 6.346818 -1.812794 5 6 0 0.239907 4.589999 -3.049155 6 8 0 0.254627 4.691443 -4.282337 7 7 0 -0.430273 3.637212 -2.406078 8 1 0 -0.472664 3.658171 -1.389171 9 6 0 -1.278071 2.667172 -3.094333 10 1 0 -1.677051 3.146712 -3.995927 11 6 0 -0.463640 1.438275 -3.515203 12 1 0 -1.092067 0.713736 -4.045795 13 1 0 0.290011 1.771885 -4.236047 14 6 0 0.213567 0.757526 -2.339618 15 7 0 1.433973 1.162137 -1.990593 16 1 0 1.943829 1.908450 -2.446676 17 6 0 1.874726 0.487537 -0.896102 18 1 0 2.804235 0.638488 -0.371054 19 7 0 0.895592 -0.381426 -0.533942 20 6 0 -0.149690 -0.241128 -1.408610 21 1 0 -1.040982 -0.848292 -1.401034 22 6 0 -2.408870 2.257529 -2.157779 23 8 0 -2.467957 2.709765 -1.012960 24 7 0 -3.304415 1.407073 -2.644573 25 1 0 -3.183700 0.977150 -3.551716 26 6 0 -4.447620 0.958316 -1.860938 27 1 0 -4.304697 1.318793 -0.840048 28 1 0 -5.375150 1.410771 -2.239265 29 6 0 -4.563885 -0.559101 -1.903109 30 8 0 -3.905607 -1.220267 -2.704673 31 7 0 -5.418774 -1.087326 -1.034062 32 1 0 -6.054920 -0.504776 -0.493863 33 6 0 -5.756126 -2.509656 -0.967928 34 1 0 -5.441823 -2.978402 -1.904079 35 6 0 -5.140375 -3.198541 0.254131 36 1 0 -5.539222 -2.710863 1.149735 37 1 0 -5.469398 -4.244405 0.293069 38 6 0 -3.633193 -3.136456 0.254799 39 7 0 -2.944580 -4.182189 -0.202544 40 1 0 -3.348153 -5.051518 -0.528984 41 6 0 -1.611757 -3.924066 -0.170387 42 1 0 -0.831586 -4.603792 -0.473511 43 7 0 -1.450882 -2.673206 0.325324 44 6 0 -2.683687 -2.157140 0.597401 45 1 0 -2.830598 -1.168821 1.000822 46 6 0 -7.271063 -2.419153 -0.806551 47 8 0 -7.755842 -1.571270 -0.054542 48 7 0 -8.021898 -3.222859 -1.548330 49 1 0 -7.596297 -3.826482 -2.238053 50 6 0 -9.475548 -3.163405 -1.458951 51 1 0 -9.757554 -2.943332 -0.429452 52 1 0 -9.881606 -2.378137 -2.106430 53 1 0 -9.894372 -4.125866 -1.760587 54 1 0 -5.049812 2.760290 2.284281 55 6 0 -4.362718 3.463222 1.803824 56 1 0 -4.283541 3.249203 0.735166 57 1 0 -4.787895 4.463706 1.934745 58 6 0 -3.023541 3.409303 2.530576 59 8 0 -2.967909 3.567800 3.754993 60 7 0 -1.948578 3.197633 1.778258 61 1 0 -2.036805 3.123987 0.768422 62 6 0 -0.608355 3.140145 2.345269 63 1 0 -0.738801 3.346914 3.410830 64 6 0 0.011674 1.755935 2.143121 65 1 0 -0.028225 1.499366 1.081826 66 1 0 1.073940 1.758739 2.418423 67 6 0 -0.687007 0.681289 2.939378 68 7 0 -0.508666 -0.585319 2.576819 69 6 0 -1.251337 -1.417150 3.357866 70 1 0 -1.307825 -2.491091 3.295647 71 7 0 -1.921000 -0.649169 4.242345 72 1 0 -2.517109 -0.974332 4.992109 73 6 0 -1.593834 0.657690 4.017833 74 1 0 -2.057040 1.469902 4.560594 75 6 0 0.300064 4.169974 1.709429 76 8 0 0.528781 4.137021 0.490084 77 7 0 0.780861 5.106703 2.521542 78 1 0 0.570629 5.059498 3.508819 79 6 0 1.704486 6.128978 2.050462 80 1 0 1.574896 6.237426 0.974663 81 1 0 1.481708 7.080077 2.541421 82 1 0 2.745084 5.856172 2.261221 83 30 0 0.139087 -1.708380 0.927297 84 6 0 4.044973 -2.120589 0.368081 85 6 0 3.533839 -2.708567 -0.805863 86 6 0 4.334842 -2.729294 -1.943561 87 6 0 5.620916 -2.174488 -1.916246 88 6 0 6.198806 -1.568549 -0.776390 89 6 0 7.514087 -0.995842 -0.729264 90 6 0 7.962879 -0.424137 0.476186 91 6 0 7.162623 -0.397814 1.630441 92 6 0 5.875159 -0.962503 1.573370 93 6 0 5.370329 -1.551085 0.390829 94 7 0 8.391891 -1.018544 -1.981739 95 6 0 8.768938 -2.149091 -2.203382 96 6 0 7.892078 -0.185095 -2.894778 97 16 0 3.095933 -2.071882 1.793096 98 8 0 2.886965 -0.646442 2.193593 99 8 0 3.806381 -2.815821 2.880002 100 7 0 1.772663 -2.716617 1.529505 101 1 0 1.892922 -3.776808 1.500620 102 1 0 6.937635 -0.472899 -3.378650 103 1 0 7.740960 0.819618 -2.488161 104 1 0 8.604879 -0.067035 -3.727372 105 1 0 9.301353 -2.620352 -1.360318 106 1 0 8.029077 -2.937987 -2.521304 107 1 0 9.516716 -2.184519 -3.025554 108 1 0 5.276880 -0.951386 2.468983 109 1 0 7.528615 0.040384 2.549029 110 1 0 8.959049 0.004087 0.486213 111 1 0 6.186548 -2.240114 -2.830082 112 1 0 3.978970 -3.182635 -2.860500 113 1 0 2.538922 -3.128859 -0.805292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480320 0.0253566 0.0225002 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.7125871062 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21503668 A.U. after 10 cycles Convg = 0.8790D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000601186 0.000285826 0.000345541 2 6 -0.003184605 -0.004230079 -0.003767068 3 1 0.000284661 0.000404894 0.000043770 4 1 0.000475020 0.000003835 0.000282543 5 6 -0.012052735 0.037111124 -0.027875208 6 8 0.002418736 -0.007629741 0.006972440 7 7 0.015176297 -0.029508857 0.018018540 8 1 0.000453247 0.000489584 0.000297330 9 6 -0.010935096 0.007763043 0.002834469 10 1 0.000149629 -0.000268912 0.000035383 11 6 0.016480891 0.000270525 0.005680506 12 1 -0.000058239 0.000085280 -0.000039326 13 1 -0.000231755 0.000312286 0.000239375 14 6 0.009722219 -0.044797999 -0.016237314 15 7 -0.001152949 0.036458051 0.027034286 16 1 0.000080813 0.000043549 -0.000021134 17 6 0.009472535 -0.035338226 0.005514445 18 1 0.000490494 0.000211859 -0.000126282 19 7 -0.000385357 0.001965229 0.005657229 20 6 -0.020131452 0.031213171 -0.036587480 21 1 -0.000765074 -0.000177259 0.000105389 22 6 -0.016240328 0.016844048 0.005680997 23 8 -0.001742438 -0.004480172 0.004002487 24 7 0.010201792 -0.026142557 -0.005658352 25 1 -0.000054155 -0.000054322 -0.000060623 26 6 -0.004620622 0.004675753 -0.002684581 27 1 0.000004363 -0.000024238 -0.000061929 28 1 0.000274102 -0.000081025 -0.000225407 29 6 0.004159020 0.020146748 -0.015919952 30 8 0.004244696 0.003359991 0.000137827 31 7 0.002988323 -0.008132902 0.018570011 32 1 0.000176719 0.000627867 0.000971608 33 6 -0.017208185 -0.001723229 -0.009959028 34 1 0.000125759 -0.000123224 0.000202547 35 6 -0.005216176 0.010197924 0.008176887 36 1 0.000071312 0.000004193 0.000017605 37 1 0.000176844 0.000101488 -0.000129752 38 6 -0.044692777 -0.012868759 0.004675821 39 7 0.036909017 0.027536972 -0.000995271 40 1 0.000019093 0.000003707 -0.000039624 41 6 -0.027130209 0.000160881 0.004253930 42 1 -0.000090909 0.000094697 0.000008913 43 7 0.023671166 0.002193311 -0.002290718 44 6 0.021964518 -0.032666636 -0.009067475 45 1 -0.000035550 -0.000249100 -0.000043369 46 6 -0.008214109 -0.004542242 0.000515397 47 8 0.000296676 0.002284076 0.007167092 48 7 0.014138765 -0.012712782 -0.006829882 49 1 0.000268856 -0.000222577 0.000370300 50 6 0.002059059 -0.003955457 -0.003623958 51 1 0.000088462 -0.000174842 0.000110426 52 1 -0.000150374 0.000092202 0.000207156 53 1 0.000010104 -0.000007216 0.000146275 54 1 0.000351446 -0.000042621 -0.000167372 55 6 -0.000450101 0.002329074 0.000196300 56 1 0.000056438 -0.000015013 -0.000076831 57 1 0.000108657 0.000033066 0.000129884 58 6 -0.019237741 -0.025037203 0.013049387 59 8 0.002621143 -0.001238325 0.001369005 60 7 0.012556834 0.025310508 -0.012692399 61 1 0.000371767 0.000001720 -0.000061199 62 6 0.002509423 -0.006379910 0.006972276 63 1 0.000170157 0.000489186 0.000171793 64 6 -0.001855760 -0.005839782 0.011493862 65 1 -0.000110374 0.000009458 0.000220724 66 1 -0.000010780 0.000328471 0.000327785 67 6 -0.025619770 -0.019506773 0.012169255 68 7 0.077156487 -0.026168808 -0.004413480 69 6 -0.022094523 0.020479873 -0.008346742 70 1 0.000323889 0.001194863 0.001653957 71 7 0.004110968 0.002145672 0.000829224 72 1 0.000158149 0.000035003 -0.000063046 73 6 -0.017473071 0.018838408 -0.012987658 74 1 0.000011060 0.000555731 0.000377301 75 6 0.004488922 -0.008677765 -0.019591585 76 8 0.002733469 -0.001643102 0.004439444 77 7 -0.009873211 0.012380951 0.006805087 78 1 -0.000307946 -0.000189016 -0.000177390 79 6 -0.003886821 0.001583117 0.002424656 80 1 -0.000075975 0.000038802 -0.000086069 81 1 0.000057746 -0.000018658 0.000048715 82 1 0.000191725 0.000013235 -0.000199642 83 30 -0.009248824 0.046072171 0.019912250 84 6 0.020969773 0.023088981 -0.041400169 85 6 -0.015748547 0.008324750 0.025478859 86 6 -0.001817512 0.026226859 -0.000706508 87 6 0.010687764 -0.015712235 -0.014322411 88 6 0.001600878 -0.006343271 -0.001591925 89 6 -0.008492325 0.010175756 0.003623922 90 6 0.014120710 0.005914692 -0.025637203 91 6 0.011928657 -0.029132597 -0.013878151 92 6 -0.010079552 0.027615332 0.012780502 93 6 -0.005963973 -0.002983183 0.011136213 94 7 -0.255521756 -0.060998973 0.109283588 95 6 0.298491821 0.043798015 0.004581532 96 6 -0.047826967 0.005718887 -0.094357693 97 16 -0.052098951 0.071374503 0.106881527 98 8 0.004044146 -0.004040826 -0.024466235 99 8 0.008022540 0.002690281 -0.021997333 100 7 0.062729763 -0.119578041 -0.039097809 101 1 -0.035755675 0.001392513 -0.004937019 102 1 0.000332371 -0.001030467 -0.000774168 103 1 -0.001506268 -0.000222313 0.000329900 104 1 0.000261343 0.001149444 -0.000861945 105 1 0.000308421 -0.000111354 0.001069222 106 1 -0.000194245 -0.000010463 -0.000171636 107 1 0.000258489 0.000747000 -0.000460937 108 1 -0.000730966 -0.001275581 0.001312333 109 1 -0.001057707 0.000678560 0.001629752 110 1 -0.000243612 0.001982137 0.000298466 111 1 0.000672693 0.001104090 -0.001407324 112 1 0.000943781 -0.000660408 -0.001727976 113 1 0.000570244 -0.001794179 -0.000369661 ------------------------------------------------------------------- Cartesian Forces: Max 0.298491821 RMS 0.028360102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298946120 RMS 0.022222062 Search for a local minimum. Step number 8 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.18D+00 RLast= 4.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00404 0.00426 0.00758 0.00936 0.00981 Eigenvalues --- 0.01608 0.01634 0.01672 0.01688 0.01775 Eigenvalues --- 0.01822 0.01826 0.01925 0.01942 0.01946 Eigenvalues --- 0.01982 0.02003 0.02012 0.02014 0.02065 Eigenvalues --- 0.02080 0.02091 0.02146 0.02241 0.02264 Eigenvalues --- 0.02268 0.02426 0.02428 0.02441 0.02614 Eigenvalues --- 0.02792 0.04146 0.04200 0.04650 0.04812 Eigenvalues --- 0.05713 0.05726 0.05849 0.05873 0.05947 Eigenvalues --- 0.06217 0.06701 0.06845 0.07043 0.07195 Eigenvalues --- 0.07432 0.07460 0.07526 0.07556 0.07661 Eigenvalues --- 0.07728 0.08135 0.08285 0.08510 0.08933 Eigenvalues --- 0.09316 0.09338 0.09476 0.09631 0.09695 Eigenvalues --- 0.09723 0.09776 0.10188 0.15396 0.15522 Eigenvalues --- 0.15636 0.15757 0.15908 0.15923 0.15930 Eigenvalues --- 0.15933 0.15945 0.15951 0.15954 0.15974 Eigenvalues --- 0.15992 0.15996 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16017 0.16086 Eigenvalues --- 0.16185 0.17872 0.26886 0.34614 0.34670 Eigenvalues --- 0.34717 0.34761 0.34775 0.34777 0.34788 Eigenvalues --- 0.34796 0.34799 0.34803 0.34805 0.34822 Eigenvalues --- 0.34823 0.34830 0.34833 0.34841 0.34845 Eigenvalues --- 0.34858 0.34872 0.35003 0.35041 0.35112 Eigenvalues --- 0.35707 0.35875 0.35955 0.36197 0.36227 Eigenvalues --- 0.36397 0.39188 0.40249 0.45751 0.45808 Eigenvalues --- 0.45895 0.45942 0.45949 0.45975 0.46010 Eigenvalues --- 0.46435 0.52293 0.53332 0.53359 0.53369 Eigenvalues --- 0.53386 0.53387 0.53404 0.53421 0.53427 Eigenvalues --- 0.53431 0.53438 0.535411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.37414217D-03. Quartic linear search produced a step of 0.52237. Iteration 1 RMS(Cart)= 0.01856716 RMS(Int)= 0.00149724 Iteration 2 RMS(Cart)= 0.00085600 RMS(Int)= 0.00094589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00038 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00248 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00271 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01720 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03417 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02783 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00417 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00629 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00748 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01673 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02695 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01382 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01069 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00693 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01100 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01531 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00122 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00580 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00787 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03683 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01603 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00428 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02973 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02838 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01311 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02538 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00876 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00452 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00565 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00026 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02402 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02139 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03490 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01331 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01539 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00303 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00060 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00480 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00180 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00686 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02615 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00505 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00235 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00508 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00527 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00313 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02055 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01290 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00407 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00214 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00149 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00294 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01043 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01656 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01595 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00041 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00662 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00933 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01102 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00902 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03763 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01368 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00385 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.02997 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02978 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00048 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01968 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00429 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00314 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02118 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00483 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00438 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01651 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03292 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00856 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00588 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00423 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00060 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00022 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00238 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00706 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01109 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01282 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00848 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00366 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00463 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01127 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02489 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01545 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01384 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07240 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02281 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00202 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01346 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01325 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.00965 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 0.00017 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00759 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00346 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01767 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01760 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01357 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00737 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00426 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01306 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 0.00163 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00263 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00375 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01239 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.01045 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00427 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00368 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00187 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00277 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00822 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02767 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01091 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02279 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02144 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.03950 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01500 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00970 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02566 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02439 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00353 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01148 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01506 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01510 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00133 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00623 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00356 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02669 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00811 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00880 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01524 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00435 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02657 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.00999 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02619 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00862 0.00000 0.00000 0.00000 32.43904 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-0.01222 -0.00833 -0.02058 1.45397 D86 -2.70665 -0.00133 -0.00472 -0.00918 -0.01390 -2.72054 D87 2.61988 0.00122 -0.00855 -0.01561 -0.02415 2.59573 D88 -1.57638 0.00119 -0.01025 -0.01510 -0.02535 -1.60173 D89 0.52561 0.00136 -0.00275 -0.01594 -0.01867 0.50694 D90 -0.93259 0.00050 -0.02936 -0.03332 -0.06268 -0.99527 D91 2.21844 -0.00099 -0.02936 -0.03332 -0.06268 2.15575 D92 -3.08149 0.00067 -0.02397 -0.03217 -0.05615 -3.13764 D93 0.06954 -0.00082 -0.02397 -0.03217 -0.05615 0.01338 D94 1.08922 0.00065 -0.02363 -0.03411 -0.05774 1.03147 D95 -2.04295 -0.00085 -0.02363 -0.03411 -0.05774 -2.10069 D96 0.04954 -0.00072 -0.00279 -0.00473 -0.00751 0.04203 D97 -3.08236 -0.00248 -0.00279 -0.00473 -0.00751 -3.08987 D98 -0.04436 -0.00270 0.00065 -0.00031 0.00038 -0.04399 D99 3.03593 -0.00027 0.00345 0.00437 0.00782 3.04375 D100 -1.16412 -0.00062 0.00280 0.00468 0.00744 -1.15668 D101 0.94466 -0.00269 0.00280 0.00468 0.00744 0.95210 D102 0.94261 -0.00529 -0.00221 0.00264 0.00032 0.94293 D103 2.97829 -0.00452 0.00071 0.00235 0.00302 2.98131 D104 2.97068 -0.00075 0.00563 0.00191 0.00737 2.97805 D105 -1.27683 0.00002 0.00855 0.00162 0.01007 -1.26675 D106 0.85139 0.00028 0.00784 -0.00074 0.00705 0.85844 D107 -1.19428 0.00239 -0.00221 0.00264 0.00032 -1.19396 D108 0.84140 0.00316 0.00071 0.00235 0.00302 0.84442 D109 -3.09174 -0.00039 -0.00848 0.00105 -0.00741 -3.09916 D110 0.01267 0.00418 -0.00848 0.00105 -0.00741 0.00525 D111 0.69593 -0.00099 0.00256 -0.00306 -0.00036 0.69557 D112 -2.38593 -0.00166 0.00256 -0.00306 -0.00036 -2.38629 D113 -1.31793 -0.00189 -0.00163 -0.00166 -0.00324 -1.32117 D114 1.88340 -0.00256 -0.00163 -0.00166 -0.00324 1.88016 D115 0.02744 0.00042 -0.01922 -0.00852 -0.02717 0.00027 D116 -3.05933 0.00018 -0.01922 -0.00852 -0.02717 -3.08651 D117 3.14084 0.00324 0.00417 0.02950 0.03463 -3.10772 D118 0.24119 -0.00175 0.00417 0.02950 0.03463 0.27582 D119 2.35224 0.00745 0.01833 0.00488 0.01829 2.37053 D120 -1.14549 0.01740 0.01833 0.00488 0.01829 -1.12720 D121 -3.07650 -0.00009 0.01362 0.00893 0.02278 -3.05372 D122 0.06630 -0.00089 0.00956 -0.01990 -0.01107 0.05523 D123 3.13886 -0.00103 -0.00406 -0.02883 -0.03384 3.10502 D124 3.06839 0.00091 0.01630 0.00784 0.02409 3.09248 D125 3.07981 -0.00197 -0.01348 -0.00876 -0.02266 3.05716 D126 -0.14073 0.00077 0.00282 -0.00092 0.00143 -0.13930 D127 0.06248 -0.00210 0.00240 -0.00434 -0.00194 0.06054 D128 -3.11760 0.00282 0.00240 -0.00434 -0.00194 -3.11954 D129 0.40632 -0.00021 0.01036 0.01313 0.02349 0.42980 D130 2.48948 -0.00021 0.00952 0.01301 0.02253 2.51201 D131 -1.68869 -0.00012 0.01375 0.01283 0.02658 -1.66211 D132 -2.83673 0.00040 0.00815 0.01743 0.02558 -2.81115 D133 -0.75356 0.00040 0.00731 0.01730 0.02462 -0.72894 D134 1.35145 0.00049 0.01154 0.01713 0.02867 1.38012 D135 -3.14004 -0.00025 -0.01048 -0.00109 -0.01133 3.13181 D136 0.00103 0.00084 -0.01048 -0.00109 -0.01133 -0.01030 D137 3.12978 0.00022 -0.00146 0.00372 0.00216 3.13194 D138 3.13964 0.00050 0.01031 0.00112 0.01167 -3.13187 D139 -0.01272 0.00032 0.00885 0.00484 0.01383 0.00112 D140 3.12700 0.00231 0.00148 0.00123 0.00273 3.12973 D141 -3.13022 -0.00221 0.00144 -0.00366 -0.00212 -3.13234 D142 -0.00400 0.00249 0.00293 -0.00243 0.00061 -0.00339 D143 0.01530 0.00559 -0.00157 -0.00125 -0.00283 0.01247 D144 -3.12580 -0.00104 -0.00157 -0.00125 -0.00283 -3.12863 D145 -3.13922 0.00199 0.00078 -0.00209 -0.00132 -3.14053 D146 0.00150 -0.02603 0.00078 -0.00209 -0.00132 0.00019 D147 3.13433 0.01121 0.00100 -0.00003 0.00097 3.13530 D148 3.13959 -0.01111 -0.00080 0.00215 0.00136 3.14095 D149 -0.01011 -0.01200 0.00020 0.00212 0.00233 -0.00778 D150 3.12400 -0.00067 0.00210 0.00161 0.00372 3.12772 D151 -3.13410 -0.00109 -0.00099 0.00003 -0.00096 -3.13506 D152 -0.00953 0.00022 0.00112 0.00164 0.00277 -0.00676 D153 0.01765 -0.00015 -0.00218 -0.00163 -0.00381 0.01384 D154 -3.12436 -0.00049 -0.00218 -0.00163 -0.00381 -3.12817 D155 -0.97331 0.01040 0.01472 0.00826 0.02296 -0.95035 D156 1.18476 0.01022 0.01044 0.00787 0.01833 1.20309 D157 -3.00966 0.01019 0.00982 0.00715 0.01698 -2.99268 D158 2.97409 -0.00973 0.01472 0.00826 0.02296 2.99705 D159 -1.15102 -0.00991 0.01044 0.00787 0.01833 -1.13270 D160 0.93774 -0.00994 0.00982 0.00715 0.01698 0.95472 D161 -1.22005 0.00896 -0.01479 -0.01193 -0.02674 -1.24678 D162 0.93124 0.00886 -0.01837 -0.01098 -0.02933 0.90191 D163 2.97618 0.00897 -0.01429 -0.01144 -0.02574 2.95044 D164 1.11804 -0.00927 -0.01479 -0.01193 -0.02674 1.09130 D165 -3.01386 -0.00937 -0.01837 -0.01098 -0.02933 -3.04319 D166 -0.96892 -0.00926 -0.01429 -0.01144 -0.02574 -0.99466 D167 1.31665 0.00481 0.11385 0.05088 0.16543 1.48208 D168 -2.88033 -0.02823 0.11385 0.05088 0.16543 -2.71490 D169 -0.76868 0.03307 0.11385 0.05088 0.16543 -0.60325 Item Value Threshold Converged? Maximum Force 0.022694 0.000450 NO RMS Force 0.001594 0.000300 NO Maximum Displacement 0.258754 0.001800 NO RMS Displacement 0.018544 0.001200 NO Predicted change in Energy=-1.563615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.851545 5.963613 -2.825771 2 6 0 1.083213 5.528311 -2.185177 3 1 0 1.529574 5.018077 -1.330775 4 1 0 0.458771 6.338728 -1.791253 5 6 0 0.240216 4.591331 -3.047738 6 8 0 0.254889 4.693295 -4.280877 7 7 0 -0.430047 3.638354 -2.405031 8 1 0 -0.459672 3.649086 -1.387454 9 6 0 -1.277996 2.668707 -3.093654 10 1 0 -1.682310 3.145879 -3.993832 11 6 0 -0.463734 1.439890 -3.515083 12 1 0 -1.088628 0.716992 -4.051124 13 1 0 0.294486 1.780684 -4.227772 14 6 0 0.213448 0.758563 -2.339818 15 7 0 1.433919 1.162878 -1.990681 16 1 0 1.945523 1.907022 -2.448364 17 6 0 1.874644 0.487762 -0.896497 18 1 0 2.808615 0.631625 -0.377325 19 7 0 0.895422 -0.381234 -0.534657 20 6 0 -0.149884 -0.240441 -1.409215 21 1 0 -1.048243 -0.836872 -1.397590 22 6 0 -2.408799 2.258806 -2.157219 23 8 0 -2.467777 2.710565 -1.012206 24 7 0 -3.304470 1.408663 -2.644329 25 1 0 -3.180395 0.973692 -3.548644 26 6 0 -4.447692 0.959713 -1.860828 27 1 0 -4.307632 1.320116 -0.839786 28 1 0 -5.375025 1.407468 -2.244787 29 6 0 -4.564142 -0.557672 -1.903635 30 8 0 -3.905983 -1.218579 -2.705509 31 7 0 -5.419053 -1.086161 -1.034769 32 1 0 -6.037187 -0.503276 -0.475846 33 6 0 -5.756573 -2.508477 -0.969220 34 1 0 -5.445516 -2.980293 -1.904336 35 6 0 -5.140847 -3.197953 0.252518 36 1 0 -5.539633 -2.713572 1.149717 37 1 0 -5.467459 -4.244736 0.285584 38 6 0 -3.633657 -3.136050 0.253140 39 7 0 -2.945192 -4.181674 -0.204679 40 1 0 -3.349450 -5.050018 -0.533000 41 6 0 -1.612337 -3.923725 -0.172477 42 1 0 -0.830348 -4.599632 -0.479561 43 7 0 -1.451286 -2.673094 0.323754 44 6 0 -2.684016 -2.156994 0.596109 45 1 0 -2.837389 -1.170190 1.000735 46 6 0 -7.271492 -2.417860 -0.807730 47 8 0 -7.756131 -1.570236 -0.055340 48 7 0 -8.022460 -3.221162 -1.549813 49 1 0 -7.597992 -3.827986 -2.237319 50 6 0 -9.476098 -3.161570 -1.460339 51 1 0 -9.759888 -2.961419 -0.426736 52 1 0 -9.880767 -2.362711 -2.091225 53 1 0 -9.895755 -4.119082 -1.775855 54 1 0 -5.029622 2.714571 2.243184 55 6 0 -4.362310 3.463061 1.804988 56 1 0 -4.273872 3.304367 0.727049 57 1 0 -4.814865 4.442854 1.985439 58 6 0 -3.023104 3.408672 2.531653 59 8 0 -2.967394 3.566645 3.756134 60 7 0 -1.948203 3.197191 1.779192 61 1 0 -2.035160 3.117170 0.769819 62 6 0 -0.607960 3.139301 2.346114 63 1 0 -0.729884 3.344373 3.412582 64 6 0 0.011893 1.755102 2.143352 65 1 0 -0.027682 1.499013 1.082311 66 1 0 1.073575 1.758807 2.422054 67 6 0 -0.686880 0.680204 2.939188 68 7 0 -0.508710 -0.586272 2.576085 69 6 0 -1.251443 -1.418344 3.356817 70 1 0 -1.285339 -2.493904 3.313222 71 7 0 -1.920970 -0.650655 4.241653 72 1 0 -2.501792 -0.979949 5.001753 73 6 0 -1.593657 0.656259 4.017677 74 1 0 -2.037325 1.470894 4.572595 75 6 0 0.300553 4.169289 1.710666 76 8 0 0.529207 4.136823 0.491296 77 7 0 0.781503 5.105617 2.523151 78 1 0 0.570751 5.060261 3.510329 79 6 0 1.705228 6.127979 2.052458 80 1 0 1.559615 6.254841 0.980413 81 1 0 1.496924 7.072695 2.560991 82 1 0 2.746773 5.841971 2.239244 83 30 0 0.138828 -1.708714 0.926058 84 6 0 4.044637 -2.121159 0.366478 85 6 0 3.533375 -2.708579 -0.807689 86 6 0 4.334321 -2.728923 -1.945434 87 6 0 5.620463 -2.174283 -1.917947 88 6 0 6.198481 -1.568895 -0.777864 89 6 0 7.513834 -0.996368 -0.730560 90 6 0 7.962754 -0.425226 0.475111 91 6 0 7.162556 -0.399294 1.629415 92 6 0 5.875022 -0.963804 1.572168 93 6 0 5.370063 -1.551825 0.389403 94 7 0 8.391575 -1.018646 -1.983087 95 6 0 8.768474 -2.149146 -2.205225 96 6 0 7.891818 -0.184751 -2.895749 97 16 0 3.095672 -2.072939 1.791560 98 8 0 2.886896 -0.647643 2.192669 99 8 0 3.806083 -2.817423 2.878117 100 7 0 1.772311 -2.717403 1.527761 101 1 0 1.839818 -3.757126 1.654806 102 1 0 6.952182 -0.487898 -3.395444 103 1 0 7.714187 0.810362 -2.478926 104 1 0 8.615329 -0.046112 -3.714786 105 1 0 9.279207 -2.625672 -1.355011 106 1 0 8.029045 -2.925247 -2.538868 107 1 0 9.527496 -2.181731 -3.014141 108 1 0 5.274040 -0.950203 2.467700 109 1 0 7.529362 0.039987 2.548819 110 1 0 8.960239 0.002686 0.487524 111 1 0 6.186142 -2.237095 -2.833485 112 1 0 3.976806 -3.180711 -2.864092 113 1 0 2.540326 -3.135998 -0.794506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480318 0.0253567 0.0225014 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.8561715135 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21709822 A.U. after 10 cycles Convg = 0.6530D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000499632 -0.000246689 -0.000388401 2 6 -0.000294965 -0.002692568 -0.002196138 3 1 -0.000264835 -0.000265073 -0.000002094 4 1 -0.000334840 -0.000058759 -0.000135315 5 6 -0.012434719 0.036890591 -0.028056594 6 8 0.002379097 -0.007721812 0.006955260 7 7 0.015419200 -0.029398975 0.017630807 8 1 0.000009140 0.000200620 0.000097245 9 6 -0.010687193 0.006906587 0.003341889 10 1 -0.000077594 0.000391707 -0.000052088 11 6 0.015660767 0.001428156 0.005962635 12 1 0.000101455 0.000070114 -0.000140355 13 1 0.000219373 -0.000026913 -0.000300180 14 6 0.009790478 -0.045178729 -0.015992792 15 7 -0.000921223 0.036575858 0.026988352 16 1 0.000096848 0.000036507 -0.000028821 17 6 0.009922144 -0.035135559 0.005286134 18 1 0.000225686 0.000065066 -0.000026157 19 7 -0.000190124 0.001665440 0.005967683 20 6 -0.020948023 0.031160345 -0.036727029 21 1 -0.000176214 -0.000031394 0.000342574 22 6 -0.016169290 0.016954030 0.006067421 23 8 -0.001768250 -0.004574044 0.004035832 24 7 0.010273250 -0.026026959 -0.005425085 25 1 -0.000101465 -0.000125621 -0.000130638 26 6 -0.004040036 0.004376255 -0.003224612 27 1 -0.000341028 0.000032748 -0.000118726 28 1 -0.000172995 -0.000076712 0.000042931 29 6 0.004168939 0.020470548 -0.015221846 30 8 0.004260208 0.003111915 -0.000234219 31 7 0.003895353 -0.007128328 0.018326673 32 1 0.000060526 -0.000264686 0.000418473 33 6 -0.017646711 -0.002279892 -0.009316411 34 1 -0.000116717 0.000427558 -0.000084980 35 6 -0.004617767 0.010433079 0.007850016 36 1 0.000052401 -0.000181476 0.000006794 37 1 0.000013522 -0.000134090 0.000181190 38 6 -0.044599866 -0.012622024 0.004659466 39 7 0.037036735 0.027458629 -0.001093532 40 1 0.000049121 0.000088082 -0.000004055 41 6 -0.027279460 0.000478252 0.004127495 42 1 0.000052335 -0.000118492 0.000082871 43 7 0.023132755 0.002111966 -0.002221079 44 6 0.022101680 -0.033426513 -0.009084869 45 1 0.000001333 0.000437698 0.000073590 46 6 -0.008627485 -0.004487660 0.000804123 47 8 0.000510374 0.002227555 0.007152376 48 7 0.014247703 -0.012939365 -0.006963445 49 1 0.000215968 -0.000057536 0.000332367 50 6 0.001818843 -0.004146998 -0.002515102 51 1 0.000003638 0.000088828 -0.000009762 52 1 0.000040942 -0.000032080 -0.000098109 53 1 -0.000009710 0.000117011 -0.000384792 54 1 0.000029610 -0.000232211 -0.000027290 55 6 0.000418674 0.002688437 -0.000338236 56 1 0.000018034 -0.000136872 0.000053819 57 1 -0.000017181 -0.000138384 0.000290302 58 6 -0.019764869 -0.024957770 0.013137319 59 8 0.002738415 -0.001192170 0.001285068 60 7 0.012608334 0.025533254 -0.011879365 61 1 0.000057864 -0.000072852 -0.000254873 62 6 0.002940196 -0.005823056 0.007008516 63 1 -0.000198735 -0.000420963 -0.000014154 64 6 -0.002053296 -0.005704337 0.011795788 65 1 0.000068239 0.000206205 0.000102885 66 1 0.000159476 0.000236089 -0.000010301 67 6 -0.025366625 -0.019901723 0.011870921 68 7 0.076803817 -0.026167358 -0.004536236 69 6 -0.022267685 0.021405344 -0.007805973 70 1 0.000428662 0.000476850 0.000907005 71 7 0.004083728 0.002285118 0.001743136 72 1 -0.000209371 -0.000153634 -0.000386818 73 6 -0.017422148 0.019915108 -0.012468765 74 1 0.000164582 -0.000560707 -0.000068181 75 6 0.004637918 -0.008762926 -0.019770941 76 8 0.002641302 -0.001432776 0.004463399 77 7 -0.010043249 0.012377412 0.006743085 78 1 -0.000165475 -0.000309593 -0.000152882 79 6 -0.003398460 0.001518524 0.001779477 80 1 -0.000062272 -0.000082525 -0.000029884 81 1 0.000013622 0.000159635 0.000274607 82 1 -0.000115094 0.000130160 -0.000007766 83 30 -0.009055349 0.046243324 0.019777527 84 6 0.020530228 0.023170331 -0.041653316 85 6 -0.015428369 0.007173880 0.026656839 86 6 -0.001467080 0.025504443 -0.001602416 87 6 0.010728228 -0.015209091 -0.015046969 88 6 0.001635778 -0.006365083 -0.001426926 89 6 -0.008355770 0.010080374 0.003417160 90 6 0.014012276 0.006633113 -0.025305364 91 6 0.011454669 -0.028896525 -0.013120535 92 6 -0.010621981 0.026961687 0.013321221 93 6 -0.006254250 -0.003019632 0.011267680 94 7 -0.256799804 -0.060596118 0.110317064 95 6 0.295784085 0.043436812 0.004400347 96 6 -0.047080215 0.005923403 -0.093073117 97 16 -0.052062612 0.070592351 0.105597008 98 8 0.003771766 -0.002525073 -0.024963521 99 8 0.008467457 0.001590998 -0.021324052 100 7 0.051591512 -0.120721680 -0.035876175 101 1 -0.024290210 0.003368093 -0.007570566 102 1 0.000340073 -0.001757849 -0.001626487 103 1 -0.001896265 0.000032054 0.000015573 104 1 0.000127144 0.001514688 -0.001431937 105 1 0.001085273 0.000605654 0.001948522 106 1 0.001852636 -0.001580654 -0.000783725 107 1 0.001119933 0.001809469 -0.001035643 108 1 -0.000328130 -0.000487979 0.000675833 109 1 -0.000550804 0.000315044 0.000868888 110 1 -0.000066707 0.001258192 -0.000007643 111 1 0.000429787 0.000463634 -0.000704020 112 1 0.000579268 -0.000309578 -0.000944491 113 1 0.000579748 -0.000916754 -0.001027393 ------------------------------------------------------------------- Cartesian Forces: Max 0.295784085 RMS 0.028181472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.299886718 RMS 0.022233804 Search for a local minimum. Step number 9 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.32D+00 RLast= 3.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00396 0.00416 0.00731 0.00937 0.01010 Eigenvalues --- 0.01592 0.01634 0.01649 0.01683 0.01783 Eigenvalues --- 0.01826 0.01830 0.01923 0.01936 0.01946 Eigenvalues --- 0.01982 0.02003 0.02009 0.02013 0.02080 Eigenvalues --- 0.02087 0.02092 0.02146 0.02239 0.02267 Eigenvalues --- 0.02287 0.02366 0.02428 0.02429 0.02623 Eigenvalues --- 0.02800 0.04148 0.04207 0.04661 0.04861 Eigenvalues --- 0.05706 0.05715 0.05861 0.05889 0.05955 Eigenvalues --- 0.06208 0.06614 0.06879 0.07037 0.07108 Eigenvalues --- 0.07430 0.07442 0.07542 0.07561 0.07662 Eigenvalues --- 0.07729 0.07956 0.08208 0.08340 0.08933 Eigenvalues --- 0.09283 0.09338 0.09472 0.09619 0.09711 Eigenvalues --- 0.09714 0.09772 0.10177 0.15499 0.15593 Eigenvalues --- 0.15801 0.15853 0.15904 0.15921 0.15928 Eigenvalues --- 0.15942 0.15956 0.15964 0.15967 0.15983 Eigenvalues --- 0.15985 0.15994 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16008 0.16024 0.16123 Eigenvalues --- 0.16197 0.17958 0.26873 0.34544 0.34621 Eigenvalues --- 0.34713 0.34760 0.34775 0.34777 0.34788 Eigenvalues --- 0.34796 0.34800 0.34803 0.34805 0.34822 Eigenvalues --- 0.34823 0.34829 0.34832 0.34841 0.34845 Eigenvalues --- 0.34854 0.34868 0.35000 0.35042 0.35102 Eigenvalues --- 0.35707 0.35874 0.35954 0.36192 0.36210 Eigenvalues --- 0.36259 0.36405 0.40233 0.43331 0.45751 Eigenvalues --- 0.45819 0.45895 0.45942 0.45949 0.45975 Eigenvalues --- 0.46010 0.46439 0.53337 0.53359 0.53369 Eigenvalues --- 0.53384 0.53402 0.53404 0.53421 0.53428 Eigenvalues --- 0.53438 0.53444 0.537851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03548787D-03. Quartic linear search produced a step of 0.94266. Iteration 1 RMS(Cart)= 0.02134064 RMS(Int)= 0.00158061 Iteration 2 RMS(Cart)= 0.00100907 RMS(Int)= 0.00094383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00041 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00244 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00258 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01721 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03408 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02783 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00422 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00630 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00749 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01652 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02721 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01343 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01067 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00717 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01111 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01533 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00081 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00565 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00786 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03720 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01586 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00437 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02974 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02841 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01337 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02524 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00869 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00412 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00606 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00071 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02450 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02137 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03452 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01335 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01546 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00329 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00063 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00487 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00194 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00691 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02619 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00499 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00261 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00501 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00540 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00298 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02042 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01274 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00412 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00212 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00157 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00362 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01053 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01607 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01625 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00090 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00641 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00914 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01068 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00905 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03773 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01362 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00387 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03006 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02982 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00047 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01966 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00428 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00312 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02084 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00493 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00453 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01660 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03263 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00860 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00623 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00421 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00077 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00047 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00230 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00712 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01101 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01282 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00865 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00361 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00458 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01119 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02476 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01542 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01393 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07238 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02285 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00237 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01348 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01337 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.00976 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00025 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00739 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00348 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01741 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01719 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01361 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00744 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00430 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01320 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 0.00164 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00234 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00384 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01238 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.01027 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00419 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00364 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00193 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00263 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00581 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02801 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01050 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02217 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02123 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.03974 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01486 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00946 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02574 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02424 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00342 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01140 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01521 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01504 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00143 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00625 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00349 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02671 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00812 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00888 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01535 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00437 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02660 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01001 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02626 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00863 0.00000 0.00000 0.00000 32.43904 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-2.74898 D87 2.59573 0.00132 -0.02276 -0.01561 -0.03836 2.55737 D88 -1.60173 0.00137 -0.02390 -0.01427 -0.03817 -1.63990 D89 0.50694 0.00112 -0.01760 -0.02104 -0.03862 0.46832 D90 -0.99527 0.00081 -0.05909 -0.02732 -0.08641 -1.08168 D91 2.15575 -0.00079 -0.05909 -0.02732 -0.08641 2.06934 D92 -3.13764 0.00077 -0.05293 -0.02906 -0.08200 3.06355 D93 0.01338 -0.00083 -0.05293 -0.02906 -0.08200 -0.06861 D94 1.03147 0.00061 -0.05443 -0.03269 -0.08713 0.94435 D95 -2.10069 -0.00099 -0.05443 -0.03269 -0.08713 -2.18781 D96 0.04203 -0.00051 -0.00708 0.00182 -0.00525 0.03678 D97 -3.08987 -0.00238 -0.00708 0.00182 -0.00525 -3.09512 D98 -0.04399 -0.00278 0.00035 -0.00008 0.00031 -0.04368 D99 3.04375 -0.00036 0.00737 -0.00194 0.00543 3.04919 D100 -1.15668 -0.00057 0.00702 -0.00186 0.00513 -1.15155 D101 0.95210 -0.00276 0.00702 -0.00186 0.00513 0.95723 D102 0.94293 -0.00518 0.00030 0.00197 0.00217 0.94510 D103 2.98131 -0.00448 0.00285 -0.00084 0.00198 2.98329 D104 2.97805 -0.00096 0.00695 -0.00434 0.00246 2.98050 D105 -1.26675 -0.00026 0.00950 -0.00716 0.00226 -1.26449 D106 0.85844 -0.00002 0.00665 -0.00632 0.00029 0.85872 D107 -1.19396 0.00242 0.00030 0.00197 0.00217 -1.19179 D108 0.84442 0.00312 0.00285 -0.00084 0.00198 0.84640 D109 -3.09916 -0.00008 -0.00699 0.00638 -0.00060 -3.09976 D110 0.00525 0.00445 -0.00699 0.00638 -0.00060 0.00465 D111 0.69557 -0.00116 -0.00034 -0.00222 -0.00245 0.69312 D112 -2.38629 -0.00169 -0.00034 -0.00222 -0.00245 -2.38874 D113 -1.32117 -0.00190 -0.00306 0.00155 -0.00147 -1.32264 D114 1.88016 -0.00244 -0.00306 0.00155 -0.00147 1.87868 D115 0.00027 0.00091 -0.02561 0.02164 -0.00355 -0.00328 D116 -3.08651 0.00078 -0.02561 0.02164 -0.00355 -3.09005 D117 -3.10772 0.00256 0.03264 0.00515 0.03870 -3.06902 D118 0.27582 -0.00243 0.03264 0.00515 0.03870 0.31452 D119 2.37053 0.00746 0.01724 -0.00113 0.01147 2.38200 D120 -1.12720 0.01738 0.01724 -0.00113 0.01147 -1.11573 D121 -3.05372 -0.00046 0.02147 -0.01393 0.00773 -3.04600 D122 0.05523 -0.00069 -0.01043 -0.01892 -0.03006 0.02517 D123 3.10502 -0.00036 -0.03190 -0.00499 -0.03778 3.06724 D124 3.09248 0.00039 0.02271 -0.01918 0.00329 3.09577 D125 3.05716 -0.00156 -0.02136 0.01401 -0.00761 3.04955 D126 -0.13930 0.00075 0.00135 -0.00518 -0.00432 -0.14361 D127 0.06054 -0.00206 -0.00183 -0.00388 -0.00570 0.05484 D128 -3.11954 0.00283 -0.00183 -0.00388 -0.00570 -3.12524 D129 0.42980 -0.00018 0.02214 0.01596 0.03810 0.46790 D130 2.51201 -0.00012 0.02123 0.01749 0.03873 2.55074 D131 -1.66211 -0.00028 0.02505 0.01309 0.03815 -1.62397 D132 -2.81115 0.00044 0.02411 0.01962 0.04373 -2.76741 D133 -0.72894 0.00049 0.02321 0.02116 0.04437 -0.68458 D134 1.38012 0.00033 0.02702 0.01676 0.04378 1.42390 D135 3.13181 -0.00039 -0.01068 0.00480 -0.00579 3.12602 D136 -0.01030 0.00106 -0.01068 0.00480 -0.00579 -0.01609 D137 3.13194 0.00042 0.00204 -0.00032 0.00167 3.13361 D138 -3.13187 0.00040 0.01100 -0.00509 0.00595 -3.12592 D139 0.00112 0.00007 0.01304 -0.00541 0.00762 0.00873 D140 3.12973 0.00219 0.00258 -0.00164 0.00092 3.13065 D141 -3.13234 -0.00206 -0.00200 0.00031 -0.00164 -3.13399 D142 -0.00339 0.00251 0.00058 -0.00133 -0.00072 -0.00412 D143 0.01247 0.00568 -0.00267 0.00171 -0.00094 0.01153 D144 -3.12863 -0.00104 -0.00267 0.00171 -0.00094 -3.12957 D145 -3.14053 0.00205 -0.00124 -0.00062 -0.00187 3.14078 D146 0.00019 -0.02608 -0.00124 -0.00062 -0.00187 -0.00168 D147 3.13530 0.01123 0.00091 -0.00041 0.00050 3.13581 D148 3.14095 -0.01119 0.00128 0.00063 0.00192 -3.14032 D149 -0.00778 -0.01209 0.00220 0.00023 0.00243 -0.00535 D150 3.12772 -0.00069 0.00351 -0.00135 0.00218 3.12990 D151 -3.13506 -0.00112 -0.00090 0.00040 -0.00050 -3.13556 D152 -0.00676 0.00022 0.00261 -0.00094 0.00168 -0.00508 D153 0.01384 -0.00006 -0.00359 0.00139 -0.00221 0.01162 D154 -3.12817 -0.00040 -0.00359 0.00139 -0.00221 -3.13039 D155 -0.95035 0.01002 0.02164 -0.00134 0.02029 -0.93006 D156 1.20309 0.01024 0.01727 0.00414 0.02142 1.22451 D157 -2.99268 0.01028 0.01601 0.00516 0.02117 -2.97151 D158 2.99705 -0.01010 0.02164 -0.00134 0.02029 3.01734 D159 -1.13270 -0.00988 0.01727 0.00414 0.02142 -1.11128 D160 0.95472 -0.00984 0.01601 0.00516 0.02117 0.97589 D161 -1.24678 0.00902 -0.02520 -0.00579 -0.03100 -1.27778 D162 0.90191 0.00916 -0.02765 -0.00276 -0.03041 0.87150 D163 2.95044 0.00905 -0.02426 -0.00507 -0.02933 2.92110 D164 1.09130 -0.00935 -0.02520 -0.00579 -0.03100 1.06030 D165 -3.04319 -0.00921 -0.02765 -0.00276 -0.03041 -3.07360 D166 -0.99466 -0.00932 -0.02426 -0.00507 -0.02933 -1.02400 D167 1.48208 0.00311 0.15594 0.00951 0.16588 1.64796 D168 -2.71490 -0.02888 0.15594 0.00951 0.16588 -2.54902 D169 -0.60325 0.03109 0.15594 0.00951 0.16588 -0.43738 Item Value Threshold Converged? Maximum Force 0.016341 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.221673 0.001800 NO RMS Displacement 0.021303 0.001200 NO Predicted change in Energy=-9.814275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.835144 5.984788 -2.829948 2 6 0 1.083627 5.528959 -2.183661 3 1 0 1.553408 5.011460 -1.345911 4 1 0 0.454544 6.322155 -1.763868 5 6 0 0.240557 4.592343 -3.046544 6 8 0 0.255237 4.694732 -4.279648 7 7 0 -0.429781 3.639196 -2.404166 8 1 0 -0.447230 3.641768 -1.386129 9 6 0 -1.277805 2.669853 -3.093123 10 1 0 -1.681459 3.147790 -3.993032 11 6 0 -0.463640 1.441118 -3.514978 12 1 0 -1.086529 0.718930 -4.054021 13 1 0 0.295825 1.784135 -4.225747 14 6 0 0.213490 0.759332 -2.339949 15 7 0 1.433994 1.163432 -1.990673 16 1 0 1.948163 1.904055 -2.451188 17 6 0 1.874666 0.487904 -0.896722 18 1 0 2.812845 0.624305 -0.383193 19 7 0 0.895377 -0.381142 -0.535182 20 6 0 -0.149919 -0.239964 -1.409690 21 1 0 -1.053503 -0.828176 -1.391298 22 6 0 -2.408640 2.259716 -2.156829 23 8 0 -2.467581 2.711085 -1.011660 24 7 0 -3.304377 1.409812 -2.644232 25 1 0 -3.179734 0.972811 -3.547559 26 6 0 -4.447634 0.960680 -1.860885 27 1 0 -4.309927 1.324482 -0.840701 28 1 0 -5.374931 1.406110 -2.247974 29 6 0 -4.564202 -0.556681 -1.904216 30 8 0 -3.906095 -1.217362 -2.706319 31 7 0 -5.419153 -1.085403 -1.035532 32 1 0 -6.023394 -0.504856 -0.459457 33 6 0 -5.756784 -2.507716 -0.970474 34 1 0 -5.443766 -2.978170 -1.905495 35 6 0 -5.141111 -3.197662 0.251025 36 1 0 -5.541217 -2.715984 1.149003 37 1 0 -5.466768 -4.245028 0.281828 38 6 0 -3.633916 -3.135877 0.251667 39 7 0 -2.945533 -4.181395 -0.206513 40 1 0 -3.349461 -5.049353 -0.536286 41 6 0 -1.612658 -3.923561 -0.174223 42 1 0 -0.830036 -4.597900 -0.483275 43 7 0 -1.451509 -2.673114 0.322440 44 6 0 -2.684198 -2.157013 0.594974 45 1 0 -2.837507 -1.170826 1.001047 46 6 0 -7.271696 -2.417036 -0.808952 47 8 0 -7.756269 -1.569634 -0.056269 48 7 0 -8.022727 -3.220023 -1.551312 49 1 0 -7.598179 -3.833286 -2.232963 50 6 0 -9.476361 -3.160349 -1.461815 51 1 0 -9.762804 -2.989140 -0.423497 52 1 0 -9.878199 -2.343182 -2.070455 53 1 0 -9.896447 -4.107886 -1.805297 54 1 0 -5.000169 2.656313 2.181922 55 6 0 -4.362053 3.462755 1.805795 56 1 0 -4.266813 3.386082 0.719436 57 1 0 -4.853645 4.406274 2.059612 58 6 0 -3.022851 3.408011 2.532440 59 8 0 -2.967128 3.565557 3.756975 60 7 0 -1.947967 3.196705 1.779906 61 1 0 -2.035081 3.112407 0.770604 62 6 0 -0.607728 3.138515 2.346807 63 1 0 -0.729159 3.342869 3.413496 64 6 0 0.012016 1.754338 2.143566 65 1 0 -0.024881 1.498253 1.082625 66 1 0 1.073511 1.757823 2.424373 67 6 0 -0.686839 0.679220 2.939031 68 7 0 -0.508768 -0.587144 2.575490 69 6 0 -1.251566 -1.419428 3.355936 70 1 0 -1.260498 -2.496815 3.333740 71 7 0 -1.921033 -0.651993 4.241037 72 1 0 -2.496736 -0.981922 5.004666 73 6 0 -1.593617 0.654973 4.017512 74 1 0 -2.035457 1.468542 4.575136 75 6 0 0.300864 4.168653 1.711713 76 8 0 0.529515 4.136590 0.492332 77 7 0 0.781888 5.104662 2.524521 78 1 0 0.566996 5.061714 3.510870 79 6 0 1.705693 6.127115 2.054181 80 1 0 1.534312 6.283240 0.989558 81 1 0 1.522513 7.060560 2.592038 82 1 0 2.748408 5.824660 2.205527 83 30 0 0.138681 -1.709067 0.925075 84 6 0 4.044457 -2.121622 0.365350 85 6 0 3.533148 -2.708597 -0.809020 86 6 0 4.334092 -2.728610 -1.946773 87 6 0 5.620277 -2.174080 -1.919095 88 6 0 6.198343 -1.569132 -0.778803 89 6 0 7.513741 -0.996723 -0.731303 90 6 0 7.962706 -0.426033 0.474565 91 6 0 7.162512 -0.400437 1.628878 92 6 0 5.874933 -0.964827 1.571438 93 6 0 5.369927 -1.552400 0.388470 94 7 0 8.391479 -1.018637 -1.983838 95 6 0 8.768290 -2.149089 -2.206367 96 6 0 7.891787 -0.184388 -2.896212 97 16 0 3.095497 -2.073821 1.790449 98 8 0 2.886832 -0.648648 2.192050 99 8 0 3.805850 -2.818736 2.876748 100 7 0 1.772086 -2.718091 1.526428 101 1 0 1.781293 -3.706226 1.796535 102 1 0 6.966872 -0.502261 -3.418307 103 1 0 7.684992 0.803503 -2.471701 104 1 0 8.627051 -0.020197 -3.702784 105 1 0 9.261501 -2.633326 -1.348701 106 1 0 8.033812 -2.921380 -2.560333 107 1 0 9.544192 -2.179888 -3.001474 108 1 0 5.272580 -0.949410 2.468042 109 1 0 7.529947 0.039715 2.549852 110 1 0 8.962793 0.000777 0.486892 111 1 0 6.186112 -2.236168 -2.836552 112 1 0 3.975484 -3.179448 -2.867786 113 1 0 2.540665 -3.141842 -0.795849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480307 0.0253562 0.0225023 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.8411055617 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21829992 A.U. after 10 cycles Convg = 0.6631D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000575261 -0.000367020 -0.000375320 2 6 -0.000046127 -0.002428695 -0.002120541 3 1 -0.000294651 -0.000417067 0.000003075 4 1 -0.000471185 -0.000077615 -0.000091993 5 6 -0.012248409 0.036888548 -0.027924604 6 8 0.002245646 -0.007816689 0.006876853 7 7 0.015476123 -0.029104641 0.017665568 8 1 -0.000266542 -0.000135043 -0.000110526 9 6 -0.010599929 0.006910677 0.003599300 10 1 -0.000115140 0.000382573 -0.000067796 11 6 0.015468873 0.001960851 0.005820804 12 1 0.000122155 -0.000064617 -0.000055715 13 1 0.000281082 -0.000191011 -0.000263301 14 6 0.009843184 -0.045399078 -0.015975661 15 7 -0.000637691 0.036712478 0.026983849 16 1 0.000047010 -0.000004813 -0.000030077 17 6 0.010421900 -0.034958938 0.005096776 18 1 -0.000074257 -0.000004687 0.000063379 19 7 -0.000127745 0.001535323 0.006164860 20 6 -0.021545998 0.031033532 -0.036483204 21 1 0.000214415 0.000100020 0.000188366 22 6 -0.016192518 0.016959549 0.006043059 23 8 -0.001747150 -0.004623224 0.004065136 24 7 0.010391063 -0.026027250 -0.005366765 25 1 -0.000170466 -0.000053663 -0.000134510 26 6 -0.004144675 0.004174195 -0.003622048 27 1 -0.000231340 0.000031409 -0.000039728 28 1 -0.000243695 -0.000018723 0.000131615 29 6 0.003861390 0.020608141 -0.014451483 30 8 0.004244727 0.002883233 -0.000549739 31 7 0.004274627 -0.006882542 0.018649759 32 1 -0.000028183 -0.000475059 -0.000332449 33 6 -0.017802054 -0.002062494 -0.009075241 34 1 -0.000112550 0.000276774 -0.000159476 35 6 -0.004171533 0.010321488 0.007756206 36 1 -0.000034462 -0.000104767 0.000030046 37 1 -0.000101264 -0.000126807 0.000206281 38 6 -0.044725589 -0.012627344 0.004718810 39 7 0.037095274 0.027529844 -0.001129802 40 1 0.000014435 0.000050551 0.000011965 41 6 -0.027297072 0.000673759 0.004055929 42 1 0.000095235 -0.000167822 0.000135780 43 7 0.023006526 0.002062846 -0.002176007 44 6 0.022159972 -0.033479324 -0.008992158 45 1 -0.000006833 0.000454929 0.000048213 46 6 -0.008591985 -0.004491920 0.000840765 47 8 0.000647716 0.002163465 0.007072995 48 7 0.014305777 -0.012894448 -0.006949649 49 1 0.000111409 0.000022904 0.000223717 50 6 0.001717751 -0.004094782 -0.002347282 51 1 -0.000005686 0.000060701 -0.000032531 52 1 0.000031325 -0.000048121 -0.000117610 53 1 -0.000040966 0.000112568 -0.000375135 54 1 -0.000023258 -0.000235639 0.000002451 55 6 0.000608717 0.002414940 -0.000280924 56 1 0.000151338 -0.000114949 0.000129088 57 1 0.000026442 -0.000078870 0.000208203 58 6 -0.020258336 -0.024642678 0.012864215 59 8 0.002907313 -0.001251926 0.001362144 60 7 0.012832105 0.025496279 -0.011952077 61 1 -0.000217203 -0.000052462 -0.000129730 62 6 0.003117244 -0.005920760 0.007002716 63 1 -0.000206275 -0.000466085 -0.000057794 64 6 -0.002095348 -0.005384783 0.012166406 65 1 0.000058215 0.000106218 -0.000003729 66 1 0.000126624 0.000089947 -0.000135452 67 6 -0.025258331 -0.020144371 0.011433426 68 7 0.076360935 -0.025906157 -0.004284956 69 6 -0.021727950 0.021856538 -0.006894445 70 1 0.000002711 -0.000074192 -0.000034273 71 7 0.003970885 0.002565300 0.002070646 72 1 -0.000240130 -0.000269402 -0.000392411 73 6 -0.017251437 0.019721456 -0.012330970 74 1 0.000008196 -0.000671442 -0.000293784 75 6 0.004626600 -0.008818041 -0.019874865 76 8 0.002538049 -0.001118759 0.004470229 77 7 -0.010058616 0.012207579 0.006780226 78 1 -0.000088006 -0.000217965 -0.000105674 79 6 -0.003287403 0.001534881 0.001560520 80 1 -0.000087668 -0.000067505 -0.000005748 81 1 0.000051316 0.000120012 0.000229551 82 1 -0.000096922 0.000094100 0.000008108 83 30 -0.009001714 0.046563914 0.019491598 84 6 0.020348546 0.022302675 -0.042048316 85 6 -0.014670619 0.005771094 0.026507106 86 6 -0.001065805 0.025243683 -0.002636160 87 6 0.011084791 -0.014547426 -0.015971080 88 6 0.001699839 -0.006367969 -0.001405560 89 6 -0.008289627 0.009673111 0.003384893 90 6 0.013968998 0.007997990 -0.025166492 91 6 0.010810353 -0.028423013 -0.012118908 92 6 -0.011171243 0.026309116 0.014070722 93 6 -0.006533486 -0.003153563 0.011430033 94 7 -0.256895882 -0.061141647 0.110562043 95 6 0.296299166 0.044814785 0.004610808 96 6 -0.047547269 0.006201682 -0.094310767 97 16 -0.052497655 0.069861931 0.104420392 98 8 0.003208381 -0.000615274 -0.025020728 99 8 0.008733054 0.000491785 -0.020573043 100 7 0.035266284 -0.118667493 -0.039491610 101 1 -0.006664656 0.002028751 -0.003579034 102 1 0.000193822 -0.000948324 -0.000919024 103 1 -0.000615994 0.000102594 -0.000071390 104 1 0.000027271 0.000685135 -0.000677780 105 1 0.000719144 0.000455456 0.001030851 106 1 0.001454531 -0.001710332 -0.000794989 107 1 0.000872489 0.001242343 -0.000702867 108 1 0.000134735 0.000257980 -0.000160655 109 1 0.000129190 -0.000111947 -0.000180239 110 1 0.000036293 -0.000073304 -0.000126851 111 1 -0.000019785 -0.000143910 0.000216445 112 1 -0.000042680 0.000088482 0.000197111 113 1 0.000113061 0.000278276 -0.000580361 ------------------------------------------------------------------- Cartesian Forces: Max 0.296299166 RMS 0.028079949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.299435204 RMS 0.022172704 Search for a local minimum. Step number 10 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.22D+00 RLast= 4.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00367 0.00413 0.00709 0.00938 0.01071 Eigenvalues --- 0.01595 0.01631 0.01656 0.01680 0.01783 Eigenvalues --- 0.01826 0.01831 0.01917 0.01932 0.01946 Eigenvalues --- 0.01982 0.02003 0.02009 0.02013 0.02081 Eigenvalues --- 0.02085 0.02092 0.02147 0.02239 0.02267 Eigenvalues --- 0.02275 0.02414 0.02428 0.02448 0.02642 Eigenvalues --- 0.02803 0.04151 0.04205 0.04659 0.04869 Eigenvalues --- 0.05707 0.05719 0.05860 0.05894 0.05958 Eigenvalues --- 0.06208 0.06679 0.06905 0.07030 0.07093 Eigenvalues --- 0.07428 0.07445 0.07539 0.07560 0.07654 Eigenvalues --- 0.07723 0.07781 0.08191 0.08317 0.08928 Eigenvalues --- 0.09273 0.09340 0.09477 0.09616 0.09713 Eigenvalues --- 0.09723 0.09760 0.10176 0.15494 0.15625 Eigenvalues --- 0.15795 0.15845 0.15879 0.15917 0.15935 Eigenvalues --- 0.15944 0.15955 0.15966 0.15973 0.15974 Eigenvalues --- 0.15987 0.15992 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16009 0.16026 0.16041 Eigenvalues --- 0.16184 0.17922 0.26848 0.34616 0.34697 Eigenvalues --- 0.34732 0.34766 0.34776 0.34778 0.34788 Eigenvalues --- 0.34795 0.34800 0.34804 0.34808 0.34814 Eigenvalues --- 0.34823 0.34830 0.34834 0.34841 0.34845 Eigenvalues --- 0.34859 0.34872 0.35003 0.35042 0.35110 Eigenvalues --- 0.35707 0.35875 0.35955 0.36197 0.36227 Eigenvalues --- 0.36398 0.37620 0.40224 0.42546 0.45751 Eigenvalues --- 0.45814 0.45895 0.45942 0.45949 0.45975 Eigenvalues --- 0.46010 0.46438 0.53337 0.53360 0.53369 Eigenvalues --- 0.53384 0.53402 0.53404 0.53422 0.53429 Eigenvalues --- 0.53438 0.53448 0.538191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.75534437D-04. Quartic linear search produced a step of 0.23274. Iteration 1 RMS(Cart)= 0.00601524 RMS(Int)= 0.00013898 Iteration 2 RMS(Cart)= 0.00005533 RMS(Int)= 0.00012366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00040 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00250 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00240 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01720 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03400 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02776 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00423 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00629 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00746 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01632 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02730 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01328 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01061 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00729 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01116 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01537 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00071 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00572 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00775 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03740 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01575 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00440 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02972 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02847 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01364 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02502 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00863 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00357 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00673 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00124 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02502 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02130 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03434 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01337 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01549 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00336 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00066 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00491 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00202 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00689 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02612 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00500 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00263 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00494 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00546 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00274 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02024 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01248 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00413 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00207 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00164 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00382 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01043 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01574 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01621 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00102 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00625 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00910 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01060 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00910 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03781 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01359 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00379 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03006 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02983 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00046 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01960 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00433 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00324 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02068 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00449 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01653 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03255 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00891 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00624 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00419 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00078 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00061 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00223 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00704 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01093 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01269 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00872 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00349 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00458 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01129 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02454 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01512 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01392 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07226 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02300 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00282 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01353 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01302 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01008 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00044 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00722 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00350 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01739 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01708 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01352 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00748 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00433 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01326 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 0.00149 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00206 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00382 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01231 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.01021 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00421 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00352 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00189 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00244 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00223 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02788 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01101 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02186 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02050 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04029 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01488 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00920 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02606 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02426 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00336 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01134 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01512 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01500 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00147 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00630 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00351 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02671 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00792 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00881 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01537 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00435 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02658 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02622 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00867 0.00000 0.00000 0.00000 32.43904 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-0.00159 -0.00662 -0.01021 -0.01683 -2.76581 D87 2.55737 0.00132 -0.00893 -0.00997 -0.01889 2.53848 D88 -1.63990 0.00138 -0.00888 -0.00927 -0.01816 -1.65805 D89 0.46832 0.00112 -0.00899 -0.01242 -0.02141 0.44691 D90 -1.08168 0.00096 -0.02011 0.00206 -0.01805 -1.09973 D91 2.06934 -0.00082 -0.02011 0.00206 -0.01805 2.05129 D92 3.06355 0.00097 -0.01908 0.00258 -0.01650 3.04704 D93 -0.06861 -0.00081 -0.01908 0.00258 -0.01650 -0.08512 D94 0.94435 0.00081 -0.02028 0.00047 -0.01981 0.92454 D95 -2.18781 -0.00097 -0.02028 0.00047 -0.01981 -2.20762 D96 0.03678 -0.00028 -0.00122 0.00432 0.00310 0.03988 D97 -3.09512 -0.00233 -0.00122 0.00432 0.00310 -3.09202 D98 -0.04368 -0.00281 0.00007 -0.00002 0.00006 -0.04362 D99 3.04919 -0.00040 0.00126 -0.00428 -0.00301 3.04617 D100 -1.15155 -0.00059 0.00119 -0.00426 -0.00307 -1.15462 D101 0.95723 -0.00276 0.00119 -0.00426 -0.00307 0.95416 D102 0.94510 -0.00521 0.00051 -0.00038 0.00012 0.94521 D103 2.98329 -0.00452 0.00046 -0.00155 -0.00110 2.98219 D104 2.98050 -0.00098 0.00057 -0.00310 -0.00254 2.97796 D105 -1.26449 -0.00029 0.00053 -0.00427 -0.00376 -1.26825 D106 0.85872 0.00001 0.00007 -0.00272 -0.00266 0.85607 D107 -1.19179 0.00239 0.00051 -0.00038 0.00012 -1.19167 D108 0.84640 0.00308 0.00046 -0.00155 -0.00110 0.84530 D109 -3.09976 -0.00010 -0.00014 0.00273 0.00259 -3.09716 D110 0.00465 0.00451 -0.00014 0.00273 0.00259 0.00724 D111 0.69312 -0.00119 -0.00057 0.00042 -0.00014 0.69298 D112 -2.38874 -0.00159 -0.00057 0.00042 -0.00014 -2.38888 D113 -1.32264 -0.00196 -0.00034 0.00167 0.00133 -1.32131 D114 1.87868 -0.00236 -0.00034 0.00167 0.00133 1.88002 D115 -0.00328 0.00093 -0.00083 0.01551 0.01475 0.01147 D116 -3.09005 0.00091 -0.00083 0.01551 0.01475 -3.07530 D117 -3.06902 0.00186 0.00901 -0.00516 0.00396 -3.06506 D118 0.31452 -0.00326 0.00901 -0.00516 0.00396 0.31848 D119 2.38200 0.00827 0.00267 -0.00147 0.00062 2.38261 D120 -1.11573 0.01827 0.00267 -0.00147 0.00062 -1.11511 D121 -3.04600 -0.00054 0.00180 -0.01341 -0.01160 -3.05759 D122 0.02517 -0.00045 -0.00700 -0.00835 -0.01543 0.00974 D123 3.06724 0.00028 -0.00879 0.00506 -0.00384 3.06340 D124 3.09577 0.00006 0.00077 -0.01393 -0.01318 3.08259 D125 3.04955 -0.00135 -0.00177 0.01335 0.01154 3.06109 D126 -0.14361 0.00081 -0.00100 -0.00058 -0.00164 -0.14525 D127 0.05484 -0.00203 -0.00133 -0.00109 -0.00241 0.05242 D128 -3.12524 0.00294 -0.00133 -0.00109 -0.00241 -3.12766 D129 0.46790 -0.00017 0.00887 0.01126 0.02013 0.48803 D130 2.55074 -0.00013 0.00901 0.01172 0.02073 2.57147 D131 -1.62397 -0.00029 0.00888 0.00983 0.01870 -1.60526 D132 -2.76741 0.00042 0.01018 0.01227 0.02245 -2.74497 D133 -0.68458 0.00046 0.01033 0.01272 0.02305 -0.66153 D134 1.42390 0.00031 0.01019 0.01083 0.02103 1.44493 D135 3.12602 -0.00058 -0.00135 0.00336 0.00202 3.12804 D136 -0.01609 0.00114 -0.00135 0.00336 0.00202 -0.01407 D137 3.13361 0.00058 0.00039 -0.00149 -0.00111 3.13250 D138 -3.12592 0.00041 0.00138 -0.00353 -0.00214 -3.12806 D139 0.00873 -0.00009 0.00177 -0.00502 -0.00325 0.00548 D140 3.13065 0.00208 0.00021 -0.00197 -0.00175 3.12890 D141 -3.13399 -0.00193 -0.00038 0.00147 0.00109 -3.13290 D142 -0.00412 0.00257 -0.00017 -0.00050 -0.00066 -0.00478 D143 0.01153 0.00571 -0.00022 0.00203 0.00181 0.01334 D144 -3.12957 -0.00106 -0.00022 0.00203 0.00181 -3.12776 D145 3.14078 0.00208 -0.00043 0.00065 0.00021 3.14100 D146 -0.00168 -0.02607 -0.00043 0.00065 0.00021 -0.00147 D147 3.13581 0.01121 0.00012 -0.00029 -0.00017 3.13563 D148 -3.14032 -0.01125 0.00045 -0.00067 -0.00022 -3.14054 D149 -0.00535 -0.01214 0.00056 -0.00096 -0.00039 -0.00575 D150 3.12990 -0.00067 0.00051 -0.00136 -0.00085 3.12905 D151 -3.13556 -0.00117 -0.00012 0.00029 0.00017 -3.13539 D152 -0.00508 0.00022 0.00039 -0.00108 -0.00068 -0.00577 D153 0.01162 0.00000 -0.00052 0.00139 0.00088 0.01250 D154 -3.13039 -0.00035 -0.00052 0.00139 0.00088 -3.12951 D155 -0.93006 0.00999 0.00472 -0.00132 0.00341 -0.92666 D156 1.22451 0.01014 0.00499 -0.00005 0.00493 1.22944 D157 -2.97151 0.01009 0.00493 -0.00077 0.00416 -2.96736 D158 3.01734 -0.01010 0.00472 -0.00132 0.00341 3.02074 D159 -1.11128 -0.00996 0.00499 -0.00005 0.00493 -1.10634 D160 0.97589 -0.01000 0.00493 -0.00077 0.00416 0.98004 D161 -1.27778 0.00912 -0.00721 0.00064 -0.00657 -1.28436 D162 0.87150 0.00926 -0.00708 0.00211 -0.00497 0.86653 D163 2.92110 0.00915 -0.00683 0.00091 -0.00592 2.91518 D164 1.06030 -0.00925 -0.00721 0.00064 -0.00657 1.05373 D165 -3.07360 -0.00911 -0.00708 0.00211 -0.00497 -3.07857 D166 -1.02400 -0.00923 -0.00683 0.00091 -0.00592 -1.02992 D167 1.64796 0.00180 0.03861 -0.00990 0.02879 1.67674 D168 -2.54902 -0.02937 0.03861 -0.00990 0.02879 -2.52024 D169 -0.43738 0.02933 0.03861 -0.00990 0.02879 -0.40859 Item Value Threshold Converged? Maximum Force 0.005172 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.041288 0.001800 NO RMS Displacement 0.006016 0.001200 NO Predicted change in Energy=-1.244986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.822423 5.999931 -2.833428 2 6 0 1.083658 5.529017 -2.183447 3 1 0 1.563403 5.010792 -1.352117 4 1 0 0.449922 6.313532 -1.752751 5 6 0 0.240611 4.592420 -3.046376 6 8 0 0.255305 4.694855 -4.279476 7 7 0 -0.429720 3.639240 -2.404041 8 1 0 -0.449174 3.644085 -1.386060 9 6 0 -1.277722 2.669910 -3.093044 10 1 0 -1.678673 3.149240 -3.993494 11 6 0 -0.463534 1.441202 -3.514934 12 1 0 -1.087911 0.718309 -4.051750 13 1 0 0.294194 1.781205 -4.229014 14 6 0 0.213592 0.759383 -2.339922 15 7 0 1.434085 1.163487 -1.990616 16 1 0 1.948735 1.903212 -2.452013 17 6 0 1.874754 0.487926 -0.896685 18 1 0 2.813086 0.624001 -0.383237 19 7 0 0.895473 -0.381147 -0.535189 20 6 0 -0.149815 -0.239953 -1.409704 21 1 0 -1.052613 -0.829212 -1.390210 22 6 0 -2.408562 2.259722 -2.156778 23 8 0 -2.467524 2.711048 -1.011594 24 7 0 -3.304282 1.409823 -2.644224 25 1 0 -3.181852 0.976039 -3.549382 26 6 0 -4.447541 0.960646 -1.860908 27 1 0 -4.309212 1.325597 -0.841073 28 1 0 -5.374979 1.407337 -2.246497 29 6 0 -4.564087 -0.556715 -1.904296 30 8 0 -3.905961 -1.217357 -2.706415 31 7 0 -5.419041 -1.085482 -1.035641 32 1 0 -6.027434 -0.505444 -0.463183 33 6 0 -5.756653 -2.507802 -0.970640 34 1 0 -5.441830 -2.976586 -1.906072 35 6 0 -5.140984 -3.197784 0.250841 36 1 0 -5.541072 -2.715138 1.148452 37 1 0 -5.467608 -4.244824 0.284022 38 6 0 -3.633790 -3.135977 0.251503 39 7 0 -2.945386 -4.181469 -0.206707 40 1 0 -3.348963 -5.049713 -0.536100 41 6 0 -1.612515 -3.923617 -0.174391 42 1 0 -0.830399 -4.599495 -0.481305 43 7 0 -1.451391 -2.673186 0.322320 44 6 0 -2.684091 -2.157112 0.594858 45 1 0 -2.834463 -1.170307 1.000627 46 6 0 -7.271567 -2.417150 -0.809134 47 8 0 -7.756162 -1.569783 -0.056425 48 7 0 -8.022578 -3.220120 -1.551532 49 1 0 -7.597345 -3.836129 -2.230250 50 6 0 -9.476214 -3.160470 -1.462051 51 1 0 -9.764323 -3.003897 -0.421910 52 1 0 -9.876478 -2.334558 -2.059997 53 1 0 -9.896265 -4.101896 -1.821836 54 1 0 -4.994268 2.644757 2.168267 55 6 0 -4.362042 3.462587 1.805866 56 1 0 -4.266313 3.402516 0.718643 57 1 0 -4.861941 4.396970 2.076193 58 6 0 -3.022847 3.407836 2.532525 59 8 0 -2.967142 3.565337 3.757067 60 7 0 -1.947951 3.196573 1.779996 61 1 0 -2.035687 3.115120 0.770386 62 6 0 -0.607718 3.138382 2.346911 63 1 0 -0.732264 3.342964 3.413399 64 6 0 0.012048 1.754221 2.143627 65 1 0 -0.024684 1.498140 1.082665 66 1 0 1.074005 1.757108 2.423206 67 6 0 -0.686801 0.679064 2.939044 68 7 0 -0.508708 -0.587285 2.575459 69 6 0 -1.251503 -1.419608 3.355865 70 1 0 -1.258015 -2.497128 3.336032 71 7 0 -1.920992 -0.652215 4.240986 72 1 0 -2.504508 -0.980519 4.999265 73 6 0 -1.593593 0.654764 4.017513 74 1 0 -2.045678 1.467502 4.568383 75 6 0 0.300867 4.168556 1.711867 76 8 0 0.529533 4.136541 0.492487 77 7 0 0.781867 5.104542 2.524715 78 1 0 0.564878 5.062190 3.510617 79 6 0 1.705662 6.127026 2.054424 80 1 0 1.520945 6.298498 0.994357 81 1 0 1.535897 7.053991 2.607634 82 1 0 2.748744 5.817349 2.188091 83 30 0 0.138778 -1.709137 0.925010 84 6 0 4.044567 -2.121616 0.365318 85 6 0 3.533281 -2.708555 -0.809080 86 6 0 4.334239 -2.728515 -1.946823 87 6 0 5.620415 -2.173967 -1.919110 88 6 0 6.198459 -1.569052 -0.778788 89 6 0 7.513848 -0.996626 -0.731251 90 6 0 7.962790 -0.425974 0.474643 91 6 0 7.162581 -0.400432 1.628948 92 6 0 5.875011 -0.964838 1.571471 93 6 0 5.370028 -1.552375 0.388476 94 7 0 8.391601 -1.018481 -1.983776 95 6 0 8.768432 -2.148920 -2.206342 96 6 0 7.891908 -0.184206 -2.896125 97 16 0 3.095588 -2.073881 1.790407 98 8 0 2.886898 -0.648725 2.192058 99 8 0 3.805939 -2.818826 2.876687 100 7 0 1.772190 -2.718160 1.526347 101 1 0 1.770653 -3.691218 1.818406 102 1 0 6.969212 -0.504297 -3.424313 103 1 0 7.679960 0.803182 -2.470902 104 1 0 8.629825 -0.014512 -3.700902 105 1 0 9.259625 -2.637109 -1.347847 106 1 0 8.032735 -2.921320 -2.565712 107 1 0 9.548896 -2.181493 -2.999673 108 1 0 5.273316 -0.949994 2.468413 109 1 0 7.529854 0.039499 2.550099 110 1 0 8.963055 0.000882 0.486114 111 1 0 6.186998 -2.237443 -2.835993 112 1 0 3.976093 -3.180240 -2.867638 113 1 0 2.540461 -3.141197 -0.800452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480302 0.0253560 0.0225021 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.7919820665 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21845500 A.U. after 9 cycles Convg = 0.5570D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000148599 -0.000129729 -0.000096566 2 6 -0.001169340 -0.003134629 -0.002552770 3 1 -0.000082805 -0.000146523 0.000015972 4 1 -0.000143030 -0.000028196 0.000035348 5 6 -0.012087077 0.036954131 -0.027860185 6 8 0.002250811 -0.007797075 0.006858004 7 7 0.015354482 -0.029035219 0.017822779 8 1 -0.000127581 -0.000123078 -0.000062618 9 6 -0.010679537 0.007358006 0.003464260 10 1 -0.000035526 0.000074300 -0.000037718 11 6 0.015845926 0.001461323 0.005713164 12 1 0.000038338 -0.000043359 -0.000010769 13 1 0.000075345 -0.000073716 -0.000043035 14 6 0.009813857 -0.045289889 -0.016049980 15 7 -0.000593114 0.036705479 0.027000771 16 1 0.000004258 -0.000013032 -0.000008809 17 6 0.010444095 -0.034898972 0.005128303 18 1 -0.000086807 -0.000029216 0.000034073 19 7 -0.000149654 0.001604803 0.006167295 20 6 -0.021480462 0.031041047 -0.036321472 21 1 0.000149628 0.000046296 0.000022566 22 6 -0.016247445 0.016901039 0.005824830 23 8 -0.001719703 -0.004591730 0.004084678 24 7 0.010354853 -0.026069562 -0.005450272 25 1 -0.000141005 0.000002369 -0.000090121 26 6 -0.004439424 0.004238886 -0.003517274 27 1 -0.000046541 0.000001631 0.000003974 28 1 -0.000081097 0.000008386 0.000043076 29 6 0.003807400 0.020524311 -0.014542496 30 8 0.004218531 0.002917565 -0.000461173 31 7 0.004094457 -0.007154498 0.018793010 32 1 -0.000069202 -0.000243938 -0.000246253 33 6 -0.017650051 -0.001798472 -0.009256260 34 1 -0.000012918 0.000020497 -0.000077287 35 6 -0.004409580 0.010221465 0.007936877 36 1 -0.000027971 -0.000018577 0.000005933 37 1 -0.000040694 -0.000022013 0.000054861 38 6 -0.044787970 -0.012737611 0.004721060 39 7 0.037052724 0.027584201 -0.001079149 40 1 -0.000004210 0.000007434 -0.000001802 41 6 -0.027216094 0.000610229 0.004135194 42 1 0.000046075 -0.000064259 0.000079400 43 7 0.023188456 0.002062390 -0.002179294 44 6 0.022090882 -0.033157405 -0.008969336 45 1 0.000001533 0.000146253 -0.000008178 46 6 -0.008349803 -0.004524665 0.000774965 47 8 0.000600331 0.002088652 0.006962442 48 7 0.014264874 -0.012740333 -0.006844168 49 1 0.000084255 -0.000014666 0.000160978 50 6 0.001702696 -0.003993589 -0.002731067 51 1 0.000032875 -0.000038080 0.000011236 52 1 -0.000035044 0.000001404 0.000014883 53 1 -0.000028751 0.000051839 -0.000149170 54 1 -0.000032849 -0.000054514 0.000024870 55 6 0.000711003 0.002069666 0.000007955 56 1 0.000069533 -0.000038779 0.000040404 57 1 0.000005625 -0.000006637 0.000021898 58 6 -0.020302087 -0.024531825 0.012705565 59 8 0.002965827 -0.001319153 0.001473648 60 7 0.012849488 0.025348900 -0.012299017 61 1 -0.000125816 0.000004573 0.000010703 62 6 0.003003902 -0.006157764 0.007035250 63 1 -0.000067199 -0.000128531 -0.000020902 64 6 -0.002021819 -0.005303330 0.012161908 65 1 0.000016553 0.000014756 -0.000034036 66 1 0.000026515 -0.000015726 -0.000054818 67 6 -0.025265931 -0.020066902 0.011404353 68 7 0.076276474 -0.025719802 -0.004032162 69 6 -0.021656933 0.021727148 -0.006747196 70 1 -0.000021128 -0.000103563 -0.000139087 71 7 0.003891440 0.002538066 0.001751140 72 1 -0.000093509 -0.000134211 -0.000192287 73 6 -0.017312846 0.019026246 -0.012654647 74 1 -0.000028889 -0.000169988 -0.000091257 75 6 0.004560555 -0.008810382 -0.019850949 76 8 0.002456874 -0.001012553 0.004462345 77 7 -0.009974855 0.012093395 0.006822769 78 1 -0.000097425 -0.000116901 -0.000075396 79 6 -0.003385298 0.001553784 0.001686480 80 1 -0.000091723 -0.000009072 -0.000035905 81 1 0.000055976 0.000047225 0.000120438 82 1 0.000026748 0.000020658 -0.000065717 83 30 -0.009011245 0.046668447 0.019430707 84 6 0.020369040 0.021924582 -0.042118922 85 6 -0.014554112 0.005760083 0.026033368 86 6 -0.001081810 0.025462668 -0.002571542 87 6 0.011193452 -0.014513968 -0.015929025 88 6 0.001685423 -0.006386061 -0.001437659 89 6 -0.008273703 0.009520452 0.003457069 90 6 0.013974957 0.008158370 -0.025252356 91 6 0.010809176 -0.028390314 -0.012119616 92 6 -0.011102675 0.026386711 0.014068691 93 6 -0.006560194 -0.003179450 0.011445625 94 7 -0.256500421 -0.061121879 0.110510421 95 6 0.297726341 0.044853054 0.004292645 96 6 -0.047814097 0.006334965 -0.095333865 97 16 -0.052724376 0.069712043 0.104152767 98 8 0.003096704 -0.000237797 -0.024976686 99 8 0.008774391 0.000285954 -0.020451840 100 7 0.029617218 -0.116935218 -0.042310222 101 1 -0.000634898 0.000455651 -0.000651359 102 1 0.000093453 -0.000276403 -0.000218452 103 1 -0.000021336 0.000036275 -0.000035698 104 1 0.000009077 0.000136734 -0.000163316 105 1 0.000102124 0.000088076 0.000234644 106 1 0.000714348 -0.000669294 -0.000326704 107 1 0.000220479 0.000400436 -0.000268733 108 1 0.000096791 0.000171129 -0.000158441 109 1 0.000131609 -0.000090130 -0.000194053 110 1 0.000018816 -0.000200133 -0.000051052 111 1 -0.000096770 -0.000146744 0.000176331 112 1 -0.000102260 0.000079503 0.000211146 113 1 -0.000019354 0.000245564 -0.000102927 ------------------------------------------------------------------- Cartesian Forces: Max 0.297726341 RMS 0.028083461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298833842 RMS 0.022134399 Search for a local minimum. Step number 11 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Trust test= 1.25D+00 RLast= 1.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00354 0.00415 0.00654 0.00938 0.01092 Eigenvalues --- 0.01582 0.01616 0.01645 0.01680 0.01778 Eigenvalues --- 0.01823 0.01827 0.01913 0.01927 0.01946 Eigenvalues --- 0.01983 0.02003 0.02012 0.02013 0.02056 Eigenvalues --- 0.02081 0.02091 0.02146 0.02221 0.02241 Eigenvalues --- 0.02268 0.02421 0.02427 0.02465 0.02648 Eigenvalues --- 0.02794 0.04150 0.04199 0.04656 0.04847 Eigenvalues --- 0.05712 0.05718 0.05856 0.05887 0.05952 Eigenvalues --- 0.06211 0.06730 0.06876 0.07027 0.07090 Eigenvalues --- 0.07423 0.07451 0.07543 0.07548 0.07651 Eigenvalues --- 0.07706 0.07746 0.08177 0.08313 0.08906 Eigenvalues --- 0.09283 0.09342 0.09480 0.09619 0.09714 Eigenvalues --- 0.09717 0.09749 0.10183 0.15365 0.15534 Eigenvalues --- 0.15714 0.15839 0.15883 0.15926 0.15935 Eigenvalues --- 0.15939 0.15944 0.15962 0.15965 0.15976 Eigenvalues --- 0.15977 0.15992 0.15995 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16010 0.16036 0.16080 Eigenvalues --- 0.16258 0.17883 0.26853 0.34614 0.34694 Eigenvalues --- 0.34737 0.34750 0.34770 0.34777 0.34786 Eigenvalues --- 0.34789 0.34796 0.34803 0.34806 0.34817 Eigenvalues --- 0.34823 0.34830 0.34834 0.34841 0.34845 Eigenvalues --- 0.34859 0.34872 0.35004 0.35041 0.35115 Eigenvalues --- 0.35707 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36392 0.39590 0.40222 0.42594 0.45751 Eigenvalues --- 0.45814 0.45895 0.45942 0.45949 0.45976 Eigenvalues --- 0.46011 0.46437 0.53289 0.53351 0.53361 Eigenvalues --- 0.53369 0.53389 0.53403 0.53413 0.53428 Eigenvalues --- 0.53438 0.53472 0.534781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.49065232D-05. Quartic linear search produced a step of 0.25919. Iteration 1 RMS(Cart)= 0.00316011 RMS(Int)= 0.00001686 Iteration 2 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00039 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00257 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00232 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01720 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03402 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02774 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00423 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00627 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00744 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01634 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02720 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01339 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01061 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00726 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01113 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01541 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00091 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00579 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00766 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03732 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01575 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00435 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02969 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02852 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01374 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00863 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00339 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00696 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00138 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02515 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02125 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03440 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01336 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01546 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00324 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00066 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00490 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00200 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00686 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02607 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00502 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00256 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00495 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00543 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00274 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02025 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01249 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00410 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00206 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 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0.00330 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02072 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00495 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00441 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01644 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03265 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00905 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00605 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00419 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00071 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00057 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00215 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00694 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01090 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01260 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00868 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00343 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00458 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01136 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02447 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01498 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01386 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07222 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02311 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00293 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01359 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01274 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01026 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00038 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00727 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00348 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01749 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01719 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01343 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00747 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00434 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01322 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 0.00136 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00200 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00378 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01226 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.01022 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00427 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00345 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00184 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00236 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00104 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02769 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01144 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02187 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02030 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04044 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01495 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00913 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02624 0.00000 0.00000 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-0.00952 1.40289 D86 -2.76581 -0.00147 -0.00436 -0.00656 -0.01092 -2.77673 D87 2.53848 0.00129 -0.00490 -0.00692 -0.01182 2.52666 D88 -1.65805 0.00130 -0.00471 -0.00681 -0.01151 -1.66957 D89 0.44691 0.00122 -0.00555 -0.00736 -0.01291 0.43400 D90 -1.09973 0.00097 -0.00468 0.01239 0.00772 -1.09202 D91 2.05129 -0.00087 -0.00468 0.01239 0.00772 2.05901 D92 3.04704 0.00098 -0.00428 0.01226 0.00799 3.05503 D93 -0.08512 -0.00086 -0.00428 0.01226 0.00799 -0.07713 D94 0.92454 0.00093 -0.00513 0.01222 0.00709 0.93163 D95 -2.20762 -0.00091 -0.00513 0.01222 0.00709 -2.20053 D96 0.03988 -0.00029 0.00080 0.00184 0.00264 0.04252 D97 -3.09202 -0.00239 0.00080 0.00184 0.00264 -3.08938 D98 -0.04362 -0.00277 0.00001 -0.00009 -0.00008 -0.04370 D99 3.04617 -0.00036 -0.00078 -0.00189 -0.00267 3.04350 D100 -1.15462 -0.00059 -0.00080 -0.00180 -0.00259 -1.15721 D101 0.95416 -0.00271 -0.00080 -0.00180 -0.00259 0.95157 D102 0.94521 -0.00526 0.00003 -0.00025 -0.00022 0.94500 D103 2.98219 -0.00454 -0.00028 -0.00035 -0.00064 2.98155 D104 2.97796 -0.00090 -0.00066 -0.00058 -0.00124 2.97672 D105 -1.26825 -0.00018 -0.00097 -0.00069 -0.00166 -1.26991 D106 0.85607 0.00013 -0.00069 -0.00033 -0.00102 0.85504 D107 -1.19167 0.00239 0.00003 -0.00025 -0.00022 -1.19189 D108 0.84530 0.00311 -0.00028 -0.00035 -0.00064 0.84466 D109 -3.09716 -0.00021 0.00067 0.00043 0.00110 -3.09606 D110 0.00724 0.00443 0.00067 0.00043 0.00110 0.00834 D111 0.69298 -0.00114 -0.00004 0.00034 0.00030 0.69328 D112 -2.38888 -0.00155 -0.00004 0.00034 0.00030 -2.38858 D113 -1.32131 -0.00198 0.00035 0.00035 0.00070 -1.32061 D114 1.88002 -0.00239 0.00035 0.00035 0.00070 1.88072 D115 0.01147 0.00065 0.00382 0.00268 0.00651 0.01798 D116 -3.07530 0.00062 0.00382 0.00268 0.00651 -3.06879 D117 -3.06506 0.00181 0.00103 -0.00362 -0.00259 -3.06765 D118 0.31848 -0.00338 0.00103 -0.00362 -0.00259 0.31588 D119 2.38261 0.00876 0.00016 -0.00088 -0.00074 2.38188 D120 -1.11511 0.01882 0.00016 -0.00088 -0.00074 -1.11585 D121 -3.05759 -0.00031 -0.00301 -0.00506 -0.00807 -3.06566 D122 0.00974 -0.00041 -0.00400 -0.00153 -0.00554 0.00420 D123 3.06340 0.00030 -0.00099 0.00352 0.00253 3.06593 D124 3.08259 0.00016 -0.00342 -0.00242 -0.00583 3.07676 D125 3.06109 -0.00150 0.00299 0.00500 0.00798 3.06907 D126 -0.14525 0.00087 -0.00043 0.00257 0.00215 -0.14311 D127 0.05242 -0.00202 -0.00063 0.00026 -0.00036 0.05206 D128 -3.12766 0.00299 -0.00063 0.00026 -0.00036 -3.12802 D129 0.48803 -0.00019 0.00522 0.00803 0.01325 0.50128 D130 2.57147 -0.00017 0.00537 0.00826 0.01364 2.58510 D131 -1.60526 -0.00022 0.00485 0.00786 0.01270 -1.59256 D132 -2.74497 0.00039 0.00582 0.00776 0.01358 -2.73139 D133 -0.66153 0.00041 0.00597 0.00799 0.01396 -0.64756 D134 1.44493 0.00035 0.00545 0.00758 0.01303 1.45796 D135 3.12804 -0.00065 0.00052 0.00081 0.00134 3.12938 D136 -0.01407 0.00109 0.00052 0.00081 0.00134 -0.01273 D137 3.13250 0.00064 -0.00029 -0.00018 -0.00047 3.13203 D138 -3.12806 0.00045 -0.00056 -0.00084 -0.00140 -3.12946 D139 0.00548 -0.00004 -0.00084 -0.00102 -0.00186 0.00361 D140 3.12890 0.00211 -0.00045 0.00047 0.00002 3.12892 D141 -3.13290 -0.00192 0.00028 0.00018 0.00046 -3.13244 D142 -0.00478 0.00259 -0.00017 0.00065 0.00048 -0.00430 D143 0.01334 0.00566 0.00047 -0.00049 -0.00002 0.01332 D144 -3.12776 -0.00111 0.00047 -0.00049 -0.00002 -3.12778 D145 3.14100 0.00206 0.00006 0.00039 0.00044 3.14144 D146 -0.00147 -0.02605 0.00006 0.00039 0.00044 -0.00103 D147 3.13563 0.01120 -0.00004 -0.00008 -0.00012 3.13551 D148 -3.14054 -0.01123 -0.00006 -0.00040 -0.00045 -3.14099 D149 -0.00575 -0.01211 -0.00010 -0.00047 -0.00057 -0.00632 D150 3.12905 -0.00064 -0.00022 -0.00030 -0.00052 3.12852 D151 -3.13539 -0.00118 0.00004 0.00008 0.00012 -3.13528 D152 -0.00577 0.00024 -0.00018 -0.00023 -0.00041 -0.00618 D153 0.01250 -0.00001 0.00023 0.00031 0.00054 0.01304 D154 -3.12951 -0.00036 0.00023 0.00031 0.00054 -3.12897 D155 -0.92666 0.01001 0.00088 -0.00172 -0.00084 -0.92749 D156 1.22944 0.01010 0.00128 -0.00097 0.00031 1.22975 D157 -2.96736 0.01009 0.00108 -0.00083 0.00025 -2.96711 D158 3.02074 -0.01009 0.00088 -0.00172 -0.00084 3.01991 D159 -1.10634 -0.01001 0.00128 -0.00097 0.00031 -1.10604 D160 0.98004 -0.01001 0.00108 -0.00083 0.00025 0.98029 D161 -1.28436 0.00914 -0.00170 0.00231 0.00061 -1.28375 D162 0.86653 0.00917 -0.00129 0.00233 0.00104 0.86758 D163 2.91518 0.00916 -0.00153 0.00249 0.00096 2.91614 D164 1.05373 -0.00917 -0.00170 0.00231 0.00061 1.05434 D165 -3.07857 -0.00914 -0.00129 0.00233 0.00104 -3.07752 D166 -1.02992 -0.00914 -0.00153 0.00249 0.00096 -1.02896 D167 1.67674 0.00167 0.00746 -0.01604 -0.00858 1.66816 D168 -2.52024 -0.02944 0.00746 -0.01604 -0.00858 -2.52882 D169 -0.40859 0.02906 0.00746 -0.01604 -0.00858 -0.41717 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.023332 0.001800 NO RMS Displacement 0.003160 0.001200 NO Predicted change in Energy=-2.386461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.817522 6.005483 -2.834819 2 6 0 1.083629 5.528956 -2.183545 3 1 0 1.566666 5.010431 -1.354457 4 1 0 0.448258 6.310280 -1.748648 5 6 0 0.240599 4.592324 -3.046451 6 8 0 0.255296 4.694725 -4.279554 7 7 0 -0.429721 3.639151 -2.404092 8 1 0 -0.452324 3.646424 -1.386206 9 6 0 -1.277706 2.669790 -3.093072 10 1 0 -1.677844 3.149450 -3.993798 11 6 0 -0.463498 1.441082 -3.514926 12 1 0 -1.088672 0.717850 -4.050610 13 1 0 0.293520 1.779704 -4.230319 14 6 0 0.213634 0.759305 -2.339892 15 7 0 1.434119 1.163437 -1.990593 16 1 0 1.948579 1.903293 -2.451969 17 6 0 1.874794 0.487912 -0.896642 18 1 0 2.812476 0.625057 -0.382276 19 7 0 0.895525 -0.381166 -0.535126 20 6 0 -0.149762 -0.240011 -1.409649 21 1 0 -1.051392 -0.831066 -1.390786 22 6 0 -2.408543 2.259611 -2.156800 23 8 0 -2.467516 2.710967 -1.011628 24 7 0 -3.304248 1.409684 -2.644225 25 1 0 -3.183782 0.979304 -3.551231 26 6 0 -4.447504 0.960512 -1.860901 27 1 0 -4.308548 1.325336 -0.841045 28 1 0 -5.374969 1.408175 -2.245377 29 6 0 -4.564027 -0.556852 -1.904248 30 8 0 -3.905888 -1.217506 -2.706348 31 7 0 -5.418977 -1.085607 -1.035583 32 1 0 -6.032222 -0.505393 -0.468231 33 6 0 -5.756567 -2.507931 -0.970544 34 1 0 -5.441611 -2.976417 -1.906205 35 6 0 -5.140893 -3.197870 0.250959 36 1 0 -5.540819 -2.714451 1.148301 37 1 0 -5.467949 -4.244716 0.285368 38 6 0 -3.633700 -3.136041 0.251625 39 7 0 -2.945279 -4.181535 -0.206555 40 1 0 -3.348775 -5.049953 -0.535556 41 6 0 -1.612412 -3.923663 -0.174241 42 1 0 -0.830600 -4.600703 -0.479366 43 7 0 -1.451308 -2.673216 0.322437 44 6 0 -2.684017 -2.157153 0.594956 45 1 0 -2.833073 -1.169857 1.000040 46 6 0 -7.271484 -2.417297 -0.809046 47 8 0 -7.756094 -1.569916 -0.056362 48 7 0 -8.022480 -3.220299 -1.551425 49 1 0 -7.596890 -3.837500 -2.228816 50 6 0 -9.476117 -3.160668 -1.461951 51 1 0 -9.765305 -3.014101 -0.420647 52 1 0 -9.875346 -2.328785 -2.052324 53 1 0 -9.896296 -4.097938 -1.832182 54 1 0 -4.997200 2.649467 2.173966 55 6 0 -4.362055 3.462554 1.805805 56 1 0 -4.267122 3.394486 0.719041 57 1 0 -4.858703 4.400297 2.070429 58 6 0 -3.022863 3.407842 2.532470 59 8 0 -2.967164 3.565378 3.757008 60 7 0 -1.947961 3.196576 1.779951 61 1 0 -2.035822 3.117444 0.770183 62 6 0 -0.607729 3.138420 2.346873 63 1 0 -0.733522 3.343242 3.413254 64 6 0 0.012059 1.754262 2.143628 65 1 0 -0.024967 1.498241 1.082603 66 1 0 1.074182 1.756911 2.422489 67 6 0 -0.686778 0.679116 2.939072 68 7 0 -0.508664 -0.587239 2.575523 69 6 0 -1.251450 -1.419552 3.355948 70 1 0 -1.259635 -2.497004 3.334694 71 7 0 -1.920953 -0.652145 4.241046 72 1 0 -2.509815 -0.979493 4.995531 73 6 0 -1.593573 0.654832 4.017539 74 1 0 -2.049995 1.467469 4.565178 75 6 0 0.300843 4.168589 1.711804 76 8 0 0.529514 4.136545 0.492426 77 7 0 0.781826 5.104605 2.524629 78 1 0 0.564412 5.062201 3.510425 79 6 0 1.705608 6.127090 2.054313 80 1 0 1.512337 6.308764 0.997419 81 1 0 1.544860 7.049707 2.617346 82 1 0 2.748614 5.812251 2.176113 83 30 0 0.138844 -1.709127 0.925106 84 6 0 4.044641 -2.121563 0.365440 85 6 0 3.533368 -2.708542 -0.808944 86 6 0 4.334331 -2.728521 -1.946684 87 6 0 5.620499 -2.173953 -1.918981 88 6 0 6.198530 -1.568998 -0.778673 89 6 0 7.513910 -0.996552 -0.731146 90 6 0 7.962839 -0.425860 0.474734 91 6 0 7.162625 -0.400298 1.629035 92 6 0 5.875064 -0.964726 1.571568 93 6 0 5.370094 -1.552302 0.388587 94 7 0 8.391668 -1.018428 -1.983668 95 6 0 8.768516 -2.148867 -2.206202 96 6 0 7.891966 -0.184185 -2.896041 97 16 0 3.095657 -2.073804 1.790524 98 8 0 2.886944 -0.648640 2.192136 99 8 0 3.806015 -2.818708 2.876828 100 7 0 1.772269 -2.718109 1.526476 101 1 0 1.772450 -3.691611 1.810376 102 1 0 6.968456 -0.504293 -3.424025 103 1 0 7.680804 0.803794 -2.471470 104 1 0 8.629495 -0.014976 -3.701770 105 1 0 9.260671 -2.636886 -1.347524 106 1 0 8.033337 -2.923511 -2.566359 107 1 0 9.549718 -2.181269 -2.999937 108 1 0 5.273794 -0.950264 2.468453 109 1 0 7.529730 0.039423 2.550020 110 1 0 8.962766 0.001252 0.485881 111 1 0 6.186992 -2.237376 -2.835596 112 1 0 3.976444 -3.180550 -2.867127 113 1 0 2.540486 -3.140406 -0.802275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480301 0.0253559 0.0225019 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.7545214291 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21848883 A.U. after 8 cycles Convg = 0.8339D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000018922 -0.000006866 0.000009701 2 6 -0.001635867 -0.003490319 -0.002673993 3 1 0.000005372 -0.000000328 0.000023085 4 1 0.000016873 -0.000000257 0.000049773 5 6 -0.012089842 0.036969182 -0.027869242 6 8 0.002289341 -0.007768704 0.006867076 7 7 0.015296894 -0.029075817 0.017873736 8 1 -0.000018810 -0.000048649 -0.000013388 9 6 -0.010720689 0.007509039 0.003352186 10 1 -0.000002215 -0.000026775 -0.000009427 11 6 0.016020512 0.001198883 0.005701681 12 1 -0.000008539 -0.000007709 0.000007191 13 1 -0.000010040 -0.000001316 0.000011179 14 6 0.009802458 -0.045235204 -0.016075011 15 7 -0.000615727 0.036675448 0.027007530 16 1 -0.000009359 -0.000005839 0.000002731 17 6 0.010372219 -0.034912243 0.005167080 18 1 -0.000042993 -0.000015935 0.000012654 19 7 -0.000162747 0.001653129 0.006145264 20 6 -0.021352348 0.031055079 -0.036288257 21 1 0.000054954 0.000012548 -0.000024826 22 6 -0.016289701 0.016864174 0.005723167 23 8 -0.001689706 -0.004561667 0.004109666 24 7 0.010277415 -0.026060720 -0.005488171 25 1 -0.000083622 0.000009473 -0.000049408 26 6 -0.004543128 0.004293363 -0.003430841 27 1 0.000013703 -0.000001751 -0.000001605 28 1 -0.000000058 0.000004072 -0.000000632 29 6 0.003863930 0.020474285 -0.014747608 30 8 0.004200163 0.002966482 -0.000346797 31 7 0.003916854 -0.007369852 0.018807871 32 1 -0.000035102 -0.000063529 -0.000073118 33 6 -0.017534294 -0.001740510 -0.009391607 34 1 0.000009380 -0.000035356 -0.000015285 35 6 -0.004571137 0.010207679 0.008012371 36 1 -0.000007426 0.000008909 -0.000007262 37 1 0.000000584 0.000008200 -0.000007453 38 6 -0.044809339 -0.012778865 0.004709139 39 7 0.037022089 0.027590438 -0.001042971 40 1 -0.000005017 -0.000003558 -0.000008126 41 6 -0.027163620 0.000552284 0.004203403 42 1 0.000007125 -0.000008812 0.000026429 43 7 0.023291959 0.002067297 -0.002185951 44 6 0.022056296 -0.032997856 -0.008992565 45 1 -0.000000326 0.000001041 -0.000017376 46 6 -0.008215470 -0.004543455 0.000771161 47 8 0.000554094 0.002013589 0.006876005 48 7 0.014247108 -0.012653338 -0.006791569 49 1 0.000078313 -0.000037666 0.000134015 50 6 0.001668527 -0.003949324 -0.002889514 51 1 0.000045129 -0.000080443 0.000036104 52 1 -0.000059249 0.000021609 0.000072405 53 1 -0.000016649 0.000034666 -0.000052800 54 1 -0.000052258 0.000026319 0.000041223 55 6 0.000783649 0.001956334 0.000119223 56 1 -0.000015318 0.000006022 -0.000005465 57 1 -0.000023733 0.000006275 -0.000049419 58 6 -0.020236898 -0.024530852 0.012674661 59 8 0.002963719 -0.001343614 0.001505138 60 7 0.012806089 0.025300202 -0.012409886 61 1 -0.000025427 0.000014342 0.000037526 62 6 0.002918768 -0.006230580 0.007062645 63 1 -0.000001742 0.000003279 -0.000003769 64 6 -0.001988378 -0.005329791 0.012097564 65 1 -0.000000326 -0.000010055 -0.000013436 66 1 -0.000008646 -0.000019527 -0.000005298 67 6 -0.025264706 -0.020006224 0.011444775 68 7 0.076286359 -0.025652806 -0.003937624 69 6 -0.021675755 0.021606141 -0.006809079 70 1 -0.000003860 -0.000058380 -0.000079648 71 7 0.003851118 0.002484506 0.001537969 72 1 -0.000015626 -0.000041591 -0.000054244 73 6 -0.017376903 0.018760210 -0.012827832 74 1 -0.000005620 0.000034323 0.000022605 75 6 0.004536323 -0.008801827 -0.019827677 76 8 0.002387382 -0.000966051 0.004461727 77 7 -0.009943844 0.012018856 0.006837409 78 1 -0.000108263 -0.000078151 -0.000065926 79 6 -0.003388888 0.001574405 0.001730233 80 1 -0.000087458 0.000003624 -0.000041927 81 1 0.000061311 0.000013005 0.000077644 82 1 0.000062450 0.000010833 -0.000103422 83 30 -0.009025061 0.046678105 0.019456401 84 6 0.020385763 0.021886696 -0.042089922 85 6 -0.014577115 0.005967750 0.025863754 86 6 -0.001163551 0.025602354 -0.002386241 87 6 0.011137818 -0.014607215 -0.015795639 88 6 0.001681943 -0.006391495 -0.001445862 89 6 -0.008295624 0.009480907 0.003487873 90 6 0.013976382 0.008031537 -0.025310550 91 6 0.010908088 -0.028450067 -0.012269961 92 6 -0.011000479 0.026516618 0.013950043 93 6 -0.006528281 -0.003168386 0.011427907 94 7 -0.256238472 -0.061264698 0.110365228 95 6 0.298325634 0.045035229 0.004194071 96 6 -0.047790419 0.006224893 -0.095703535 97 16 -0.052725525 0.069677137 0.104184363 98 8 0.003155519 -0.000332111 -0.024983410 99 8 0.008777447 0.000322783 -0.020502830 100 7 0.028224968 -0.116398026 -0.043104156 101 1 0.000680578 -0.000039359 0.000156603 102 1 -0.000002506 -0.000001811 -0.000015661 103 1 0.000072557 -0.000001214 0.000004202 104 1 0.000015777 -0.000010008 0.000017128 105 1 0.000002045 -0.000040544 -0.000034504 106 1 0.000110045 -0.000214717 -0.000115026 107 1 0.000043843 0.000057182 -0.000048578 108 1 0.000016811 0.000025643 -0.000031096 109 1 0.000030988 -0.000016762 -0.000043415 110 1 0.000001283 -0.000058286 -0.000003605 111 1 -0.000013383 -0.000027260 0.000044910 112 1 -0.000029796 0.000017466 0.000048614 113 1 -0.000027985 0.000040223 0.000049407 ------------------------------------------------------------------- Cartesian Forces: Max 0.298325634 RMS 0.028090418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298572682 RMS 0.022119597 Search for a local minimum. Step number 12 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Trust test= 1.42D+00 RLast= 6.06D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00352 0.00362 0.00495 0.00827 0.00938 Eigenvalues --- 0.01578 0.01619 0.01641 0.01683 0.01784 Eigenvalues --- 0.01825 0.01829 0.01917 0.01926 0.01946 Eigenvalues --- 0.01984 0.02003 0.02008 0.02013 0.02080 Eigenvalues --- 0.02091 0.02128 0.02150 0.02239 0.02244 Eigenvalues --- 0.02272 0.02399 0.02428 0.02435 0.02626 Eigenvalues --- 0.02788 0.04144 0.04198 0.04658 0.04856 Eigenvalues --- 0.05715 0.05721 0.05857 0.05888 0.05957 Eigenvalues --- 0.06212 0.06667 0.06897 0.07032 0.07101 Eigenvalues --- 0.07426 0.07455 0.07544 0.07546 0.07645 Eigenvalues --- 0.07717 0.07974 0.08184 0.08315 0.08982 Eigenvalues --- 0.09299 0.09342 0.09481 0.09624 0.09711 Eigenvalues --- 0.09719 0.09781 0.10183 0.15509 0.15561 Eigenvalues --- 0.15759 0.15836 0.15888 0.15933 0.15937 Eigenvalues --- 0.15939 0.15944 0.15960 0.15964 0.15974 Eigenvalues --- 0.15975 0.15990 0.15995 0.15997 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16027 0.16082 0.16245 Eigenvalues --- 0.16524 0.17997 0.26861 0.34616 0.34692 Eigenvalues --- 0.34732 0.34750 0.34772 0.34777 0.34788 Eigenvalues --- 0.34794 0.34796 0.34805 0.34808 0.34822 Eigenvalues --- 0.34826 0.34833 0.34839 0.34842 0.34845 Eigenvalues --- 0.34860 0.34873 0.35003 0.35042 0.35113 Eigenvalues --- 0.35708 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36398 0.39846 0.40227 0.45750 0.45802 Eigenvalues --- 0.45895 0.45939 0.45949 0.45971 0.46007 Eigenvalues --- 0.46436 0.48170 0.52528 0.53341 0.53368 Eigenvalues --- 0.53370 0.53385 0.53403 0.53406 0.53424 Eigenvalues --- 0.53438 0.53444 0.539011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.81071978D-05. Quartic linear search produced a step of 0.68528. Iteration 1 RMS(Cart)= 0.00459563 RMS(Int)= 0.00003733 Iteration 2 RMS(Cart)= 0.00003752 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00039 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00260 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00230 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01721 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03404 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02776 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00424 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00627 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00743 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01639 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02716 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01346 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01062 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00722 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01110 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01541 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00099 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00580 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00763 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03728 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01574 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00432 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02968 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02853 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01378 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02493 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00863 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00336 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00700 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00137 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02517 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02122 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03444 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01335 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01545 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00318 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00064 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00488 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00199 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00684 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02605 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00501 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00252 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00497 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00543 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00282 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02030 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01256 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00407 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00206 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00156 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00352 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01039 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01600 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01601 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00077 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00634 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00923 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01080 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00909 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03779 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01361 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00372 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03002 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02983 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00044 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01959 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00441 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00330 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02075 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00495 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00437 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01642 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03271 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00906 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00595 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00418 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00068 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00054 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00207 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00688 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01090 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01255 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00865 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00338 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00458 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01139 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02445 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01494 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01383 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07223 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02314 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00294 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01363 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01263 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01032 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00033 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00733 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00345 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01753 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01723 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01341 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00746 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00434 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01319 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 0.00127 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00197 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00377 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01224 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.01021 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00430 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00340 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00183 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00230 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00080 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02764 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01159 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02190 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02032 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04043 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01499 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00913 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02630 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02436 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00340 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01134 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01507 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01503 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00145 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00632 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00353 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02667 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00777 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00872 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01534 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00437 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02656 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00869 0.00000 0.00000 0.00000 32.43904 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1.38794 D86 -2.77673 -0.00142 -0.00749 -0.00836 -0.01585 -2.79258 D87 2.52666 0.00127 -0.00810 -0.00925 -0.01735 2.50931 D88 -1.66957 0.00127 -0.00789 -0.00920 -0.01709 -1.68666 D89 0.43400 0.00127 -0.00885 -0.00914 -0.01799 0.41602 D90 -1.09202 0.00095 0.00529 0.00896 0.01425 -1.07777 D91 2.05901 -0.00088 0.00529 0.00896 0.01425 2.07326 D92 3.05503 0.00093 0.00547 0.00819 0.01366 3.06869 D93 -0.07713 -0.00090 0.00547 0.00819 0.01366 -0.06347 D94 0.93163 0.00095 0.00486 0.00889 0.01375 0.94538 D95 -2.20053 -0.00088 0.00486 0.00889 0.01375 -2.18678 D96 0.04252 -0.00033 0.00181 0.00009 0.00189 0.04442 D97 -3.08938 -0.00243 0.00181 0.00009 0.00189 -3.08749 D98 -0.04370 -0.00275 -0.00005 -0.00002 -0.00007 -0.04377 D99 3.04350 -0.00033 -0.00183 -0.00010 -0.00193 3.04158 D100 -1.15721 -0.00058 -0.00178 -0.00008 -0.00185 -1.15907 D101 0.95157 -0.00270 -0.00178 -0.00008 -0.00185 0.94971 D102 0.94500 -0.00527 -0.00015 -0.00008 -0.00023 0.94477 D103 2.98155 -0.00454 -0.00044 0.00003 -0.00040 2.98115 D104 2.97672 -0.00087 -0.00085 0.00009 -0.00076 2.97596 D105 -1.26991 -0.00014 -0.00114 0.00020 -0.00093 -1.27084 D106 0.85504 0.00018 -0.00070 0.00017 -0.00053 0.85451 D107 -1.19189 0.00239 -0.00015 -0.00008 -0.00023 -1.19212 D108 0.84466 0.00312 -0.00044 0.00003 -0.00040 0.84426 D109 -3.09606 -0.00024 0.00075 -0.00015 0.00060 -3.09546 D110 0.00834 0.00440 0.00075 -0.00015 0.00060 0.00895 D111 0.69328 -0.00113 0.00021 0.00009 0.00030 0.69358 D112 -2.38858 -0.00154 0.00021 0.00009 0.00030 -2.38828 D113 -1.32061 -0.00199 0.00048 -0.00008 0.00040 -1.32021 D114 1.88072 -0.00240 0.00048 -0.00008 0.00040 1.88111 D115 0.01798 0.00052 0.00446 -0.00142 0.00304 0.02102 D116 -3.06879 0.00048 0.00446 -0.00142 0.00304 -3.06575 D117 -3.06765 0.00187 -0.00178 -0.00127 -0.00305 -3.07070 D118 0.31588 -0.00333 -0.00178 -0.00127 -0.00305 0.31284 D119 2.38188 0.00893 -0.00051 -0.00038 -0.00091 2.38097 D120 -1.11585 0.01900 -0.00051 -0.00038 -0.00091 -1.11676 D121 -3.06566 -0.00017 -0.00553 -0.00109 -0.00662 -3.07228 D122 0.00420 -0.00042 -0.00380 0.00015 -0.00365 0.00056 D123 3.06593 0.00024 0.00173 0.00124 0.00297 3.06890 D124 3.07676 0.00022 -0.00400 0.00127 -0.00273 3.07403 D125 3.06907 -0.00161 0.00547 0.00106 0.00652 3.07559 D126 -0.14311 0.00088 0.00147 0.00233 0.00380 -0.13931 D127 0.05206 -0.00202 -0.00025 0.00045 0.00020 0.05226 D128 -3.12802 0.00300 -0.00025 0.00045 0.00020 -3.12782 D129 0.50128 -0.00019 0.00908 0.01082 0.01990 0.52117 D130 2.58510 -0.00019 0.00934 0.01079 0.02014 2.60524 D131 -1.59256 -0.00019 0.00870 0.01085 0.01955 -1.57301 D132 -2.73139 0.00038 0.00930 0.01038 0.01968 -2.71171 D133 -0.64756 0.00038 0.00957 0.01035 0.01992 -0.62764 D134 1.45796 0.00037 0.00893 0.01041 0.01934 1.47730 D135 3.12938 -0.00065 0.00092 -0.00002 0.00090 3.13028 D136 -0.01273 0.00106 0.00092 -0.00002 0.00090 -0.01184 D137 3.13203 0.00064 -0.00032 -0.00009 -0.00041 3.13162 D138 -3.12946 0.00047 -0.00096 0.00003 -0.00093 -3.13039 D139 0.00361 -0.00001 -0.00128 -0.00006 -0.00134 0.00227 D140 3.12892 0.00210 0.00001 -0.00053 -0.00052 3.12840 D141 -3.13244 -0.00194 0.00032 0.00009 0.00040 -3.13203 D142 -0.00430 0.00258 0.00033 -0.00045 -0.00012 -0.00441 D143 0.01332 0.00566 -0.00002 0.00055 0.00054 0.01385 D144 -3.12778 -0.00109 -0.00002 0.00055 0.00054 -3.12725 D145 3.14144 0.00204 0.00030 0.00000 0.00030 -3.14145 D146 -0.00103 -0.02603 0.00030 0.00000 0.00030 -0.00073 D147 3.13551 0.01119 -0.00008 -0.00006 -0.00014 3.13537 D148 -3.14099 -0.01121 -0.00031 0.00000 -0.00031 -3.14130 D149 -0.00632 -0.01209 -0.00039 -0.00006 -0.00046 -0.00677 D150 3.12852 -0.00063 -0.00036 -0.00001 -0.00037 3.12816 D151 -3.13528 -0.00118 0.00008 0.00006 0.00014 -3.13513 D152 -0.00618 0.00025 -0.00028 0.00006 -0.00022 -0.00640 D153 0.01304 -0.00002 0.00037 0.00001 0.00037 0.01341 D154 -3.12897 -0.00037 0.00037 0.00001 0.00037 -3.12860 D155 -0.92749 0.01009 -0.00057 0.00028 -0.00030 -0.92779 D156 1.22975 0.01007 0.00021 -0.00028 -0.00007 1.22968 D157 -2.96711 0.01004 0.00017 -0.00083 -0.00066 -2.96776 D158 3.01991 -0.01001 -0.00057 0.00028 -0.00030 3.01961 D159 -1.10604 -0.01003 0.00021 -0.00028 -0.00007 -1.10610 D160 0.98029 -0.01006 0.00017 -0.00083 -0.00066 0.97964 D161 -1.28375 0.00913 0.00042 0.00103 0.00144 -1.28230 D162 0.86758 0.00914 0.00072 0.00114 0.00186 0.86943 D163 2.91614 0.00914 0.00066 0.00095 0.00161 2.91775 D164 1.05434 -0.00914 0.00042 0.00103 0.00144 1.05578 D165 -3.07752 -0.00913 0.00072 0.00114 0.00186 -3.07567 D166 -1.02896 -0.00913 0.00066 0.00095 0.00161 -1.02735 D167 1.66816 0.00179 -0.00588 -0.00959 -0.01548 1.65269 D168 -2.52882 -0.02944 -0.00588 -0.00959 -0.01548 -2.54429 D169 -0.41717 0.02914 -0.00588 -0.00959 -0.01548 -0.43264 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.035017 0.001800 NO RMS Displacement 0.004596 0.001200 NO Predicted change in Energy=-1.516390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.813348 6.010116 -2.836075 2 6 0 1.083595 5.528866 -2.183729 3 1 0 1.570198 5.009635 -1.357205 4 1 0 0.447091 6.306966 -1.744305 5 6 0 0.240579 4.592185 -3.046596 6 8 0 0.255277 4.694533 -4.279704 7 7 0 -0.429729 3.639032 -2.404198 8 1 0 -0.455046 3.648195 -1.386400 9 6 0 -1.277701 2.669630 -3.093138 10 1 0 -1.677599 3.149343 -3.994023 11 6 0 -0.463476 1.440915 -3.514936 12 1 0 -1.089189 0.717514 -4.049886 13 1 0 0.293139 1.778790 -4.231043 14 6 0 0.213662 0.759197 -2.339872 15 7 0 1.434142 1.163360 -1.990589 16 1 0 1.948297 1.903565 -2.451729 17 6 0 1.874823 0.487887 -0.896607 18 1 0 2.811775 0.626238 -0.381230 19 7 0 0.895564 -0.381187 -0.535055 20 6 0 -0.149723 -0.240083 -1.409586 21 1 0 -1.050315 -0.832758 -1.391608 22 6 0 -2.408535 2.259477 -2.156850 23 8 0 -2.467516 2.710882 -1.011698 24 7 0 -3.304228 1.409518 -2.644240 25 1 0 -3.185924 0.983010 -3.553312 26 6 0 -4.447480 0.960365 -1.860899 27 1 0 -4.307966 1.324870 -0.840993 28 1 0 -5.374969 1.408730 -2.244532 29 6 0 -4.563983 -0.557002 -1.904181 30 8 0 -3.905834 -1.217683 -2.706250 31 7 0 -5.418928 -1.085731 -1.035494 32 1 0 -6.036254 -0.505330 -0.472515 33 6 0 -5.756500 -2.508056 -0.970394 34 1 0 -5.441777 -2.976582 -1.906200 35 6 0 -5.140820 -3.197934 0.251139 36 1 0 -5.540607 -2.713948 1.148270 37 1 0 -5.468090 -4.244671 0.286256 38 6 0 -3.633628 -3.136086 0.251806 39 7 0 -2.945192 -4.181591 -0.206327 40 1 0 -3.348678 -5.050101 -0.535079 41 6 0 -1.612329 -3.923700 -0.174022 42 1 0 -0.830725 -4.601647 -0.477658 43 7 0 -1.451241 -2.673230 0.322602 44 6 0 -2.683957 -2.157171 0.595097 45 1 0 -2.832295 -1.169460 0.999445 46 6 0 -7.271419 -2.417434 -0.808903 47 8 0 -7.756041 -1.570027 -0.056257 48 7 0 -8.022403 -3.220478 -1.551249 49 1 0 -7.596523 -3.838994 -2.227232 50 6 0 -9.476041 -3.160862 -1.461780 51 1 0 -9.766838 -3.029780 -0.418779 52 1 0 -9.873789 -2.319839 -2.040061 53 1 0 -9.896408 -4.091887 -1.847076 54 1 0 -5.002228 2.658425 2.184539 55 6 0 -4.362070 3.462567 1.805699 56 1 0 -4.268361 3.380820 0.719806 57 1 0 -4.852595 4.406696 2.059083 58 6 0 -3.022878 3.407904 2.532369 59 8 0 -2.967184 3.565494 3.756900 60 7 0 -1.947972 3.196619 1.779861 61 1 0 -2.035792 3.119114 0.770015 62 6 0 -0.607741 3.138504 2.346788 63 1 0 -0.734197 3.343517 3.413100 64 6 0 0.012065 1.754346 2.143605 65 1 0 -0.025259 1.498352 1.082536 66 1 0 1.074265 1.756913 2.422017 67 6 0 -0.686759 0.679226 2.939094 68 7 0 -0.508628 -0.587144 2.575599 69 6 0 -1.251405 -1.419432 3.356059 70 1 0 -1.261522 -2.496811 3.333101 71 7 0 -1.920920 -0.651996 4.241123 72 1 0 -2.514126 -0.978630 4.992460 73 6 0 -1.593556 0.654977 4.017560 74 1 0 -2.051976 1.467622 4.563627 75 6 0 0.300819 4.168658 1.711676 76 8 0 0.529493 4.136563 0.492300 77 7 0 0.781789 5.104715 2.524462 78 1 0 0.564421 5.062100 3.510244 79 6 0 1.705559 6.127191 2.054103 80 1 0 1.499486 6.324113 1.002266 81 1 0 1.558260 7.043114 2.631408 82 1 0 2.748203 5.804629 2.157538 83 30 0 0.138897 -1.709095 0.925233 84 6 0 4.044701 -2.121505 0.365592 85 6 0 3.533438 -2.708541 -0.808767 86 6 0 4.334403 -2.728559 -1.946504 87 6 0 5.620564 -2.173974 -1.918823 88 6 0 6.198584 -1.568962 -0.778541 89 6 0 7.513957 -0.996497 -0.731036 90 6 0 7.962877 -0.425747 0.474820 91 6 0 7.162660 -0.400146 1.629118 92 6 0 5.875107 -0.964592 1.571674 93 6 0 5.370147 -1.552226 0.388717 94 7 0 8.391718 -1.018416 -1.983555 95 6 0 8.768581 -2.148860 -2.206039 96 6 0 7.892007 -0.184219 -2.895965 97 16 0 3.095713 -2.073696 1.790673 98 8 0 2.886981 -0.648518 2.192222 99 8 0 3.806078 -2.818544 2.877010 100 7 0 1.772334 -2.718030 1.526650 101 1 0 1.776163 -3.694723 1.796762 102 1 0 6.967431 -0.503409 -3.423350 103 1 0 7.682558 0.804369 -2.471929 104 1 0 8.629148 -0.016419 -3.702586 105 1 0 9.261234 -2.637473 -1.347634 106 1 0 8.032310 -2.924034 -2.566457 107 1 0 9.549718 -2.181847 -3.000597 108 1 0 5.274108 -0.950396 2.468491 109 1 0 7.529675 0.039396 2.549964 110 1 0 8.962525 0.001552 0.485824 111 1 0 6.187193 -2.237824 -2.835073 112 1 0 3.976731 -3.180882 -2.866625 113 1 0 2.540509 -3.139806 -0.803126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480300 0.0253559 0.0225017 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.7161300503 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21851088 A.U. after 8 cycles Convg = 0.6830D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000104888 0.000066413 0.000063965 2 6 -0.001875897 -0.003703607 -0.002690989 3 1 0.000049344 0.000083847 0.000017739 4 1 0.000101938 0.000015631 0.000040883 5 6 -0.012128257 0.036975154 -0.027883235 6 8 0.002329696 -0.007745667 0.006878919 7 7 0.015268171 -0.029137679 0.017892336 8 1 0.000054734 0.000028732 0.000023810 9 6 -0.010747955 0.007571738 0.003269189 10 1 0.000016999 -0.000061854 0.000012530 11 6 0.016108987 0.001044269 0.005700703 12 1 -0.000027925 0.000015779 0.000013141 13 1 -0.000050347 0.000039734 0.000035199 14 6 0.009795554 -0.045198429 -0.016090161 15 7 -0.000651300 0.036648993 0.027011998 16 1 -0.000012212 0.000001860 0.000008714 17 6 0.010292392 -0.034938210 0.005206005 18 1 0.000006074 0.000001230 -0.000007674 19 7 -0.000173976 0.001687523 0.006119590 20 6 -0.021233954 0.031069082 -0.036289036 21 1 -0.000028035 -0.000012456 -0.000038896 22 6 -0.016340259 0.016831171 0.005654613 23 8 -0.001645498 -0.004531696 0.004142923 24 7 0.010184188 -0.026036062 -0.005515212 25 1 -0.000012387 0.000005698 -0.000004161 26 6 -0.004580800 0.004334225 -0.003386827 27 1 0.000035220 -0.000001939 -0.000006301 28 1 0.000047350 -0.000001866 -0.000025695 29 6 0.003940138 0.020449205 -0.014939677 30 8 0.004182069 0.002999979 -0.000243848 31 7 0.003770953 -0.007555307 0.018808573 32 1 0.000007755 0.000087086 0.000074816 33 6 -0.017443739 -0.001725522 -0.009494849 34 1 0.000013385 -0.000038468 0.000030143 35 6 -0.004672202 0.010214791 0.008040569 36 1 0.000009062 0.000017376 -0.000009113 37 1 0.000022985 0.000019056 -0.000036224 38 6 -0.044819706 -0.012797183 0.004696166 39 7 0.037000024 0.027585193 -0.001016964 40 1 -0.000002211 -0.000006630 -0.000008535 41 6 -0.027130371 0.000503398 0.004259941 42 1 -0.000019938 0.000028715 -0.000019883 43 7 0.023360288 0.002072306 -0.002191277 44 6 0.022033740 -0.032900447 -0.009025150 45 1 -0.000001577 -0.000083224 -0.000011488 46 6 -0.008105423 -0.004559140 0.000796076 47 8 0.000528700 0.001910243 0.006775832 48 7 0.014235231 -0.012565255 -0.006757855 49 1 0.000070705 -0.000052297 0.000110480 50 6 0.001604486 -0.003917000 -0.002942092 51 1 0.000050799 -0.000100104 0.000048058 52 1 -0.000066376 0.000034481 0.000103728 53 1 -0.000007943 0.000021584 0.000000097 54 1 -0.000046677 0.000061675 0.000033417 55 6 0.000767922 0.001916746 0.000183929 56 1 -0.000061567 0.000031732 -0.000027287 57 1 -0.000035898 0.000012956 -0.000074565 58 6 -0.020142925 -0.024554556 0.012674284 59 8 0.002941775 -0.001352509 0.001508483 60 7 0.012759793 0.025286141 -0.012443007 61 1 0.000054617 0.000005991 0.000026124 62 6 0.002852636 -0.006264251 0.007086066 63 1 0.000036780 0.000070758 0.000007480 64 6 -0.001974556 -0.005366375 0.012047093 65 1 -0.000007911 -0.000016377 0.000007702 66 1 -0.000022167 -0.000007301 0.000025509 67 6 -0.025262234 -0.019958063 0.011491506 68 7 0.076308866 -0.025616094 -0.003887279 69 6 -0.021691237 0.021500860 -0.006898408 70 1 0.000003398 -0.000011518 -0.000011052 71 7 0.003820025 0.002432681 0.001378723 72 1 0.000038428 0.000040124 0.000059372 73 6 -0.017412949 0.018637399 -0.012925047 74 1 0.000014623 0.000126176 0.000079023 75 6 0.004528952 -0.008799326 -0.019802733 76 8 0.002283747 -0.000892049 0.004471524 77 7 -0.009912404 0.011951316 0.006873300 78 1 -0.000110858 -0.000058744 -0.000060814 79 6 -0.003342541 0.001581675 0.001686835 80 1 -0.000086963 0.000016120 -0.000049969 81 1 0.000059080 -0.000002182 0.000051131 82 1 0.000079582 -0.000004617 -0.000118602 83 30 -0.009043657 0.046669420 0.019494197 84 6 0.020400641 0.021924192 -0.042046542 85 6 -0.014625695 0.006134875 0.025780082 86 6 -0.001217819 0.025685091 -0.002245723 87 6 0.011115386 -0.014686167 -0.015677178 88 6 0.001671108 -0.006392640 -0.001452854 89 6 -0.008301402 0.009475318 0.003512996 90 6 0.013977432 0.007915456 -0.025343458 91 6 0.010988155 -0.028500823 -0.012386495 92 6 -0.010926897 0.026606181 0.013861870 93 6 -0.006498287 -0.003153040 0.011403570 94 7 -0.256070575 -0.061221919 0.110336054 95 6 0.298773221 0.044790573 0.003932051 96 6 -0.047757529 0.006229835 -0.095889449 97 16 -0.052663892 0.069657095 0.104284359 98 8 0.003247778 -0.000515682 -0.024998256 99 8 0.008770516 0.000405800 -0.020583886 100 7 0.027597267 -0.116134565 -0.043491832 101 1 0.001134194 -0.000275339 0.000532881 102 1 -0.000016963 0.000142580 0.000138864 103 1 0.000074674 -0.000025326 0.000012249 104 1 -0.000007998 -0.000091286 0.000091162 105 1 -0.000126096 -0.000111174 -0.000178408 106 1 -0.000179469 0.000256004 0.000088506 107 1 -0.000135617 -0.000181063 0.000117553 108 1 -0.000041055 -0.000076319 0.000065609 109 1 -0.000050513 0.000038009 0.000075002 110 1 -0.000009453 0.000065797 0.000023008 111 1 0.000021248 0.000048710 -0.000074572 112 1 0.000032990 -0.000030425 -0.000082358 113 1 -0.000018600 -0.000112002 0.000106660 ------------------------------------------------------------------- Cartesian Forces: Max 0.298773221 RMS 0.028096895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298412817 RMS 0.022111200 Search for a local minimum. Step number 13 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 Trust test= 1.45D+00 RLast= 8.30D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00183 0.00358 0.00446 0.00796 0.00938 Eigenvalues --- 0.01605 0.01627 0.01681 0.01703 0.01788 Eigenvalues --- 0.01825 0.01837 0.01917 0.01926 0.01946 Eigenvalues --- 0.01985 0.02003 0.02011 0.02013 0.02080 Eigenvalues --- 0.02091 0.02131 0.02153 0.02239 0.02264 Eigenvalues --- 0.02330 0.02420 0.02428 0.02568 0.02646 Eigenvalues --- 0.02808 0.04141 0.04196 0.04658 0.04873 Eigenvalues --- 0.05718 0.05728 0.05859 0.05893 0.05961 Eigenvalues --- 0.06213 0.06662 0.06957 0.07037 0.07108 Eigenvalues --- 0.07427 0.07458 0.07541 0.07547 0.07641 Eigenvalues --- 0.07715 0.08034 0.08200 0.08350 0.08962 Eigenvalues --- 0.09305 0.09342 0.09480 0.09627 0.09709 Eigenvalues --- 0.09719 0.09806 0.10184 0.15516 0.15580 Eigenvalues --- 0.15797 0.15826 0.15892 0.15934 0.15938 Eigenvalues --- 0.15942 0.15947 0.15964 0.15966 0.15973 Eigenvalues --- 0.15975 0.15989 0.15994 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16008 0.16039 0.16112 0.16495 Eigenvalues --- 0.16711 0.17972 0.26870 0.34618 0.34698 Eigenvalues --- 0.34732 0.34749 0.34772 0.34777 0.34789 Eigenvalues --- 0.34792 0.34796 0.34805 0.34811 0.34822 Eigenvalues --- 0.34826 0.34833 0.34840 0.34844 0.34853 Eigenvalues --- 0.34863 0.34890 0.35005 0.35043 0.35114 Eigenvalues --- 0.35710 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36403 0.39372 0.40225 0.45750 0.45796 Eigenvalues --- 0.45895 0.45940 0.45949 0.45974 0.46007 Eigenvalues --- 0.46433 0.47679 0.53315 0.53346 0.53367 Eigenvalues --- 0.53373 0.53386 0.53404 0.53405 0.53425 Eigenvalues --- 0.53438 0.53451 0.594971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.66746396D-05. Quartic linear search produced a step of 0.74404. Iteration 1 RMS(Cart)= 0.00614010 RMS(Int)= 0.00007349 Iteration 2 RMS(Cart)= 0.00007517 RMS(Int)= 0.00000720 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00040 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00263 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00227 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01722 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03406 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02777 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00425 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00627 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00744 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01642 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02713 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01349 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01064 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00720 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01108 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01541 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00104 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00581 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03725 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01575 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00431 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02967 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02854 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01379 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02493 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00863 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00699 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00133 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02518 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02121 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01336 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01543 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00314 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00062 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00486 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00198 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00682 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02604 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00499 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00250 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00499 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00545 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00290 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02036 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01263 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00405 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00205 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 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0.00329 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02078 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00495 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00434 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01641 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03274 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00905 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00586 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00417 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00066 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00053 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00196 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00681 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01089 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01249 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00862 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00332 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00457 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01141 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02446 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01492 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01382 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07223 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02314 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00294 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01365 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01257 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01036 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00030 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00740 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00343 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01754 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01725 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01340 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00745 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00435 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01316 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 0.00116 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00190 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00377 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01221 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.01017 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00433 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00333 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00182 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00221 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00073 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02763 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01168 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02193 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02038 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04038 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01501 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00914 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02631 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02437 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00341 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01134 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01508 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01504 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00144 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00631 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00353 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02666 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00774 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00871 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01534 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00437 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02657 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00869 0.00000 0.00000 0.00000 32.43904 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1.36566 D86 -2.79258 -0.00139 -0.01179 -0.01106 -0.02285 -2.81543 D87 2.50931 0.00126 -0.01291 -0.01196 -0.02487 2.48444 D88 -1.68666 0.00126 -0.01272 -0.01193 -0.02465 -1.71131 D89 0.41602 0.00129 -0.01338 -0.01185 -0.02523 0.39079 D90 -1.07777 0.00092 0.01060 0.00588 0.01648 -1.06128 D91 2.07326 -0.00088 0.01060 0.00588 0.01648 2.08974 D92 3.06869 0.00088 0.01016 0.00519 0.01535 3.08404 D93 -0.06347 -0.00092 0.01016 0.00519 0.01535 -0.04812 D94 0.94538 0.00094 0.01023 0.00590 0.01613 0.96151 D95 -2.18678 -0.00087 0.01023 0.00590 0.01613 -2.17065 D96 0.04442 -0.00037 0.00141 -0.00059 0.00082 0.04523 D97 -3.08749 -0.00245 0.00141 -0.00059 0.00082 -3.08667 D98 -0.04377 -0.00273 -0.00005 0.00003 -0.00003 -0.04380 D99 3.04158 -0.00031 -0.00143 0.00061 -0.00083 3.04075 D100 -1.15907 -0.00058 -0.00138 0.00058 -0.00080 -1.15986 D101 0.94971 -0.00269 -0.00138 0.00058 -0.00080 0.94891 D102 0.94477 -0.00528 -0.00017 0.00000 -0.00017 0.94460 D103 2.98115 -0.00454 -0.00030 0.00009 -0.00021 2.98094 D104 2.97596 -0.00085 -0.00056 0.00017 -0.00039 2.97557 D105 -1.27084 -0.00011 -0.00070 0.00027 -0.00043 -1.27128 D106 0.85451 0.00020 -0.00039 0.00017 -0.00022 0.85429 D107 -1.19212 0.00239 -0.00017 0.00000 -0.00017 -1.19229 D108 0.84426 0.00313 -0.00030 0.00009 -0.00021 0.84405 D109 -3.09546 -0.00026 0.00045 -0.00020 0.00025 -3.09521 D110 0.00895 0.00438 0.00045 -0.00020 0.00025 0.00920 D111 0.69358 -0.00112 0.00022 -0.00003 0.00019 0.69377 D112 -2.38828 -0.00154 0.00022 -0.00003 0.00019 -2.38809 D113 -1.32021 -0.00199 0.00029 -0.00013 0.00016 -1.32005 D114 1.88111 -0.00240 0.00029 -0.00013 0.00016 1.88127 D115 0.02102 0.00045 0.00226 -0.00171 0.00055 0.02158 D116 -3.06575 0.00040 0.00226 -0.00171 0.00055 -3.06520 D117 -3.07070 0.00194 -0.00227 -0.00046 -0.00273 -3.07343 D118 0.31284 -0.00328 -0.00227 -0.00046 -0.00273 0.31011 D119 2.38097 0.00902 -0.00068 -0.00020 -0.00090 2.38006 D120 -1.11676 0.01910 -0.00068 -0.00020 -0.00090 -1.11766 D121 -3.07228 -0.00006 -0.00492 0.00042 -0.00451 -3.07678 D122 0.00056 -0.00044 -0.00271 0.00087 -0.00185 -0.00129 D123 3.06890 0.00020 0.00221 0.00045 0.00266 3.07156 D124 3.07403 0.00024 -0.00203 0.00154 -0.00049 3.07354 D125 3.07559 -0.00171 0.00485 -0.00042 0.00444 3.08003 D126 -0.13931 0.00087 0.00282 0.00112 0.00394 -0.13537 D127 0.05226 -0.00201 0.00015 0.00046 0.00061 0.05287 D128 -3.12782 0.00300 0.00015 0.00046 0.00061 -3.12721 D129 0.52117 -0.00020 0.01480 0.01411 0.02892 0.55009 D130 2.60524 -0.00020 0.01498 0.01419 0.02917 2.63441 D131 -1.57301 -0.00018 0.01455 0.01416 0.02871 -1.54430 D132 -2.71171 0.00037 0.01464 0.01366 0.02830 -2.68340 D133 -0.62764 0.00036 0.01482 0.01373 0.02856 -0.59908 D134 1.47730 0.00038 0.01439 0.01371 0.02810 1.50540 D135 3.13028 -0.00064 0.00067 -0.00002 0.00065 3.13093 D136 -0.01184 0.00104 0.00067 -0.00002 0.00065 -0.01118 D137 3.13162 0.00063 -0.00031 0.00034 0.00003 3.13165 D138 -3.13039 0.00048 -0.00069 0.00002 -0.00067 -3.13106 D139 0.00227 0.00001 -0.00100 0.00036 -0.00064 0.00163 D140 3.12840 0.00212 -0.00039 0.00057 0.00018 3.12858 D141 -3.13203 -0.00195 0.00030 -0.00033 -0.00003 -3.13206 D142 -0.00441 0.00258 -0.00009 0.00024 0.00015 -0.00426 D143 0.01385 0.00564 0.00040 -0.00059 -0.00019 0.01367 D144 -3.12725 -0.00111 0.00040 -0.00059 -0.00019 -3.12743 D145 -3.14145 0.00204 0.00022 -0.00004 0.00019 -3.14126 D146 -0.00073 -0.02602 0.00022 -0.00004 0.00019 -0.00054 D147 3.13537 0.01118 -0.00011 0.00003 -0.00008 3.13529 D148 -3.14130 -0.01119 -0.00023 0.00004 -0.00019 -3.14150 D149 -0.00677 -0.01207 -0.00034 0.00007 -0.00027 -0.00704 D150 3.12816 -0.00063 -0.00027 0.00007 -0.00020 3.12795 D151 -3.13513 -0.00118 0.00011 -0.00003 0.00008 -3.13506 D152 -0.00640 0.00025 -0.00017 0.00004 -0.00013 -0.00653 D153 0.01341 -0.00003 0.00028 -0.00007 0.00021 0.01362 D154 -3.12860 -0.00038 0.00028 -0.00007 0.00021 -3.12839 D155 -0.92779 0.01008 -0.00022 0.00041 0.00019 -0.92760 D156 1.22968 0.01006 -0.00005 0.00053 0.00048 1.23016 D157 -2.96776 0.01007 -0.00049 0.00073 0.00024 -2.96752 D158 3.01961 -0.01002 -0.00022 0.00041 0.00019 3.01980 D159 -1.10610 -0.01004 -0.00005 0.00053 0.00048 -1.10562 D160 0.97964 -0.01003 -0.00049 0.00073 0.00024 0.97988 D161 -1.28230 0.00912 0.00107 0.00007 0.00114 -1.28116 D162 0.86943 0.00910 0.00138 -0.00020 0.00119 0.87062 D163 2.91775 0.00912 0.00120 0.00014 0.00134 2.91909 D164 1.05578 -0.00912 0.00107 0.00007 0.00114 1.05692 D165 -3.07567 -0.00914 0.00138 -0.00020 0.00119 -3.07448 D166 -1.02735 -0.00912 0.00120 0.00014 0.00134 -1.02601 D167 1.65269 0.00195 -0.01152 -0.00382 -0.01535 1.63734 D168 -2.54429 -0.02942 -0.01152 -0.00382 -0.01535 -2.55964 D169 -0.43264 0.02928 -0.01152 -0.00382 -0.01535 -0.44799 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.051165 0.001800 NO RMS Displacement 0.006140 0.001200 NO Predicted change in Energy=-1.268903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.809339 6.014557 -2.837273 2 6 0 1.083572 5.528774 -2.183925 3 1 0 1.574432 5.008456 -1.360560 4 1 0 0.446205 6.303244 -1.739235 5 6 0 0.240564 4.592050 -3.046753 6 8 0 0.255261 4.694345 -4.279864 7 7 0 -0.429738 3.638919 -2.404314 8 1 0 -0.456759 3.649192 -1.386575 9 6 0 -1.277702 2.669481 -3.093213 10 1 0 -1.677619 3.149139 -3.994173 11 6 0 -0.463468 1.440754 -3.514958 12 1 0 -1.089498 0.717292 -4.049489 13 1 0 0.292974 1.778323 -4.231358 14 6 0 0.213674 0.759092 -2.339865 15 7 0 1.434151 1.163279 -1.990597 16 1 0 1.948012 1.903869 -2.451438 17 6 0 1.874836 0.487856 -0.896586 18 1 0 2.811183 0.627219 -0.380382 19 7 0 0.895584 -0.381210 -0.534998 20 6 0 -0.149703 -0.240151 -1.409536 21 1 0 -1.049522 -0.834042 -1.392413 22 6 0 -2.408534 2.259360 -2.156907 23 8 0 -2.467519 2.710814 -1.011775 24 7 0 -3.304220 1.409374 -2.644262 25 1 0 -3.187975 0.986557 -3.555280 26 6 0 -4.447469 0.960246 -1.860902 27 1 0 -4.307586 1.324483 -0.840967 28 1 0 -5.374980 1.408988 -2.244045 29 6 0 -4.563961 -0.557124 -1.904119 30 8 0 -3.905807 -1.217834 -2.706160 31 7 0 -5.418902 -1.085822 -1.035410 32 1 0 -6.038766 -0.505266 -0.475206 33 6 0 -5.756464 -2.508147 -0.970250 34 1 0 -5.442024 -2.976818 -1.906125 35 6 0 -5.140779 -3.197969 0.251314 36 1 0 -5.540470 -2.713650 1.148315 37 1 0 -5.468120 -4.244661 0.286749 38 6 0 -3.633588 -3.136109 0.251979 39 7 0 -2.945144 -4.181629 -0.206109 40 1 0 -3.348651 -5.050152 -0.534788 41 6 0 -1.612282 -3.923726 -0.173814 42 1 0 -0.830789 -4.602256 -0.476418 43 7 0 -1.451205 -2.673233 0.322756 44 6 0 -2.683924 -2.157172 0.595228 45 1 0 -2.831999 -1.169178 0.998984 46 6 0 -7.271383 -2.417530 -0.808762 47 8 0 -7.756012 -1.570094 -0.056153 48 7 0 -8.022361 -3.220611 -1.551075 49 1 0 -7.596261 -3.840609 -2.225523 50 6 0 -9.475999 -3.161001 -1.461609 51 1 0 -9.769154 -3.052873 -0.416473 52 1 0 -9.871569 -2.306731 -2.021566 53 1 0 -9.896673 -4.082572 -1.868462 54 1 0 -5.007909 2.669061 2.196632 55 6 0 -4.362080 3.462605 1.805589 56 1 0 -4.269744 3.365509 0.720868 57 1 0 -4.845410 4.414022 2.045682 58 6 0 -3.022888 3.407983 2.532262 59 8 0 -2.967195 3.565626 3.756786 60 7 0 -1.947980 3.196674 1.779764 61 1 0 -2.035740 3.119845 0.769914 62 6 0 -0.607748 3.138593 2.346694 63 1 0 -0.734481 3.343709 3.412968 64 6 0 0.012068 1.754431 2.143570 65 1 0 -0.025466 1.498422 1.082485 66 1 0 1.074293 1.757013 2.421760 67 6 0 -0.686749 0.679340 2.939105 68 7 0 -0.508608 -0.587044 2.575665 69 6 0 -1.251379 -1.419304 3.356160 70 1 0 -1.263236 -2.496614 3.331688 71 7 0 -1.920901 -0.651835 4.241190 72 1 0 -2.517045 -0.978020 4.990364 73 6 0 -1.593546 0.655130 4.017571 74 1 0 -2.052351 1.467774 4.563345 75 6 0 0.300804 4.168727 1.711538 76 8 0 0.529479 4.136582 0.492164 77 7 0 0.781767 5.104822 2.524284 78 1 0 0.564769 5.061843 3.510107 79 6 0 1.705530 6.127285 2.053882 80 1 0 1.481222 6.346474 1.010026 81 1 0 1.578043 7.033030 2.651350 82 1 0 2.747026 5.793645 2.130250 83 30 0 0.138927 -1.709061 0.925347 84 6 0 4.044733 -2.121466 0.365725 85 6 0 3.533475 -2.708556 -0.808609 86 6 0 4.334441 -2.728617 -1.946345 87 6 0 5.620598 -2.174021 -1.918687 88 6 0 6.198613 -1.568956 -0.778430 89 6 0 7.513982 -0.996479 -0.730949 90 6 0 7.962896 -0.425674 0.474883 91 6 0 7.162679 -0.400029 1.629179 92 6 0 5.875130 -0.964488 1.571759 93 6 0 5.370175 -1.552176 0.388827 94 7 0 8.391744 -1.018445 -1.983467 95 6 0 8.768615 -2.148896 -2.205903 96 6 0 7.892027 -0.184291 -2.895913 97 16 0 3.095744 -2.073603 1.790803 98 8 0 2.887002 -0.648409 2.192292 99 8 0 3.806115 -2.818399 2.877172 100 7 0 1.772370 -2.717958 1.526808 101 1 0 1.780141 -3.698207 1.783483 102 1 0 6.966689 -0.503260 -3.422444 103 1 0 7.683647 0.804690 -2.472338 104 1 0 8.628647 -0.017541 -3.703328 105 1 0 9.261105 -2.637420 -1.347273 106 1 0 8.032511 -2.925065 -2.567013 107 1 0 9.550131 -2.181712 -3.000517 108 1 0 5.274264 -0.950431 2.468538 109 1 0 7.529657 0.039438 2.549933 110 1 0 8.962376 0.001749 0.485810 111 1 0 6.187109 -2.237738 -2.834873 112 1 0 3.976802 -3.180907 -2.866350 113 1 0 2.540430 -3.139305 -0.803334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480299 0.0253559 0.0225015 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.6758469288 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21853074 A.U. after 8 cycles Convg = 0.6319D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000133848 0.000099322 0.000081745 2 6 -0.001955317 -0.003808458 -0.002640356 3 1 0.000061467 0.000119156 0.000008942 4 1 0.000132157 0.000023215 0.000019472 5 6 -0.012179794 0.036979483 -0.027894881 6 8 0.002363352 -0.007732489 0.006886188 7 7 0.015260548 -0.029189972 0.017893551 8 1 0.000091356 0.000083708 0.000045912 9 6 -0.010763799 0.007589131 0.003223851 10 1 0.000026028 -0.000063276 0.000025106 11 6 0.016142260 0.000969599 0.005703538 12 1 -0.000030802 0.000028499 0.000012129 13 1 -0.000062060 0.000056364 0.000041307 14 6 0.009790911 -0.045176865 -0.016098302 15 7 -0.000686551 0.036630149 0.027015390 16 1 -0.000008921 0.000007902 0.000009488 17 6 0.010225677 -0.034963844 0.005237115 18 1 0.000047224 0.000015530 -0.000022490 19 7 -0.000180264 0.001708568 0.006098084 20 6 -0.021144383 0.031081682 -0.036307835 21 1 -0.000088602 -0.000030169 -0.000032456 22 6 -0.016392704 0.016802907 0.005609469 23 8 -0.001593659 -0.004505489 0.004176968 24 7 0.010095443 -0.026006731 -0.005531010 25 1 0.000057276 -0.000001008 0.000038627 26 6 -0.004578804 0.004356751 -0.003385441 27 1 0.000039024 -0.000001234 -0.000008272 28 1 0.000066165 -0.000006457 -0.000036029 29 6 0.004012579 0.020447285 -0.015071985 30 8 0.004165649 0.003012083 -0.000172744 31 7 0.003678571 -0.007675374 0.018807156 32 1 0.000043263 0.000178399 0.000169415 33 6 -0.017390143 -0.001722926 -0.009558141 34 1 0.000009298 -0.000021562 0.000055944 35 6 -0.004721634 0.010229473 0.008041232 36 1 0.000018871 0.000015466 -0.000005443 37 1 0.000031386 0.000019962 -0.000043713 38 6 -0.044821157 -0.012800714 0.004685814 39 7 0.036987472 0.027577227 -0.001002932 40 1 0.000001558 -0.000006280 -0.000004354 41 6 -0.027115025 0.000470298 0.004298486 42 1 -0.000034285 0.000049097 -0.000053447 43 7 0.023395391 0.002076222 -0.002193821 44 6 0.022021351 -0.032856321 -0.009054834 45 1 -0.000001061 -0.000118226 0.000000219 46 6 -0.008016389 -0.004572463 0.000839681 47 8 0.000536101 0.001779213 0.006666086 48 7 0.014231903 -0.012473235 -0.006747311 49 1 0.000062830 -0.000056635 0.000091422 50 6 0.001502534 -0.003889415 -0.002908125 51 1 0.000051696 -0.000103498 0.000050687 52 1 -0.000061374 0.000040719 0.000113459 53 1 -0.000001465 0.000012926 0.000023379 54 1 -0.000021805 0.000068348 0.000011949 55 6 0.000683005 0.001928038 0.000215072 56 1 -0.000073963 0.000039815 -0.000037682 57 1 -0.000030815 0.000015680 -0.000069145 58 6 -0.020032683 -0.024594857 0.012697766 59 8 0.002904532 -0.001347812 0.001494958 60 7 0.012725230 0.025286393 -0.012434239 61 1 0.000100512 -0.000003580 -0.000000015 62 6 0.002812718 -0.006277545 0.007102522 63 1 0.000053762 0.000095376 0.000013598 64 6 -0.001973201 -0.005395430 0.012020731 65 1 -0.000010136 -0.000013878 0.000020649 66 1 -0.000023416 0.000005231 0.000040415 67 6 -0.025263453 -0.019924316 0.011532139 68 7 0.076334103 -0.025605378 -0.003869529 69 6 -0.021706714 0.021421254 -0.006982249 70 1 0.000009526 0.000028691 0.000047589 71 7 0.003802677 0.002396991 0.001275841 72 1 0.000069843 0.000097795 0.000138397 73 6 -0.017420630 0.018608001 -0.012954695 74 1 0.000022666 0.000146528 0.000087239 75 6 0.004529015 -0.008805132 -0.019775488 76 8 0.002139173 -0.000776217 0.004495661 77 7 -0.009872324 0.011868518 0.006921706 78 1 -0.000110694 -0.000051678 -0.000059317 79 6 -0.003241876 0.001588597 0.001564169 80 1 -0.000086378 0.000021094 -0.000050309 81 1 0.000052575 -0.000007211 0.000033453 82 1 0.000078897 -0.000016579 -0.000119140 83 30 -0.009060311 0.046651823 0.019528712 84 6 0.020415255 0.021989688 -0.042004354 85 6 -0.014670931 0.006227532 0.025758087 86 6 -0.001247498 0.025714556 -0.002176835 87 6 0.011080614 -0.014736149 -0.015619509 88 6 0.001669280 -0.006390000 -0.001452787 89 6 -0.008316742 0.009465420 0.003518500 90 6 0.013975102 0.007846976 -0.025363120 91 6 0.011031631 -0.028528473 -0.012449380 92 6 -0.010888614 0.026649094 0.013817457 93 6 -0.006468071 -0.003140640 0.011387535 94 7 -0.255952351 -0.061278907 0.110287406 95 6 0.299009012 0.044758100 0.003802154 96 6 -0.047692024 0.006157471 -0.095987317 97 16 -0.052605193 0.069658620 0.104385879 98 8 0.003331658 -0.000697764 -0.025009446 99 8 0.008760666 0.000491128 -0.020661613 100 7 0.027444176 -0.116029116 -0.043621365 101 1 0.001123548 -0.000375636 0.000646395 102 1 -0.000059273 0.000235955 0.000182864 103 1 0.000056096 -0.000034638 0.000024330 104 1 -0.000015514 -0.000120402 0.000139070 105 1 -0.000119574 -0.000123398 -0.000235018 106 1 -0.000480220 0.000499355 0.000200141 107 1 -0.000184525 -0.000301996 0.000224460 108 1 -0.000070277 -0.000126526 0.000116101 109 1 -0.000094548 0.000066418 0.000139813 110 1 -0.000014633 0.000138467 0.000037127 111 1 0.000064350 0.000099936 -0.000127907 112 1 0.000073192 -0.000056215 -0.000151990 113 1 0.000000580 -0.000185110 0.000106626 ------------------------------------------------------------------- Cartesian Forces: Max 0.299009012 RMS 0.028100948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298315026 RMS 0.022106407 Search for a local minimum. Step number 14 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 Trust test= 1.57D+00 RLast= 1.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00086 0.00371 0.00444 0.00839 0.00938 Eigenvalues --- 0.01608 0.01631 0.01684 0.01753 0.01790 Eigenvalues --- 0.01825 0.01842 0.01914 0.01926 0.01946 Eigenvalues --- 0.01986 0.02003 0.02013 0.02017 0.02081 Eigenvalues --- 0.02091 0.02114 0.02149 0.02238 0.02263 Eigenvalues --- 0.02320 0.02424 0.02428 0.02601 0.02753 Eigenvalues --- 0.03040 0.04138 0.04196 0.04657 0.04877 Eigenvalues --- 0.05719 0.05731 0.05859 0.05895 0.05960 Eigenvalues --- 0.06213 0.06657 0.07007 0.07039 0.07102 Eigenvalues --- 0.07428 0.07461 0.07539 0.07547 0.07634 Eigenvalues --- 0.07711 0.07893 0.08201 0.08315 0.08982 Eigenvalues --- 0.09301 0.09341 0.09479 0.09625 0.09708 Eigenvalues --- 0.09720 0.09794 0.10192 0.15510 0.15567 Eigenvalues --- 0.15806 0.15817 0.15892 0.15930 0.15939 Eigenvalues --- 0.15943 0.15951 0.15964 0.15969 0.15973 Eigenvalues --- 0.15977 0.15988 0.15993 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16009 0.16047 0.16119 0.16293 Eigenvalues --- 0.16805 0.18077 0.26881 0.34618 0.34704 Eigenvalues --- 0.34734 0.34747 0.34772 0.34777 0.34789 Eigenvalues --- 0.34792 0.34796 0.34805 0.34813 0.34822 Eigenvalues --- 0.34826 0.34833 0.34839 0.34843 0.34852 Eigenvalues --- 0.34862 0.34897 0.35008 0.35044 0.35120 Eigenvalues --- 0.35712 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36406 0.38807 0.40225 0.45619 0.45752 Eigenvalues --- 0.45895 0.45937 0.45948 0.45974 0.46000 Eigenvalues --- 0.46131 0.46451 0.53338 0.53364 0.53369 Eigenvalues --- 0.53385 0.53401 0.53406 0.53421 0.53433 Eigenvalues --- 0.53438 0.53463 0.612791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.01158066D-05. Quartic linear search produced a step of 1.10488. Iteration 1 RMS(Cart)= 0.01014119 RMS(Int)= 0.00021728 Iteration 2 RMS(Cart)= 0.00022394 RMS(Int)= 0.00000887 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00041 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00265 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00223 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01724 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03409 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02778 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00427 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00627 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00744 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01644 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02713 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01351 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01065 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00719 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01107 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01541 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00106 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00580 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00761 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03724 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01575 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00430 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02967 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02853 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01380 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00863 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00336 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00697 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00129 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02518 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03447 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01337 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01542 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00312 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00059 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00485 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00198 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00681 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02603 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00497 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00249 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00500 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00547 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00298 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02041 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01268 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00403 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00204 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00148 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00340 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01043 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01616 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01595 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00071 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00640 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00923 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01087 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00907 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03779 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01360 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00371 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03000 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02982 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00043 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01961 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00442 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00327 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02079 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00432 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01640 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03276 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00903 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00579 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00416 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00066 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00055 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00182 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00673 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01088 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01242 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00861 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00323 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00454 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01143 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02446 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01491 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01381 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07224 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02313 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00292 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01367 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01254 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01039 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00027 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00745 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00340 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01754 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01725 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01341 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00745 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00437 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01312 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 0.00102 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00178 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00380 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01217 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.01010 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00436 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00324 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00182 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00208 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00076 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02762 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01173 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02196 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02045 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04033 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01502 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00916 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02630 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02438 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00341 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01135 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01507 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01504 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00144 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00631 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00352 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02665 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00773 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00870 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01533 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00437 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02657 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00868 0.00000 0.00000 0.00000 32.43904 X92 -11.77866 -0.00677 0.00000 0.00000 0.00000 -11.77866 Y92 7.37938 0.02665 0.00000 0.00000 0.00000 7.37938 Z92 32.09322 0.01500 0.00000 0.00000 0.00000 32.09322 X93 -10.41806 -0.00593 0.00000 0.00000 0.00000 -10.41806 Y93 6.47042 -0.00253 0.00000 0.00000 0.00000 6.47042 Z93 29.98051 0.01147 0.00000 0.00000 0.00000 29.98051 X94 -9.03667 -0.23938 0.00000 0.00000 0.00000 -9.03667 Y94 12.78211 -0.05623 0.00000 0.00000 0.00000 12.78211 Z94 26.52042 0.12167 0.00000 0.00000 0.00000 26.52042 X95 -6.75766 0.29832 0.00000 0.00000 0.00000 -6.75766 Y95 12.96352 0.04656 0.00000 0.00000 0.00000 12.96352 Z95 26.66404 0.00037 0.00000 0.00000 0.00000 26.66404 X96 -10.33491 -0.04978 0.00000 0.00000 0.00000 -10.33491 Y96 12.51377 0.00193 0.00000 0.00000 0.00000 12.51377 Z96 24.37747 -0.09385 0.00000 0.00000 0.00000 24.37747 X97 -11.07380 -0.05098 0.00000 0.00000 0.00000 -11.07380 Y97 1.75556 0.07761 0.00000 0.00000 0.00000 1.75556 Z97 31.93070 0.07618 0.00000 0.00000 0.00000 31.93070 X98 -13.88760 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2.97557 -0.00084 -0.00043 0.00022 -0.00021 2.97536 D105 -1.27128 -0.00010 -0.00048 0.00031 -0.00017 -1.27144 D106 0.85429 0.00021 -0.00025 0.00016 -0.00008 0.85421 D107 -1.19229 0.00239 -0.00019 0.00006 -0.00013 -1.19242 D108 0.84405 0.00313 -0.00023 0.00014 -0.00009 0.84397 D109 -3.09521 -0.00026 0.00028 -0.00022 0.00005 -3.09515 D110 0.00920 0.00436 0.00028 -0.00022 0.00005 0.00925 D111 0.69377 -0.00113 0.00022 -0.00009 0.00013 0.69390 D112 -2.38809 -0.00154 0.00022 -0.00009 0.00013 -2.38796 D113 -1.32005 -0.00199 0.00018 -0.00016 0.00002 -1.32003 D114 1.88127 -0.00240 0.00018 -0.00016 0.00002 1.88129 D115 0.02158 0.00042 0.00061 -0.00160 -0.00099 0.02059 D116 -3.06520 0.00038 0.00061 -0.00160 -0.00099 -3.06619 D117 -3.07343 0.00199 -0.00301 0.00004 -0.00297 -3.07640 D118 0.31011 -0.00322 -0.00301 0.00004 -0.00297 0.30713 D119 2.38006 0.00908 -0.00100 0.00008 -0.00096 2.37910 D120 -1.11766 0.01915 -0.00100 0.00008 -0.00096 -1.11862 D121 -3.07678 0.00001 -0.00498 0.00145 -0.00353 -3.08031 D122 -0.00129 -0.00046 -0.00204 0.00142 -0.00063 -0.00192 D123 3.07156 0.00017 0.00294 -0.00003 0.00290 3.07446 D124 3.07354 0.00023 -0.00054 0.00144 0.00089 3.07443 D125 3.08003 -0.00178 0.00490 -0.00144 0.00346 3.08349 D126 -0.13537 0.00085 0.00436 0.00001 0.00436 -0.13101 D127 0.05287 -0.00201 0.00067 0.00026 0.00093 0.05380 D128 -3.12721 0.00299 0.00067 0.00026 0.00093 -3.12628 D129 0.55009 -0.00021 0.03195 0.01852 0.05047 0.60056 D130 2.63441 -0.00021 0.03223 0.01859 0.05082 2.68523 D131 -1.54430 -0.00019 0.03172 0.01854 0.05026 -1.49404 D132 -2.68340 0.00036 0.03127 0.01826 0.04953 -2.63387 D133 -0.59908 0.00035 0.03155 0.01834 0.04989 -0.54920 D134 1.50540 0.00038 0.03104 0.01828 0.04932 1.55472 D135 3.13093 -0.00062 0.00072 -0.00034 0.00038 3.13130 D136 -0.01118 0.00103 0.00072 -0.00034 0.00038 -0.01081 D137 3.13165 0.00061 0.00003 -0.00006 -0.00003 3.13162 D138 -3.13106 0.00048 -0.00074 0.00035 -0.00038 -3.13144 D139 0.00163 0.00003 -0.00071 0.00029 -0.00041 0.00122 D140 3.12858 0.00212 0.00020 -0.00036 -0.00016 3.12842 D141 -3.13206 -0.00196 -0.00003 0.00006 0.00003 -3.13203 D142 -0.00426 0.00257 0.00017 -0.00030 -0.00013 -0.00439 D143 0.01367 0.00564 -0.00021 0.00037 0.00016 0.01383 D144 -3.12743 -0.00109 -0.00021 0.00037 0.00016 -3.12727 D145 -3.14126 0.00203 0.00021 -0.00008 0.00012 -3.14113 D146 -0.00054 -0.02601 0.00021 -0.00008 0.00012 -0.00041 D147 3.13529 0.01118 -0.00008 0.00001 -0.00007 3.13522 D148 -3.14150 -0.01118 -0.00021 0.00009 -0.00013 3.14156 D149 -0.00704 -0.01206 -0.00030 0.00010 -0.00020 -0.00725 D150 3.12795 -0.00063 -0.00023 0.00008 -0.00014 3.12781 D151 -3.13506 -0.00117 0.00008 -0.00001 0.00007 -3.13498 D152 -0.00653 0.00025 -0.00014 0.00007 -0.00007 -0.00660 D153 0.01362 -0.00003 0.00023 -0.00008 0.00015 0.01376 D154 -3.12839 -0.00039 0.00023 -0.00008 0.00015 -3.12824 D155 -0.92760 0.01010 0.00021 0.00149 0.00170 -0.92590 D156 1.23016 0.01005 0.00053 0.00108 0.00162 1.23178 D157 -2.96752 0.01005 0.00027 0.00083 0.00109 -2.96643 D158 3.01980 -0.00999 0.00021 0.00149 0.00170 3.02150 D159 -1.10562 -0.01004 0.00053 0.00108 0.00162 -1.10400 D160 0.97988 -0.01004 0.00027 0.00083 0.00109 0.98097 D161 -1.28116 0.00911 0.00126 -0.00085 0.00041 -1.28075 D162 0.87062 0.00909 0.00131 -0.00078 0.00053 0.87114 D163 2.91909 0.00910 0.00148 -0.00091 0.00056 2.91965 D164 1.05692 -0.00911 0.00126 -0.00085 0.00041 1.05733 D165 -3.07448 -0.00913 0.00131 -0.00078 0.00053 -3.07396 D166 -1.02601 -0.00912 0.00148 -0.00091 0.00056 -1.02545 D167 1.63734 0.00210 -0.01696 0.00089 -0.01607 1.62127 D168 -2.55964 -0.02941 -0.01696 0.00089 -0.01607 -2.57571 D169 -0.44799 0.02941 -0.01696 0.00089 -0.01607 -0.46407 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.089816 0.001800 NO RMS Displacement 0.010143 0.001200 NO Predicted change in Energy=-1.744523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.804109 6.020348 -2.838783 2 6 0 1.083558 5.528665 -2.184169 3 1 0 1.580683 5.006651 -1.365516 4 1 0 0.445293 6.297915 -1.731838 5 6 0 0.240553 4.591894 -3.046949 6 8 0 0.255250 4.694127 -4.280066 7 7 0 -0.429745 3.638793 -2.404463 8 1 0 -0.457867 3.649731 -1.386760 9 6 0 -1.277705 2.669317 -3.093312 10 1 0 -1.677778 3.148856 -3.994311 11 6 0 -0.463466 1.440572 -3.514996 12 1 0 -1.089701 0.717101 -4.049261 13 1 0 0.292942 1.778089 -4.231435 14 6 0 0.213680 0.758972 -2.339868 15 7 0 1.434155 1.163181 -1.990622 16 1 0 1.947705 1.904209 -2.451102 17 6 0 1.874844 0.487815 -0.896577 18 1 0 2.810599 0.628184 -0.379580 19 7 0 0.895595 -0.381237 -0.534945 20 6 0 -0.149693 -0.240227 -1.409489 21 1 0 -1.048810 -0.835230 -1.393325 22 6 0 -2.408534 2.259238 -2.156986 23 8 0 -2.467521 2.710748 -1.011876 24 7 0 -3.304217 1.409223 -2.644298 25 1 0 -3.190355 0.990644 -3.557526 26 6 0 -4.447464 0.960130 -1.860915 27 1 0 -4.307307 1.324138 -0.840973 28 1 0 -5.375001 1.409058 -2.243770 29 6 0 -4.563950 -0.557243 -1.904055 30 8 0 -3.905793 -1.217990 -2.706063 31 7 0 -5.418888 -1.085901 -1.035320 32 1 0 -6.040400 -0.505171 -0.476991 33 6 0 -5.756444 -2.508224 -0.970088 34 1 0 -5.442300 -2.977088 -1.905988 35 6 0 -5.140756 -3.197982 0.251510 36 1 0 -5.540374 -2.713459 1.148427 37 1 0 -5.468074 -4.244672 0.287053 38 6 0 -3.633565 -3.136115 0.252171 39 7 0 -2.945117 -4.181655 -0.205864 40 1 0 -3.348667 -5.050135 -0.534600 41 6 0 -1.612256 -3.923746 -0.173582 42 1 0 -0.830811 -4.602718 -0.475305 43 7 0 -1.451184 -2.673227 0.322925 44 6 0 -2.683905 -2.157157 0.595372 45 1 0 -2.831991 -1.168935 0.998565 46 6 0 -7.271364 -2.417605 -0.808605 47 8 0 -7.755996 -1.570134 -0.056038 48 7 0 -8.022338 -3.220726 -1.550876 49 1 0 -7.595996 -3.842982 -2.223026 50 6 0 -9.475977 -3.161119 -1.461414 51 1 0 -9.773343 -3.093498 -0.413744 52 1 0 -9.867668 -2.284475 -1.988284 53 1 0 -9.897153 -4.064985 -1.905385 54 1 0 -5.015085 2.683175 2.212001 55 6 0 -4.362084 3.462674 1.805450 56 1 0 -4.271579 3.346067 0.722519 57 1 0 -4.835986 4.423236 2.028052 58 6 0 -3.022892 3.408094 2.532126 59 8 0 -2.967200 3.565798 3.756642 60 7 0 -1.947983 3.196751 1.779638 61 1 0 -2.035694 3.119877 0.769840 62 6 0 -0.607752 3.138705 2.346570 63 1 0 -0.734567 3.343855 3.412827 64 6 0 0.012071 1.754535 2.143516 65 1 0 -0.025614 1.498471 1.082427 66 1 0 1.074285 1.757194 2.421625 67 6 0 -0.686741 0.679481 2.939105 68 7 0 -0.508596 -0.586920 2.575729 69 6 0 -1.251363 -1.419145 3.356266 70 1 0 -1.265132 -2.496380 3.330163 71 7 0 -1.920887 -0.651634 4.241257 72 1 0 -2.519315 -0.977498 4.988727 73 6 0 -1.593538 0.655321 4.017573 74 1 0 -2.051737 1.467956 4.563850 75 6 0 0.300797 4.168810 1.711363 76 8 0 0.529471 4.136605 0.491990 77 7 0 0.781755 5.104948 2.524061 78 1 0 0.565365 5.061452 3.509947 79 6 0 1.705514 6.127392 2.053608 80 1 0 1.450370 6.385542 1.025516 81 1 0 1.613330 7.014074 2.684757 82 1 0 2.743388 5.775484 2.082242 83 30 0 0.138944 -1.709018 0.925467 84 6 0 4.044752 -2.121434 0.365865 85 6 0 3.533496 -2.708586 -0.808440 86 6 0 4.334462 -2.728700 -1.946175 87 6 0 5.620616 -2.174097 -1.918545 88 6 0 6.198630 -1.568973 -0.778319 89 6 0 7.513996 -0.996488 -0.730867 90 6 0 7.962908 -0.425620 0.474936 91 6 0 7.162691 -0.399921 1.629232 92 6 0 5.875144 -0.964387 1.571840 93 6 0 5.370191 -1.552137 0.388938 94 7 0 8.391757 -1.018513 -1.983383 95 6 0 8.768633 -2.148973 -2.205763 96 6 0 7.892037 -0.184407 -2.895872 97 16 0 3.095763 -2.073504 1.790941 98 8 0 2.887015 -0.648290 2.192358 99 8 0 3.806137 -2.818242 2.877347 100 7 0 1.772392 -2.717878 1.526978 101 1 0 1.784459 -3.702017 1.769686 102 1 0 6.966417 -0.503190 -3.422167 103 1 0 7.684178 0.804679 -2.472447 104 1 0 8.628554 -0.018247 -3.703529 105 1 0 9.259611 -2.638210 -1.346760 106 1 0 8.032191 -2.924985 -2.568531 107 1 0 9.551100 -2.181908 -2.999715 108 1 0 5.274337 -0.950419 2.468614 109 1 0 7.529679 0.039514 2.549935 110 1 0 8.962290 0.001897 0.485823 111 1 0 6.187155 -2.237986 -2.834630 112 1 0 3.976859 -3.181037 -2.866103 113 1 0 2.540329 -3.138971 -0.803080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480298 0.0253559 0.0225014 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.6225183882 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21855680 A.U. after 9 cycles Convg = 0.2794D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000125429 0.000110046 0.000076185 2 6 -0.001931043 -0.003858672 -0.002517233 3 1 0.000053617 0.000124282 -0.000008585 4 1 0.000126270 0.000026570 -0.000019205 5 6 -0.012253756 0.036988196 -0.027902662 6 8 0.002398945 -0.007726023 0.006888141 7 7 0.015266818 -0.029239455 0.017886559 8 1 0.000107291 0.000125659 0.000055802 9 6 -0.010774568 0.007583578 0.003201567 10 1 0.000029367 -0.000045260 0.000033801 11 6 0.016146297 0.000936372 0.005710569 12 1 -0.000024959 0.000036797 0.000006495 13 1 -0.000056346 0.000059054 0.000034424 14 6 0.009786921 -0.045162999 -0.016102696 15 7 -0.000725897 0.036613874 0.027018025 16 1 -0.000001522 0.000013097 0.000007102 17 6 0.010159588 -0.034992262 0.005265434 18 1 0.000088479 0.000030009 -0.000033931 19 7 -0.000182695 0.001723264 0.006078168 20 6 -0.021061765 0.031093433 -0.036341560 21 1 -0.000143094 -0.000043892 -0.000010777 22 6 -0.016457986 0.016773267 0.005570404 23 8 -0.001524500 -0.004477757 0.004218094 24 7 0.009995908 -0.025970964 -0.005541356 25 1 0.000137691 -0.000008577 0.000087603 26 6 -0.004550205 0.004368049 -0.003421015 27 1 0.000033424 -0.000000451 -0.000006738 28 1 0.000067629 -0.000009977 -0.000036535 29 6 0.004093468 0.020462914 -0.015174215 30 8 0.004147137 0.003007999 -0.000116524 31 7 0.003614449 -0.007757935 0.018807452 32 1 0.000077872 0.000231631 0.000235109 33 6 -0.017360440 -0.001717975 -0.009603993 34 1 0.000001201 0.000006586 0.000070880 35 6 -0.004743808 0.010250396 0.008025599 36 1 0.000025961 0.000008128 0.000000781 37 1 0.000032161 0.000014188 -0.000038845 38 6 -0.044817072 -0.012794697 0.004676334 39 7 0.036980202 0.027567126 -0.000995637 40 1 0.000006180 -0.000003825 0.000004096 41 6 -0.027109170 0.000445518 0.004330435 42 1 -0.000042102 0.000059822 -0.000083540 43 7 0.023411571 0.002079454 -0.002193612 44 6 0.022015300 -0.032843422 -0.009086255 45 1 -0.000000237 -0.000124177 0.000017026 46 6 -0.007912401 -0.004589665 0.000918681 47 8 0.000580685 0.001579377 0.006511592 48 7 0.014222995 -0.012340114 -0.006767421 49 1 0.000054171 -0.000054448 0.000073263 50 6 0.001332028 -0.003859596 -0.002784121 51 1 0.000050117 -0.000093594 0.000046401 52 1 -0.000039994 0.000051754 0.000108588 53 1 0.000005196 -0.000002170 0.000030012 54 1 0.000022806 0.000053203 -0.000020912 55 6 0.000532210 0.001982152 0.000220491 56 1 -0.000065279 0.000037054 -0.000039144 57 1 -0.000013226 0.000014267 -0.000038821 58 6 -0.019884241 -0.024656088 0.012741793 59 8 0.002845906 -0.001330683 0.001468097 60 7 0.012696773 0.025292865 -0.012401697 61 1 0.000123477 -0.000012684 -0.000034607 62 6 0.002790082 -0.006283018 0.007119037 63 1 0.000057798 0.000096700 0.000016884 64 6 -0.001978599 -0.005423717 0.012007137 65 1 -0.000010652 -0.000006367 0.000031934 66 1 -0.000017409 0.000020549 0.000046578 67 6 -0.025266973 -0.019896440 0.011572586 68 7 0.076364390 -0.025614101 -0.003871823 69 6 -0.021721272 0.021346861 -0.007072557 70 1 0.000011239 0.000072883 0.000108072 71 7 0.003793749 0.002367887 0.001199555 72 1 0.000089447 0.000144799 0.000200862 73 6 -0.017411644 0.018635732 -0.012942061 74 1 0.000024600 0.000124404 0.000065004 75 6 0.004525510 -0.008829726 -0.019735924 76 8 0.001896582 -0.000567905 0.004550926 77 7 -0.009785196 0.011749236 0.007014188 78 1 -0.000108521 -0.000055248 -0.000061355 79 6 -0.003057897 0.001593067 0.001304709 80 1 -0.000089780 0.000028663 -0.000050578 81 1 0.000033354 -0.000001372 0.000012998 82 1 0.000068162 -0.000045815 -0.000097678 83 30 -0.009078063 0.046628686 0.019561351 84 6 0.020428766 0.022074851 -0.041962332 85 6 -0.014718773 0.006271734 0.025772072 86 6 -0.001248671 0.025710667 -0.002149063 87 6 0.011072711 -0.014764779 -0.015581647 88 6 0.001662023 -0.006386416 -0.001452144 89 6 -0.008321316 0.009451956 0.003516117 90 6 0.013970212 0.007813097 -0.025373363 91 6 0.011052861 -0.028541044 -0.012476296 92 6 -0.010870598 0.026661363 0.013803664 93 6 -0.006444911 -0.003130143 0.011372981 94 7 -0.255888242 -0.061273800 0.110318506 95 6 0.299167297 0.044553554 0.003583154 96 6 -0.047630429 0.006172651 -0.096012993 97 16 -0.052543276 0.069674036 0.104494785 98 8 0.003413663 -0.000887895 -0.025017571 99 8 0.008747443 0.000583243 -0.020740119 100 7 0.027587463 -0.116014874 -0.043611203 101 1 0.000816014 -0.000398560 0.000615617 102 1 -0.000060098 0.000267557 0.000218573 103 1 0.000016101 -0.000036791 0.000018638 104 1 -0.000035386 -0.000130178 0.000141782 105 1 -0.000131350 -0.000104953 -0.000235709 106 1 -0.000631624 0.000734344 0.000310208 107 1 -0.000232389 -0.000373326 0.000294359 108 1 -0.000082213 -0.000143341 0.000135307 109 1 -0.000115267 0.000077496 0.000168062 110 1 -0.000014807 0.000175004 0.000042992 111 1 0.000072394 0.000120360 -0.000160029 112 1 0.000091661 -0.000067923 -0.000184988 113 1 0.000022600 -0.000206267 0.000067428 ------------------------------------------------------------------- Cartesian Forces: Max 0.299167297 RMS 0.028104418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298258101 RMS 0.022104351 Search for a local minimum. Step number 15 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 Trust test= 1.49D+00 RLast= 1.72D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00051 0.00382 0.00458 0.00887 0.00938 Eigenvalues --- 0.01608 0.01635 0.01683 0.01771 0.01784 Eigenvalues --- 0.01825 0.01833 0.01910 0.01926 0.01946 Eigenvalues --- 0.01987 0.02003 0.02013 0.02026 0.02078 Eigenvalues --- 0.02090 0.02091 0.02147 0.02233 0.02260 Eigenvalues --- 0.02298 0.02426 0.02428 0.02599 0.02765 Eigenvalues --- 0.03311 0.04138 0.04198 0.04657 0.04868 Eigenvalues --- 0.05719 0.05729 0.05858 0.05893 0.05956 Eigenvalues --- 0.06213 0.06681 0.07019 0.07065 0.07078 Eigenvalues --- 0.07425 0.07465 0.07539 0.07547 0.07621 Eigenvalues --- 0.07666 0.07707 0.08182 0.08315 0.08964 Eigenvalues --- 0.09294 0.09341 0.09479 0.09623 0.09706 Eigenvalues --- 0.09720 0.09767 0.10202 0.15443 0.15531 Eigenvalues --- 0.15787 0.15806 0.15834 0.15907 0.15936 Eigenvalues --- 0.15944 0.15957 0.15962 0.15970 0.15974 Eigenvalues --- 0.15974 0.15986 0.15989 0.15996 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16012 0.16024 0.16116 0.16198 Eigenvalues --- 0.16819 0.17995 0.26890 0.34617 0.34709 Eigenvalues --- 0.34736 0.34746 0.34772 0.34778 0.34789 Eigenvalues --- 0.34790 0.34796 0.34804 0.34811 0.34818 Eigenvalues --- 0.34823 0.34827 0.34834 0.34842 0.34852 Eigenvalues --- 0.34860 0.34883 0.35009 0.35043 0.35125 Eigenvalues --- 0.35711 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36399 0.37927 0.40224 0.43210 0.45751 Eigenvalues --- 0.45844 0.45895 0.45942 0.45949 0.45977 Eigenvalues --- 0.46010 0.46439 0.53338 0.53366 0.53369 Eigenvalues --- 0.53385 0.53402 0.53405 0.53423 0.53438 Eigenvalues --- 0.53440 0.53500 0.586271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.35781315D-05. Quartic linear search produced a step of 0.92415. Iteration 1 RMS(Cart)= 0.01260918 RMS(Int)= 0.00035690 Iteration 2 RMS(Cart)= 0.00036841 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00042 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00269 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00218 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01727 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03411 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02778 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00429 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00627 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00744 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01644 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02713 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01351 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01066 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00719 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01106 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01541 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00107 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00580 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00761 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03723 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01576 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00429 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02967 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02853 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01380 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02495 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00864 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00338 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00693 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00124 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02517 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02119 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03447 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01339 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01542 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00311 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00055 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00484 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00198 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00680 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02601 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00494 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00248 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00501 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00551 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00305 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02046 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01274 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00401 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00202 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00143 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00338 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01046 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01621 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01594 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00072 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00641 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00923 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01088 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00906 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03779 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01360 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00372 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03000 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02982 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00043 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01961 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00442 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00325 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02079 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00497 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00430 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01641 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03276 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00900 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00572 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00414 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00066 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00061 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00161 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00661 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01088 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01231 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00860 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00308 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00450 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01144 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02447 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01490 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01381 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07226 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02312 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00291 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01368 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01252 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01040 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00025 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00750 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00338 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01753 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01724 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01343 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00745 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00441 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01307 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 0.00079 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00156 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00386 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01211 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.00997 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00439 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00308 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00183 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00185 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00084 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02762 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01175 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02199 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02052 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04027 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01502 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00919 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02627 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02437 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00341 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01135 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01508 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01504 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00144 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00630 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00352 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02665 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00771 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00870 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01533 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00438 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02657 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00868 0.00000 0.00000 0.00000 32.43904 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-0.00135 -0.03687 -0.01470 -0.05157 -2.90690 D87 2.44123 0.00127 -0.03993 -0.01576 -0.05569 2.38554 D88 -1.75422 0.00126 -0.03966 -0.01575 -0.05542 -1.80964 D89 0.34729 0.00131 -0.04020 -0.01565 -0.05585 0.29144 D90 -1.04000 0.00082 0.01967 -0.00108 0.01859 -1.02141 D91 2.11102 -0.00090 0.01967 -0.00108 0.01859 2.12961 D92 3.10359 0.00081 0.01807 -0.00127 0.01680 3.12039 D93 -0.02857 -0.00091 0.01807 -0.00127 0.01680 -0.01177 D94 0.98253 0.00087 0.01943 -0.00079 0.01864 1.00117 D95 -2.14963 -0.00085 0.01943 -0.00079 0.01864 -2.13099 D96 0.04524 -0.00045 0.00001 -0.00110 -0.00109 0.04415 D97 -3.08666 -0.00244 0.00001 -0.00110 -0.00109 -3.08775 D98 -0.04378 -0.00272 0.00002 0.00007 0.00009 -0.04368 D99 3.04077 -0.00030 0.00002 0.00115 0.00117 3.04193 D100 -1.15987 -0.00057 -0.00001 0.00108 0.00107 -1.15880 D101 0.94891 -0.00269 -0.00001 0.00108 0.00107 0.94998 D102 0.94447 -0.00527 -0.00012 0.00010 -0.00002 0.94445 D103 2.98085 -0.00454 -0.00008 0.00020 0.00012 2.98097 D104 2.97536 -0.00084 -0.00020 0.00033 0.00013 2.97549 D105 -1.27144 -0.00010 -0.00015 0.00043 0.00028 -1.27117 D106 0.85421 0.00021 -0.00008 0.00023 0.00016 0.85436 D107 -1.19242 0.00239 -0.00012 0.00010 -0.00002 -1.19244 D108 0.84397 0.00313 -0.00008 0.00020 0.00012 0.84409 D109 -3.09515 -0.00025 0.00005 -0.00030 -0.00025 -3.09541 D110 0.00925 0.00435 0.00005 -0.00030 -0.00025 0.00900 D111 0.69390 -0.00113 0.00012 -0.00013 -0.00002 0.69388 D112 -2.38796 -0.00154 0.00012 -0.00013 -0.00002 -2.38798 D113 -1.32003 -0.00199 0.00002 -0.00021 -0.00019 -1.32023 D114 1.88129 -0.00240 0.00002 -0.00021 -0.00019 1.88110 D115 0.02059 0.00041 -0.00092 -0.00178 -0.00269 0.01790 D116 -3.06619 0.00038 -0.00092 -0.00178 -0.00269 -3.06888 D117 -3.07640 0.00204 -0.00275 0.00046 -0.00228 -3.07868 D118 0.30713 -0.00316 -0.00275 0.00046 -0.00228 0.30485 D119 2.37910 0.00911 -0.00089 0.00038 -0.00053 2.37857 D120 -1.11862 0.01917 -0.00089 0.00038 -0.00053 -1.11915 D121 -3.08031 0.00006 -0.00326 0.00285 -0.00040 -3.08072 D122 -0.00192 -0.00048 -0.00058 0.00241 0.00182 -0.00010 D123 3.07446 0.00014 0.00268 -0.00045 0.00223 3.07668 D124 3.07443 0.00020 0.00083 0.00159 0.00242 3.07685 D125 3.08349 -0.00184 0.00320 -0.00281 0.00039 3.08388 D126 -0.13101 0.00082 0.00403 -0.00122 0.00281 -0.12821 D127 0.05380 -0.00202 0.00086 -0.00031 0.00055 0.05435 D128 -3.12628 0.00296 0.00086 -0.00031 0.00055 -3.12573 D129 0.60056 -0.00022 0.04664 0.01816 0.06480 0.66536 D130 2.68523 -0.00022 0.04697 0.01830 0.06527 2.75050 D131 -1.49404 -0.00020 0.04645 0.01819 0.06464 -1.42940 D132 -2.63387 0.00034 0.04578 0.01847 0.06424 -2.56963 D133 -0.54920 0.00034 0.04610 0.01861 0.06471 -0.48449 D134 1.55472 0.00036 0.04558 0.01850 0.06408 1.61880 D135 3.13130 -0.00060 0.00035 -0.00042 -0.00007 3.13124 D136 -0.01081 0.00102 0.00035 -0.00042 -0.00007 -0.01088 D137 3.13162 0.00059 -0.00003 0.00024 0.00022 3.13184 D138 -3.13144 0.00047 -0.00035 0.00043 0.00008 -3.13136 D139 0.00122 0.00004 -0.00038 0.00068 0.00029 0.00151 D140 3.12842 0.00213 -0.00014 0.00035 0.00021 3.12863 D141 -3.13203 -0.00197 0.00003 -0.00024 -0.00021 -3.13224 D142 -0.00439 0.00257 -0.00012 0.00011 -0.00001 -0.00440 D143 0.01383 0.00564 0.00015 -0.00036 -0.00021 0.01362 D144 -3.12727 -0.00109 0.00015 -0.00036 -0.00021 -3.12748 D145 -3.14113 0.00203 0.00012 -0.00014 -0.00002 -3.14115 D146 -0.00041 -0.02600 0.00012 -0.00014 -0.00002 -0.00043 D147 3.13522 0.01117 -0.00007 0.00005 -0.00001 3.13521 D148 3.14156 -0.01117 -0.00012 0.00014 0.00002 3.14158 D149 -0.00725 -0.01205 -0.00019 0.00019 0.00001 -0.00724 D150 3.12781 -0.00063 -0.00013 0.00017 0.00004 3.12785 D151 -3.13498 -0.00117 0.00007 -0.00005 0.00001 -3.13497 D152 -0.00660 0.00024 -0.00007 0.00012 0.00005 -0.00655 D153 0.01376 -0.00004 0.00013 -0.00017 -0.00004 0.01372 D154 -3.12824 -0.00039 0.00013 -0.00017 -0.00004 -3.12828 D155 -0.92590 0.01008 0.00157 0.00143 0.00300 -0.92290 D156 1.23178 0.01004 0.00149 0.00134 0.00284 1.23462 D157 -2.96643 0.01006 0.00101 0.00154 0.00255 -2.96388 D158 3.02150 -0.01001 0.00157 0.00143 0.00300 3.02450 D159 -1.10400 -0.01005 0.00149 0.00134 0.00284 -1.10117 D160 0.98097 -0.01003 0.00101 0.00154 0.00255 0.98352 D161 -1.28075 0.00911 0.00038 -0.00135 -0.00097 -1.28172 D162 0.87114 0.00908 0.00049 -0.00156 -0.00108 0.87007 D163 2.91965 0.00909 0.00052 -0.00133 -0.00081 2.91884 D164 1.05733 -0.00910 0.00038 -0.00135 -0.00097 1.05637 D165 -3.07396 -0.00913 0.00049 -0.00156 -0.00108 -3.07503 D166 -1.02545 -0.00912 0.00052 -0.00133 -0.00081 -1.02626 D167 1.62127 0.00225 -0.01485 0.00562 -0.00923 1.61203 D168 -2.57571 -0.02938 -0.01485 0.00562 -0.00923 -2.58495 D169 -0.46407 0.02956 -0.01485 0.00562 -0.00923 -0.47330 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.116076 0.001800 NO RMS Displacement 0.012612 0.001200 NO Predicted change in Energy=-1.995579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.799466 6.025494 -2.840070 2 6 0 1.083568 5.528582 -2.184365 3 1 0 1.587025 5.004788 -1.370537 4 1 0 0.444777 6.292658 -1.724393 5 6 0 0.240559 4.591782 -3.047109 6 8 0 0.255254 4.693970 -4.280230 7 7 0 -0.429741 3.638707 -2.404587 8 1 0 -0.457664 3.649408 -1.386872 9 6 0 -1.277706 2.669209 -3.093399 10 1 0 -1.678070 3.148589 -3.994364 11 6 0 -0.463472 1.440446 -3.515040 12 1 0 -1.089668 0.717049 -4.049373 13 1 0 0.293108 1.778296 -4.231144 14 6 0 0.213673 0.758886 -2.339888 15 7 0 1.434150 1.163103 -1.990659 16 1 0 1.947510 1.904437 -2.450861 17 6 0 1.874838 0.487776 -0.896590 18 1 0 2.810266 0.628734 -0.379173 19 7 0 0.895587 -0.381259 -0.534924 20 6 0 -0.149702 -0.240277 -1.409472 21 1 0 -1.048500 -0.835806 -1.394031 22 6 0 -2.408535 2.259168 -2.157056 23 8 0 -2.467518 2.710721 -1.011963 24 7 0 -3.304223 1.409139 -2.644336 25 1 0 -3.192072 0.993561 -3.559113 26 6 0 -4.447469 0.960079 -1.860935 27 1 0 -4.307295 1.323990 -0.841015 28 1 0 -5.375025 1.408848 -2.243907 29 6 0 -4.563961 -0.557295 -1.904019 30 8 0 -3.905808 -1.218075 -2.706004 31 7 0 -5.418900 -1.085918 -1.035263 32 1 0 -6.040153 -0.505054 -0.476773 33 6 0 -5.756461 -2.508237 -0.969979 34 1 0 -5.442508 -2.977281 -1.905834 35 6 0 -5.140773 -3.197953 0.251644 36 1 0 -5.540377 -2.713496 1.148579 37 1 0 -5.467950 -4.244698 0.286955 38 6 0 -3.633582 -3.136092 0.252300 39 7 0 -2.945139 -4.181652 -0.205698 40 1 0 -3.348745 -5.050031 -0.534633 41 6 0 -1.612277 -3.923746 -0.173428 42 1 0 -0.830769 -4.602770 -0.474863 43 7 0 -1.451199 -2.673209 0.323033 44 6 0 -2.683918 -2.157125 0.595463 45 1 0 -2.832391 -1.168849 0.998374 46 6 0 -7.271380 -2.417607 -0.808496 47 8 0 -7.756008 -1.570107 -0.055959 48 7 0 -8.022359 -3.220753 -1.550737 49 1 0 -7.595833 -3.845700 -2.220190 50 6 0 -9.475997 -3.161137 -1.461274 51 1 0 -9.778988 -3.146158 -0.412699 52 1 0 -9.862432 -2.257330 -1.943830 53 1 0 -9.897821 -4.039895 -1.952138 54 1 0 -5.021192 2.695858 2.225191 55 6 0 -4.362075 3.462756 1.805339 56 1 0 -4.273181 3.329420 0.724210 57 1 0 -4.827591 4.431082 2.012276 58 6 0 -3.022882 3.408198 2.532014 59 8 0 -2.967186 3.565947 3.756525 60 7 0 -1.947975 3.196823 1.779533 61 1 0 -2.035673 3.118947 0.769837 62 6 0 -0.607742 3.138793 2.346465 63 1 0 -0.734327 3.343859 3.412738 64 6 0 0.012075 1.754614 2.143460 65 1 0 -0.025619 1.498467 1.082387 66 1 0 1.074232 1.757401 2.421717 67 6 0 -0.686740 0.679591 2.939090 68 7 0 -0.508600 -0.586824 2.575759 69 6 0 -1.251369 -1.419017 3.356328 70 1 0 -1.266638 -2.496196 3.329000 71 7 0 -1.920888 -0.651471 4.241292 72 1 0 -2.519564 -0.977354 4.988556 73 6 0 -1.593535 0.655474 4.017560 74 1 0 -2.050006 1.468112 4.565203 75 6 0 0.300809 4.168872 1.711218 76 8 0 0.529481 4.136621 0.491846 77 7 0 0.781772 5.105038 2.523882 78 1 0 0.565747 5.061234 3.509767 79 6 0 1.705534 6.127461 2.053389 80 1 0 1.412868 6.435752 1.048891 81 1 0 1.660057 6.987308 2.724921 82 1 0 2.735680 5.754064 2.020207 83 30 0 0.138933 -1.708984 0.925537 84 6 0 4.044739 -2.121436 0.365944 85 6 0 3.533479 -2.708628 -0.808339 86 6 0 4.334442 -2.728787 -1.946074 87 6 0 5.620599 -2.174188 -1.918467 88 6 0 6.198616 -1.569024 -0.778264 89 6 0 7.513985 -0.996542 -0.730835 90 6 0 7.962901 -0.425632 0.474947 91 6 0 7.162686 -0.399887 1.629243 92 6 0 5.875137 -0.964351 1.571873 93 6 0 5.370180 -1.552143 0.388993 94 7 0 8.391744 -1.018616 -1.983352 95 6 0 8.768616 -2.149086 -2.205691 96 6 0 7.892025 -0.184541 -2.895870 97 16 0 3.095753 -2.073449 1.791019 98 8 0 2.887010 -0.648220 2.192385 99 8 0 3.806126 -2.818151 2.877452 100 7 0 1.772378 -2.717828 1.527082 101 1 0 1.787259 -3.704710 1.761998 102 1 0 6.967020 -0.504069 -3.422570 103 1 0 7.683189 0.804133 -2.472224 104 1 0 8.628797 -0.017761 -3.703070 105 1 0 9.256765 -2.639027 -1.345817 106 1 0 8.032654 -2.924478 -2.571096 107 1 0 9.552899 -2.181746 -2.997763 108 1 0 5.274255 -0.950334 2.468664 109 1 0 7.529732 0.039597 2.549953 110 1 0 8.962310 0.001886 0.485865 111 1 0 6.187063 -2.237948 -2.834643 112 1 0 3.976757 -3.180993 -2.866085 113 1 0 2.540214 -3.138925 -0.802321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480296 0.0253559 0.0225013 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.5697326031 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21858634 A.U. after 8 cycles Convg = 0.8223D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000067917 0.000083823 0.000041058 2 6 -0.001772701 -0.003809987 -0.002349571 3 1 0.000022837 0.000084160 -0.000029208 4 1 0.000071903 0.000021888 -0.000063699 5 6 -0.012330853 0.037003591 -0.027898851 6 8 0.002423482 -0.007732689 0.006880662 7 7 0.015292106 -0.029265331 0.017868096 8 1 0.000087526 0.000131702 0.000045727 9 6 -0.010773845 0.007547205 0.003222502 10 1 0.000023050 -0.000006932 0.000032986 11 6 0.016106733 0.000976502 0.005720502 12 1 -0.000008381 0.000034795 -0.000003561 13 1 -0.000028501 0.000041452 0.000012362 14 6 0.009786200 -0.045165512 -0.016100264 15 7 -0.000753635 0.036607530 0.027018693 16 1 0.000007346 0.000014378 0.000001764 17 6 0.010121057 -0.035011671 0.005278208 18 1 0.000113658 0.000037448 -0.000036213 19 7 -0.000176848 0.001723600 0.006070842 20 6 -0.021022834 0.031100568 -0.036382488 21 1 -0.000166956 -0.000047825 0.000023659 22 6 -0.016508124 0.016755724 0.005556608 23 8 -0.001464765 -0.004461138 0.004250665 24 7 0.009925569 -0.025943192 -0.005537045 25 1 0.000195595 -0.000014036 0.000122109 26 6 -0.004495231 0.004358049 -0.003490392 27 1 0.000015473 0.000001209 -0.000001217 28 1 0.000044048 -0.000010412 -0.000023480 29 6 0.004150351 0.020494115 -0.015191679 30 8 0.004134208 0.002984842 -0.000105003 31 7 0.003618656 -0.007751402 0.018810011 32 1 0.000096825 0.000208129 0.000232810 33 6 -0.017378891 -0.001709529 -0.009610407 34 1 -0.000009222 0.000038904 0.000064035 35 6 -0.004719036 0.010270649 0.007993718 36 1 0.000025758 -0.000004069 0.000008283 37 1 0.000022216 0.000001667 -0.000018452 38 6 -0.044806902 -0.012778535 0.004671959 39 7 0.036984201 0.027559392 -0.001000307 40 1 0.000010108 0.000000489 0.000014219 41 6 -0.027119343 0.000444131 0.004339834 42 1 -0.000037593 0.000052111 -0.000095647 43 7 0.023394797 0.002079730 -0.002190018 44 6 0.022019629 -0.032879547 -0.009106774 45 1 0.000001047 -0.000087112 0.000033698 46 6 -0.007820801 -0.004609070 0.001028922 47 8 0.000656895 0.001365925 0.006354731 48 7 0.014200114 -0.012201064 -0.006833180 49 1 0.000050924 -0.000043739 0.000067390 50 6 0.001138969 -0.003843990 -0.002581568 51 1 0.000044849 -0.000066152 0.000034302 52 1 -0.000005052 0.000065944 0.000082089 53 1 0.000008305 -0.000019980 0.000010220 54 1 0.000071966 0.000011771 -0.000053684 55 6 0.000361128 0.002078403 0.000179452 56 1 -0.000030067 0.000018470 -0.000026130 57 1 0.000013154 0.000006006 0.000017507 58 6 -0.019750059 -0.024719794 0.012794109 59 8 0.002783398 -0.001303861 0.001435900 60 7 0.012687825 0.025305197 -0.012351236 61 1 0.000105208 -0.000017276 -0.000064106 62 6 0.002805969 -0.006271740 0.007130999 63 1 0.000042112 0.000063488 0.000014894 64 6 -0.001991048 -0.005439325 0.012018257 65 1 -0.000007815 0.000005253 0.000035110 66 1 -0.000003885 0.000032592 0.000037880 67 6 -0.025271179 -0.019889040 0.011596767 68 7 0.076389030 -0.025651052 -0.003904452 69 6 -0.021734627 0.021311594 -0.007136426 70 1 0.000010445 0.000107020 0.000150878 71 7 0.003800383 0.002361084 0.001195694 72 1 0.000083124 0.000152957 0.000208505 73 6 -0.017384918 0.018735440 -0.012876900 74 1 0.000018870 0.000051928 0.000013525 75 6 0.004503321 -0.008883526 -0.019699112 76 8 0.001604766 -0.000300229 0.004636486 77 7 -0.009644406 0.011621788 0.007128692 78 1 -0.000108056 -0.000073964 -0.000068834 79 6 -0.002830211 0.001600630 0.000946097 80 1 -0.000093156 0.000027800 -0.000045668 81 1 -0.000000053 0.000020137 -0.000002273 82 1 0.000048426 -0.000086577 -0.000050650 83 30 -0.009087327 0.046608001 0.019577339 84 6 0.020434434 0.022150258 -0.041938969 85 6 -0.014746672 0.006241325 0.025835414 86 6 -0.001226375 0.025664762 -0.002186578 87 6 0.011066553 -0.014758410 -0.015597719 88 6 0.001659241 -0.006383109 -0.001444730 89 6 -0.008324099 0.009428214 0.003493264 90 6 0.013964620 0.007831081 -0.025368613 91 6 0.011039631 -0.028531398 -0.012451196 92 6 -0.010886701 0.026632061 0.013828458 93 6 -0.006435157 -0.003128199 0.011370926 94 7 -0.255914409 -0.061302633 0.110384877 95 6 0.299094306 0.044484798 0.003465387 96 6 -0.047552271 0.006179404 -0.095944436 97 16 -0.052506706 0.069701623 0.104559227 98 8 0.003453807 -0.000997899 -0.025021056 99 8 0.008737441 0.000639211 -0.020782585 100 7 0.028157444 -0.116150306 -0.043374414 101 1 0.000156472 -0.000286888 0.000362951 102 1 -0.000064024 0.000224918 0.000164580 103 1 -0.000036370 -0.000024966 0.000012497 104 1 -0.000039212 -0.000093916 0.000107267 105 1 -0.000061751 -0.000039536 -0.000151460 106 1 -0.000663778 0.000732893 0.000326870 107 1 -0.000182711 -0.000324646 0.000278666 108 1 -0.000067778 -0.000113481 0.000111807 109 1 -0.000100051 0.000063766 0.000143736 110 1 -0.000010652 0.000158359 0.000035949 111 1 0.000072065 0.000108708 -0.000135768 112 1 0.000083753 -0.000057923 -0.000158925 113 1 0.000043797 -0.000157987 -0.000007687 ------------------------------------------------------------------- Cartesian Forces: Max 0.299094306 RMS 0.028105054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298275768 RMS 0.022106554 Search for a local minimum. Step number 16 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 Trust test= 1.48D+00 RLast= 2.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00035 0.00387 0.00476 0.00919 0.00938 Eigenvalues --- 0.01606 0.01638 0.01680 0.01712 0.01781 Eigenvalues --- 0.01823 0.01827 0.01921 0.01930 0.01946 Eigenvalues --- 0.01987 0.02003 0.02013 0.02039 0.02061 Eigenvalues --- 0.02087 0.02091 0.02146 0.02222 0.02256 Eigenvalues --- 0.02286 0.02427 0.02428 0.02594 0.02767 Eigenvalues --- 0.03283 0.04155 0.04198 0.04659 0.04855 Eigenvalues --- 0.05719 0.05723 0.05857 0.05891 0.05955 Eigenvalues --- 0.06213 0.06754 0.06981 0.07045 0.07088 Eigenvalues --- 0.07424 0.07467 0.07549 0.07568 0.07619 Eigenvalues --- 0.07661 0.07695 0.08178 0.08319 0.08966 Eigenvalues --- 0.09292 0.09341 0.09479 0.09621 0.09705 Eigenvalues --- 0.09719 0.09755 0.10203 0.15327 0.15524 Eigenvalues --- 0.15717 0.15809 0.15821 0.15911 0.15935 Eigenvalues --- 0.15947 0.15957 0.15964 0.15969 0.15973 Eigenvalues --- 0.15977 0.15985 0.15989 0.15996 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16006 0.16011 0.16036 0.16122 0.16306 Eigenvalues --- 0.16862 0.17999 0.26887 0.34616 0.34704 Eigenvalues --- 0.34724 0.34745 0.34766 0.34772 0.34778 Eigenvalues --- 0.34789 0.34796 0.34800 0.34806 0.34816 Eigenvalues --- 0.34824 0.34828 0.34836 0.34841 0.34856 Eigenvalues --- 0.34870 0.34876 0.35008 0.35042 0.35122 Eigenvalues --- 0.35709 0.35874 0.35955 0.36198 0.36228 Eigenvalues --- 0.36384 0.37587 0.40224 0.41877 0.45751 Eigenvalues --- 0.45836 0.45895 0.45941 0.45949 0.45978 Eigenvalues --- 0.46010 0.46438 0.53337 0.53366 0.53370 Eigenvalues --- 0.53385 0.53402 0.53404 0.53424 0.53438 Eigenvalues --- 0.53443 0.53569 0.569781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.31504584D-05. Quartic linear search produced a step of 1.05695. Iteration 1 RMS(Cart)= 0.01637665 RMS(Int)= 0.00062381 Iteration 2 RMS(Cart)= 0.00064439 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00043 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00273 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00213 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01731 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03415 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02777 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00432 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00627 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00743 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01643 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02716 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01349 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01067 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00721 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01107 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01541 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00106 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00579 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03724 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01577 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00430 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02967 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02851 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01380 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02496 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00864 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00340 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00121 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02516 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02119 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03447 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01341 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01541 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00311 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00052 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00483 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00199 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00679 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02600 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00491 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00248 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00501 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00555 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00309 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02048 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01276 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00400 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00201 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00141 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00342 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01049 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01621 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01595 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00076 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00641 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00921 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01088 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00905 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03780 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01360 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00372 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03000 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02982 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00044 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01962 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00441 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00323 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02079 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00498 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00430 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01642 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03275 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00897 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00567 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00067 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00070 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00139 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00648 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01088 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01220 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00859 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00291 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00446 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01144 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02448 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01491 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01382 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07227 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02311 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00289 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01368 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01254 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01039 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00025 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00752 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00338 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01752 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01722 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01345 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00745 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00447 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01300 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 0.00051 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00128 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00396 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01202 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.00979 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00443 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00288 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00184 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00156 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00098 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02763 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01172 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02200 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02057 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04023 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01500 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00921 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02624 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02436 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00341 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01135 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01508 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01503 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00144 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00630 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00351 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02665 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00770 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00870 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01532 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00438 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02658 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00868 0.00000 0.00000 0.00000 32.43904 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2.97549 -0.00085 0.00014 0.00008 0.00022 2.97571 D105 -1.27117 -0.00011 0.00029 0.00006 0.00035 -1.27081 D106 0.85436 0.00019 0.00016 -0.00003 0.00013 0.85450 D107 -1.19244 0.00239 -0.00003 0.00011 0.00009 -1.19235 D108 0.84409 0.00312 0.00013 0.00009 0.00022 0.84430 D109 -3.09541 -0.00024 -0.00027 -0.00004 -0.00031 -3.09571 D110 0.00900 0.00435 -0.00027 -0.00004 -0.00031 0.00869 D111 0.69388 -0.00114 -0.00002 -0.00014 -0.00016 0.69373 D112 -2.38798 -0.00154 -0.00002 -0.00014 -0.00016 -2.38813 D113 -1.32023 -0.00199 -0.00020 -0.00006 -0.00026 -1.32049 D114 1.88110 -0.00239 -0.00020 -0.00006 -0.00026 1.88084 D115 0.01790 0.00045 -0.00284 0.00021 -0.00263 0.01527 D116 -3.06888 0.00042 -0.00284 0.00021 -0.00263 -3.07151 D117 -3.07868 0.00208 -0.00241 0.00123 -0.00118 -3.07986 D118 0.30485 -0.00312 -0.00241 0.00123 -0.00118 0.30367 D119 2.37857 0.00908 -0.00056 0.00068 0.00012 2.37869 D120 -1.11915 0.01913 -0.00056 0.00068 0.00012 -1.11904 D121 -3.08072 0.00006 -0.00043 0.00226 0.00183 -3.07888 D122 -0.00010 -0.00051 0.00193 0.00107 0.00299 0.00290 D123 3.07668 0.00012 0.00235 -0.00119 0.00116 3.07784 D124 3.07685 0.00017 0.00255 -0.00018 0.00237 3.07922 D125 3.08388 -0.00185 0.00041 -0.00222 -0.00181 3.08207 D126 -0.12821 0.00079 0.00297 -0.00240 0.00056 -0.12765 D127 0.05435 -0.00204 0.00059 -0.00171 -0.00112 0.05323 D128 -3.12573 0.00294 0.00059 -0.00171 -0.00112 -3.12685 D129 0.66536 -0.00025 0.06849 0.01704 0.08554 0.75090 D130 2.75050 -0.00024 0.06899 0.01735 0.08633 2.83684 D131 -1.42940 -0.00024 0.06832 0.01696 0.08528 -1.34412 D132 -2.56963 0.00033 0.06790 0.01874 0.08664 -2.48298 D133 -0.48449 0.00034 0.06840 0.01904 0.08744 -0.39705 D134 1.61880 0.00034 0.06773 0.01865 0.08638 1.70518 D135 3.13124 -0.00059 -0.00007 -0.00033 -0.00041 3.13083 D136 -0.01088 0.00102 -0.00007 -0.00033 -0.00041 -0.01128 D137 3.13184 0.00057 0.00023 -0.00007 0.00016 3.13199 D138 -3.13136 0.00047 0.00008 0.00034 0.00042 -3.13094 D139 0.00151 0.00003 0.00031 0.00027 0.00058 0.00209 D140 3.12863 0.00213 0.00022 -0.00020 0.00002 3.12865 D141 -3.13224 -0.00197 -0.00022 0.00007 -0.00015 -3.13240 D142 -0.00440 0.00256 -0.00001 -0.00013 -0.00013 -0.00453 D143 0.01362 0.00564 -0.00022 0.00020 -0.00002 0.01360 D144 -3.12748 -0.00109 -0.00022 0.00020 -0.00002 -3.12750 D145 -3.14115 0.00203 -0.00002 -0.00010 -0.00012 -3.14128 D146 -0.00043 -0.02599 -0.00002 -0.00010 -0.00012 -0.00056 D147 3.13521 0.01117 -0.00001 0.00004 0.00003 3.13524 D148 3.14158 -0.01117 0.00002 0.00010 0.00013 -3.14148 D149 -0.00724 -0.01205 0.00001 0.00015 0.00015 -0.00708 D150 3.12785 -0.00063 0.00004 0.00009 0.00013 3.12798 D151 -3.13497 -0.00117 0.00001 -0.00004 -0.00003 -3.13500 D152 -0.00655 0.00024 0.00005 0.00005 0.00010 -0.00644 D153 0.01372 -0.00004 -0.00004 -0.00009 -0.00014 0.01359 D154 -3.12828 -0.00039 -0.00004 -0.00009 -0.00014 -3.12842 D155 -0.92290 0.01006 0.00317 0.00164 0.00481 -0.91809 D156 1.23462 0.01002 0.00300 0.00157 0.00457 1.23918 D157 -2.96388 0.01005 0.00269 0.00159 0.00429 -2.95960 D158 3.02450 -0.01002 0.00317 0.00164 0.00481 3.02931 D159 -1.10117 -0.01006 0.00300 0.00157 0.00457 -1.09660 D160 0.98352 -0.01003 0.00269 0.00159 0.00429 0.98780 D161 -1.28172 0.00911 -0.00102 -0.00210 -0.00313 -1.28485 D162 0.87007 0.00909 -0.00114 -0.00202 -0.00316 0.86691 D163 2.91884 0.00908 -0.00085 -0.00210 -0.00295 2.91589 D164 1.05637 -0.00911 -0.00102 -0.00210 -0.00313 1.05324 D165 -3.07503 -0.00912 -0.00114 -0.00202 -0.00316 -3.07819 D166 -1.02626 -0.00913 -0.00085 -0.00210 -0.00295 -1.02921 D167 1.61203 0.00232 -0.00976 0.01101 0.00125 1.61328 D168 -2.58495 -0.02937 -0.00976 0.01101 0.00125 -2.58370 D169 -0.47330 0.02965 -0.00976 0.01101 0.00125 -0.47205 Item Value Threshold Converged? Maximum Force 0.001038 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.153626 0.001800 NO RMS Displacement 0.016383 0.001200 NO Predicted change in Energy=-2.184190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.794659 6.030862 -2.841289 2 6 0 1.083611 5.528535 -2.184482 3 1 0 1.593743 5.003023 -1.375735 4 1 0 0.444367 6.287146 -1.716556 5 6 0 0.240590 4.591730 -3.047210 6 8 0 0.255285 4.693896 -4.280332 7 7 0 -0.429719 3.638673 -2.404670 8 1 0 -0.456459 3.648559 -1.386914 9 6 0 -1.277695 2.669171 -3.093464 10 1 0 -1.678217 3.148480 -3.994380 11 6 0 -0.463474 1.440392 -3.515085 12 1 0 -1.089519 0.717072 -4.049613 13 1 0 0.293318 1.778642 -4.230802 14 6 0 0.213665 0.758846 -2.339922 15 7 0 1.434147 1.163057 -1.990701 16 1 0 1.947508 1.904434 -2.450841 17 6 0 1.874830 0.487744 -0.896621 18 1 0 2.810242 0.628781 -0.379204 19 7 0 0.895570 -0.381275 -0.534939 20 6 0 -0.149719 -0.240297 -1.409488 21 1 0 -1.048558 -0.835782 -1.394332 22 6 0 -2.408527 2.259159 -2.157113 23 8 0 -2.467504 2.710732 -1.012027 24 7 0 -3.304224 1.409131 -2.644376 25 1 0 -3.193048 0.995149 -3.559980 26 6 0 -4.447474 0.960095 -1.860966 27 1 0 -4.307471 1.324116 -0.841111 28 1 0 -5.375047 1.408514 -2.244290 29 6 0 -4.563982 -0.557278 -1.904024 30 8 0 -3.905837 -1.218078 -2.705998 31 7 0 -5.418925 -1.085877 -1.035257 32 1 0 -6.038593 -0.504994 -0.475111 33 6 0 -5.756501 -2.508192 -0.969948 34 1 0 -5.442474 -2.977246 -1.905731 35 6 0 -5.140818 -3.197892 0.251686 36 1 0 -5.540455 -2.713663 1.148709 37 1 0 -5.467833 -4.244714 0.286689 38 6 0 -3.633626 -3.136047 0.252339 39 7 0 -2.945195 -4.181622 -0.205642 40 1 0 -3.348832 -5.049890 -0.534839 41 6 0 -1.612330 -3.923729 -0.173379 42 1 0 -0.830707 -4.602545 -0.474979 43 7 0 -1.451239 -2.673186 0.323061 44 6 0 -2.683952 -2.157084 0.595483 45 1 0 -2.832872 -1.168879 0.998398 46 6 0 -7.271418 -2.417543 -0.808465 47 8 0 -7.756036 -1.570024 -0.055943 48 7 0 -8.022407 -3.220694 -1.550692 49 1 0 -7.595659 -3.849538 -2.216246 50 6 0 -9.476044 -3.161061 -1.461228 51 1 0 -9.786819 -3.215996 -0.415675 52 1 0 -9.854997 -2.224539 -1.882754 53 1 0 -9.898724 -4.002523 -2.012546 54 1 0 -5.025278 2.704694 2.233983 55 6 0 -4.362049 3.462836 1.805264 56 1 0 -4.274225 3.318380 0.725470 57 1 0 -4.821748 4.436348 2.001301 58 6 0 -3.022855 3.408276 2.531939 59 8 0 -2.967157 3.566045 3.756447 60 7 0 -1.947951 3.196877 1.779459 61 1 0 -2.035724 3.117514 0.769870 62 6 0 -0.607719 3.138843 2.346391 63 1 0 -0.734059 3.343724 3.412698 64 6 0 0.012083 1.754653 2.143409 65 1 0 -0.025475 1.498413 1.082365 66 1 0 1.074181 1.757552 2.421917 67 6 0 -0.686741 0.679652 2.939058 68 7 0 -0.508615 -0.586771 2.575749 69 6 0 -1.251391 -1.418943 3.356334 70 1 0 -1.267496 -2.496099 3.328422 71 7 0 -1.920902 -0.651375 4.241286 72 1 0 -2.518377 -0.977472 4.989428 73 6 0 -1.593535 0.655564 4.017530 74 1 0 -2.048320 1.468166 4.566538 75 6 0 0.300842 4.168901 1.711125 76 8 0 0.529513 4.136627 0.491753 77 7 0 0.781817 5.105076 2.523772 78 1 0 0.564953 5.061767 3.509400 79 6 0 1.705588 6.127481 2.053260 80 1 0 1.367152 6.501721 1.085520 81 1 0 1.723972 6.948032 2.772905 82 1 0 2.720286 5.729292 1.938182 83 30 0 0.138904 -1.708967 0.925546 84 6 0 4.044705 -2.121468 0.365955 85 6 0 3.533437 -2.708676 -0.808317 86 6 0 4.334399 -2.728863 -1.946053 87 6 0 5.620561 -2.174276 -1.918457 88 6 0 6.198587 -1.569099 -0.778265 89 6 0 7.513961 -0.996630 -0.730848 90 6 0 7.962885 -0.425704 0.474923 91 6 0 7.162672 -0.399931 1.629220 92 6 0 5.875117 -0.964382 1.571862 93 6 0 5.370152 -1.552189 0.388993 94 7 0 8.391719 -1.018735 -1.983366 95 6 0 8.768578 -2.149212 -2.205685 96 6 0 7.892007 -0.184671 -2.895898 97 16 0 3.095721 -2.073448 1.791031 98 8 0 2.886994 -0.648210 2.192372 99 8 0 3.806088 -2.818138 2.877475 100 7 0 1.772340 -2.717817 1.527107 101 1 0 1.787240 -3.704998 1.763385 102 1 0 6.968833 -0.505802 -3.424528 103 1 0 7.680251 0.802958 -2.471476 104 1 0 8.629843 -0.015493 -3.701543 105 1 0 9.252274 -2.640634 -1.344545 106 1 0 8.033265 -2.922918 -2.575218 107 1 0 9.555899 -2.181686 -2.994532 108 1 0 5.274106 -0.950241 2.468702 109 1 0 7.529795 0.039647 2.549991 110 1 0 8.962428 0.001740 0.485879 111 1 0 6.187066 -2.238051 -2.834726 112 1 0 3.976631 -3.180996 -2.866203 113 1 0 2.540141 -3.139179 -0.801553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480293 0.0253559 0.0225013 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.5142506162 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21861799 A.U. after 8 cycles Convg = 0.8528D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005310 0.000047956 0.000003473 2 6 -0.001600188 -0.003741867 -0.002187761 3 1 -0.000005837 0.000030381 -0.000049471 4 1 0.000006548 0.000015469 -0.000099572 5 6 -0.012398480 0.037036211 -0.027878034 6 8 0.002439071 -0.007750360 0.006861455 7 7 0.015324418 -0.029262913 0.017852199 8 1 0.000050936 0.000104299 0.000023072 9 6 -0.010768846 0.007523057 0.003271041 10 1 0.000014385 0.000020348 0.000025897 11 6 0.016063629 0.001037514 0.005725827 12 1 0.000007670 0.000026655 -0.000012673 13 1 -0.000000579 0.000018186 -0.000006244 14 6 0.009786597 -0.045175030 -0.016096874 15 7 -0.000761553 0.036610523 0.027018075 16 1 0.000011917 0.000011224 -0.000003373 17 6 0.010116416 -0.035015412 0.005275901 18 1 0.000119146 0.000036502 -0.000031330 19 7 -0.000165789 0.001714989 0.006078054 20 6 -0.021026623 0.031101704 -0.036410312 21 1 -0.000162808 -0.000044893 0.000051258 22 6 -0.016538267 0.016748148 0.005549158 23 8 -0.001422347 -0.004455286 0.004272034 24 7 0.009889329 -0.025930866 -0.005524369 25 1 0.000225727 -0.000012037 0.000140387 26 6 -0.004445738 0.004335361 -0.003570225 27 1 0.000002662 0.000001036 0.000009525 28 1 0.000013363 -0.000006309 -0.000006747 29 6 0.004173743 0.020526978 -0.015139817 30 8 0.004125900 0.002952198 -0.000127717 31 7 0.003673816 -0.007689580 0.018827859 32 1 0.000091377 0.000136388 0.000177365 33 6 -0.017427889 -0.001670016 -0.009603202 34 1 -0.000012267 0.000049662 0.000044227 35 6 -0.004677169 0.010280110 0.007968358 36 1 0.000020078 -0.000012127 0.000012703 37 1 0.000009583 -0.000007637 0.000001284 38 6 -0.044796484 -0.012763193 0.004672796 39 7 0.036994203 0.027558697 -0.001011368 40 1 0.000011368 0.000003076 0.000022788 41 6 -0.027135555 0.000460548 0.004332021 42 1 -0.000026111 0.000036504 -0.000092879 43 7 0.023363392 0.002076508 -0.002183885 44 6 0.022027879 -0.032931565 -0.009111966 45 1 0.000002978 -0.000039788 0.000042922 46 6 -0.007705536 -0.004641716 0.001187357 47 8 0.000742389 0.001157666 0.006189761 48 7 0.014137061 -0.012047510 -0.006947548 49 1 0.000054536 -0.000032133 0.000069966 50 6 0.000941616 -0.003842118 -0.002348101 51 1 0.000042274 -0.000028196 0.000018419 52 1 0.000038905 0.000090154 0.000044994 53 1 0.000011951 -0.000048306 -0.000015945 54 1 0.000111146 -0.000034526 -0.000076260 55 6 0.000212012 0.002179748 0.000114526 56 1 0.000015766 -0.000005594 -0.000007516 57 1 0.000041018 -0.000005922 0.000079199 58 6 -0.019646753 -0.024770623 0.012833467 59 8 0.002728146 -0.001277010 0.001413222 60 7 0.012696628 0.025308692 -0.012322343 61 1 0.000059593 -0.000012968 -0.000069568 62 6 0.002854624 -0.006260103 0.007145219 63 1 0.000020952 0.000029384 0.000011323 64 6 -0.002001042 -0.005437700 0.012048730 65 1 -0.000005544 0.000012064 0.000029494 66 1 0.000006508 0.000033234 0.000023466 67 6 -0.025274703 -0.019895974 0.011599692 68 7 0.076400125 -0.025698381 -0.003942782 69 6 -0.021743355 0.021309476 -0.007158939 70 1 0.000006888 0.000127615 0.000167405 71 7 0.003816126 0.002372717 0.001238461 72 1 0.000063526 0.000130732 0.000175930 73 6 -0.017353899 0.018835634 -0.012801126 74 1 0.000005955 -0.000017063 -0.000036356 75 6 0.004427352 -0.008986572 -0.019671656 76 8 0.001269391 0.000040425 0.004758852 77 7 -0.009412818 0.011488167 0.007267399 78 1 -0.000115604 -0.000102035 -0.000079043 79 6 -0.002588046 0.001613229 0.000488626 80 1 -0.000094392 0.000020007 -0.000030711 81 1 -0.000048784 0.000052811 -0.000016085 82 1 0.000034534 -0.000146079 0.000020313 83 30 -0.009086643 0.046602288 0.019571503 84 6 0.020428999 0.022176115 -0.041942020 85 6 -0.014743617 0.006156702 0.025897471 86 6 -0.001187164 0.025609826 -0.002262353 87 6 0.011082711 -0.014718964 -0.015641799 88 6 0.001654578 -0.006383441 -0.001435184 89 6 -0.008315745 0.009383411 0.003460570 90 6 0.013960363 0.007897912 -0.025357260 91 6 0.011002342 -0.028504844 -0.012390382 92 6 -0.010923063 0.026580375 0.013878530 93 6 -0.006445608 -0.003135595 0.011380234 94 7 -0.256009724 -0.061315675 0.110517778 95 6 0.298921281 0.044449663 0.003368728 96 6 -0.047494323 0.006255637 -0.095856068 97 16 -0.052507803 0.069717300 0.104551689 98 8 0.003441111 -0.000984866 -0.025021565 99 8 0.008737177 0.000634611 -0.020773368 100 7 0.028614737 -0.116289795 -0.043144165 101 1 -0.000286924 -0.000163110 0.000131684 102 1 -0.000048695 0.000144469 0.000109278 103 1 -0.000062270 -0.000007736 0.000000314 104 1 -0.000036673 -0.000059069 0.000060244 105 1 -0.000010935 0.000031699 -0.000051189 106 1 -0.000550849 0.000618438 0.000303849 107 1 -0.000123466 -0.000234849 0.000207618 108 1 -0.000037759 -0.000057817 0.000059332 109 1 -0.000059135 0.000034196 0.000081452 110 1 -0.000004620 0.000095202 0.000023433 111 1 0.000044349 0.000068576 -0.000082863 112 1 0.000050650 -0.000033619 -0.000091961 113 1 0.000049262 -0.000069622 -0.000067232 ------------------------------------------------------------------- Cartesian Forces: Max 0.298921281 RMS 0.028104039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298323875 RMS 0.022110419 Search for a local minimum. Step number 17 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 Trust test= 1.45D+00 RLast= 2.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00388 0.00477 0.00905 0.00938 Eigenvalues --- 0.01576 0.01614 0.01668 0.01684 0.01782 Eigenvalues --- 0.01823 0.01826 0.01921 0.01946 0.01954 Eigenvalues --- 0.01987 0.02003 0.02013 0.02044 0.02062 Eigenvalues --- 0.02090 0.02094 0.02145 0.02208 0.02252 Eigenvalues --- 0.02279 0.02427 0.02428 0.02590 0.02768 Eigenvalues --- 0.03077 0.04169 0.04199 0.04660 0.04849 Eigenvalues --- 0.05719 0.05720 0.05857 0.05890 0.05956 Eigenvalues --- 0.06213 0.06785 0.06949 0.07036 0.07086 Eigenvalues --- 0.07424 0.07469 0.07550 0.07559 0.07609 Eigenvalues --- 0.07680 0.07796 0.08175 0.08325 0.08976 Eigenvalues --- 0.09292 0.09341 0.09479 0.09621 0.09705 Eigenvalues --- 0.09719 0.09753 0.10199 0.15275 0.15524 Eigenvalues --- 0.15691 0.15811 0.15825 0.15912 0.15936 Eigenvalues --- 0.15949 0.15956 0.15963 0.15969 0.15972 Eigenvalues --- 0.15981 0.15986 0.15989 0.15996 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16012 0.16057 0.16123 0.16547 Eigenvalues --- 0.16860 0.17973 0.26874 0.34613 0.34669 Eigenvalues --- 0.34719 0.34740 0.34760 0.34772 0.34778 Eigenvalues --- 0.34789 0.34796 0.34802 0.34806 0.34816 Eigenvalues --- 0.34824 0.34830 0.34838 0.34841 0.34855 Eigenvalues --- 0.34870 0.34916 0.35005 0.35041 0.35118 Eigenvalues --- 0.35709 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36385 0.37948 0.40225 0.41138 0.45751 Eigenvalues --- 0.45831 0.45895 0.45941 0.45949 0.45980 Eigenvalues --- 0.46010 0.46438 0.53337 0.53366 0.53370 Eigenvalues --- 0.53385 0.53402 0.53404 0.53424 0.53438 Eigenvalues --- 0.53444 0.53682 0.554551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.88393970D-05. Quartic linear search produced a step of 0.89739. Iteration 1 RMS(Cart)= 0.01580111 RMS(Int)= 0.00058602 Iteration 2 RMS(Cart)= 0.00060527 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00044 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00277 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00207 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01736 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03419 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02775 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00435 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00628 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00742 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01642 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02720 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01347 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01067 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00723 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01108 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01542 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00104 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00578 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00763 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03726 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01577 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00430 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02967 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02850 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01380 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02496 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00865 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00341 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00689 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00121 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02515 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02119 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03445 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01342 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01541 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00312 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00051 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00483 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00201 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00679 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02600 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00490 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00248 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00500 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00559 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00310 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02048 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01275 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00399 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00200 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00140 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00347 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01051 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01618 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01595 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00082 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00639 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00920 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01087 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00905 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03780 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01359 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00373 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03001 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02982 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00044 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01962 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00441 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00322 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02078 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00498 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00431 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01643 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03273 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00896 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00563 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00410 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00069 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00081 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00117 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00634 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01087 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01208 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00860 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00273 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00441 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01144 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02449 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01493 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01382 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07228 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02312 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00289 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01368 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01258 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01037 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00026 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00751 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00338 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01750 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01721 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01347 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00744 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00454 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01291 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 0.00018 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00094 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00408 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01190 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.00956 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00447 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00266 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00186 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00121 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00107 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02764 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01168 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02199 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02057 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04023 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01499 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00922 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02621 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02435 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00340 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01134 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01508 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01502 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00145 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00630 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00350 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02665 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00769 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00871 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01532 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00438 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02658 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00868 0.00000 0.00000 0.00000 32.43904 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2.97571 -0.00086 0.00020 0.00008 0.00028 2.97599 D105 -1.27081 -0.00013 0.00032 0.00004 0.00036 -1.27046 D106 0.85450 0.00017 0.00012 -0.00001 0.00011 0.85461 D107 -1.19235 0.00238 0.00008 0.00009 0.00017 -1.19218 D108 0.84430 0.00312 0.00019 0.00006 0.00025 0.84456 D109 -3.09571 -0.00024 -0.00028 -0.00002 -0.00030 -3.09601 D110 0.00869 0.00436 -0.00028 -0.00002 -0.00030 0.00839 D111 0.69373 -0.00115 -0.00014 -0.00009 -0.00023 0.69350 D112 -2.38813 -0.00154 -0.00014 -0.00009 -0.00023 -2.38836 D113 -1.32049 -0.00200 -0.00023 -0.00002 -0.00025 -1.32074 D114 1.88084 -0.00239 -0.00023 -0.00002 -0.00025 1.88058 D115 0.01527 0.00049 -0.00236 0.00083 -0.00153 0.01373 D116 -3.07151 0.00047 -0.00236 0.00083 -0.00153 -3.07304 D117 -3.07986 0.00210 -0.00106 0.00167 0.00061 -3.07926 D118 0.30367 -0.00311 -0.00106 0.00167 0.00061 0.30428 D119 2.37869 0.00903 0.00010 0.00065 0.00074 2.37943 D120 -1.11904 0.01909 0.00010 0.00065 0.00074 -1.11829 D121 -3.07888 0.00003 0.00165 0.00224 0.00388 -3.07500 D122 0.00290 -0.00052 0.00269 0.00061 0.00330 0.00620 D123 3.07784 0.00011 0.00104 -0.00162 -0.00058 3.07726 D124 3.07922 0.00015 0.00213 -0.00075 0.00138 3.08059 D125 3.08207 -0.00183 -0.00162 -0.00220 -0.00382 3.07825 D126 -0.12765 0.00078 0.00050 -0.00295 -0.00245 -0.13009 D127 0.05323 -0.00208 -0.00101 -0.00345 -0.00446 0.04877 D128 -3.12685 0.00292 -0.00101 -0.00345 -0.00446 -3.13131 D129 0.75090 -0.00029 0.07676 0.00573 0.08249 0.83339 D130 2.83684 -0.00026 0.07747 0.00616 0.08363 2.92046 D131 -1.34412 -0.00028 0.07653 0.00571 0.08224 -1.26189 D132 -2.48298 0.00032 0.07775 0.00916 0.08691 -2.39607 D133 -0.39705 0.00035 0.07846 0.00959 0.08805 -0.30900 D134 1.70518 0.00033 0.07752 0.00914 0.08666 1.79184 D135 3.13083 -0.00058 -0.00036 -0.00019 -0.00056 3.13027 D136 -0.01128 0.00102 -0.00036 -0.00019 -0.00056 -0.01184 D137 3.13199 0.00057 0.00014 0.00001 0.00015 3.13215 D138 -3.13094 0.00046 0.00038 0.00020 0.00058 -3.13036 D139 0.00209 0.00002 0.00052 0.00021 0.00073 0.00282 D140 3.12865 0.00213 0.00002 0.00010 0.00012 3.12876 D141 -3.13240 -0.00197 -0.00014 -0.00001 -0.00015 -3.13255 D142 -0.00453 0.00256 -0.00012 0.00009 -0.00003 -0.00456 D143 0.01360 0.00565 -0.00002 -0.00010 -0.00012 0.01348 D144 -3.12750 -0.00108 -0.00002 -0.00010 -0.00012 -3.12762 D145 -3.14128 0.00203 -0.00011 -0.00005 -0.00016 -3.14144 D146 -0.00056 -0.02599 -0.00011 -0.00005 -0.00016 -0.00072 D147 3.13524 0.01118 0.00003 0.00005 0.00008 3.13532 D148 -3.14148 -0.01118 0.00011 0.00006 0.00017 -3.14131 D149 -0.00708 -0.01205 0.00014 0.00011 0.00025 -0.00684 D150 3.12798 -0.00064 0.00012 0.00009 0.00021 3.12819 D151 -3.13500 -0.00116 -0.00003 -0.00005 -0.00008 -3.13508 D152 -0.00644 0.00024 0.00009 0.00003 0.00013 -0.00631 D153 0.01359 -0.00004 -0.00012 -0.00009 -0.00021 0.01338 D154 -3.12842 -0.00039 -0.00012 -0.00009 -0.00021 -3.12863 D155 -0.91809 0.01002 0.00432 0.00034 0.00466 -0.91343 D156 1.23918 0.01000 0.00410 0.00045 0.00454 1.24373 D157 -2.95960 0.01004 0.00385 0.00071 0.00456 -2.95504 D158 3.02931 -0.01006 0.00432 0.00034 0.00466 3.03397 D159 -1.09660 -0.01008 0.00410 0.00045 0.00454 -1.09206 D160 0.98780 -0.01004 0.00385 0.00071 0.00456 0.99236 D161 -1.28485 0.00911 -0.00281 -0.00126 -0.00407 -1.28891 D162 0.86691 0.00910 -0.00283 -0.00130 -0.00414 0.86277 D163 2.91589 0.00910 -0.00265 -0.00127 -0.00392 2.91197 D164 1.05324 -0.00910 -0.00281 -0.00126 -0.00407 1.04917 D165 -3.07819 -0.00912 -0.00283 -0.00130 -0.00414 -3.08233 D166 -1.02921 -0.00912 -0.00265 -0.00127 -0.00392 -1.03313 D167 1.61328 0.00230 0.00112 0.00989 0.01101 1.62429 D168 -2.58370 -0.02936 0.00112 0.00989 0.01101 -2.57269 D169 -0.47205 0.02964 0.00112 0.00989 0.01101 -0.46105 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.147699 0.001800 NO RMS Displacement 0.015806 0.001200 NO Predicted change in Energy=-1.712920D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.792198 6.033675 -2.841867 2 6 0 1.083677 5.528542 -2.184484 3 1 0 1.597551 5.002159 -1.378567 4 1 0 0.444355 6.284126 -1.712123 5 6 0 0.240644 4.591755 -3.047219 6 8 0 0.255342 4.693930 -4.280340 7 7 0 -0.429679 3.638702 -2.404687 8 1 0 -0.454755 3.647540 -1.386889 9 6 0 -1.277668 2.669218 -3.093490 10 1 0 -1.678190 3.148548 -3.994354 11 6 0 -0.463465 1.440431 -3.515118 12 1 0 -1.089268 0.717165 -4.049945 13 1 0 0.293516 1.779023 -4.230506 14 6 0 0.213664 0.758866 -2.339960 15 7 0 1.434151 1.163057 -1.990735 16 1 0 1.947724 1.904160 -2.451090 17 6 0 1.874823 0.487729 -0.896660 18 1 0 2.810596 0.628185 -0.379738 19 7 0 0.895550 -0.381279 -0.534985 20 6 0 -0.149736 -0.240279 -1.409534 21 1 0 -1.049061 -0.835012 -1.393991 22 6 0 -2.408507 2.259215 -2.157142 23 8 0 -2.467479 2.710780 -1.012053 24 7 0 -3.304216 1.409203 -2.644413 25 1 0 -3.192520 0.994156 -3.559483 26 6 0 -4.447473 0.960178 -1.861007 27 1 0 -4.307776 1.324427 -0.841214 28 1 0 -5.375049 1.408193 -2.244792 29 6 0 -4.564002 -0.557193 -1.904077 30 8 0 -3.905866 -1.217996 -2.706056 31 7 0 -5.418954 -1.085786 -1.035315 32 1 0 -6.036361 -0.505034 -0.472681 33 6 0 -5.756551 -2.508096 -0.970017 34 1 0 -5.442254 -2.977027 -1.905722 35 6 0 -5.140879 -3.197815 0.251612 36 1 0 -5.540581 -2.713901 1.148766 37 1 0 -5.467761 -4.244709 0.286344 38 6 0 -3.633686 -3.135992 0.252267 39 7 0 -2.945269 -4.181573 -0.205721 40 1 0 -3.348898 -5.049776 -0.535102 41 6 0 -1.612401 -3.923699 -0.173454 42 1 0 -0.830654 -4.602064 -0.475755 43 7 0 -1.451292 -2.673162 0.322995 44 6 0 -2.683999 -2.157045 0.595420 45 1 0 -2.833268 -1.169037 0.998687 46 6 0 -7.271467 -2.417427 -0.808535 47 8 0 -7.756073 -1.569907 -0.056006 48 7 0 -8.022466 -3.220562 -1.550768 49 1 0 -7.595505 -3.854097 -2.211650 50 6 0 -9.476102 -3.160909 -1.461305 51 1 0 -9.794771 -3.283561 -0.423334 52 1 0 -9.846885 -2.196321 -1.821318 53 1 0 -9.899821 -3.961750 -2.069182 54 1 0 -5.025367 2.705019 2.234096 55 6 0 -4.362016 3.462890 1.805242 56 1 0 -4.274071 3.318522 0.725428 57 1 0 -4.821449 4.436673 2.000748 58 6 0 -3.022824 3.408306 2.531917 59 8 0 -2.967124 3.566065 3.756426 60 7 0 -1.947922 3.196897 1.779437 61 1 0 -2.035795 3.116274 0.769907 62 6 0 -0.607691 3.138839 2.346370 63 1 0 -0.733814 3.343496 3.412720 64 6 0 0.012092 1.754642 2.143379 65 1 0 -0.025237 1.498339 1.082363 66 1 0 1.074139 1.757600 2.422168 67 6 0 -0.686749 0.679645 2.939019 68 7 0 -0.508640 -0.586778 2.575700 69 6 0 -1.251430 -1.418945 3.356277 70 1 0 -1.267220 -2.496123 3.328769 71 7 0 -1.920930 -0.651374 4.241235 72 1 0 -2.515879 -0.977846 4.991251 73 6 0 -1.593545 0.655561 4.017489 74 1 0 -2.047331 1.468145 4.567291 75 6 0 0.300885 4.168890 1.711113 76 8 0 0.529557 4.136621 0.491741 77 7 0 0.781872 5.105052 2.523767 78 1 0 0.561810 5.063914 3.508682 79 6 0 1.705659 6.127447 2.053264 80 1 0 1.327570 6.564692 1.126750 81 1 0 1.787964 6.906267 2.813243 82 1 0 2.699608 5.708738 1.859509 83 30 0 0.138864 -1.708970 0.925489 84 6 0 4.044659 -2.121524 0.365899 85 6 0 3.533384 -2.708715 -0.808378 86 6 0 4.334347 -2.728905 -1.946113 87 6 0 5.620518 -2.174337 -1.918511 88 6 0 6.198550 -1.569176 -0.778315 89 6 0 7.513933 -0.996726 -0.730892 90 6 0 7.962864 -0.425816 0.474884 91 6 0 7.162650 -0.400040 1.629180 92 6 0 5.875087 -0.964473 1.571817 93 6 0 5.370115 -1.552263 0.388943 94 7 0 8.391691 -1.018835 -1.983409 95 6 0 8.768535 -2.149316 -2.205737 96 6 0 7.891993 -0.184756 -2.895935 97 16 0 3.095675 -2.073500 1.790974 98 8 0 2.886968 -0.648262 2.192326 99 8 0 3.806030 -2.818209 2.877414 100 7 0 1.772285 -2.717849 1.527044 101 1 0 1.784465 -3.702978 1.773160 102 1 0 6.971188 -0.508001 -3.427075 103 1 0 7.676365 0.801564 -2.470560 104 1 0 8.631140 -0.012268 -3.699604 105 1 0 9.247904 -2.642088 -1.343301 106 1 0 8.034271 -2.921223 -2.579277 107 1 0 9.559029 -2.181520 -2.991099 108 1 0 5.273933 -0.950159 2.468693 109 1 0 7.529825 0.039648 2.550021 110 1 0 8.962567 0.001517 0.485894 111 1 0 6.187057 -2.238010 -2.834903 112 1 0 3.976490 -3.180949 -2.866418 113 1 0 2.540145 -3.139610 -0.801099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480290 0.0253559 0.0225013 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.4775958552 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21864351 A.U. after 8 cycles Convg = 0.8530D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000041471 0.000011858 -0.000023566 2 6 -0.001469159 -0.003670361 -0.002100861 3 1 -0.000024915 -0.000016241 -0.000053339 4 1 -0.000046412 0.000006857 -0.000111707 5 6 -0.012437040 0.037076827 -0.027849672 6 8 0.002441412 -0.007773378 0.006837079 7 7 0.015354546 -0.029235554 0.017839471 8 1 0.000012817 0.000054741 0.000000260 9 6 -0.010759946 0.007513501 0.003329343 10 1 0.000005414 0.000029152 0.000014870 11 6 0.016029059 0.001103306 0.005725931 12 1 0.000016786 0.000015206 -0.000016979 13 1 0.000017893 -0.000002004 -0.000016730 14 6 0.009788709 -0.045190716 -0.016091914 15 7 -0.000742218 0.036623352 0.027014678 16 1 0.000009607 0.000004874 -0.000005528 17 6 0.010155443 -0.035000483 0.005256783 18 1 0.000097572 0.000026738 -0.000020941 19 7 -0.000155899 0.001698195 0.006096653 20 6 -0.021082479 0.031094813 -0.036411019 21 1 -0.000124798 -0.000033433 0.000059452 22 6 -0.016523276 0.016758171 0.005556721 23 8 -0.001426675 -0.004466456 0.004268769 24 7 0.009912670 -0.025941446 -0.005505305 25 1 0.000204870 -0.000005070 0.000128941 26 6 -0.004419273 0.004308644 -0.003618867 27 1 -0.000003490 0.000000244 0.000018557 28 1 -0.000012949 -0.000000056 0.000007122 29 6 0.004149108 0.020544019 -0.015039813 30 8 0.004127050 0.002927839 -0.000177289 31 7 0.003764180 -0.007599282 0.018853711 32 1 0.000061492 0.000045991 0.000089346 33 6 -0.017484548 -0.001614181 -0.009588515 34 1 -0.000009755 0.000038444 0.000018113 35 6 -0.004634561 0.010276497 0.007960435 36 1 0.000010644 -0.000013671 0.000012130 37 1 -0.000000735 -0.000010999 0.000013688 38 6 -0.044788678 -0.012753848 0.004679665 39 7 0.037007017 0.027565589 -0.001025113 40 1 0.000009262 0.000003442 0.000024584 41 6 -0.027152479 0.000491128 0.004304708 42 1 -0.000012208 0.000016499 -0.000071316 43 7 0.023328418 0.002070682 -0.002178916 44 6 0.022038484 -0.032982054 -0.009096150 45 1 0.000003923 0.000001780 0.000039557 46 6 -0.007587589 -0.004687578 0.001366680 47 8 0.000789758 0.001041023 0.006062885 48 7 0.014075601 -0.011939502 -0.007070286 49 1 0.000056765 -0.000020863 0.000075233 50 6 0.000823379 -0.003851493 -0.002174747 51 1 0.000036404 0.000012097 0.000004529 52 1 0.000056202 0.000083120 0.000005764 53 1 0.000011064 -0.000051845 -0.000035255 54 1 0.000119357 -0.000065860 -0.000077172 55 6 0.000159881 0.002240936 0.000052428 56 1 0.000050891 -0.000023860 0.000010699 57 1 0.000056752 -0.000017414 0.000118458 58 6 -0.019623849 -0.024782744 0.012835967 59 8 0.002704888 -0.001262414 0.001412309 60 7 0.012716342 0.025302310 -0.012321868 61 1 0.000007467 -0.000004662 -0.000049673 62 6 0.002920579 -0.006246226 0.007159341 63 1 0.000002670 0.000002812 0.000006881 64 6 -0.002005776 -0.005420626 0.012086047 65 1 -0.000003954 0.000012490 0.000017628 66 1 0.000010596 0.000023655 0.000008273 67 6 -0.025275755 -0.019918410 0.011576362 68 7 0.076393573 -0.025737919 -0.003975449 69 6 -0.021745642 0.021352565 -0.007125645 70 1 0.000005251 0.000122047 0.000149124 71 7 0.003836315 0.002399433 0.001324011 72 1 0.000034737 0.000080707 0.000105546 73 6 -0.017333389 0.018903716 -0.012746149 74 1 -0.000005983 -0.000058667 -0.000061802 75 6 0.004285075 -0.009122579 -0.019670753 76 8 0.001032461 0.000343646 0.004885818 77 7 -0.009195547 0.011362218 0.007368111 78 1 -0.000120909 -0.000121610 -0.000081978 79 6 -0.002415727 0.001631907 0.000101386 80 1 -0.000073850 -0.000001710 -0.000004152 81 1 -0.000070527 0.000063419 -0.000010992 82 1 0.000017957 -0.000149143 0.000069210 83 30 -0.009076073 0.046613442 0.019547003 84 6 0.020415332 0.022143045 -0.041969475 85 6 -0.014710097 0.006065661 0.025935653 86 6 -0.001156285 0.025571367 -0.002339237 87 6 0.011097760 -0.014666154 -0.015696719 88 6 0.001653086 -0.006387845 -0.001424196 89 6 -0.008304391 0.009335262 0.003425595 90 6 0.013958823 0.007973696 -0.025343058 91 6 0.010961559 -0.028477659 -0.012327777 92 6 -0.010963334 0.026531736 0.013925520 93 6 -0.006469082 -0.003149443 0.011398498 94 7 -0.256145765 -0.061338843 0.110647274 95 6 0.298667079 0.044568989 0.003393587 96 6 -0.047456231 0.006322969 -0.095771696 97 16 -0.052540155 0.069715957 0.104480052 98 8 0.003381638 -0.000857220 -0.025018968 99 8 0.008745661 0.000574288 -0.020716764 100 7 0.028918557 -0.116433950 -0.042934146 101 1 -0.000485134 -0.000022721 -0.000068323 102 1 -0.000040151 0.000054894 0.000038255 103 1 -0.000062175 0.000009926 -0.000003815 104 1 -0.000017793 -0.000023309 0.000020083 105 1 0.000041527 0.000086920 0.000038351 106 1 -0.000359401 0.000363729 0.000219372 107 1 -0.000044635 -0.000118307 0.000097239 108 1 -0.000006809 -0.000004353 0.000007149 109 1 -0.000014471 0.000004438 0.000016030 110 1 0.000000377 0.000024446 0.000009433 111 1 0.000018969 0.000024411 -0.000021633 112 1 0.000014129 -0.000007648 -0.000019483 113 1 0.000038604 0.000010149 -0.000087605 ------------------------------------------------------------------- Cartesian Forces: Max 0.298667079 RMS 0.028101554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298394063 RMS 0.022114979 Search for a local minimum. Step number 18 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 Trust test= 1.49D+00 RLast= 2.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00023 0.00388 0.00439 0.00877 0.00938 Eigenvalues --- 0.01493 0.01610 0.01676 0.01684 0.01782 Eigenvalues --- 0.01823 0.01826 0.01918 0.01946 0.01973 Eigenvalues --- 0.01987 0.02003 0.02013 0.02036 0.02081 Eigenvalues --- 0.02091 0.02130 0.02144 0.02192 0.02249 Eigenvalues --- 0.02275 0.02426 0.02429 0.02588 0.02763 Eigenvalues --- 0.02853 0.04172 0.04206 0.04659 0.04848 Eigenvalues --- 0.05716 0.05720 0.05857 0.05892 0.05956 Eigenvalues --- 0.06213 0.06752 0.06965 0.07040 0.07085 Eigenvalues --- 0.07429 0.07474 0.07552 0.07553 0.07600 Eigenvalues --- 0.07664 0.07841 0.08174 0.08326 0.08977 Eigenvalues --- 0.09292 0.09341 0.09479 0.09621 0.09706 Eigenvalues --- 0.09718 0.09756 0.10193 0.15263 0.15525 Eigenvalues --- 0.15679 0.15817 0.15831 0.15910 0.15942 Eigenvalues --- 0.15949 0.15953 0.15961 0.15969 0.15973 Eigenvalues --- 0.15982 0.15987 0.15990 0.15996 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16006 0.16012 0.16067 0.16125 0.16568 Eigenvalues --- 0.16859 0.17925 0.26863 0.34611 0.34652 Eigenvalues --- 0.34719 0.34740 0.34760 0.34773 0.34778 Eigenvalues --- 0.34789 0.34796 0.34802 0.34806 0.34816 Eigenvalues --- 0.34824 0.34830 0.34838 0.34841 0.34854 Eigenvalues --- 0.34868 0.34936 0.35005 0.35042 0.35119 Eigenvalues --- 0.35710 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36394 0.38715 0.40217 0.40646 0.45752 Eigenvalues --- 0.45828 0.45895 0.45941 0.45949 0.45980 Eigenvalues --- 0.46011 0.46438 0.53338 0.53366 0.53370 Eigenvalues --- 0.53385 0.53402 0.53404 0.53425 0.53438 Eigenvalues --- 0.53446 0.53843 0.542331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25679731D-05. Quartic linear search produced a step of 0.76216. Iteration 1 RMS(Cart)= 0.01148514 RMS(Int)= 0.00029987 Iteration 2 RMS(Cart)= 0.00030945 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00044 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00280 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00203 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01740 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03422 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02772 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00437 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00629 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00740 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01641 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02723 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01345 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01067 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00725 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01109 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01542 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00102 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00578 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00763 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03727 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01577 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00431 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02968 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02850 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01379 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02496 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00865 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00341 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00124 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02515 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03444 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01341 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01542 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00313 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00051 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00484 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00203 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00679 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02600 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00490 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00248 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00499 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00559 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00307 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02045 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01272 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00400 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00200 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 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0.00323 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02077 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00498 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00433 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01643 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00897 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00559 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00409 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00071 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00087 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00104 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00625 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01085 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01199 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00863 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00262 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00439 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01144 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02448 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01494 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01383 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07228 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02314 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00290 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01367 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01262 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01035 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00027 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00747 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00340 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01750 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01721 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01347 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00740 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00461 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01284 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 -0.00007 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00065 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00420 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01176 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.00937 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00449 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00249 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00187 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00092 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00109 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02766 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01163 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02197 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02053 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04026 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01498 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00921 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02621 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02435 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00340 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01133 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01507 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01501 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00146 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00631 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00350 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02666 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00768 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00872 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01532 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00438 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02658 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00868 0.00000 0.00000 0.00000 32.43904 X92 -11.77866 -0.00677 0.00000 0.00000 0.00000 -11.77866 Y92 7.37938 0.02666 0.00000 0.00000 0.00000 7.37938 Z92 32.09322 0.01500 0.00000 0.00000 0.00000 32.09322 X93 -10.41806 -0.00593 0.00000 0.00000 0.00000 -10.41806 Y93 6.47042 -0.00254 0.00000 0.00000 0.00000 6.47042 Z93 29.98051 0.01149 0.00000 0.00000 0.00000 29.98051 X94 -9.03667 -0.23955 0.00000 0.00000 0.00000 -9.03667 Y94 12.78211 -0.05628 0.00000 0.00000 0.00000 12.78211 Z94 26.52042 0.12192 0.00000 0.00000 0.00000 26.52042 X95 -6.75766 0.29839 0.00000 0.00000 0.00000 -6.75766 Y95 12.96352 0.04662 0.00000 0.00000 0.00000 12.96352 Z95 26.66404 0.00016 0.00000 0.00000 0.00000 26.66404 X96 -10.33491 -0.04965 0.00000 0.00000 0.00000 -10.33491 Y96 12.51377 0.00199 0.00000 0.00000 0.00000 12.51377 Z96 24.37747 -0.09392 0.00000 0.00000 0.00000 24.37747 X97 -11.07380 -0.05095 0.00000 0.00000 0.00000 -11.07380 Y97 1.75556 0.07765 0.00000 0.00000 0.00000 1.75556 Z97 31.93070 0.07633 0.00000 0.00000 0.00000 31.93070 X98 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-0.00087 0.00021 0.00004 0.00025 2.97624 D105 -1.27046 -0.00014 0.00027 0.00000 0.00027 -1.27019 D106 0.85461 0.00015 0.00008 -0.00001 0.00007 0.85468 D107 -1.19218 0.00238 0.00013 0.00005 0.00018 -1.19201 D108 0.84456 0.00311 0.00019 0.00001 0.00020 0.84475 D109 -3.09601 -0.00027 -0.00023 0.00000 -0.00023 -3.09624 D110 0.00839 0.00439 -0.00023 0.00000 -0.00023 0.00817 D111 0.69350 -0.00115 -0.00018 -0.00003 -0.00020 0.69330 D112 -2.38836 -0.00155 -0.00018 -0.00003 -0.00020 -2.38856 D113 -1.32074 -0.00200 -0.00019 0.00002 -0.00017 -1.32091 D114 1.88058 -0.00239 -0.00019 0.00002 -0.00017 1.88042 D115 0.01373 0.00053 -0.00117 0.00120 0.00003 0.01377 D116 -3.07304 0.00050 -0.00117 0.00120 0.00003 -3.07301 D117 -3.07926 0.00208 0.00046 0.00176 0.00223 -3.07703 D118 0.30428 -0.00313 0.00046 0.00176 0.00223 0.30651 D119 2.37943 0.00896 0.00057 0.00033 0.00088 2.38031 D120 -1.11829 0.01904 0.00057 0.00033 0.00088 -1.11741 D121 -3.07500 -0.00003 0.00296 0.00125 0.00421 -3.07078 D122 0.00620 -0.00053 0.00251 -0.00047 0.00204 0.00824 D123 3.07726 0.00011 -0.00045 -0.00172 -0.00217 3.07509 D124 3.08059 0.00015 0.00105 -0.00108 -0.00003 3.08056 D125 3.07825 -0.00178 -0.00291 -0.00123 -0.00414 3.07410 D126 -0.13009 0.00078 -0.00186 -0.00231 -0.00418 -0.13427 D127 0.04877 -0.00213 -0.00340 -0.00427 -0.00767 0.04110 D128 -3.13131 0.00294 -0.00340 -0.00427 -0.00767 -3.13898 D129 0.83339 -0.00032 0.06287 -0.00429 0.05857 0.89196 D130 2.92046 -0.00030 0.06374 -0.00411 0.05963 2.98009 D131 -1.26189 -0.00033 0.06268 -0.00441 0.05827 -1.20361 D132 -2.39607 0.00033 0.06624 -0.00005 0.06619 -2.32988 D133 -0.30900 0.00035 0.06711 0.00014 0.06725 -0.24175 D134 1.79184 0.00032 0.06605 -0.00017 0.06589 1.85773 D135 3.13027 -0.00059 -0.00042 -0.00005 -0.00047 3.12980 D136 -0.01184 0.00104 -0.00042 -0.00004 -0.00047 -0.01231 D137 3.13215 0.00058 0.00012 -0.00011 0.00000 3.13215 D138 -3.13036 0.00046 0.00044 0.00004 0.00048 -3.12988 D139 0.00282 0.00001 0.00056 -0.00007 0.00048 0.00331 D140 3.12876 0.00212 0.00009 -0.00016 -0.00007 3.12869 D141 -3.13255 -0.00196 -0.00011 0.00011 0.00000 -3.13255 D142 -0.00456 0.00257 -0.00003 -0.00005 -0.00008 -0.00464 D143 0.01348 0.00565 -0.00009 0.00017 0.00007 0.01355 D144 -3.12762 -0.00108 -0.00009 0.00017 0.00007 -3.12755 D145 -3.14144 0.00203 -0.00012 -0.00001 -0.00013 -3.14157 D146 -0.00072 -0.02600 -0.00012 -0.00001 -0.00013 -0.00085 D147 3.13532 0.01118 0.00006 0.00002 0.00008 3.13540 D148 -3.14131 -0.01119 0.00013 0.00001 0.00014 -3.14117 D149 -0.00684 -0.01206 0.00019 0.00003 0.00022 -0.00662 D150 3.12819 -0.00064 0.00016 0.00002 0.00018 3.12837 D151 -3.13508 -0.00117 -0.00006 -0.00002 -0.00008 -3.13516 D152 -0.00631 0.00024 0.00010 0.00000 0.00010 -0.00622 D153 0.01338 -0.00003 -0.00016 -0.00002 -0.00018 0.01320 D154 -3.12863 -0.00038 -0.00016 -0.00002 -0.00018 -3.12881 D155 -0.91343 0.00999 0.00355 -0.00084 0.00271 -0.91073 D156 1.24373 0.00998 0.00346 -0.00084 0.00262 1.24635 D157 -2.95504 0.01001 0.00348 -0.00069 0.00279 -2.95225 D158 3.03397 -0.01008 0.00355 -0.00084 0.00271 3.03668 D159 -1.09206 -0.01009 0.00346 -0.00084 0.00262 -1.08943 D160 0.99236 -0.01006 0.00348 -0.00069 0.00279 0.99515 D161 -1.28891 0.00913 -0.00310 -0.00009 -0.00319 -1.29210 D162 0.86277 0.00913 -0.00315 -0.00003 -0.00318 0.85959 D163 2.91197 0.00911 -0.00299 -0.00018 -0.00316 2.90881 D164 1.04917 -0.00911 -0.00310 -0.00009 -0.00319 1.04599 D165 -3.08233 -0.00911 -0.00315 -0.00003 -0.00318 -3.08551 D166 -1.03313 -0.00912 -0.00299 -0.00018 -0.00316 -1.03629 D167 1.62429 0.00219 0.00839 0.00527 0.01365 1.63794 D168 -2.57269 -0.02938 0.00839 0.00527 0.01365 -2.55904 D169 -0.46105 0.02954 0.00839 0.00527 0.01365 -0.44740 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000052 0.000300 YES Maximum Displacement 0.104037 0.001800 NO RMS Displacement 0.011486 0.001200 NO Predicted change in Energy=-1.130738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.793344 6.032505 -2.841608 2 6 0 1.083748 5.528577 -2.184419 3 1 0 1.596672 5.002568 -1.377671 4 1 0 0.444749 6.285033 -1.713164 5 6 0 0.240707 4.591817 -3.047176 6 8 0 0.255412 4.694017 -4.280296 7 7 0 -0.429632 3.638761 -2.404666 8 1 0 -0.453335 3.646787 -1.386846 9 6 0 -1.277629 2.669301 -3.093491 10 1 0 -1.678050 3.148695 -3.994321 11 6 0 -0.463439 1.440511 -3.515140 12 1 0 -1.088990 0.717261 -4.050268 13 1 0 0.293654 1.779280 -4.230352 14 6 0 0.213675 0.758915 -2.339992 15 7 0 1.434166 1.163084 -1.990753 16 1 0 1.948043 1.903748 -2.451483 17 6 0 1.874824 0.487730 -0.896689 18 1 0 2.811172 0.627196 -0.380539 19 7 0 0.895539 -0.381272 -0.535035 20 6 0 -0.149741 -0.240243 -1.409587 21 1 0 -1.049811 -0.833806 -1.393142 22 6 0 -2.408478 2.259293 -2.157157 23 8 0 -2.467449 2.710837 -1.012060 24 7 0 -3.304194 1.409302 -2.644449 25 1 0 -3.190685 0.990973 -3.557834 26 6 0 -4.447461 0.960277 -1.861057 27 1 0 -4.308061 1.324735 -0.841284 28 1 0 -5.375019 1.408012 -2.245209 29 6 0 -4.564009 -0.557092 -1.904157 30 8 0 -3.905877 -1.217889 -2.706145 31 7 0 -5.418972 -1.085692 -1.035409 32 1 0 -6.034538 -0.505158 -0.470655 33 6 0 -5.756586 -2.507999 -0.970140 34 1 0 -5.442004 -2.976768 -1.905793 35 6 0 -5.140929 -3.197749 0.251479 36 1 0 -5.540698 -2.714102 1.148748 37 1 0 -5.467739 -4.244690 0.286080 38 6 0 -3.633736 -3.135945 0.252142 39 7 0 -2.945329 -4.181525 -0.205863 40 1 0 -3.348917 -5.049743 -0.535259 41 6 0 -1.612458 -3.923669 -0.173584 42 1 0 -0.830640 -4.601525 -0.476851 43 7 0 -1.451336 -2.673143 0.322890 44 6 0 -2.684038 -2.157016 0.595319 45 1 0 -2.833441 -1.169250 0.999127 46 6 0 -7.271502 -2.417314 -0.808664 47 8 0 -7.756102 -1.569803 -0.056121 48 7 0 -8.022508 -3.220425 -1.550916 49 1 0 -7.595367 -3.858645 -2.207129 50 6 0 -9.476144 -3.160756 -1.461459 51 1 0 -9.800567 -3.331880 -0.431765 52 1 0 -9.840349 -2.178316 -1.776001 53 1 0 -9.900807 -3.929679 -2.108573 54 1 0 -5.021645 2.697214 2.226003 55 6 0 -4.361990 3.462916 1.805240 56 1 0 -4.272866 3.329159 0.724137 57 1 0 -4.826521 4.432231 2.010247 58 6 0 -3.022802 3.408301 2.531921 59 8 0 -2.967107 3.566036 3.756434 60 7 0 -1.947900 3.196894 1.779442 61 1 0 -2.035834 3.115807 0.769901 62 6 0 -0.607672 3.138809 2.346380 63 1 0 -0.733641 3.343271 3.412773 64 6 0 0.012094 1.754608 2.143365 65 1 0 -0.025013 1.498295 1.082369 66 1 0 1.074110 1.757570 2.422374 67 6 0 -0.686764 0.679604 2.938981 68 7 0 -0.508669 -0.586815 2.575639 69 6 0 -1.251473 -1.418988 3.356197 70 1 0 -1.265863 -2.496225 3.329953 71 7 0 -1.920968 -0.651425 4.241166 72 1 0 -2.513177 -0.978271 4.993212 73 6 0 -1.593565 0.655511 4.017447 74 1 0 -2.047337 1.468117 4.567213 75 6 0 0.300920 4.168860 1.711148 76 8 0 0.529597 4.136612 0.491776 77 7 0 0.781915 5.105000 2.523822 78 1 0 0.556408 5.067693 3.507593 79 6 0 1.705716 6.127393 2.053344 80 1 0 1.302334 6.608788 1.159372 81 1 0 1.834661 6.874525 2.838074 82 1 0 2.681369 5.695910 1.804374 83 30 0 0.138829 -1.708983 0.925410 84 6 0 4.044622 -2.121574 0.365831 85 6 0 3.533345 -2.708736 -0.808460 86 6 0 4.334313 -2.728914 -1.946192 87 6 0 5.620490 -2.174363 -1.918573 88 6 0 6.198525 -1.569232 -0.778362 89 6 0 7.513915 -0.996799 -0.730922 90 6 0 7.962847 -0.425917 0.474867 91 6 0 7.162628 -0.400154 1.629160 92 6 0 5.875058 -0.964570 1.571779 93 6 0 5.370084 -1.552331 0.388891 94 7 0 8.391679 -1.018894 -1.983435 95 6 0 8.768509 -2.149376 -2.205783 96 6 0 7.891995 -0.184792 -2.895948 97 16 0 3.095631 -2.073566 1.790902 98 8 0 2.886940 -0.648333 2.192280 99 8 0 3.805972 -2.818305 2.877331 100 7 0 1.772234 -2.717893 1.526953 101 1 0 1.780737 -3.699963 1.785043 102 1 0 6.973051 -0.509495 -3.429175 103 1 0 7.673391 0.800522 -2.469800 104 1 0 8.632222 -0.009642 -3.697997 105 1 0 9.245392 -2.643072 -1.342655 106 1 0 8.034817 -2.919750 -2.581527 107 1 0 9.560905 -2.181555 -2.988954 108 1 0 5.273805 -0.950109 2.468662 109 1 0 7.529812 0.039614 2.550047 110 1 0 8.962664 0.001319 0.485937 111 1 0 6.187135 -2.238074 -2.834995 112 1 0 3.976427 -3.180967 -2.866573 113 1 0 2.540223 -3.140035 -0.801090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480287 0.0253559 0.0225013 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.4660937497 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21865965 A.U. after 8 cycles Convg = 0.7414D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000059054 -0.000010708 -0.000033206 2 6 -0.001416434 -0.003621881 -0.002105704 3 1 -0.000036400 -0.000039794 -0.000042866 4 1 -0.000069758 -0.000000717 -0.000102445 5 6 -0.012440908 0.037116040 -0.027823889 6 8 0.002433382 -0.007794024 0.006816181 7 7 0.015374295 -0.029202902 0.017831421 8 1 -0.000010024 0.000008112 -0.000013542 9 6 -0.010750629 0.007513773 0.003373156 10 1 -0.000001050 0.000022175 0.000004703 11 6 0.016011785 0.001152804 0.005721671 12 1 0.000016333 0.000005131 -0.000014943 13 1 0.000021905 -0.000012244 -0.000017486 14 6 0.009791567 -0.045207238 -0.016086272 15 7 -0.000705228 0.036640067 0.027008795 16 1 0.000002436 -0.000001029 -0.000004102 17 6 0.010221376 -0.034975579 0.005228640 18 1 0.000057745 0.000013644 -0.000009524 19 7 -0.000153662 0.001679348 0.006115967 20 6 -0.021167879 0.031082751 -0.036385830 21 1 -0.000067617 -0.000017435 0.000046084 22 6 -0.016468881 0.016783021 0.005579567 23 8 -0.001477251 -0.004490359 0.004243255 24 7 0.009985323 -0.025969195 -0.005487905 25 1 0.000142679 0.000001795 0.000092173 26 6 -0.004422907 0.004290231 -0.003613012 27 1 -0.000003766 -0.000000332 0.000020288 28 1 -0.000024772 0.000004626 0.000012799 29 6 0.004090431 0.020536974 -0.014942776 30 8 0.004136520 0.002924454 -0.000228898 31 7 0.003851524 -0.007527165 0.018876562 32 1 0.000022133 -0.000020110 0.000009811 33 6 -0.017518122 -0.001563545 -0.009574761 34 1 -0.000005191 0.000017371 -0.000002742 35 6 -0.004608367 0.010266562 0.007970466 36 1 0.000001828 -0.000009601 0.000007456 37 1 -0.000005561 -0.000008736 0.000015560 38 6 -0.044785310 -0.012752517 0.004690290 39 7 0.037016979 0.027576024 -0.001035889 40 1 0.000004991 0.000002187 0.000018729 41 6 -0.027165133 0.000521457 0.004268205 42 1 -0.000001189 0.000000294 -0.000039210 43 7 0.023304950 0.002065106 -0.002178174 44 6 0.022047774 -0.033011864 -0.009066260 45 1 0.000003195 0.000022897 0.000025811 46 6 -0.007484694 -0.004735730 0.001522066 47 8 0.000787980 0.001015832 0.005977725 48 7 0.014051688 -0.011882465 -0.007166486 49 1 0.000043713 -0.000009123 0.000067627 50 6 0.000803572 -0.003852541 -0.002087922 51 1 0.000015941 0.000027110 -0.000005588 52 1 0.000040548 0.000042887 -0.000017176 53 1 0.000003531 -0.000027953 -0.000034511 54 1 0.000098797 -0.000070007 -0.000060919 55 6 0.000214018 0.002234402 0.000027881 56 1 0.000062581 -0.000028981 0.000020194 57 1 0.000055835 -0.000021073 0.000117165 58 6 -0.019684123 -0.024751381 0.012796999 59 8 0.002719859 -0.001264536 0.001433943 60 7 0.012733869 0.025286650 -0.012338164 61 1 -0.000025346 0.000000926 -0.000020075 62 6 0.002973019 -0.006239466 0.007168618 63 1 -0.000006301 -0.000010748 0.000002370 64 6 -0.002006945 -0.005396629 0.012114131 65 1 -0.000002313 0.000008100 0.000005269 66 1 0.000008803 0.000010192 -0.000001990 67 6 -0.025273933 -0.019947344 0.011536174 68 7 0.076374485 -0.025750212 -0.003990230 69 6 -0.021737251 0.021423501 -0.007051524 70 1 0.000004957 0.000091023 0.000103027 71 7 0.003852418 0.002429921 0.001415918 72 1 0.000008229 0.000025078 0.000029920 73 6 -0.017331040 0.018918222 -0.012732938 74 1 -0.000010891 -0.000062030 -0.000055614 75 6 0.004110931 -0.009253556 -0.019685245 76 8 0.000951951 0.000550851 0.004998373 77 7 -0.009073672 0.011246814 0.007418773 78 1 -0.000097653 -0.000108035 -0.000069281 79 6 -0.002365371 0.001622078 -0.000114418 80 1 -0.000026222 -0.000015401 0.000011167 81 1 -0.000045365 0.000047826 0.000005586 82 1 0.000002778 -0.000085667 0.000067244 83 30 -0.009063162 0.046633354 0.019517583 84 6 0.020402195 0.022075464 -0.042004705 85 6 -0.014667159 0.006011292 0.025935271 86 6 -0.001143210 0.025563851 -0.002381948 87 6 0.011115774 -0.014623474 -0.015732107 88 6 0.001651890 -0.006394034 -0.001417750 89 6 -0.008289993 0.009307739 0.003404500 90 6 0.013960458 0.008022694 -0.025330416 91 6 0.010935848 -0.028462505 -0.012291170 92 6 -0.010989761 0.026505610 0.013950040 93 6 -0.006494541 -0.003162794 0.011415023 94 7 -0.256270527 -0.061326190 0.110743037 95 6 0.298445748 0.044693808 0.003479487 96 6 -0.047461409 0.006392806 -0.095708905 97 16 -0.052582289 0.069703688 0.104392701 98 8 0.003312065 -0.000696953 -0.025012668 99 8 0.008755983 0.000498656 -0.020647754 100 7 0.028991377 -0.116529111 -0.042828209 101 1 -0.000425620 0.000077554 -0.000162248 102 1 -0.000020768 -0.000020215 -0.000003593 103 1 -0.000047857 0.000020359 -0.000007358 104 1 0.000000414 0.000000233 -0.000012361 105 1 0.000048460 0.000104025 0.000084303 106 1 -0.000118042 0.000115205 0.000123407 107 1 0.000001602 -0.000027281 -0.000005385 108 1 0.000011579 0.000024654 -0.000022150 109 1 0.000013624 -0.000012667 -0.000023503 110 1 0.000002842 -0.000020789 -0.000001275 111 1 -0.000005367 -0.000008712 0.000014272 112 1 -0.000010324 0.000008404 0.000024788 113 1 0.000017728 0.000046920 -0.000067151 ------------------------------------------------------------------- Cartesian Forces: Max 0.298445748 RMS 0.028098697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298463716 RMS 0.022118711 Search for a local minimum. Step number 19 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 Trust test= 1.43D+00 RLast= 2.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00025 0.00343 0.00390 0.00889 0.00938 Eigenvalues --- 0.01416 0.01608 0.01678 0.01692 0.01781 Eigenvalues --- 0.01822 0.01826 0.01907 0.01945 0.01954 Eigenvalues --- 0.01987 0.02003 0.02013 0.02035 0.02084 Eigenvalues --- 0.02091 0.02133 0.02154 0.02179 0.02247 Eigenvalues --- 0.02274 0.02424 0.02429 0.02603 0.02701 Eigenvalues --- 0.02782 0.04161 0.04213 0.04659 0.04848 Eigenvalues --- 0.05715 0.05721 0.05857 0.05892 0.05956 Eigenvalues --- 0.06213 0.06707 0.06980 0.07061 0.07101 Eigenvalues --- 0.07435 0.07478 0.07545 0.07553 0.07595 Eigenvalues --- 0.07651 0.07780 0.08177 0.08321 0.08972 Eigenvalues --- 0.09291 0.09342 0.09480 0.09621 0.09707 Eigenvalues --- 0.09718 0.09758 0.10189 0.15294 0.15526 Eigenvalues --- 0.15666 0.15821 0.15840 0.15904 0.15941 Eigenvalues --- 0.15950 0.15954 0.15959 0.15969 0.15974 Eigenvalues --- 0.15980 0.15987 0.15991 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16007 0.16023 0.16068 0.16123 0.16289 Eigenvalues --- 0.16858 0.17910 0.26860 0.34614 0.34657 Eigenvalues --- 0.34720 0.34739 0.34761 0.34773 0.34779 Eigenvalues --- 0.34789 0.34796 0.34803 0.34806 0.34816 Eigenvalues --- 0.34824 0.34831 0.34838 0.34841 0.34849 Eigenvalues --- 0.34864 0.34910 0.35006 0.35042 0.35122 Eigenvalues --- 0.35711 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36398 0.38880 0.40205 0.40701 0.45752 Eigenvalues --- 0.45829 0.45895 0.45941 0.45949 0.45977 Eigenvalues --- 0.46010 0.46437 0.53339 0.53363 0.53369 Eigenvalues --- 0.53386 0.53387 0.53406 0.53424 0.53437 Eigenvalues --- 0.53448 0.53460 0.542781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.57225358D-06. Quartic linear search produced a step of 0.62124. Iteration 1 RMS(Cart)= 0.00555221 RMS(Int)= 0.00005696 Iteration 2 RMS(Cart)= 0.00005858 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00045 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00281 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00202 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01743 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03425 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02770 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00438 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00630 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00738 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01641 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02726 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01344 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01066 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00726 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01110 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01542 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00101 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00579 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00764 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03728 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01577 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00431 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02967 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02850 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01379 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02495 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00864 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00340 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00692 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00128 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02515 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02121 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03444 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01340 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01543 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00314 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00054 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00485 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00203 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00679 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02601 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00492 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00249 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00557 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00301 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02041 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01268 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00401 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00202 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00144 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00356 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01050 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01610 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01595 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00090 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00636 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00919 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01085 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00907 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03781 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01359 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00373 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03002 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02983 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00045 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01961 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00441 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00325 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02076 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00497 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00435 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01643 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03271 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00899 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00556 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00410 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00074 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00089 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00100 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00621 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01081 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01193 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00867 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00259 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00440 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01144 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02448 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01495 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01383 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07227 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02315 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00291 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01366 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01265 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01033 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00029 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00742 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00342 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01750 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01721 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01347 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00735 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00466 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01279 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 -0.00020 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00048 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00428 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01163 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.00925 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00451 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00242 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00188 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00074 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00106 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02767 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01159 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02194 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02047 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04031 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01498 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00919 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02623 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02435 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00340 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01133 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01507 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01500 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00147 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00632 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00349 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02666 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00768 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00873 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01533 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00438 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02658 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01006 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00869 0.00000 0.00000 0.00000 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D104 2.97624 -0.00087 0.00015 0.00001 0.00016 2.97639 D105 -1.27019 -0.00014 0.00017 -0.00002 0.00014 -1.27004 D106 0.85468 0.00014 0.00004 -0.00001 0.00004 0.85472 D107 -1.19201 0.00237 0.00011 0.00001 0.00012 -1.19189 D108 0.84475 0.00310 0.00012 -0.00002 0.00010 0.84486 D109 -3.09624 -0.00031 -0.00014 0.00001 -0.00013 -3.09637 D110 0.00817 0.00444 -0.00014 0.00001 -0.00013 0.00804 D111 0.69330 -0.00114 -0.00012 0.00002 -0.00011 0.69319 D112 -2.38856 -0.00155 -0.00012 0.00002 -0.00011 -2.38867 D113 -1.32091 -0.00199 -0.00011 0.00004 -0.00007 -1.32098 D114 1.88042 -0.00240 -0.00011 0.00004 -0.00007 1.88035 D115 0.01377 0.00055 0.00002 0.00099 0.00101 0.01477 D116 -3.07301 0.00052 0.00002 0.00099 0.00101 -3.07200 D117 -3.07703 0.00204 0.00138 0.00141 0.00280 -3.07423 D118 0.30651 -0.00317 0.00138 0.00141 0.00280 0.30930 D119 2.38031 0.00891 0.00055 0.00001 0.00055 2.38086 D120 -1.11741 0.01900 0.00055 0.00001 0.00055 -1.11686 D121 -3.07078 -0.00010 0.00262 0.00026 0.00288 -3.06790 D122 0.00824 -0.00051 0.00127 -0.00112 0.00015 0.00839 D123 3.07509 0.00013 -0.00135 -0.00138 -0.00273 3.07236 D124 3.08056 0.00016 -0.00002 -0.00089 -0.00091 3.07965 D125 3.07410 -0.00171 -0.00257 -0.00026 -0.00283 3.07127 D126 -0.13427 0.00081 -0.00260 -0.00115 -0.00374 -0.13801 D127 0.04110 -0.00215 -0.00476 -0.00316 -0.00792 0.03318 D128 -3.13898 0.00302 -0.00476 -0.00316 -0.00792 3.13628 D129 0.89196 -0.00035 0.03639 -0.01207 0.02431 0.91627 D130 2.98009 -0.00033 0.03704 -0.01200 0.02504 3.00513 D131 -1.20361 -0.00036 0.03620 -0.01211 0.02410 -1.17951 D132 -2.32988 0.00034 0.04112 -0.00893 0.03219 -2.29770 D133 -0.24175 0.00036 0.04178 -0.00886 0.03292 -0.20883 D134 1.85773 0.00033 0.04094 -0.00897 0.03198 1.88971 D135 3.12980 -0.00061 -0.00029 0.00013 -0.00016 3.12964 D136 -0.01231 0.00105 -0.00029 0.00013 -0.00016 -0.01247 D137 3.13215 0.00060 0.00000 0.00000 0.00000 3.13215 D138 -3.12988 0.00046 0.00030 -0.00014 0.00016 -3.12972 D139 0.00331 0.00000 0.00030 -0.00014 0.00016 0.00347 D140 3.12869 0.00212 -0.00005 0.00009 0.00004 3.12873 D141 -3.13255 -0.00196 0.00000 0.00000 0.00000 -3.13255 D142 -0.00464 0.00257 -0.00005 0.00009 0.00004 -0.00460 D143 0.01355 0.00565 0.00005 -0.00009 -0.00004 0.01351 D144 -3.12755 -0.00109 0.00005 -0.00009 -0.00004 -3.12759 D145 -3.14157 0.00204 -0.00008 0.00001 -0.00007 3.14154 D146 -0.00085 -0.02601 -0.00008 0.00001 -0.00007 -0.00092 D147 3.13540 0.01118 0.00005 0.00001 0.00006 3.13546 D148 -3.14117 -0.01120 0.00009 -0.00001 0.00007 -3.14110 D149 -0.00662 -0.01207 0.00014 -0.00001 0.00013 -0.00648 D150 3.12837 -0.00063 0.00011 -0.00001 0.00010 3.12847 D151 -3.13516 -0.00117 -0.00005 -0.00001 -0.00006 -3.13522 D152 -0.00622 0.00024 0.00006 -0.00002 0.00004 -0.00618 D153 0.01320 -0.00003 -0.00011 0.00001 -0.00010 0.01309 D154 -3.12881 -0.00038 -0.00011 0.00001 -0.00010 -3.12892 D155 -0.91073 0.00997 0.00168 -0.00186 -0.00018 -0.91091 D156 1.24635 0.00997 0.00163 -0.00176 -0.00013 1.24623 D157 -2.95225 0.00999 0.00173 -0.00153 0.00020 -2.95205 D158 3.03668 -0.01010 0.00168 -0.00186 -0.00018 3.03649 D159 -1.08943 -0.01009 0.00163 -0.00176 -0.00013 -1.08956 D160 0.99515 -0.01007 0.00173 -0.00153 0.00020 0.99535 D161 -1.29210 0.00914 -0.00198 0.00097 -0.00101 -1.29311 D162 0.85959 0.00915 -0.00198 0.00093 -0.00105 0.85854 D163 2.90881 0.00914 -0.00197 0.00089 -0.00107 2.90773 D164 1.04599 -0.00911 -0.00198 0.00097 -0.00101 1.04498 D165 -3.08551 -0.00911 -0.00198 0.00093 -0.00105 -3.08656 D166 -1.03629 -0.00912 -0.00197 0.00089 -0.00107 -1.03736 D167 1.63794 0.00206 0.00848 0.00056 0.00904 1.64698 D168 -2.55904 -0.02939 0.00848 0.00056 0.00904 -2.55000 D169 -0.44740 0.02941 0.00848 0.00056 0.00904 -0.43836 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.042952 0.001800 NO RMS Displacement 0.005552 0.001200 NO Predicted change in Energy=-6.214670D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.797947 6.027439 -2.840564 2 6 0 1.083799 5.528612 -2.184348 3 1 0 1.591211 5.004237 -1.373181 4 1 0 0.445487 6.289664 -1.719559 5 6 0 0.240758 4.591873 -3.047126 6 8 0 0.255471 4.694093 -4.280244 7 7 0 -0.429592 3.638811 -2.404637 8 1 0 -0.452642 3.646472 -1.386819 9 6 0 -1.277592 2.669368 -3.093484 10 1 0 -1.677913 3.148817 -3.994297 11 6 0 -0.463408 1.440580 -3.515148 12 1 0 -1.088772 0.717320 -4.050501 13 1 0 0.293714 1.779371 -4.230334 14 6 0 0.213694 0.758959 -2.340008 15 7 0 1.434185 1.163113 -1.990754 16 1 0 1.948294 1.903422 -2.451799 17 6 0 1.874831 0.487738 -0.896698 18 1 0 2.811713 0.626252 -0.381259 19 7 0 0.895537 -0.381264 -0.535066 20 6 0 -0.149736 -0.240212 -1.409622 21 1 0 -1.050494 -0.832680 -1.392203 22 6 0 -2.408450 2.259353 -2.157165 23 8 0 -2.467425 2.710878 -1.012060 24 7 0 -3.304169 1.409377 -2.644476 25 1 0 -3.188446 0.987159 -3.555833 26 6 0 -4.447445 0.960346 -1.861100 27 1 0 -4.308224 1.324908 -0.841304 28 1 0 -5.374972 1.407996 -2.245424 29 6 0 -4.564003 -0.557021 -1.904226 30 8 0 -3.905871 -1.217809 -2.706221 31 7 0 -5.418975 -1.085630 -1.035493 32 1 0 -6.033721 -0.505291 -0.469704 33 6 0 -5.756600 -2.507935 -0.970250 34 1 0 -5.441855 -2.976591 -1.905889 35 6 0 -5.140956 -3.197711 0.251361 36 1 0 -5.540771 -2.714203 1.148692 37 1 0 -5.467748 -4.244670 0.285963 38 6 0 -3.633762 -3.135917 0.252035 39 7 0 -2.945360 -4.181495 -0.205983 40 1 0 -3.348900 -5.049778 -0.535261 41 6 0 -1.612487 -3.923649 -0.173692 42 1 0 -0.830665 -4.601120 -0.477817 43 7 0 -1.451359 -2.673133 0.322805 44 6 0 -2.684059 -2.157001 0.595235 45 1 0 -2.833414 -1.169431 0.999536 46 6 0 -7.271517 -2.417242 -0.808782 47 8 0 -7.756115 -1.569740 -0.056228 48 7 0 -8.022523 -3.220335 -1.551052 49 1 0 -7.595268 -3.861938 -2.203888 50 6 0 -9.476159 -3.160657 -1.461604 51 1 0 -9.803074 -3.352560 -0.436216 52 1 0 -9.837084 -2.171108 -1.756345 53 1 0 -9.901388 -3.915029 -2.125310 54 1 0 -5.016169 2.686005 2.214215 55 6 0 -4.361979 3.462923 1.805241 56 1 0 -4.271348 3.344281 0.722488 57 1 0 -4.833970 4.425422 2.024136 58 6 0 -3.022796 3.408286 2.531930 59 8 0 -2.967108 3.565999 3.756445 60 7 0 -1.947890 3.196883 1.779454 61 1 0 -2.035826 3.116084 0.769857 62 6 0 -0.607667 3.138779 2.346400 63 1 0 -0.733552 3.343122 3.412822 64 6 0 0.012091 1.754577 2.143365 65 1 0 -0.024878 1.498292 1.082374 66 1 0 1.074096 1.757513 2.422489 67 6 0 -0.686780 0.679564 2.938958 68 7 0 -0.508692 -0.586849 2.575596 69 6 0 -1.251507 -1.419030 3.356135 70 1 0 -1.264078 -2.496335 3.331431 71 7 0 -1.921002 -0.651478 4.241112 72 1 0 -2.511338 -0.978568 4.994541 73 6 0 -1.593588 0.655459 4.017418 74 1 0 -2.047970 1.468113 4.566633 75 6 0 0.300937 4.168834 1.711190 76 8 0 0.529621 4.136606 0.491820 77 7 0 0.781933 5.104957 2.523884 78 1 0 0.550822 5.071636 3.506473 79 6 0 1.705745 6.127351 2.053429 80 1 0 1.292688 6.626960 1.173716 81 1 0 1.854648 6.860882 2.847414 82 1 0 2.672719 5.690530 1.781957 83 30 0 0.138809 -1.708994 0.925351 84 6 0 4.044602 -2.121604 0.365790 85 6 0 3.533329 -2.708742 -0.808514 86 6 0 4.334304 -2.728907 -1.946241 87 6 0 5.620485 -2.174365 -1.918604 88 6 0 6.198517 -1.569257 -0.778379 89 6 0 7.513910 -0.996835 -0.730921 90 6 0 7.962839 -0.425977 0.474881 91 6 0 7.162613 -0.400228 1.629169 92 6 0 5.875039 -0.964633 1.571770 93 6 0 5.370069 -1.552370 0.388869 94 7 0 8.391682 -1.018915 -1.983429 95 6 0 8.768506 -2.149396 -2.205793 96 6 0 7.892011 -0.184794 -2.895930 97 16 0 3.095603 -2.073613 1.790857 98 8 0 2.886919 -0.648386 2.192257 99 8 0 3.805931 -2.818375 2.877277 100 7 0 1.772203 -2.717926 1.526888 101 1 0 1.778168 -3.697704 1.792800 102 1 0 6.973668 -0.509959 -3.429811 103 1 0 7.672407 0.800222 -2.469547 104 1 0 8.632553 -0.008686 -3.697457 105 1 0 9.245545 -2.642997 -1.342660 106 1 0 8.035093 -2.919429 -2.581272 107 1 0 9.560967 -2.181553 -2.988733 108 1 0 5.273749 -0.950092 2.468638 109 1 0 7.529773 0.039577 2.550068 110 1 0 8.962699 0.001204 0.485996 111 1 0 6.187155 -2.238018 -2.835049 112 1 0 3.976406 -3.180949 -2.866644 113 1 0 2.540289 -3.140236 -0.801376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480285 0.0253559 0.0225014 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.4707490137 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21866868 A.U. after 8 cycles Convg = 0.4713D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000053241 -0.000016006 -0.000029534 2 6 -0.001434005 -0.003602699 -0.002176540 3 1 -0.000042197 -0.000041051 -0.000026807 4 1 -0.000067248 -0.000004175 -0.000085825 5 6 -0.012415988 0.037149872 -0.027801967 6 8 0.002419403 -0.007808328 0.006803747 7 7 0.015383582 -0.029183674 0.017826715 8 1 -0.000014554 -0.000017563 -0.000016918 9 6 -0.010744839 0.007513689 0.003390889 10 1 -0.000003694 0.000010211 -0.000001575 11 6 0.016008068 0.001179310 0.005715237 12 1 0.000010361 -0.000001363 -0.000008993 13 1 0.000015701 -0.000012934 -0.000011570 14 6 0.009793717 -0.045219160 -0.016081485 15 7 -0.000669936 0.036653634 0.027002949 16 1 -0.000004296 -0.000003888 -0.000001343 17 6 0.010283803 -0.034952732 0.005203256 18 1 0.000017780 0.000002704 -0.000001430 19 7 -0.000158652 0.001664934 0.006127895 20 6 -0.021246245 0.031071041 -0.036351347 21 1 -0.000014858 -0.000003322 0.000022326 22 6 -0.016403104 0.016812656 0.005610445 23 8 -0.001546831 -0.004516500 0.004210089 24 7 0.010072826 -0.026000679 -0.005478799 25 1 0.000070028 0.000004993 0.000047672 26 6 -0.004446338 0.004285459 -0.003566199 27 1 -0.000001850 -0.000000642 0.000015246 28 1 -0.000022245 0.000005800 0.000010900 29 6 0.004026863 0.020513289 -0.014885072 30 8 0.004149310 0.002939648 -0.000262638 31 7 0.003905283 -0.007496057 0.018888212 32 1 -0.000007999 -0.000042816 -0.000033830 33 6 -0.017520158 -0.001533942 -0.009566163 34 1 -0.000001192 0.000000677 -0.000011944 35 6 -0.004600992 0.010258449 0.007986949 36 1 -0.000003367 -0.000003671 0.000002514 37 1 -0.000005867 -0.000004338 0.000010518 38 6 -0.044785862 -0.012756260 0.004700752 39 7 0.037021077 0.027584446 -0.001041149 40 1 0.000000955 0.000000539 0.000009304 41 6 -0.027172068 0.000540027 0.004236217 42 1 0.000004529 -0.000007683 -0.000009511 43 7 0.023297765 0.002061950 -0.002181594 44 6 0.022053512 -0.033017949 -0.009036201 45 1 0.000001654 0.000024003 0.000009634 46 6 -0.007415834 -0.004769717 0.001610963 47 8 0.000763725 0.001027665 0.005923108 48 7 0.014069823 -0.011859314 -0.007205030 49 1 0.000018780 0.000003222 0.000046340 50 6 0.000825612 -0.003837947 -0.002073573 51 1 -0.000005284 0.000014832 -0.000008043 52 1 0.000008207 -0.000003746 -0.000019952 53 1 -0.000005126 0.000003527 -0.000016353 54 1 0.000066069 -0.000052553 -0.000039016 55 6 0.000328849 0.002176863 0.000044308 56 1 0.000053016 -0.000023156 0.000019011 57 1 0.000042253 -0.000015656 0.000083855 58 6 -0.019788307 -0.024698321 0.012739470 59 8 0.002758566 -0.001276726 0.001465130 60 7 0.012742728 0.025268683 -0.012354545 61 1 -0.000031310 0.000000873 0.000001835 62 6 0.002996435 -0.006245865 0.007168292 63 1 -0.000007124 -0.000013117 -0.000000558 64 6 -0.002007303 -0.005375301 0.012127002 65 1 -0.000000471 0.000002756 -0.000003072 66 1 0.000004722 -0.000000631 -0.000006125 67 6 -0.025270104 -0.019971639 0.011496582 68 7 0.076353256 -0.025734786 -0.003987019 69 6 -0.021720924 0.021491090 -0.006971838 70 1 0.000004808 0.000049547 0.000049718 71 7 0.003860462 0.002453643 0.001478976 72 1 -0.000008016 -0.000013530 -0.000019963 73 6 -0.017341555 0.018891780 -0.012751712 74 1 -0.000009328 -0.000041080 -0.000032526 75 6 0.003965541 -0.009339496 -0.019689304 76 8 0.000987749 0.000652544 0.005084786 77 7 -0.009059774 0.011141550 0.007433948 78 1 -0.000046097 -0.000062357 -0.000042770 79 6 -0.002372784 0.001595312 -0.000166809 80 1 0.000005078 -0.000006765 0.000010678 81 1 0.000000167 0.000009703 0.000010874 82 1 -0.000007480 -0.000001846 0.000025341 83 30 -0.009053442 0.046648998 0.019498173 84 6 0.020396267 0.022017052 -0.042028165 85 6 -0.014636299 0.006000892 0.025910440 86 6 -0.001148055 0.025577477 -0.002389188 87 6 0.011120789 -0.014604563 -0.015748164 88 6 0.001654250 -0.006397582 -0.001416216 89 6 -0.008283531 0.009308061 0.003400391 90 6 0.013963420 0.008035226 -0.025323136 91 6 0.010928408 -0.028460346 -0.012284308 92 6 -0.010998214 0.026502682 0.013951889 93 6 -0.006507422 -0.003169528 0.011423952 94 7 -0.256332699 -0.061317620 0.110752263 95 6 0.298320300 0.044840818 0.003617789 96 6 -0.047489252 0.006398749 -0.095688358 97 16 -0.052615517 0.069692993 0.104334745 98 8 0.003268244 -0.000589725 -0.025006383 99 8 0.008763017 0.000447710 -0.020602799 100 7 0.028899885 -0.116548984 -0.042833066 101 1 -0.000242722 0.000102852 -0.000148597 102 1 -0.000016750 -0.000048458 -0.000026418 103 1 -0.000026644 0.000022701 -0.000003355 104 1 0.000016172 0.000010213 -0.000019653 105 1 0.000045900 0.000090806 0.000082743 106 1 0.000026392 -0.000063641 0.000043551 107 1 0.000026627 0.000017313 -0.000061945 108 1 0.000015885 0.000028214 -0.000026670 109 1 0.000021316 -0.000015615 -0.000032248 110 1 0.000002783 -0.000032982 -0.000006133 111 1 -0.000010359 -0.000020033 0.000027237 112 1 -0.000016571 0.000012391 0.000035915 113 1 0.000000210 0.000043987 -0.000029327 ------------------------------------------------------------------- Cartesian Forces: Max 0.298320300 RMS 0.028096240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298505544 RMS 0.022120144 Search for a local minimum. Step number 20 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 Trust test= 1.45D+00 RLast= 1.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00028 0.00217 0.00399 0.00934 0.00941 Eigenvalues --- 0.01372 0.01604 0.01677 0.01695 0.01781 Eigenvalues --- 0.01819 0.01825 0.01837 0.01927 0.01946 Eigenvalues --- 0.01987 0.02003 0.02013 0.02038 0.02078 Eigenvalues --- 0.02086 0.02091 0.02146 0.02189 0.02249 Eigenvalues --- 0.02277 0.02425 0.02428 0.02605 0.02757 Eigenvalues --- 0.02791 0.04126 0.04210 0.04659 0.04849 Eigenvalues --- 0.05714 0.05721 0.05857 0.05892 0.05955 Eigenvalues --- 0.06213 0.06683 0.06978 0.07064 0.07146 Eigenvalues --- 0.07441 0.07482 0.07531 0.07553 0.07592 Eigenvalues --- 0.07643 0.07663 0.08178 0.08316 0.08966 Eigenvalues --- 0.09290 0.09342 0.09480 0.09621 0.09708 Eigenvalues --- 0.09718 0.09757 0.10192 0.15344 0.15526 Eigenvalues --- 0.15682 0.15810 0.15840 0.15899 0.15909 Eigenvalues --- 0.15948 0.15956 0.15957 0.15964 0.15971 Eigenvalues --- 0.15975 0.15987 0.15991 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16004 Eigenvalues --- 0.16008 0.16052 0.16070 0.16129 0.16250 Eigenvalues --- 0.16866 0.17957 0.26865 0.34616 0.34687 Eigenvalues --- 0.34726 0.34741 0.34759 0.34773 0.34788 Eigenvalues --- 0.34789 0.34796 0.34801 0.34807 0.34811 Eigenvalues --- 0.34819 0.34827 0.34838 0.34839 0.34852 Eigenvalues --- 0.34861 0.34881 0.35006 0.35042 0.35122 Eigenvalues --- 0.35710 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36394 0.38302 0.40218 0.41078 0.45751 Eigenvalues --- 0.45833 0.45895 0.45941 0.45949 0.45974 Eigenvalues --- 0.46010 0.46438 0.53280 0.53344 0.53368 Eigenvalues --- 0.53370 0.53387 0.53406 0.53419 0.53431 Eigenvalues --- 0.53438 0.53464 0.547331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.27511487D-06. Quartic linear search produced a step of 0.70182. Iteration 1 RMS(Cart)= 0.00322354 RMS(Int)= 0.00002194 Iteration 2 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00046 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00280 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00205 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01743 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03426 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02768 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00438 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00630 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00738 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01643 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02726 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01344 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01065 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00726 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01111 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01542 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00100 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00579 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00764 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03728 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01576 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00431 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02967 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02851 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01378 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02495 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00864 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00339 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00693 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00131 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02515 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02122 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03444 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01338 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01544 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00314 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00058 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00486 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00203 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00680 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02603 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00494 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00250 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00497 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00553 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00296 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02037 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01264 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00402 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00203 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 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0.00327 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02076 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00497 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00436 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01643 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03271 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00901 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00553 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00411 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00076 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00088 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00101 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00619 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01078 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01190 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00869 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00258 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00442 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01144 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02447 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01495 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01382 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07226 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02314 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00292 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01365 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01266 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01031 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00031 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00738 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00344 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01751 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01722 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01345 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00729 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00468 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01275 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 -0.00022 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00042 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00434 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01153 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.00920 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00453 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00242 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00188 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00066 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00101 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02767 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01158 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02193 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02042 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04034 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01498 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00917 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02625 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02435 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00340 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01133 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01506 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01501 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00147 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00632 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00350 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02667 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00768 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00873 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01533 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00438 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02658 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01006 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00869 0.00000 0.00000 0.00000 32.43904 X92 -11.77866 -0.00678 0.00000 0.00000 0.00000 -11.77866 Y92 7.37938 0.02666 0.00000 0.00000 0.00000 7.37938 Z92 32.09322 0.01500 0.00000 0.00000 0.00000 32.09322 X93 -10.41806 -0.00597 0.00000 0.00000 0.00000 -10.41806 Y93 6.47042 -0.00256 0.00000 0.00000 0.00000 6.47042 Z93 29.98051 0.01151 0.00000 0.00000 0.00000 29.98051 X94 -9.03667 -0.23970 0.00000 0.00000 0.00000 -9.03667 Y94 12.78211 -0.05631 0.00000 0.00000 0.00000 12.78211 Z94 26.52042 0.12200 0.00000 0.00000 0.00000 26.52042 X95 -6.75766 0.29851 0.00000 0.00000 0.00000 -6.75766 Y95 12.96352 0.04663 0.00000 0.00000 0.00000 12.96352 Z95 26.66404 0.00011 0.00000 0.00000 0.00000 26.66404 X96 -10.33491 -0.04959 0.00000 0.00000 0.00000 -10.33491 Y96 12.51377 0.00200 0.00000 0.00000 0.00000 12.51377 Z96 24.37747 -0.09393 0.00000 0.00000 0.00000 24.37747 X97 -11.07380 -0.05098 0.00000 0.00000 0.00000 -11.07380 Y97 1.75556 0.07766 0.00000 0.00000 0.00000 1.75556 Z97 31.93070 0.07609 0.00000 0.00000 0.00000 31.93070 X98 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-0.00049 0.00011 -0.00132 -0.00121 0.00718 D123 3.07236 0.00016 -0.00192 -0.00066 -0.00257 3.06979 D124 3.07965 0.00019 -0.00064 -0.00055 -0.00119 3.07846 D125 3.07127 -0.00167 -0.00199 0.00065 -0.00134 3.06993 D126 -0.13801 0.00084 -0.00263 0.00010 -0.00253 -0.14055 D127 0.03318 -0.00213 -0.00556 -0.00073 -0.00629 0.02688 D128 3.13628 0.00314 -0.00556 -0.00073 -0.00629 3.12999 D129 0.91627 -0.00035 0.01706 -0.01268 0.00438 0.92064 D130 3.00513 -0.00035 0.01757 -0.01286 0.00471 3.00984 D131 -1.17951 -0.00036 0.01691 -0.01277 0.00414 -1.17537 D132 -2.29770 0.00035 0.02259 -0.01195 0.01063 -2.28706 D133 -0.20883 0.00036 0.02310 -0.01214 0.01097 -0.19786 D134 1.88971 0.00034 0.02244 -0.01205 0.01040 1.90011 D135 3.12964 -0.00062 -0.00011 0.00015 0.00004 3.12968 D136 -0.01247 0.00105 -0.00011 0.00015 0.00004 -0.01243 D137 3.13215 0.00061 0.00000 -0.00007 -0.00006 3.13209 D138 -3.12972 0.00046 0.00011 -0.00016 -0.00005 -3.12977 D139 0.00347 0.00000 0.00011 -0.00022 -0.00011 0.00336 D140 3.12873 0.00212 0.00003 -0.00008 -0.00005 3.12868 D141 -3.13255 -0.00195 0.00000 0.00006 0.00006 -3.13249 D142 -0.00460 0.00258 0.00003 -0.00002 0.00001 -0.00459 D143 0.01351 0.00566 -0.00003 0.00009 0.00006 0.01356 D144 -3.12759 -0.00109 -0.00003 0.00009 0.00006 -3.12754 D145 3.14154 0.00204 -0.00005 0.00003 -0.00002 3.14153 D146 -0.00092 -0.02601 -0.00005 0.00003 -0.00002 -0.00094 D147 3.13546 0.01118 0.00004 -0.00002 0.00002 3.13548 D148 -3.14110 -0.01120 0.00005 -0.00003 0.00002 -3.14109 D149 -0.00648 -0.01208 0.00009 -0.00005 0.00004 -0.00644 D150 3.12847 -0.00063 0.00007 -0.00005 0.00002 3.12848 D151 -3.13522 -0.00117 -0.00004 0.00002 -0.00002 -3.13524 D152 -0.00618 0.00024 0.00003 -0.00004 -0.00001 -0.00618 D153 0.01309 -0.00002 -0.00007 0.00005 -0.00002 0.01308 D154 -3.12892 -0.00038 -0.00007 0.00005 -0.00002 -3.12893 D155 -0.91091 0.00997 -0.00013 -0.00200 -0.00213 -0.91304 D156 1.24623 0.00998 -0.00009 -0.00200 -0.00209 1.24414 D157 -2.95205 0.00998 0.00014 -0.00195 -0.00181 -2.95386 D158 3.03649 -0.01010 -0.00013 -0.00200 -0.00213 3.03436 D159 -1.08956 -0.01009 -0.00009 -0.00200 -0.00209 -1.09164 D160 0.99535 -0.01008 0.00014 -0.00195 -0.00181 0.99354 D161 -1.29311 0.00915 -0.00071 0.00146 0.00075 -1.29236 D162 0.85854 0.00916 -0.00074 0.00148 0.00075 0.85929 D163 2.90773 0.00915 -0.00075 0.00135 0.00060 2.90834 D164 1.04498 -0.00911 -0.00071 0.00146 0.00075 1.04573 D165 -3.08656 -0.00911 -0.00074 0.00148 0.00075 -3.08581 D166 -1.03736 -0.00912 -0.00075 0.00135 0.00060 -1.03676 D167 1.64698 0.00197 0.00634 -0.00279 0.00355 1.65053 D168 -2.55000 -0.02941 0.00634 -0.00279 0.00355 -2.54645 D169 -0.43836 0.02933 0.00634 -0.00279 0.00355 -0.43481 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.027737 0.001800 NO RMS Displacement 0.003224 0.001200 NO Predicted change in Energy=-3.916153D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.805337 6.019132 -2.838820 2 6 0 1.083833 5.528637 -2.184294 3 1 0 1.582032 5.007074 -1.365812 4 1 0 0.446620 6.297188 -1.730277 5 6 0 0.240794 4.591910 -3.047088 6 8 0 0.255515 4.694143 -4.280204 7 7 0 -0.429563 3.638842 -2.404612 8 1 0 -0.452523 3.646455 -1.386814 9 6 0 -1.277562 2.669410 -3.093476 10 1 0 -1.677811 3.148892 -3.994284 11 6 0 -0.463379 1.440624 -3.515148 12 1 0 -1.088629 0.717344 -4.050641 13 1 0 0.293721 1.779347 -4.230394 14 6 0 0.213713 0.758988 -2.340010 15 7 0 1.434203 1.163134 -1.990745 16 1 0 1.948423 1.903264 -2.451959 17 6 0 1.874841 0.487745 -0.896694 18 1 0 2.812108 0.625556 -0.381765 19 7 0 0.895542 -0.381257 -0.535077 20 6 0 -0.149725 -0.240192 -1.409638 21 1 0 -1.050974 -0.831873 -1.391438 22 6 0 -2.408427 2.259389 -2.157167 23 8 0 -2.467408 2.710901 -1.012058 24 7 0 -3.304146 1.409420 -2.644494 25 1 0 -3.186392 0.983699 -3.553997 26 6 0 -4.447428 0.960385 -1.861129 27 1 0 -4.308278 1.324962 -0.841289 28 1 0 -5.374920 1.408089 -2.245476 29 6 0 -4.563991 -0.556982 -1.904272 30 8 0 -3.905856 -1.217762 -2.706270 31 7 0 -5.418970 -1.085596 -1.035550 32 1 0 -6.033715 -0.505376 -0.469641 33 6 0 -5.756600 -2.507902 -0.970325 34 1 0 -5.441800 -2.976492 -1.905978 35 6 0 -5.140966 -3.197692 0.251282 36 1 0 -5.540807 -2.714216 1.148629 37 1 0 -5.467772 -4.244651 0.285962 38 6 0 -3.633771 -3.135904 0.251967 39 7 0 -2.945370 -4.181478 -0.206059 40 1 0 -3.348870 -5.049844 -0.535167 41 6 0 -1.612497 -3.923637 -0.173756 42 1 0 -0.830715 -4.600885 -0.478487 43 7 0 -1.451368 -2.673127 0.322755 44 6 0 -2.684067 -2.156994 0.595182 45 1 0 -2.833282 -1.169547 0.999835 46 6 0 -7.271517 -2.417206 -0.808865 47 8 0 -7.756117 -1.569710 -0.056305 48 7 0 -8.022522 -3.220288 -1.551149 49 1 0 -7.595161 -3.864031 -2.201811 50 6 0 -9.476158 -3.160606 -1.461709 51 1 0 -9.803667 -3.356787 -0.437302 52 1 0 -9.836169 -2.169614 -1.752462 53 1 0 -9.901541 -3.911792 -2.128958 54 1 0 -5.010515 2.674824 2.202117 55 6 0 -4.361977 3.462922 1.805239 56 1 0 -4.269954 3.359493 0.721039 57 1 0 -4.841527 4.418202 2.038154 58 6 0 -3.022799 3.408273 2.531936 59 8 0 -2.967117 3.565973 3.756453 60 7 0 -1.947889 3.196875 1.779464 61 1 0 -2.035807 3.116702 0.769803 62 6 0 -0.607669 3.138760 2.346418 63 1 0 -0.733536 3.343039 3.412856 64 6 0 0.012086 1.754558 2.143372 65 1 0 -0.024822 1.498312 1.082378 66 1 0 1.074091 1.757455 2.422532 67 6 0 -0.686794 0.679539 2.938949 68 7 0 -0.508708 -0.586871 2.575574 69 6 0 -1.251530 -1.419058 3.356099 70 1 0 -1.262352 -2.496424 3.332817 71 7 0 -1.921028 -0.651513 4.241081 72 1 0 -2.510479 -0.978710 4.995162 73 6 0 -1.593609 0.655426 4.017403 74 1 0 -2.048812 1.468124 4.565907 75 6 0 0.300942 4.168819 1.711225 76 8 0 0.529634 4.136603 0.491855 77 7 0 0.781936 5.104932 2.523931 78 1 0 0.546360 5.074751 3.505554 79 6 0 1.705754 6.127328 2.053493 80 1 0 1.291204 6.630356 1.176377 81 1 0 1.858484 6.858330 2.849118 82 1 0 2.670972 5.689200 1.778298 83 30 0 0.138800 -1.709000 0.925322 84 6 0 4.044595 -2.121617 0.365780 85 6 0 3.533328 -2.708741 -0.808533 86 6 0 4.334310 -2.728895 -1.946256 87 6 0 5.620492 -2.174359 -1.918605 88 6 0 6.198519 -1.569265 -0.778370 89 6 0 7.513914 -0.996847 -0.730897 90 6 0 7.962837 -0.426004 0.474913 91 6 0 7.162603 -0.400264 1.629197 92 6 0 5.875028 -0.964665 1.571784 93 6 0 5.370064 -1.552388 0.388874 94 7 0 8.391694 -1.018917 -1.983400 95 6 0 8.768515 -2.149396 -2.205774 96 6 0 7.892030 -0.184784 -2.895896 97 16 0 3.095587 -2.073638 1.790841 98 8 0 2.886906 -0.648415 2.192256 99 8 0 3.805906 -2.818414 2.877258 100 7 0 1.772187 -2.717944 1.526857 101 1 0 1.777112 -3.696645 1.795773 102 1 0 6.973271 -0.509427 -3.429386 103 1 0 7.673124 0.800500 -2.469651 104 1 0 8.632370 -0.009175 -3.697718 105 1 0 9.247524 -2.642374 -1.343208 106 1 0 8.034839 -2.919762 -2.579252 107 1 0 9.559637 -2.181682 -2.990003 108 1 0 5.273747 -0.950110 2.468636 109 1 0 7.529731 0.039539 2.550093 110 1 0 8.962695 0.001158 0.486051 111 1 0 6.187187 -2.238050 -2.835030 112 1 0 3.976435 -3.180976 -2.866633 113 1 0 2.540327 -3.140271 -0.801734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480284 0.0253559 0.0225014 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.4772738380 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21867418 A.U. after 8 cycles Convg = 0.3049D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000036404 -0.000008536 -0.000019130 2 6 -0.001496845 -0.003604126 -0.002279412 3 1 -0.000039984 -0.000029291 -0.000015842 4 1 -0.000051997 -0.000003173 -0.000073100 5 6 -0.012372726 0.037185095 -0.027774837 6 8 0.002401453 -0.007818872 0.006797040 7 7 0.015388696 -0.029180934 0.017822575 8 1 -0.000008371 -0.000024626 -0.000014143 9 6 -0.010744040 0.007509578 0.003388598 10 1 -0.000003306 -0.000001116 -0.000004051 11 6 0.016011787 0.001188739 0.005708408 12 1 0.000002410 -0.000004485 -0.000001759 13 1 0.000005204 -0.000008173 -0.000002933 14 6 0.009794839 -0.045225391 -0.016078105 15 7 -0.000645566 0.036661845 0.026998473 16 1 -0.000008211 -0.000004136 0.000001201 17 6 0.010328646 -0.034936839 0.005184471 18 1 -0.000013040 -0.000004241 0.000003322 19 7 -0.000166266 0.001656396 0.006132951 20 6 -0.021301379 0.031062124 -0.036319827 21 1 0.000022695 0.000006509 -0.000001723 22 6 -0.016343021 0.016840540 0.005640608 23 8 -0.001614688 -0.004539345 0.004180051 24 7 0.010152980 -0.026028735 -0.005476466 25 1 0.000005335 0.000005143 0.000006483 26 6 -0.004477411 0.004290375 -0.003503806 27 1 0.000000443 -0.000000728 0.000006966 28 1 -0.000011300 0.000004226 0.000005214 29 6 0.003974333 0.020484114 -0.014864853 30 8 0.004161546 0.002964028 -0.000277832 31 7 0.003924571 -0.007496381 0.018890757 32 1 -0.000022844 -0.000034945 -0.000045172 33 6 -0.017504076 -0.001520125 -0.009564897 34 1 0.000002009 -0.000009358 -0.000011884 35 6 -0.004606553 0.010253975 0.008002834 36 1 -0.000004929 0.000001917 -0.000001218 37 1 -0.000003796 0.000000117 0.000002901 38 6 -0.044788295 -0.012761723 0.004708942 39 7 0.037020675 0.027589434 -0.001041998 40 1 -0.000001963 -0.000000818 -0.000000039 41 6 -0.027174589 0.000546934 0.004213947 42 1 0.000005880 -0.000008927 0.000012086 43 7 0.023301948 0.002060890 -0.002187016 44 6 0.022056330 -0.033008929 -0.009012894 45 1 -0.000000142 0.000013516 -0.000004172 46 6 -0.007374434 -0.004790413 0.001653008 47 8 0.000738107 0.001040552 0.005883195 48 7 0.014083411 -0.011846091 -0.007197465 49 1 -0.000003513 0.000009038 0.000016449 50 6 0.000849223 -0.003824573 -0.002092657 51 1 -0.000015729 -0.000000410 -0.000004105 52 1 -0.000013639 -0.000024939 -0.000010656 53 1 -0.000007708 0.000016106 0.000000732 54 1 0.000031066 -0.000025354 -0.000016793 55 6 0.000464863 0.002099531 0.000080400 56 1 0.000030917 -0.000012056 0.000011103 57 1 0.000022295 -0.000005911 0.000037863 58 6 -0.019902026 -0.024643914 0.012683729 59 8 0.002804374 -0.001291180 0.001495924 60 7 0.012744693 0.025252184 -0.012366196 61 1 -0.000020759 -0.000001181 0.000012815 62 6 0.003003748 -0.006261483 0.007160501 63 1 -0.000004681 -0.000008281 -0.000001738 64 6 -0.002006390 -0.005360278 0.012128466 65 1 0.000000767 -0.000001820 -0.000006453 66 1 0.000000463 -0.000006740 -0.000005983 67 6 -0.025265278 -0.019988441 0.011465031 68 7 0.076334745 -0.025703875 -0.003972909 69 6 -0.021700483 0.021542097 -0.006904664 70 1 0.000002925 0.000009312 0.000001594 71 7 0.003861941 0.002468542 0.001509476 72 1 -0.000014229 -0.000031671 -0.000041637 73 6 -0.017356808 0.018845821 -0.012784203 74 1 -0.000004826 -0.000011265 -0.000006272 75 6 0.003861458 -0.009387346 -0.019675443 76 8 0.001062769 0.000686943 0.005157853 77 7 -0.009064409 0.011062947 0.007410326 78 1 0.000004970 -0.000005693 -0.000009445 79 6 -0.002403064 0.001574295 -0.000141512 80 1 0.000017082 0.000002570 0.000001405 81 1 0.000022631 -0.000011656 0.000007784 82 1 -0.000006790 0.000040653 -0.000009849 83 30 -0.009047127 0.046657057 0.019490503 84 6 0.020395452 0.021982837 -0.042037416 85 6 -0.014621756 0.006014344 0.025878215 86 6 -0.001157353 0.025597625 -0.002375915 87 6 0.011125839 -0.014603361 -0.015748299 88 6 0.001656566 -0.006397881 -0.001419813 89 6 -0.008280404 0.009329747 0.003410837 90 6 0.013966533 0.008026630 -0.025320290 91 6 0.010931212 -0.028464488 -0.012292851 92 6 -0.010994719 0.026511776 0.013943292 93 6 -0.006510181 -0.003169928 0.011424401 94 7 -0.256341043 -0.061294050 0.110712425 95 6 0.298294510 0.044910398 0.003733015 96 6 -0.047540156 0.006390957 -0.095693360 97 16 -0.052634976 0.069687499 0.104310540 98 8 0.003253704 -0.000547265 -0.025002950 99 8 0.008766712 0.000426337 -0.020585760 100 7 0.028744848 -0.116516775 -0.042896620 101 1 -0.000048390 0.000073498 -0.000079139 102 1 -0.000008562 -0.000047763 -0.000017803 103 1 -0.000006006 0.000018740 -0.000001322 104 1 0.000020630 0.000006395 -0.000016313 105 1 0.000019139 0.000059289 0.000051523 106 1 0.000105751 -0.000133458 0.000000990 107 1 0.000019339 0.000020074 -0.000075360 108 1 0.000011966 0.000018652 -0.000018771 109 1 0.000017069 -0.000010973 -0.000024355 110 1 0.000001762 -0.000027063 -0.000006372 111 1 -0.000012457 -0.000019423 0.000022004 112 1 -0.000014149 0.000009499 0.000027657 113 1 -0.000011468 0.000023513 0.000006909 ------------------------------------------------------------------- Cartesian Forces: Max 0.298294510 RMS 0.028094544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298522977 RMS 0.022119831 Search for a local minimum. Step number 21 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 Trust test= 1.41D+00 RLast= 5.88D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00030 0.00130 0.00420 0.00928 0.00939 Eigenvalues --- 0.01434 0.01596 0.01657 0.01681 0.01781 Eigenvalues --- 0.01823 0.01826 0.01842 0.01924 0.01946 Eigenvalues --- 0.01987 0.02003 0.02013 0.02042 0.02056 Eigenvalues --- 0.02087 0.02091 0.02145 0.02188 0.02250 Eigenvalues --- 0.02277 0.02426 0.02428 0.02590 0.02775 Eigenvalues --- 0.02924 0.04040 0.04202 0.04660 0.04849 Eigenvalues --- 0.05715 0.05721 0.05857 0.05890 0.05955 Eigenvalues --- 0.06213 0.06691 0.06961 0.07052 0.07122 Eigenvalues --- 0.07446 0.07482 0.07504 0.07552 0.07580 Eigenvalues --- 0.07628 0.07647 0.08177 0.08317 0.08966 Eigenvalues --- 0.09291 0.09343 0.09480 0.09621 0.09709 Eigenvalues --- 0.09718 0.09754 0.10194 0.15318 0.15526 Eigenvalues --- 0.15698 0.15793 0.15836 0.15863 0.15896 Eigenvalues --- 0.15942 0.15949 0.15954 0.15968 0.15972 Eigenvalues --- 0.15975 0.15987 0.15992 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16008 0.16030 0.16067 0.16127 0.16588 Eigenvalues --- 0.16876 0.18035 0.26869 0.34615 0.34695 Eigenvalues --- 0.34697 0.34731 0.34751 0.34769 0.34774 Eigenvalues --- 0.34789 0.34792 0.34796 0.34806 0.34811 Eigenvalues --- 0.34818 0.34826 0.34838 0.34839 0.34857 Eigenvalues --- 0.34874 0.34901 0.35005 0.35042 0.35120 Eigenvalues --- 0.35709 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36389 0.38051 0.40222 0.41103 0.45750 Eigenvalues --- 0.45833 0.45895 0.45942 0.45949 0.45974 Eigenvalues --- 0.46011 0.46438 0.53312 0.53355 0.53369 Eigenvalues --- 0.53370 0.53387 0.53404 0.53424 0.53438 Eigenvalues --- 0.53441 0.53567 0.550061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.94813900D-06. Quartic linear search produced a step of 0.64737. Iteration 1 RMS(Cart)= 0.00330288 RMS(Int)= 0.00002006 Iteration 2 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00047 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00277 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00212 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01743 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03427 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02766 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00437 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00630 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00737 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01645 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02726 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01344 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01065 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00725 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01111 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01541 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00099 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00580 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00764 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03728 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01575 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00431 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02967 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02852 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01377 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00863 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00338 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00694 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00132 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02516 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02122 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 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0.00212 -0.00004 0.00007 0.00003 3.12871 D141 -3.13249 -0.00195 0.00004 -0.00002 0.00002 -3.13247 D142 -0.00459 0.00258 0.00001 0.00005 0.00005 -0.00454 D143 0.01356 0.00565 0.00004 -0.00007 -0.00003 0.01353 D144 -3.12754 -0.00109 0.00004 -0.00007 -0.00003 -3.12757 D145 3.14153 0.00204 -0.00001 0.00002 0.00001 3.14154 D146 -0.00094 -0.02602 -0.00001 0.00002 0.00001 -0.00093 D147 3.13548 0.01118 0.00002 -0.00002 0.00000 3.13548 D148 -3.14109 -0.01120 0.00001 -0.00002 -0.00001 -3.14110 D149 -0.00644 -0.01208 0.00003 -0.00004 -0.00001 -0.00646 D150 3.12848 -0.00063 0.00001 -0.00004 -0.00003 3.12845 D151 -3.13524 -0.00117 -0.00002 0.00002 0.00000 -3.13524 D152 -0.00618 0.00024 0.00000 -0.00002 -0.00003 -0.00621 D153 0.01308 -0.00002 -0.00001 0.00004 0.00003 0.01311 D154 -3.12893 -0.00038 -0.00001 0.00004 0.00003 -3.12890 D155 -0.91304 0.00998 -0.00138 -0.00181 -0.00319 -0.91623 D156 1.24414 0.00999 -0.00135 -0.00178 -0.00313 1.24101 D157 -2.95386 0.00999 -0.00117 -0.00172 -0.00289 -2.95676 D158 3.03436 -0.01009 -0.00138 -0.00181 -0.00319 3.03117 D159 -1.09164 -0.01008 -0.00135 -0.00178 -0.00313 -1.09478 D160 0.99354 -0.01008 -0.00117 -0.00172 -0.00289 0.99065 D161 -1.29236 0.00915 0.00048 0.00146 0.00195 -1.29041 D162 0.85929 0.00915 0.00048 0.00142 0.00191 0.86120 D163 2.90834 0.00915 0.00039 0.00139 0.00178 2.91012 D164 1.04573 -0.00911 0.00048 0.00146 0.00195 1.04767 D165 -3.08581 -0.00911 0.00048 0.00142 0.00191 -3.08390 D166 -1.03676 -0.00912 0.00039 0.00139 0.00178 -1.03498 D167 1.65053 0.00194 0.00230 -0.00357 -0.00127 1.64925 D168 -2.54645 -0.02941 0.00230 -0.00357 -0.00127 -2.54773 D169 -0.43481 0.02930 0.00230 -0.00357 -0.00127 -0.43608 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.027286 0.001800 NO RMS Displacement 0.003303 0.001200 NO Predicted change in Energy=-2.477787D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.814448 6.008704 -2.836510 2 6 0 1.083847 5.528653 -2.184249 3 1 0 1.570557 5.010725 -1.356788 4 1 0 0.448183 6.306384 -1.743658 5 6 0 0.240811 4.591932 -3.047053 6 8 0 0.255537 4.694173 -4.280169 7 7 0 -0.429549 3.638861 -2.404586 8 1 0 -0.452731 3.646568 -1.386814 9 6 0 -1.277546 2.669434 -3.093459 10 1 0 -1.677779 3.148922 -3.994265 11 6 0 -0.463362 1.440650 -3.515137 12 1 0 -1.088562 0.717359 -4.050701 13 1 0 0.293705 1.779303 -4.230450 14 6 0 0.213725 0.759005 -2.340001 15 7 0 1.434214 1.163149 -1.990728 16 1 0 1.948413 1.903304 -2.451930 17 6 0 1.874847 0.487753 -0.896679 18 1 0 2.812293 0.625225 -0.381987 19 7 0 0.895546 -0.381252 -0.535073 20 6 0 -0.149718 -0.240181 -1.409636 21 1 0 -1.051190 -0.831498 -1.391030 22 6 0 -2.408415 2.259406 -2.157158 23 8 0 -2.467400 2.710912 -1.012046 24 7 0 -3.304132 1.409442 -2.644494 25 1 0 -3.185009 0.981402 -3.552754 26 6 0 -4.447417 0.960402 -1.861137 27 1 0 -4.308263 1.324941 -0.841252 28 1 0 -5.374881 1.408210 -2.245433 29 6 0 -4.563981 -0.556964 -1.904290 30 8 0 -3.905843 -1.217740 -2.706290 31 7 0 -5.418964 -1.085584 -1.035575 32 1 0 -6.034121 -0.505391 -0.470061 33 6 0 -5.756595 -2.507890 -0.970361 34 1 0 -5.441823 -2.976465 -1.906038 35 6 0 -5.140966 -3.197689 0.251245 36 1 0 -5.540814 -2.714182 1.148578 37 1 0 -5.467794 -4.244639 0.285998 38 6 0 -3.633772 -3.135901 0.251935 39 7 0 -2.945369 -4.181473 -0.206094 40 1 0 -3.348850 -5.049897 -0.535067 41 6 0 -1.612496 -3.923633 -0.173785 42 1 0 -0.830764 -4.600806 -0.478805 43 7 0 -1.451368 -2.673126 0.322735 44 6 0 -2.684068 -2.156995 0.595161 45 1 0 -2.833161 -1.169597 0.999978 46 6 0 -7.271513 -2.417194 -0.808906 47 8 0 -7.756116 -1.569703 -0.056342 48 7 0 -8.022515 -3.220271 -1.551198 49 1 0 -7.595113 -3.864682 -2.201172 50 6 0 -9.476152 -3.160589 -1.461763 51 1 0 -9.802989 -3.350293 -0.435980 52 1 0 -9.836854 -2.171690 -1.758838 53 1 0 -9.901455 -3.916191 -2.124079 54 1 0 -5.006146 2.666449 2.192822 55 6 0 -4.361979 3.462914 1.805249 56 1 0 -4.268969 3.370986 0.720094 57 1 0 -4.847252 4.412522 2.048724 58 6 0 -3.022804 3.408260 2.531950 59 8 0 -2.967127 3.565952 3.756469 60 7 0 -1.947892 3.196867 1.779481 61 1 0 -2.035793 3.117259 0.769774 62 6 0 -0.607674 3.138747 2.346440 63 1 0 -0.733556 3.343015 3.412881 64 6 0 0.012081 1.754546 2.143387 65 1 0 -0.024828 1.498331 1.082386 66 1 0 1.074091 1.757407 2.422534 67 6 0 -0.686803 0.679522 2.938955 68 7 0 -0.508716 -0.586885 2.575572 69 6 0 -1.251541 -1.419077 3.356089 70 1 0 -1.261137 -2.496483 3.333755 71 7 0 -1.921043 -0.651538 4.241073 72 1 0 -2.510451 -0.978741 4.995183 73 6 0 -1.593622 0.655402 4.017405 74 1 0 -2.049428 1.468130 4.565392 75 6 0 0.300940 4.168810 1.711257 76 8 0 0.529637 4.136602 0.491888 77 7 0 0.781932 5.104917 2.523972 78 1 0 0.544224 5.076203 3.505124 79 6 0 1.705752 6.127316 2.053544 80 1 0 1.294659 6.624441 1.171520 81 1 0 1.852089 6.862908 2.846174 82 1 0 2.673759 5.690400 1.786282 83 30 0 0.138798 -1.709004 0.925315 84 6 0 4.044595 -2.121619 0.365786 85 6 0 3.533332 -2.708735 -0.808533 86 6 0 4.334318 -2.728883 -1.946253 87 6 0 5.620501 -2.174347 -1.918594 88 6 0 6.198524 -1.569261 -0.778352 89 6 0 7.513919 -0.996844 -0.730871 90 6 0 7.962837 -0.426009 0.474945 91 6 0 7.162599 -0.400277 1.629226 92 6 0 5.875024 -0.964676 1.571804 93 6 0 5.370064 -1.552391 0.388888 94 7 0 8.391703 -1.018906 -1.983370 95 6 0 8.768525 -2.149384 -2.205751 96 6 0 7.892044 -0.184767 -2.895862 97 16 0 3.095581 -2.073650 1.790843 98 8 0 2.886899 -0.648428 2.192267 99 8 0 3.805896 -2.818433 2.877258 100 7 0 1.772182 -2.717953 1.526850 101 1 0 1.777428 -3.696825 1.794603 102 1 0 6.972189 -0.508372 -3.428136 103 1 0 7.674922 0.801149 -2.470039 104 1 0 8.631761 -0.010646 -3.698581 105 1 0 9.250453 -2.641312 -1.344019 106 1 0 8.034457 -2.920683 -2.576326 107 1 0 9.557531 -2.181756 -2.992089 108 1 0 5.273769 -0.950149 2.468646 109 1 0 7.529702 0.039505 2.550114 110 1 0 8.962673 0.001156 0.486089 111 1 0 6.187158 -2.238017 -2.835023 112 1 0 3.976457 -3.180967 -2.866606 113 1 0 2.540321 -3.140184 -0.801983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480283 0.0253559 0.0225013 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.4823319007 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21867782 A.U. after 8 cycles Convg = 0.2065D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000021533 0.000002322 -0.000009619 2 6 -0.001567329 -0.003604853 -0.002388085 3 1 -0.000032886 -0.000015164 -0.000012825 4 1 -0.000036817 0.000000003 -0.000068666 5 6 -0.012322747 0.037218220 -0.027742589 6 8 0.002381040 -0.007826784 0.006794390 7 7 0.015393248 -0.029191118 0.017816631 8 1 -0.000000251 -0.000019532 -0.000009134 9 6 -0.010747339 0.007498196 0.003375844 10 1 -0.000001804 -0.000006424 -0.000004235 11 6 0.016014287 0.001191160 0.005704020 12 1 -0.000003136 -0.000005447 0.000003501 13 1 -0.000002782 -0.000002833 0.000003595 14 6 0.009795117 -0.045226631 -0.016075988 15 7 -0.000636951 0.036664522 0.026996442 16 1 -0.000008204 -0.000002717 0.000002310 17 6 0.010348117 -0.034930363 0.005174627 18 1 -0.000028814 -0.000006887 0.000004965 19 7 -0.000172234 0.001653281 0.006132706 20 6 -0.021325601 0.031057650 -0.036301591 21 1 0.000039958 0.000011064 -0.000016774 22 6 -0.016302081 0.016860476 0.005662509 23 8 -0.001662751 -0.004554434 0.004161196 24 7 0.010206375 -0.026046925 -0.005477529 25 1 -0.000036764 0.000003339 -0.000021805 26 6 -0.004501838 0.004298929 -0.003452255 27 1 0.000000768 -0.000000635 -0.000000631 28 1 -0.000000208 0.000001456 -0.000000127 29 6 0.003943119 0.020461170 -0.014869518 30 8 0.004170560 0.002986317 -0.000279399 31 7 0.003919248 -0.007510219 0.018885818 32 1 -0.000023553 -0.000015190 -0.000035425 33 6 -0.017485113 -0.001520742 -0.009567137 34 1 0.000003571 -0.000011465 -0.000007184 35 6 -0.004615360 0.010253525 0.008011381 36 1 -0.000004122 0.000004832 -0.000002495 37 1 -0.000001682 0.000002494 -0.000002534 38 6 -0.044790424 -0.012765514 0.004713272 39 7 0.037018232 0.027590430 -0.001040598 40 1 -0.000003114 -0.000001327 -0.000006093 41 6 -0.027174958 0.000545217 0.004203604 42 1 0.000004896 -0.000006785 0.000022583 43 7 0.023309665 0.002061402 -0.002191872 44 6 0.022057314 -0.032996967 -0.009000998 45 1 -0.000001354 0.000002611 -0.000011699 46 6 -0.007361609 -0.004795997 0.001652203 47 8 0.000722722 0.001046463 0.005865029 48 7 0.014095737 -0.011846201 -0.007165985 49 1 -0.000015874 0.000013062 -0.000006081 50 6 0.000854470 -0.003817491 -0.002117789 51 1 -0.000014933 -0.000009459 -0.000000550 52 1 -0.000022203 -0.000029494 -0.000000619 53 1 -0.000006686 0.000018879 0.000011274 54 1 0.000001639 -0.000001820 0.000001092 55 6 0.000582252 0.002035918 0.000111490 56 1 0.000007820 -0.000001699 0.000002768 57 1 0.000003320 0.000001826 -0.000000134 58 6 -0.019994728 -0.024604468 0.012647092 59 8 0.002842780 -0.001302082 0.001516672 60 7 0.012744010 0.025243101 -0.012370430 61 1 -0.000006465 -0.000003170 0.000013470 62 6 0.003004027 -0.006277658 0.007148409 63 1 -0.000002241 -0.000002238 -0.000001637 64 6 -0.002004728 -0.005353554 0.012124422 65 1 0.000001350 -0.000003892 -0.000006138 66 1 -0.000001899 -0.000007747 -0.000004173 67 6 -0.025260759 -0.019996933 0.011447753 68 7 0.076322820 -0.025672748 -0.003957585 69 6 -0.021682969 0.021569747 -0.006865163 70 1 0.000000161 -0.000019709 -0.000029978 71 7 0.003859522 0.002473868 0.001513140 72 1 -0.000013563 -0.000031546 -0.000040311 73 6 -0.017368727 0.018806855 -0.012811793 74 1 -0.000000676 0.000010082 0.000011017 75 6 0.003807784 -0.009396008 -0.019639112 76 8 0.001138190 0.000663529 0.005211496 77 7 -0.009078390 0.011019560 0.007367539 78 1 0.000036402 0.000033818 0.000017557 79 6 -0.002428059 0.001572886 -0.000092448 80 1 0.000015480 0.000005814 -0.000003391 81 1 0.000028539 -0.000022073 0.000002373 82 1 -0.000004084 0.000051403 -0.000028477 83 30 -0.009044254 0.046656946 0.019492838 84 6 0.020398054 0.021979075 -0.042034110 85 6 -0.014622271 0.006034077 0.025857411 86 6 -0.001165947 0.025611190 -0.002358832 87 6 0.011124763 -0.014613373 -0.015744578 88 6 0.001660301 -0.006395226 -0.001425364 89 6 -0.008283130 0.009363084 0.003427519 90 6 0.013968765 0.008009095 -0.025320051 91 6 0.010937039 -0.028469786 -0.012305006 92 6 -0.010986996 0.026523108 0.013933142 93 6 -0.006504246 -0.003165775 0.011419526 94 7 -0.256310895 -0.061280857 0.110635949 95 6 0.298324392 0.044943465 0.003827769 96 6 -0.047589187 0.006353366 -0.095708400 97 16 -0.052637587 0.069688108 0.104317064 98 8 0.003263380 -0.000562563 -0.025003117 99 8 0.008767000 0.000431640 -0.020592935 100 7 0.028635887 -0.116474193 -0.042955619 101 1 0.000050596 0.000030249 -0.000018219 102 1 -0.000007713 -0.000029176 -0.000006709 103 1 0.000007072 0.000012646 0.000002148 104 1 0.000019439 0.000000257 -0.000005654 105 1 0.000002635 0.000028732 0.000017907 106 1 0.000103005 -0.000136422 -0.000017099 107 1 0.000009352 0.000007319 -0.000059527 108 1 0.000005941 0.000006952 -0.000008151 109 1 0.000008897 -0.000004598 -0.000011579 110 1 0.000000660 -0.000014426 -0.000004317 111 1 -0.000007181 -0.000011565 0.000013032 112 1 -0.000007670 0.000004558 0.000013795 113 1 -0.000014301 0.000003607 0.000025579 ------------------------------------------------------------------- Cartesian Forces: Max 0.298324392 RMS 0.028093490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298524136 RMS 0.022118531 Search for a local minimum. Step number 22 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 Trust test= 1.47D+00 RLast= 5.40D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00025 0.00080 0.00433 0.00865 0.00938 Eigenvalues --- 0.01479 0.01601 0.01645 0.01680 0.01781 Eigenvalues --- 0.01822 0.01826 0.01919 0.01946 0.01973 Eigenvalues --- 0.01988 0.02003 0.02013 0.02040 0.02070 Eigenvalues --- 0.02090 0.02098 0.02145 0.02185 0.02248 Eigenvalues --- 0.02275 0.02426 0.02428 0.02571 0.02776 Eigenvalues --- 0.02991 0.03841 0.04194 0.04660 0.04849 Eigenvalues --- 0.05715 0.05721 0.05857 0.05891 0.05957 Eigenvalues --- 0.06213 0.06721 0.06882 0.07007 0.07084 Eigenvalues --- 0.07450 0.07483 0.07484 0.07551 0.07575 Eigenvalues --- 0.07632 0.07664 0.08174 0.08317 0.08977 Eigenvalues --- 0.09293 0.09343 0.09480 0.09622 0.09709 Eigenvalues --- 0.09718 0.09755 0.10191 0.15289 0.15525 Eigenvalues --- 0.15693 0.15761 0.15829 0.15852 0.15893 Eigenvalues --- 0.15938 0.15946 0.15952 0.15971 0.15972 Eigenvalues --- 0.15976 0.15991 0.15992 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16003 0.16005 Eigenvalues --- 0.16008 0.16016 0.16065 0.16126 0.16758 Eigenvalues --- 0.16881 0.17962 0.26867 0.34589 0.34624 Eigenvalues --- 0.34699 0.34727 0.34747 0.34769 0.34773 Eigenvalues --- 0.34788 0.34792 0.34796 0.34806 0.34811 Eigenvalues --- 0.34818 0.34826 0.34838 0.34839 0.34856 Eigenvalues --- 0.34872 0.34926 0.35005 0.35043 0.35117 Eigenvalues --- 0.35709 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36392 0.38330 0.40217 0.40699 0.45749 Eigenvalues --- 0.45829 0.45895 0.45941 0.45949 0.45977 Eigenvalues --- 0.46011 0.46438 0.53320 0.53361 0.53370 Eigenvalues --- 0.53371 0.53386 0.53403 0.53425 0.53438 Eigenvalues --- 0.53443 0.53753 0.543391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.60887449D-06. Quartic linear search produced a step of 0.87943. Iteration 1 RMS(Cart)= 0.00470320 RMS(Int)= 0.00003900 Iteration 2 RMS(Cart)= 0.00004026 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00049 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00273 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00221 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01742 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03428 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02764 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00436 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00630 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00737 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01647 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02726 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01344 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01065 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00724 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01111 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01541 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00098 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00580 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00764 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03728 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01575 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00431 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02967 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02852 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01377 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00862 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00338 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00694 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00132 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02516 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02122 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03444 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01335 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01545 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00314 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00063 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00488 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00201 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00682 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02605 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00498 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00497 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00547 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00290 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02034 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01261 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00404 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00206 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00151 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00356 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01046 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01607 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01591 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00090 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00634 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00920 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01086 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00908 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03782 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01359 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00373 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03001 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02983 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00044 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01961 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00442 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00328 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02077 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00436 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01643 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00902 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00550 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00076 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00087 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00101 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00617 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01075 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01187 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00871 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00259 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00444 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 -0.00150 0.00000 0.00000 0.00000 22.02287 X55 -24.14125 -0.00016 0.00000 0.00000 0.00000 -24.14125 Y55 -9.01399 0.00236 0.00000 0.00000 0.00000 -9.01399 Z55 27.31221 -0.00014 0.00000 0.00000 0.00000 27.31221 X58 -23.79732 -0.01715 0.00000 0.00000 0.00000 -23.79732 Y58 -6.79923 -0.02623 0.00000 0.00000 0.00000 -6.79923 Z58 29.12257 0.01273 0.00000 0.00000 0.00000 29.12257 X59 -24.59857 0.00064 0.00000 0.00000 0.00000 -24.59857 Y59 -6.92396 -0.00036 0.00000 0.00000 0.00000 -6.92396 Z59 31.31276 0.00076 0.00000 0.00000 0.00000 31.31276 X60 -22.62947 0.01071 0.00000 0.00000 0.00000 -22.62947 Y60 -4.77345 0.02270 0.00000 0.00000 0.00000 -4.77345 Z60 28.20605 -0.00402 0.00000 0.00000 0.00000 28.20605 X62 -22.20806 0.00417 0.00000 0.00000 0.00000 -22.20806 Y62 -2.51900 -0.00331 0.00000 0.00000 0.00000 -2.51900 Z62 29.72728 -0.00145 0.00000 0.00000 0.00000 29.72728 X64 -19.38103 -0.00242 0.00000 0.00000 0.00000 -19.38103 Y64 -2.02768 -0.00757 0.00000 0.00000 0.00000 -2.02768 Z64 30.08444 0.01144 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02445 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01493 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01382 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07224 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02311 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00292 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01363 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01265 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01031 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00032 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00735 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00345 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01752 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01722 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01343 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00721 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00468 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 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0.00007 0.00001 0.00008 -2.75776 D69 -0.03880 0.00085 -0.00017 0.00002 -0.00015 -0.03895 D70 -3.14057 -0.00015 -0.00017 0.00002 -0.00015 -3.14072 D71 0.04812 -0.00008 0.00018 -0.00018 0.00000 0.04811 D72 3.14067 0.00013 0.00018 -0.00018 0.00000 3.14067 D73 3.13136 -0.00057 0.00030 -0.00031 -0.00001 3.13135 D74 -0.01121 0.00015 0.00046 -0.00033 0.00014 -0.01107 D75 -3.14146 0.00054 0.00016 -0.00002 0.00014 -3.14132 D76 -3.13196 0.00011 -0.00030 0.00031 0.00001 -3.13195 D77 -0.17918 -0.00059 -0.00030 0.00031 0.00001 -0.17917 D78 -3.13996 -0.00015 -0.00017 0.00017 0.00000 -3.13996 D79 0.16286 0.00023 -0.00017 0.00017 0.00000 0.16287 D80 -0.50184 0.00054 0.00040 0.00119 0.00159 -0.50025 D81 2.43434 -0.00108 0.00040 0.00119 0.00159 2.43593 D82 -0.00359 0.00225 0.00097 -0.00164 -0.00067 -0.00426 D83 3.07405 0.00131 0.00097 -0.00164 -0.00067 3.07338 D84 -1.01464 -0.00124 0.00571 0.00813 0.01384 -1.00080 D85 1.07425 -0.00124 0.00575 0.00810 0.01384 1.08809 D86 -3.11170 -0.00123 0.00565 0.00831 0.01396 -3.09774 D87 2.15246 0.00124 0.00475 0.00975 0.01450 2.16696 D88 -2.04184 0.00124 0.00478 0.00972 0.01450 -2.02734 D89 0.05540 0.00124 0.00468 0.00993 0.01462 0.07001 D90 -1.06600 0.00088 -0.01123 0.00091 -0.01032 -1.07632 D91 2.08502 -0.00088 -0.01123 0.00091 -0.01032 2.07470 D92 3.07879 0.00088 -0.01014 0.00091 -0.00923 3.06955 D93 -0.05337 -0.00087 -0.01014 0.00091 -0.00923 -0.06261 D94 0.95730 0.00088 -0.01125 0.00094 -0.01031 0.94699 D95 -2.17486 -0.00087 -0.01125 0.00094 -0.01031 -2.18517 D96 0.04211 -0.00033 0.00056 0.00001 0.00057 0.04268 D97 -3.08979 -0.00235 0.00056 0.00001 0.00057 -3.08922 D98 -0.04303 -0.00272 0.00000 -0.00004 -0.00004 -0.04307 D99 3.04456 -0.00033 -0.00054 -0.00005 -0.00059 3.04397 D100 -1.15682 -0.00058 -0.00055 -0.00001 -0.00056 -1.15737 D101 0.95196 -0.00260 -0.00055 -0.00001 -0.00056 0.95140 D102 0.94506 -0.00527 0.00000 -0.00004 -0.00004 0.94502 D103 2.98177 -0.00454 -0.00001 -0.00004 -0.00005 2.98172 D104 2.97645 -0.00087 0.00000 -0.00005 -0.00006 2.97639 D105 -1.27003 -0.00014 -0.00002 -0.00005 -0.00007 -1.27010 D106 0.85471 0.00014 -0.00001 -0.00001 -0.00002 0.85469 D107 -1.19183 0.00234 0.00000 -0.00004 -0.00004 -1.19186 D108 0.84488 0.00308 -0.00001 -0.00004 -0.00005 0.84483 D109 -3.09642 -0.00040 0.00000 0.00005 0.00006 -3.09636 D110 0.00799 0.00455 0.00000 0.00005 0.00006 0.00805 D111 0.69317 -0.00114 0.00001 0.00004 0.00006 0.69323 D112 -2.38869 -0.00156 0.00001 0.00004 0.00006 -2.38863 D113 -1.32094 -0.00199 0.00003 0.00004 0.00007 -1.32088 D114 1.88038 -0.00242 0.00003 0.00004 0.00007 1.88045 D115 0.01706 0.00054 0.00085 -0.00013 0.00072 0.01778 D116 -3.06971 0.00048 0.00085 -0.00013 0.00072 -3.06900 D117 -3.06979 0.00191 0.00159 -0.00054 0.00105 -3.06874 D118 0.31374 -0.00328 0.00159 -0.00054 0.00105 0.31479 D119 2.38094 0.00893 -0.00009 -0.00021 -0.00030 2.38064 D120 -1.11678 0.01900 -0.00009 -0.00021 -0.00030 -1.11709 D121 -3.06647 -0.00016 0.00006 -0.00102 -0.00095 -3.06743 D122 0.00548 -0.00044 -0.00149 -0.00049 -0.00199 0.00349 D123 3.06802 0.00022 -0.00156 0.00052 -0.00103 3.06699 D124 3.07758 0.00021 -0.00077 0.00012 -0.00065 3.07694 D125 3.06986 -0.00164 -0.00006 0.00100 0.00094 3.07080 D126 -0.14149 0.00087 -0.00083 0.00112 0.00029 -0.14120 D127 0.02390 -0.00207 -0.00262 0.00233 -0.00030 0.02360 D128 3.12701 0.00330 -0.00262 0.00233 -0.00030 3.12671 D129 0.91245 -0.00034 -0.00721 -0.00934 -0.01654 0.89591 D130 3.00169 -0.00035 -0.00717 -0.00961 -0.01678 2.98490 D131 -1.18368 -0.00035 -0.00731 -0.00930 -0.01661 -1.20029 D132 -2.29229 0.00035 -0.00460 -0.01165 -0.01625 -2.30854 D133 -0.20306 0.00034 -0.00457 -0.01192 -0.01649 -0.21954 D134 1.89476 0.00035 -0.00470 -0.01162 -0.01632 1.87844 D135 3.12983 -0.00063 0.00013 0.00008 0.00021 3.13004 D136 -0.01228 0.00105 0.00013 0.00008 0.00021 -0.01207 D137 3.13206 0.00061 -0.00002 -0.00001 -0.00003 3.13203 D138 -3.12993 0.00047 -0.00014 -0.00008 -0.00022 -3.13014 D139 0.00318 0.00000 -0.00016 -0.00009 -0.00025 0.00293 D140 3.12871 0.00212 0.00003 -0.00003 0.00000 3.12871 D141 -3.13247 -0.00195 0.00002 0.00001 0.00003 -3.13243 D142 -0.00454 0.00258 0.00005 -0.00002 0.00003 -0.00450 D143 0.01353 0.00565 -0.00003 0.00003 0.00000 0.01353 D144 -3.12757 -0.00109 -0.00003 0.00003 0.00000 -3.12757 D145 3.14154 0.00204 0.00001 0.00002 0.00003 3.14157 D146 -0.00093 -0.02602 0.00001 0.00002 0.00003 -0.00090 D147 3.13548 0.01118 0.00000 -0.00002 -0.00003 3.13545 D148 -3.14110 -0.01120 -0.00001 -0.00002 -0.00003 -3.14113 D149 -0.00646 -0.01208 -0.00001 -0.00004 -0.00006 -0.00652 D150 3.12845 -0.00063 -0.00003 -0.00004 -0.00007 3.12838 D151 -3.13524 -0.00117 0.00000 0.00002 0.00003 -3.13521 D152 -0.00621 0.00024 -0.00002 -0.00002 -0.00004 -0.00625 D153 0.01311 -0.00002 0.00003 0.00004 0.00007 0.01318 D154 -3.12890 -0.00038 0.00003 0.00004 0.00007 -3.12883 D155 -0.91623 0.01001 -0.00281 -0.00142 -0.00423 -0.92046 D156 1.24101 0.01001 -0.00276 -0.00146 -0.00422 1.23679 D157 -2.95676 0.01000 -0.00254 -0.00149 -0.00404 -2.96079 D158 3.03117 -0.01007 -0.00281 -0.00142 -0.00423 3.02694 D159 -1.09478 -0.01007 -0.00276 -0.00146 -0.00422 -1.09900 D160 0.99065 -0.01007 -0.00254 -0.00149 -0.00404 0.98661 D161 -1.29041 0.00915 0.00171 0.00129 0.00300 -1.28741 D162 0.86120 0.00915 0.00168 0.00129 0.00297 0.86416 D163 2.91012 0.00915 0.00157 0.00123 0.00279 2.91291 D164 1.04767 -0.00912 0.00171 0.00129 0.00300 1.05068 D165 -3.08390 -0.00912 0.00168 0.00129 0.00297 -3.08094 D166 -1.03498 -0.00912 0.00157 0.00123 0.00279 -1.03219 D167 1.64925 0.00196 -0.00112 -0.00341 -0.00453 1.64472 D168 -2.54773 -0.02941 -0.00112 -0.00341 -0.00453 -2.55226 D169 -0.43608 0.02931 -0.00112 -0.00341 -0.00453 -0.44061 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.037457 0.001800 NO RMS Displacement 0.004703 0.001200 NO Predicted change in Energy=-2.305778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.826852 5.994217 -2.833066 2 6 0 1.083849 5.528669 -2.184192 3 1 0 1.554722 5.015988 -1.344628 4 1 0 0.450681 6.318798 -1.762141 5 6 0 0.240816 4.591953 -3.047004 6 8 0 0.255545 4.694204 -4.280119 7 7 0 -0.429544 3.638877 -2.404546 8 1 0 -0.453169 3.646760 -1.386808 9 6 0 -1.277539 2.669454 -3.093428 10 1 0 -1.677787 3.148934 -3.994235 11 6 0 -0.463353 1.440674 -3.515112 12 1 0 -1.088553 0.717382 -4.050695 13 1 0 0.293672 1.779255 -4.230498 14 6 0 0.213733 0.759022 -2.339979 15 7 0 1.434221 1.163165 -1.990700 16 1 0 1.948289 1.903519 -2.451734 17 6 0 1.874851 0.487761 -0.896656 18 1 0 2.812300 0.625216 -0.381964 19 7 0 0.895551 -0.381247 -0.535057 20 6 0 -0.149711 -0.240171 -1.409622 21 1 0 -1.051163 -0.831517 -1.390954 22 6 0 -2.408409 2.259419 -2.157132 23 8 0 -2.467398 2.710916 -1.012017 24 7 0 -3.304125 1.409457 -2.644476 25 1 0 -3.184138 0.979998 -3.551966 26 6 0 -4.447411 0.960410 -1.861124 27 1 0 -4.308201 1.324884 -0.841198 28 1 0 -5.374850 1.408354 -2.245322 29 6 0 -4.563973 -0.556956 -1.904289 30 8 0 -3.905832 -1.217726 -2.706292 31 7 0 -5.418957 -1.085583 -1.035579 32 1 0 -6.034811 -0.505346 -0.470823 33 6 0 -5.756587 -2.507890 -0.970375 34 1 0 -5.441897 -2.976482 -1.906085 35 6 0 -5.140960 -3.197697 0.251226 36 1 0 -5.540799 -2.714117 1.148527 37 1 0 -5.467819 -4.244630 0.286049 38 6 0 -3.633766 -3.135907 0.251921 39 7 0 -2.945361 -4.181475 -0.206114 40 1 0 -3.348839 -5.049940 -0.534980 41 6 0 -1.612488 -3.923634 -0.173800 42 1 0 -0.830809 -4.600859 -0.478834 43 7 0 -1.451363 -2.673130 0.322729 44 6 0 -2.684064 -2.157002 0.595156 45 1 0 -2.833047 -1.169591 0.999979 46 6 0 -7.271505 -2.417197 -0.808924 47 8 0 -7.756111 -1.569712 -0.056355 48 7 0 -8.022505 -3.220269 -1.551223 49 1 0 -7.595079 -3.864255 -2.201603 50 6 0 -9.476142 -3.160589 -1.461792 51 1 0 -9.801434 -3.336469 -0.433168 52 1 0 -9.838688 -2.176347 -1.772159 53 1 0 -9.901164 -3.925699 -2.113287 54 1 0 -5.002574 2.659759 2.185276 55 6 0 -4.361985 3.462897 1.805278 56 1 0 -4.268223 3.380191 0.719445 57 1 0 -4.851855 4.407812 2.057208 58 6 0 -3.022811 3.408239 2.531983 59 8 0 -2.967137 3.565922 3.756503 60 7 0 -1.947896 3.196852 1.779515 61 1 0 -2.035790 3.117753 0.769778 62 6 0 -0.607680 3.138730 2.346476 63 1 0 -0.733607 3.343033 3.412910 64 6 0 0.012076 1.754531 2.143415 65 1 0 -0.024884 1.498343 1.082404 66 1 0 1.074097 1.757353 2.422504 67 6 0 -0.686807 0.679501 2.938974 68 7 0 -0.508718 -0.586904 2.575583 69 6 0 -1.251545 -1.419102 3.356092 70 1 0 -1.260396 -2.496532 3.334276 71 7 0 -1.921049 -0.651569 4.241080 72 1 0 -2.511084 -0.978697 4.994727 73 6 0 -1.593629 0.655372 4.017422 74 1 0 -2.049890 1.468116 4.565032 75 6 0 0.300935 4.168798 1.711303 76 8 0 0.529634 4.136599 0.491935 77 7 0 0.781923 5.104900 2.524025 78 1 0 0.543976 5.076292 3.505130 79 6 0 1.705743 6.127303 2.053607 80 1 0 1.301485 6.612245 1.161855 81 1 0 1.838827 6.872121 2.839968 82 1 0 2.679455 5.693521 1.802041 83 30 0 0.138800 -1.709010 0.925319 84 6 0 4.044600 -2.121617 0.365797 85 6 0 3.533340 -2.708726 -0.808528 86 6 0 4.334329 -2.728864 -1.946246 87 6 0 5.620511 -2.174327 -1.918580 88 6 0 6.198530 -1.569248 -0.778333 89 6 0 7.513924 -0.996831 -0.730844 90 6 0 7.962839 -0.426003 0.474977 91 6 0 7.162599 -0.400280 1.629256 92 6 0 5.875024 -0.964680 1.571828 93 6 0 5.370067 -1.552388 0.388906 94 7 0 8.391712 -1.018883 -1.983341 95 6 0 8.768536 -2.149359 -2.205729 96 6 0 7.892054 -0.184738 -2.895829 97 16 0 3.095583 -2.073659 1.790852 98 8 0 2.886898 -0.648440 2.192285 99 8 0 3.805895 -2.818449 2.877264 100 7 0 1.772184 -2.717962 1.526851 101 1 0 1.778671 -3.697839 1.790622 102 1 0 6.970512 -0.506736 -3.426228 103 1 0 7.677720 0.802127 -2.470643 104 1 0 8.630823 -0.012984 -3.699927 105 1 0 9.254332 -2.639930 -1.345167 106 1 0 8.033782 -2.921978 -2.572445 107 1 0 9.554598 -2.181886 -2.995019 108 1 0 5.273810 -0.950217 2.468667 109 1 0 7.529685 0.039459 2.550138 110 1 0 8.962643 0.001178 0.486115 111 1 0 6.187120 -2.238009 -2.835008 112 1 0 3.976489 -3.180958 -2.866568 113 1 0 2.540287 -3.140023 -0.802149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480282 0.0253559 0.0225013 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.4852088841 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21868107 A.U. after 8 cycles Convg = 0.2982D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006595 0.000017019 0.000000539 2 6 -0.001655249 -0.003600861 -0.002526235 3 1 -0.000019845 0.000003038 -0.000015633 4 1 -0.000018758 0.000005570 -0.000069694 5 6 -0.012260280 0.037254863 -0.027697656 6 8 0.002354150 -0.007834284 0.006793696 7 7 0.015398957 -0.029212348 0.017808025 8 1 0.000009055 -0.000006256 -0.000003102 9 6 -0.010754766 0.007480146 0.003354348 10 1 0.000000463 -0.000007788 -0.000002523 11 6 0.016016588 0.001188296 0.005701565 12 1 -0.000007238 -0.000004502 0.000007399 13 1 -0.000009198 0.000002981 0.000008609 14 6 0.009794989 -0.045223139 -0.016075064 15 7 -0.000641959 0.036662220 0.026996588 16 1 -0.000005506 -0.000000218 0.000002557 17 6 0.010344804 -0.034931299 0.005171516 18 1 -0.000031269 -0.000006027 0.000004481 19 7 -0.000175222 0.001654754 0.006129358 20 6 -0.021321911 0.031057137 -0.036294998 21 1 0.000038662 0.000010536 -0.000023759 22 6 -0.016274107 0.016874443 0.005675401 23 8 -0.001696429 -0.004564011 0.004152193 24 7 0.010238979 -0.026057594 -0.005480470 25 1 -0.000062312 0.000000464 -0.000039717 26 6 -0.004522127 0.004310053 -0.003409982 27 1 0.000000434 -0.000000369 -0.000007666 28 1 0.000011013 -0.000002200 -0.000005161 29 6 0.003927989 0.020443963 -0.014891531 30 8 0.004177031 0.003006467 -0.000271255 31 7 0.003895809 -0.007532880 0.018875460 32 1 -0.000013319 0.000011769 -0.000010397 33 6 -0.017464903 -0.001531720 -0.009571885 34 1 0.000003610 -0.000008140 0.000000773 35 6 -0.004627231 0.010255788 0.008014726 36 1 -0.000001496 0.000005832 -0.000002169 37 1 0.000000700 0.000003582 -0.000006439 38 6 -0.044792298 -0.012768240 0.004714384 39 7 0.037014348 0.027588552 -0.001037038 40 1 -0.000002987 -0.000001193 -0.000009502 41 6 -0.027173134 0.000536865 0.004203898 42 1 0.000002010 -0.000001795 0.000023408 43 7 0.023320036 0.002063055 -0.002195867 44 6 0.022056820 -0.032982484 -0.008998997 45 1 -0.000002259 -0.000008958 -0.000013997 46 6 -0.007371422 -0.004791378 0.001621353 47 8 0.000714089 0.001049885 0.005864891 48 7 0.014099900 -0.011851919 -0.007118237 49 1 -0.000020477 0.000011072 -0.000023757 50 6 0.000853563 -0.003816557 -0.002147361 51 1 -0.000006198 -0.000013979 0.000003105 52 1 -0.000018846 -0.000016743 0.000010242 53 1 -0.000002610 0.000009851 0.000015026 54 1 -0.000025091 0.000019301 0.000016758 55 6 0.000689764 0.001981358 0.000138443 56 1 -0.000016338 0.000008452 -0.000005194 57 1 -0.000015460 0.000007811 -0.000033049 58 6 -0.020075764 -0.024575248 0.012624388 59 8 0.002877362 -0.001310652 0.001529998 60 7 0.012742288 0.025240081 -0.012370899 61 1 0.000010095 -0.000004517 0.000007281 62 6 0.003001066 -0.006294341 0.007131287 63 1 0.000000748 0.000005234 -0.000000722 64 6 -0.002001235 -0.005352391 0.012116689 65 1 0.000001235 -0.000004432 -0.000003081 66 1 -0.000003245 -0.000005068 -0.000000843 67 6 -0.025256755 -0.019998882 0.011442832 68 7 0.076316106 -0.025642968 -0.003941189 69 6 -0.021668382 0.021577552 -0.006849228 70 1 -0.000004097 -0.000038022 -0.000046800 71 7 0.003853816 0.002470956 0.001495126 72 1 -0.000007018 -0.000017126 -0.000021130 73 6 -0.017378292 0.018772759 -0.012836205 74 1 0.000003261 0.000025970 0.000022207 75 6 0.003784927 -0.009375950 -0.019572475 76 8 0.001218439 0.000587670 0.005261009 77 7 -0.009085295 0.011007532 0.007309975 78 1 0.000051015 0.000057913 0.000035597 79 6 -0.002456538 0.001582999 -0.000026899 80 1 0.000003229 0.000006801 -0.000006278 81 1 0.000018499 -0.000019624 -0.000004080 82 1 0.000002946 0.000031980 -0.000032284 83 30 -0.009043763 0.046651809 0.019501146 84 6 0.020402760 0.021996379 -0.042022647 85 6 -0.014633720 0.006055881 0.025844965 86 6 -0.001172086 0.025619396 -0.002339643 87 6 0.011124231 -0.014630926 -0.015737082 88 6 0.001664467 -0.006390364 -0.001433731 89 6 -0.008288725 0.009409305 0.003451873 90 6 0.013970698 0.007986394 -0.025321503 91 6 0.010944077 -0.028474998 -0.012318187 92 6 -0.010976355 0.026535676 0.013923073 93 6 -0.006493157 -0.003158049 0.011410164 94 7 -0.256251110 -0.061261703 0.110533330 95 6 0.298404121 0.044913402 0.003898393 96 6 -0.047648282 0.006307523 -0.095728446 97 16 -0.052628450 0.069693268 0.104344195 98 8 0.003288571 -0.000616890 -0.025005481 99 8 0.008764776 0.000454995 -0.020616356 100 7 0.028557812 -0.116424981 -0.043010952 101 1 0.000085786 -0.000022275 0.000036320 102 1 -0.000004080 0.000000134 0.000014693 103 1 0.000015530 0.000004106 0.000003192 104 1 0.000010527 -0.000010183 0.000007443 105 1 -0.000018142 -0.000004474 -0.000019558 106 1 0.000056834 -0.000073206 -0.000013127 107 1 -0.000011498 -0.000018542 -0.000020493 108 1 -0.000001364 -0.000005536 0.000003327 109 1 -0.000001391 0.000002455 0.000003248 110 1 -0.000000360 0.000001012 -0.000000487 111 1 -0.000002018 -0.000000670 -0.000000381 112 1 0.000000115 -0.000001459 -0.000003076 113 1 -0.000011139 -0.000013945 0.000031102 ------------------------------------------------------------------- Cartesian Forces: Max 0.298404121 RMS 0.028092876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298515557 RMS 0.022116505 Search for a local minimum. Step number 23 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 Trust test= 1.41D+00 RLast= 7.88D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00024 0.00057 0.00407 0.00868 0.00938 Eigenvalues --- 0.01440 0.01610 0.01672 0.01682 0.01780 Eigenvalues --- 0.01821 0.01826 0.01919 0.01946 0.01988 Eigenvalues --- 0.01999 0.02003 0.02013 0.02037 0.02084 Eigenvalues --- 0.02090 0.02143 0.02167 0.02247 0.02269 Eigenvalues --- 0.02274 0.02425 0.02430 0.02554 0.02777 Eigenvalues --- 0.02944 0.03719 0.04191 0.04659 0.04851 Eigenvalues --- 0.05714 0.05721 0.05857 0.05895 0.05957 Eigenvalues --- 0.06213 0.06718 0.06867 0.06997 0.07079 Eigenvalues --- 0.07453 0.07483 0.07501 0.07549 0.07574 Eigenvalues --- 0.07633 0.07669 0.08173 0.08319 0.08977 Eigenvalues --- 0.09294 0.09342 0.09480 0.09623 0.09709 Eigenvalues --- 0.09719 0.09759 0.10189 0.15341 0.15526 Eigenvalues --- 0.15679 0.15749 0.15827 0.15851 0.15893 Eigenvalues --- 0.15934 0.15945 0.15953 0.15971 0.15973 Eigenvalues --- 0.15975 0.15991 0.15994 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16003 0.16007 Eigenvalues --- 0.16010 0.16062 0.16069 0.16125 0.16564 Eigenvalues --- 0.16890 0.17906 0.26870 0.34592 0.34623 Eigenvalues --- 0.34700 0.34726 0.34746 0.34773 0.34775 Eigenvalues --- 0.34788 0.34793 0.34798 0.34806 0.34811 Eigenvalues --- 0.34819 0.34827 0.34838 0.34840 0.34856 Eigenvalues --- 0.34871 0.34918 0.35005 0.35043 0.35117 Eigenvalues --- 0.35709 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36398 0.38663 0.40208 0.40626 0.45748 Eigenvalues --- 0.45829 0.45895 0.45941 0.45949 0.45979 Eigenvalues --- 0.46010 0.46437 0.53323 0.53363 0.53370 Eigenvalues --- 0.53372 0.53386 0.53400 0.53425 0.53438 Eigenvalues --- 0.53445 0.53606 0.541951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.03452669D-06. Quartic linear search produced a step of 0.64929. Iteration 1 RMS(Cart)= 0.00389625 RMS(Int)= 0.00003394 Iteration 2 RMS(Cart)= 0.00003504 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00051 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00267 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00233 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01740 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03428 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02761 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00435 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00630 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00738 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01649 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02725 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01344 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01065 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00722 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01110 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01540 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00098 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00580 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00763 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03727 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01575 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00431 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02967 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02852 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01376 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00862 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00338 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00693 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00131 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02515 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02122 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03445 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01334 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01546 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00314 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00065 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00201 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00683 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02606 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00500 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00497 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00545 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00288 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02034 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01261 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00405 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00207 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 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0.00328 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02077 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00497 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00435 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01643 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00901 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00549 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00076 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00086 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00101 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00617 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01075 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01187 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00871 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00260 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00444 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01144 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02444 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01492 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01382 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07223 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02310 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00292 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01362 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01263 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01032 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00032 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00736 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00345 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01752 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01721 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01343 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00719 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00467 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01265 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 -0.00007 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00056 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00446 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01141 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.00923 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00453 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00250 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00187 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00068 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00095 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02765 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01160 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02194 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02042 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04034 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01500 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00916 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02627 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02436 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00340 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01134 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01507 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01503 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00145 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00631 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00351 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02667 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00773 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00873 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01534 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00438 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02657 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00869 0.00000 0.00000 0.00000 32.43904 X92 -11.77866 -0.00677 0.00000 0.00000 0.00000 -11.77866 Y92 7.37938 0.02666 0.00000 0.00000 0.00000 7.37938 Z92 32.09322 0.01500 0.00000 0.00000 0.00000 32.09322 X93 -10.41806 -0.00596 0.00000 0.00000 0.00000 -10.41806 Y93 6.47042 -0.00255 0.00000 0.00000 0.00000 6.47042 Z93 29.98051 0.01149 0.00000 0.00000 0.00000 29.98051 X94 -9.03667 -0.23964 0.00000 0.00000 0.00000 -9.03667 Y94 12.78211 -0.05629 0.00000 0.00000 0.00000 12.78211 Z94 26.52042 0.12185 0.00000 0.00000 0.00000 26.52042 X95 -6.75766 0.29852 0.00000 0.00000 0.00000 -6.75766 Y95 12.96352 0.04660 0.00000 0.00000 0.00000 12.96352 Z95 26.66404 0.00025 0.00000 0.00000 0.00000 26.66404 X96 -10.33491 -0.04969 0.00000 0.00000 0.00000 -10.33491 Y96 12.51377 0.00196 0.00000 0.00000 0.00000 12.51377 Z96 24.37747 -0.09391 0.00000 0.00000 0.00000 24.37747 X97 -11.07380 -0.05099 0.00000 0.00000 0.00000 -11.07380 Y97 1.75556 0.07766 0.00000 0.00000 0.00000 1.75556 Z97 31.93070 0.07611 0.00000 0.00000 0.00000 31.93070 X98 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-0.00129 0.00005 -0.00125 0.00225 D123 3.06699 0.00024 -0.00067 0.00049 -0.00019 3.06680 D124 3.07694 0.00021 -0.00042 0.00026 -0.00016 3.07678 D125 3.07080 -0.00165 0.00061 0.00043 0.00104 3.07184 D126 -0.14120 0.00087 0.00019 0.00069 0.00088 -0.14031 D127 0.02360 -0.00205 -0.00019 0.00175 0.00156 0.02516 D128 3.12671 0.00332 -0.00019 0.00175 0.00156 3.12827 D129 0.89591 -0.00034 -0.01074 0.00039 -0.01035 0.88556 D130 2.98490 -0.00035 -0.01090 0.00029 -0.01061 2.97430 D131 -1.20029 -0.00033 -0.01079 0.00042 -0.01037 -1.21067 D132 -2.30854 0.00035 -0.01055 -0.00135 -0.01190 -2.32044 D133 -0.21954 0.00034 -0.01071 -0.00146 -0.01216 -0.23171 D134 1.87844 0.00035 -0.01060 -0.00133 -0.01192 1.86652 D135 3.13004 -0.00062 0.00014 0.00000 0.00013 3.13018 D136 -0.01207 0.00104 0.00014 0.00000 0.00013 -0.01194 D137 3.13203 0.00061 -0.00002 0.00002 0.00000 3.13203 D138 -3.13014 0.00047 -0.00014 0.00000 -0.00014 -3.13028 D139 0.00293 0.00000 -0.00016 0.00002 -0.00014 0.00280 D140 3.12871 0.00212 0.00000 0.00004 0.00004 3.12875 D141 -3.13243 -0.00195 0.00002 -0.00002 0.00000 -3.13244 D142 -0.00450 0.00258 0.00002 0.00002 0.00004 -0.00447 D143 0.01353 0.00565 0.00000 -0.00004 -0.00004 0.01349 D144 -3.12757 -0.00109 0.00000 -0.00004 -0.00004 -3.12761 D145 3.14157 0.00204 0.00002 0.00000 0.00002 3.14159 D146 -0.00090 -0.02602 0.00002 0.00000 0.00002 -0.00088 D147 3.13545 0.01118 -0.00002 -0.00001 -0.00003 3.13542 D148 -3.14113 -0.01120 -0.00002 0.00000 -0.00002 -3.14115 D149 -0.00652 -0.01208 -0.00004 -0.00001 -0.00005 -0.00657 D150 3.12838 -0.00064 -0.00005 -0.00001 -0.00006 3.12833 D151 -3.13521 -0.00117 0.00002 0.00001 0.00003 -3.13519 D152 -0.00625 0.00024 -0.00003 0.00000 -0.00003 -0.00628 D153 0.01318 -0.00002 0.00005 0.00001 0.00006 0.01324 D154 -3.12883 -0.00038 0.00005 0.00001 0.00006 -3.12877 D155 -0.92046 0.01003 -0.00275 -0.00080 -0.00355 -0.92401 D156 1.23679 0.01003 -0.00274 -0.00082 -0.00356 1.23323 D157 -2.96079 0.01002 -0.00262 -0.00081 -0.00343 -2.96423 D158 3.02694 -0.01005 -0.00275 -0.00080 -0.00355 3.02339 D159 -1.09900 -0.01005 -0.00274 -0.00082 -0.00356 -1.10256 D160 0.98661 -0.01006 -0.00262 -0.00081 -0.00343 0.98317 D161 -1.28741 0.00914 0.00195 0.00070 0.00265 -1.28476 D162 0.86416 0.00914 0.00193 0.00067 0.00259 0.86675 D163 2.91291 0.00914 0.00181 0.00066 0.00248 2.91539 D164 1.05068 -0.00912 0.00195 0.00070 0.00265 1.05332 D165 -3.08094 -0.00913 0.00193 0.00067 0.00259 -3.07835 D166 -1.03219 -0.00912 0.00181 0.00066 0.00248 -1.02971 D167 1.64472 0.00200 -0.00294 -0.00119 -0.00413 1.64059 D168 -2.55226 -0.02941 -0.00294 -0.00119 -0.00413 -2.55639 D169 -0.44061 0.02935 -0.00294 -0.00119 -0.00413 -0.44474 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.039001 0.001800 NO RMS Displacement 0.003896 0.001200 NO Predicted change in Energy=-1.609024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.839687 5.978891 -2.829116 2 6 0 1.083848 5.528691 -2.184115 3 1 0 1.538186 5.021782 -1.332256 4 1 0 0.453777 6.331492 -1.781508 5 6 0 0.240815 4.591984 -3.046937 6 8 0 0.255545 4.694247 -4.280051 7 7 0 -0.429545 3.638900 -2.404490 8 1 0 -0.453498 3.646861 -1.386783 9 6 0 -1.277538 2.669484 -3.093383 10 1 0 -1.677807 3.148960 -3.994190 11 6 0 -0.463351 1.440709 -3.515079 12 1 0 -1.088578 0.717429 -4.050656 13 1 0 0.293649 1.779265 -4.230498 14 6 0 0.213734 0.759045 -2.339954 15 7 0 1.434222 1.163184 -1.990670 16 1 0 1.948132 1.903795 -2.451477 17 6 0 1.874853 0.487769 -0.896632 18 1 0 2.812193 0.625415 -0.381797 19 7 0 0.895552 -0.381243 -0.535044 20 6 0 -0.149709 -0.240158 -1.409608 21 1 0 -1.050997 -0.831765 -1.391132 22 6 0 -2.408409 2.259438 -2.157092 23 8 0 -2.467398 2.710923 -1.011972 24 7 0 -3.304123 1.409481 -2.644445 25 1 0 -3.183911 0.979696 -3.551754 26 6 0 -4.447410 0.960425 -1.861099 27 1 0 -4.308149 1.324859 -0.841155 28 1 0 -5.374836 1.408452 -2.245231 29 6 0 -4.563971 -0.556941 -1.904280 30 8 0 -3.905829 -1.217701 -2.706290 31 7 0 -5.418955 -1.085578 -1.035577 32 1 0 -6.035286 -0.505272 -0.471382 33 6 0 -5.756584 -2.507886 -0.970388 34 1 0 -5.441961 -2.976494 -1.906121 35 6 0 -5.140957 -3.197705 0.251206 36 1 0 -5.540782 -2.714072 1.148485 37 1 0 -5.467836 -4.244628 0.286051 38 6 0 -3.633763 -3.135914 0.251902 39 7 0 -2.945357 -4.181477 -0.206144 40 1 0 -3.348844 -5.049947 -0.534987 41 6 0 -1.612485 -3.923635 -0.173826 42 1 0 -0.830832 -4.600959 -0.478705 43 7 0 -1.451360 -2.673137 0.322716 44 6 0 -2.684062 -2.157012 0.595148 45 1 0 -2.833004 -1.169559 0.999881 46 6 0 -7.271502 -2.417195 -0.808937 47 8 0 -7.756109 -1.569718 -0.056359 48 7 0 -8.022501 -3.220260 -1.551245 49 1 0 -7.595060 -3.863515 -2.202333 50 6 0 -9.476138 -3.160582 -1.461814 51 1 0 -9.800397 -3.327229 -0.431395 52 1 0 -9.840030 -2.179559 -1.780952 53 1 0 -9.900924 -3.931986 -2.105983 54 1 0 -5.000678 2.656254 2.181315 55 6 0 -4.361987 3.462872 1.805331 56 1 0 -4.267842 3.385001 0.719170 57 1 0 -4.854257 4.405285 2.061672 58 6 0 -3.022814 3.408207 2.532035 59 8 0 -2.967141 3.565877 3.756557 60 7 0 -1.947898 3.196829 1.779566 61 1 0 -2.035808 3.117919 0.769823 62 6 0 -0.607682 3.138701 2.346527 63 1 0 -0.733649 3.343052 3.412949 64 6 0 0.012075 1.754506 2.143451 65 1 0 -0.024945 1.498330 1.082433 66 1 0 1.074105 1.757297 2.422484 67 6 0 -0.686808 0.679466 2.938998 68 7 0 -0.508718 -0.586935 2.575593 69 6 0 -1.251544 -1.419141 3.356093 70 1 0 -1.260236 -2.496576 3.334329 71 7 0 -1.921050 -0.651619 4.241089 72 1 0 -2.511778 -0.978665 4.994222 73 6 0 -1.593630 0.655325 4.017445 74 1 0 -2.050009 1.468064 4.564974 75 6 0 0.300932 4.168777 1.711365 76 8 0 0.529632 4.136591 0.491997 77 7 0 0.781919 5.104871 2.524098 78 1 0 0.545049 5.075433 3.505442 79 6 0 1.705739 6.127280 2.053691 80 1 0 1.305762 6.604508 1.155971 81 1 0 1.830399 6.877799 2.836004 82 1 0 2.683019 5.695771 1.811864 83 30 0 0.138802 -1.709023 0.925318 84 6 0 4.044602 -2.121621 0.365793 85 6 0 3.533343 -2.708717 -0.808538 86 6 0 4.334333 -2.728843 -1.946256 87 6 0 5.620514 -2.174305 -1.918583 88 6 0 6.198533 -1.569239 -0.778329 89 6 0 7.513926 -0.996820 -0.730834 90 6 0 7.962840 -0.426006 0.474994 91 6 0 7.162599 -0.400296 1.629272 92 6 0 5.875025 -0.964696 1.571837 93 6 0 5.370069 -1.552391 0.388909 94 7 0 8.391715 -1.018858 -1.983331 95 6 0 8.768539 -2.149332 -2.205730 96 6 0 7.892056 -0.184704 -2.895810 97 16 0 3.095584 -2.073679 1.790848 98 8 0 2.886898 -0.648465 2.192297 99 8 0 3.805896 -2.818480 2.877252 100 7 0 1.772186 -2.717980 1.526840 101 1 0 1.779837 -3.698832 1.787006 102 1 0 6.969043 -0.505324 -3.424520 103 1 0 7.680161 0.802977 -2.471186 104 1 0 8.629968 -0.015039 -3.701128 105 1 0 9.257559 -2.638729 -1.346163 106 1 0 8.033232 -2.923126 -2.569205 107 1 0 9.552076 -2.181959 -2.997519 108 1 0 5.273838 -0.950293 2.468681 109 1 0 7.529683 0.039403 2.550158 110 1 0 8.962626 0.001187 0.486124 111 1 0 6.187065 -2.237966 -2.835030 112 1 0 3.976498 -3.180920 -2.866571 113 1 0 2.540248 -3.139897 -0.802185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480281 0.0253559 0.0225012 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.4831364109 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21868352 A.U. after 8 cycles Convg = 0.2620D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001259 0.000026958 0.000006249 2 6 -0.001726510 -0.003579799 -0.002664509 3 1 -0.000007747 0.000015512 -0.000021398 4 1 -0.000006213 0.000010319 -0.000072279 5 6 -0.012204019 0.037288981 -0.027646536 6 8 0.002326505 -0.007842053 0.006791733 7 7 0.015407274 -0.029233872 0.017797249 8 1 0.000013131 0.000004260 0.000000108 9 6 -0.010763404 0.007461325 0.003336772 10 1 0.000001963 -0.000006028 -0.000000988 11 6 0.016015351 0.001186967 0.005701800 12 1 -0.000008259 -0.000003213 0.000008578 13 1 -0.000011126 0.000006013 0.000010219 14 6 0.009794711 -0.045217643 -0.016074997 15 7 -0.000654257 0.036658058 0.026998490 16 1 -0.000002244 0.000001475 0.000002046 17 6 0.010327566 -0.034935909 0.005172916 18 1 -0.000024155 -0.000003736 0.000002982 19 7 -0.000173482 0.001657607 0.006127120 20 6 -0.021302157 0.031058763 -0.036299303 21 1 0.000026521 0.000007261 -0.000021928 22 6 -0.016263317 0.016880020 0.005675261 23 8 -0.001708704 -0.004567168 0.004154948 24 7 0.010245721 -0.026059599 -0.005481672 25 1 -0.000067978 -0.000001701 -0.000044830 26 6 -0.004531016 0.004317247 -0.003393373 27 1 -0.000000230 -0.000000333 -0.000010929 28 1 0.000016527 -0.000004543 -0.000007299 29 6 0.003928431 0.020439043 -0.014910642 30 8 0.004179178 0.003015804 -0.000262618 31 7 0.003874106 -0.007546684 0.018866917 32 1 -0.000001343 0.000026670 0.000010572 33 6 -0.017456097 -0.001542207 -0.009576198 34 1 0.000003050 -0.000003803 0.000006264 35 6 -0.004634649 0.010258493 0.008012985 36 1 0.000000836 0.000005048 -0.000001003 37 1 0.000001963 0.000003310 -0.000007149 38 6 -0.044792838 -0.012768716 0.004712949 39 7 0.037011682 0.027585968 -0.001034075 40 1 -0.000002084 -0.000000694 -0.000009435 41 6 -0.027171165 0.000529110 0.004210511 42 1 -0.000000408 0.000002105 0.000017940 43 7 0.023326084 0.002064385 -0.002197072 44 6 0.022055975 -0.032974545 -0.009004204 45 1 -0.000002350 -0.000014389 -0.000011760 46 6 -0.007387532 -0.004785125 0.001594745 47 8 0.000712829 0.001051377 0.005874198 48 7 0.014090334 -0.011857326 -0.007088310 49 1 -0.000015736 0.000005332 -0.000030583 50 6 0.000848214 -0.003822031 -0.002161804 51 1 0.000004259 -0.000010571 0.000004655 52 1 -0.000007922 0.000001655 0.000015050 53 1 0.000002340 -0.000003144 0.000011610 54 1 -0.000040773 0.000030073 0.000025738 55 6 0.000752162 0.001954069 0.000150599 56 1 -0.000030759 0.000014087 -0.000008797 57 1 -0.000026826 0.000010056 -0.000049945 58 6 -0.020122462 -0.024563876 0.012619754 59 8 0.002897047 -0.001313505 0.001533074 60 7 0.012742514 0.025243180 -0.012369785 61 1 0.000018438 -0.000003872 -0.000000129 62 6 0.003003842 -0.006303802 0.007114987 63 1 0.000002141 0.000009964 0.000000295 64 6 -0.001996652 -0.005354013 0.012111558 65 1 0.000000627 -0.000003648 0.000000056 66 1 -0.000003255 -0.000001644 0.000001580 67 6 -0.025254780 -0.019997455 0.011447450 68 7 0.076314384 -0.025627867 -0.003931829 69 6 -0.021662710 0.021572257 -0.006853604 70 1 -0.000007068 -0.000043079 -0.000048452 71 7 0.003848652 0.002465291 0.001474428 72 1 -0.000000173 -0.000001697 -0.000001055 73 6 -0.017381487 0.018759116 -0.012845641 74 1 0.000004954 0.000029548 0.000023048 75 6 0.003772927 -0.009351977 -0.019495929 76 8 0.001270427 0.000505336 0.005311359 77 7 -0.009062587 0.011020710 0.007268902 78 1 0.000042778 0.000056216 0.000038528 79 6 -0.002473694 0.001598790 0.000005035 80 1 -0.000008848 0.000004065 -0.000005452 81 1 0.000001265 -0.000008569 -0.000006848 82 1 0.000009348 -0.000000873 -0.000022045 83 30 -0.009043996 0.046646742 0.019507252 84 6 0.020406481 0.022018132 -0.042012522 85 6 -0.014645526 0.006065868 0.025845945 86 6 -0.001173640 0.025618667 -0.002330364 87 6 0.011122875 -0.014645000 -0.015734384 88 6 0.001668525 -0.006385928 -0.001440701 89 6 -0.008294949 0.009448859 0.003472205 90 6 0.013971906 0.007971623 -0.025322744 91 6 0.010946946 -0.028476702 -0.012323853 92 6 -0.010969785 0.026542347 0.013918830 93 6 -0.006483953 -0.003151462 0.011402442 94 7 -0.256197300 -0.061250616 0.110445634 95 6 0.298472055 0.044871455 0.003946018 96 6 -0.047693383 0.006263887 -0.095739966 97 16 -0.052617920 0.069700136 0.104368825 98 8 0.003309051 -0.000666446 -0.025007385 99 8 0.008761958 0.000476789 -0.020637342 100 7 0.028543952 -0.116398239 -0.043032317 101 1 0.000060609 -0.000053629 0.000056200 102 1 -0.000002688 0.000022755 0.000026225 103 1 0.000018486 -0.000002263 0.000003842 104 1 0.000002031 -0.000016260 0.000016983 105 1 -0.000025976 -0.000025417 -0.000040699 106 1 0.000000316 -0.000009554 -0.000006121 107 1 -0.000022510 -0.000033341 0.000014108 108 1 -0.000005262 -0.000011273 0.000008665 109 1 -0.000006989 0.000005859 0.000010717 110 1 -0.000000826 0.000009123 0.000002569 111 1 0.000002386 0.000006716 -0.000007449 112 1 0.000004401 -0.000004611 -0.000011830 113 1 -0.000005577 -0.000019331 0.000024364 ------------------------------------------------------------------- Cartesian Forces: Max 0.298472055 RMS 0.028092431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298508617 RMS 0.022114885 Search for a local minimum. Step number 24 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 Trust test= 1.52D+00 RLast= 6.64D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00026 0.00040 0.00329 0.00937 0.00948 Eigenvalues --- 0.01359 0.01610 0.01678 0.01713 0.01780 Eigenvalues --- 0.01820 0.01826 0.01910 0.01944 0.01956 Eigenvalues --- 0.01988 0.02003 0.02013 0.02039 0.02085 Eigenvalues --- 0.02090 0.02137 0.02155 0.02238 0.02270 Eigenvalues --- 0.02334 0.02421 0.02432 0.02530 0.02757 Eigenvalues --- 0.02783 0.03765 0.04190 0.04658 0.04851 Eigenvalues --- 0.05715 0.05721 0.05857 0.05895 0.05956 Eigenvalues --- 0.06213 0.06689 0.06897 0.07006 0.07075 Eigenvalues --- 0.07449 0.07482 0.07548 0.07563 0.07590 Eigenvalues --- 0.07631 0.07651 0.08175 0.08318 0.08974 Eigenvalues --- 0.09292 0.09342 0.09480 0.09622 0.09709 Eigenvalues --- 0.09719 0.09760 0.10191 0.15406 0.15523 Eigenvalues --- 0.15679 0.15742 0.15822 0.15850 0.15894 Eigenvalues --- 0.15926 0.15944 0.15954 0.15970 0.15972 Eigenvalues --- 0.15975 0.15991 0.15994 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16005 Eigenvalues --- 0.16009 0.16066 0.16122 0.16176 0.16442 Eigenvalues --- 0.16890 0.18003 0.26875 0.34615 0.34651 Eigenvalues --- 0.34700 0.34726 0.34751 0.34773 0.34785 Eigenvalues --- 0.34788 0.34794 0.34802 0.34807 0.34811 Eigenvalues --- 0.34822 0.34834 0.34838 0.34844 0.34858 Eigenvalues --- 0.34878 0.34925 0.35006 0.35042 0.35118 Eigenvalues --- 0.35709 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36398 0.38429 0.40224 0.41116 0.45748 Eigenvalues --- 0.45835 0.45895 0.45944 0.45949 0.45977 Eigenvalues --- 0.46011 0.46437 0.53301 0.53328 0.53369 Eigenvalues --- 0.53371 0.53378 0.53388 0.53412 0.53428 Eigenvalues --- 0.53438 0.53448 0.545881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38077039D-06. Quartic linear search produced a step of 1.01972. Iteration 1 RMS(Cart)= 0.00493138 RMS(Int)= 0.00007343 Iteration 2 RMS(Cart)= 0.00007584 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00053 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00261 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00247 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01739 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03427 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02757 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00433 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00630 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00738 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01651 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02725 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01344 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01065 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00721 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01109 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01539 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00098 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00580 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00763 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03726 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01575 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00431 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02967 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02852 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01376 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00861 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00338 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00692 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00130 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02515 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02122 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 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3.12875 0.00212 0.00004 0.00000 0.00003 3.12878 D141 -3.13244 -0.00195 0.00000 -0.00001 -0.00001 -3.13244 D142 -0.00447 0.00257 0.00004 -0.00001 0.00003 -0.00444 D143 0.01349 0.00565 -0.00004 0.00000 -0.00003 0.01346 D144 -3.12761 -0.00109 -0.00004 0.00000 -0.00003 -3.12764 D145 3.14159 0.00204 0.00002 -0.00001 0.00001 -3.14158 D146 -0.00088 -0.02602 0.00002 -0.00001 0.00001 -0.00086 D147 3.13542 0.01118 -0.00003 0.00000 -0.00003 3.13539 D148 -3.14115 -0.01120 -0.00002 0.00001 -0.00002 -3.14117 D149 -0.00657 -0.01208 -0.00005 0.00000 -0.00005 -0.00661 D150 3.12833 -0.00064 -0.00006 0.00000 -0.00006 3.12827 D151 -3.13519 -0.00117 0.00003 0.00000 0.00003 -3.13515 D152 -0.00628 0.00024 -0.00003 0.00000 -0.00003 -0.00631 D153 0.01324 -0.00003 0.00006 0.00000 0.00006 0.01330 D154 -3.12877 -0.00038 0.00006 0.00000 0.00006 -3.12871 D155 -0.92401 0.01005 -0.00362 -0.00053 -0.00415 -0.92816 D156 1.23323 0.01005 -0.00363 -0.00058 -0.00421 1.22902 D157 -2.96423 0.01004 -0.00350 -0.00058 -0.00408 -2.96831 D158 3.02339 -0.01004 -0.00362 -0.00053 -0.00415 3.01924 D159 -1.10256 -0.01004 -0.00363 -0.00058 -0.00421 -1.10677 D160 0.98317 -0.01005 -0.00350 -0.00058 -0.00408 0.97909 D161 -1.28476 0.00913 0.00270 0.00045 0.00314 -1.28162 D162 0.86675 0.00913 0.00264 0.00043 0.00307 0.86982 D163 2.91539 0.00913 0.00253 0.00041 0.00294 2.91833 D164 1.05332 -0.00913 0.00270 0.00045 0.00314 1.05647 D165 -3.07835 -0.00913 0.00264 0.00043 0.00307 -3.07528 D166 -1.02971 -0.00913 0.00253 0.00041 0.00294 -1.02677 D167 1.64059 0.00204 -0.00421 0.00007 -0.00414 1.63646 D168 -2.55639 -0.02940 -0.00421 0.00007 -0.00414 -2.56052 D169 -0.44474 0.02939 -0.00421 0.00007 -0.00414 -0.44888 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.058623 0.001800 NO RMS Displacement 0.004932 0.001200 NO Predicted change in Energy=-2.066857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.858694 5.955534 -2.822519 2 6 0 1.083849 5.528733 -2.183972 3 1 0 1.513252 5.031110 -1.314229 4 1 0 0.459335 6.350093 -1.810856 5 6 0 0.240816 4.592045 -3.046815 6 8 0 0.255545 4.694336 -4.279927 7 7 0 -0.429544 3.638947 -2.404388 8 1 0 -0.453809 3.646902 -1.386725 9 6 0 -1.277538 2.669546 -3.093302 10 1 0 -1.677822 3.149030 -3.994108 11 6 0 -0.463351 1.440780 -3.515026 12 1 0 -1.088626 0.717529 -4.050583 13 1 0 0.293631 1.779343 -4.230453 14 6 0 0.213734 0.759090 -2.339916 15 7 0 1.434222 1.163222 -1.990623 16 1 0 1.947915 1.904197 -2.451099 17 6 0 1.874852 0.487782 -0.896600 18 1 0 2.812004 0.625763 -0.381513 19 7 0 0.895552 -0.381238 -0.535031 20 6 0 -0.149710 -0.240133 -1.409592 21 1 0 -1.050726 -0.832172 -1.391490 22 6 0 -2.408408 2.259480 -2.157020 23 8 0 -2.467398 2.710940 -1.011890 24 7 0 -3.304124 1.409534 -2.644392 25 1 0 -3.184034 0.980039 -3.551850 26 6 0 -4.447410 0.960461 -1.861056 27 1 0 -4.308097 1.324870 -0.841105 28 1 0 -5.374830 1.408547 -2.245136 29 6 0 -4.563971 -0.556904 -1.904270 30 8 0 -3.905830 -1.217647 -2.706295 31 7 0 -5.418956 -1.085560 -1.035579 32 1 0 -6.035687 -0.505167 -0.471885 33 6 0 -5.756585 -2.507868 -0.970421 34 1 0 -5.442025 -2.976486 -1.906179 35 6 0 -5.140958 -3.197715 0.251158 36 1 0 -5.540765 -2.714043 1.148422 37 1 0 -5.467853 -4.244628 0.285995 38 6 0 -3.633764 -3.135925 0.251855 39 7 0 -2.945359 -4.181478 -0.206214 40 1 0 -3.348863 -5.049924 -0.535097 41 6 0 -1.612486 -3.923637 -0.173891 42 1 0 -0.830846 -4.601097 -0.478493 43 7 0 -1.451361 -2.673150 0.322679 44 6 0 -2.684063 -2.157031 0.595123 45 1 0 -2.833001 -1.169514 0.999700 46 6 0 -7.271503 -2.417181 -0.808968 47 8 0 -7.756109 -1.569721 -0.056371 48 7 0 -8.022502 -3.220230 -1.551294 49 1 0 -7.595044 -3.862682 -2.203154 50 6 0 -9.476139 -3.160553 -1.461861 51 1 0 -9.799809 -3.322026 -0.430467 52 1 0 -9.840897 -2.181376 -1.785841 53 1 0 -9.900756 -3.935479 -2.101875 54 1 0 -4.999289 2.653686 2.178469 55 6 0 -4.361986 3.462828 1.805429 56 1 0 -4.267565 3.388480 0.719042 57 1 0 -4.855986 4.403408 2.064972 58 6 0 -3.022813 3.408146 2.532132 59 8 0 -2.967139 3.565790 3.756657 60 7 0 -1.947898 3.196784 1.779658 61 1 0 -2.035850 3.117882 0.769925 62 6 0 -0.607681 3.138644 2.346617 63 1 0 -0.733689 3.343060 3.413023 64 6 0 0.012076 1.754452 2.143512 65 1 0 -0.025019 1.498288 1.082485 66 1 0 1.074117 1.757209 2.422477 67 6 0 -0.686808 0.679396 2.939035 68 7 0 -0.508718 -0.586997 2.575602 69 6 0 -1.251545 -1.419221 3.356083 70 1 0 -1.260384 -2.496651 3.334108 71 7 0 -1.921050 -0.651718 4.241096 72 1 0 -2.512594 -0.978673 4.993622 73 6 0 -1.593630 0.655231 4.017481 74 1 0 -2.049940 1.467947 4.565102 75 6 0 0.300933 4.168734 1.711479 76 8 0 0.529633 4.136574 0.492109 77 7 0 0.781921 5.104809 2.524232 78 1 0 0.546945 5.073940 3.505989 79 6 0 1.705741 6.127228 2.053847 80 1 0 1.307594 6.600933 1.153503 81 1 0 1.826472 6.880270 2.834330 82 1 0 2.684710 5.697004 1.816283 83 30 0 0.138801 -1.709049 0.925302 84 6 0 4.044601 -2.121636 0.365767 85 6 0 3.533342 -2.708706 -0.808577 86 6 0 4.334331 -2.728807 -1.946295 87 6 0 5.620513 -2.174271 -1.918610 88 6 0 6.198532 -1.569229 -0.778343 89 6 0 7.513926 -0.996813 -0.730835 90 6 0 7.962840 -0.426025 0.475005 91 6 0 7.162599 -0.400340 1.629284 92 6 0 5.875025 -0.964739 1.571837 93 6 0 5.370068 -1.552407 0.388896 94 7 0 8.391714 -1.018823 -1.983333 95 6 0 8.768538 -2.149292 -2.205757 96 6 0 7.892056 -0.184649 -2.895793 97 16 0 3.095583 -2.073725 1.790824 98 8 0 2.886898 -0.648520 2.192304 99 8 0 3.805895 -2.818551 2.877211 100 7 0 1.772185 -2.718020 1.526801 101 1 0 1.781020 -3.699877 1.783355 102 1 0 6.967314 -0.503613 -3.422491 103 1 0 7.683057 0.803980 -2.471821 104 1 0 8.628947 -0.017465 -3.702538 105 1 0 9.261318 -2.637322 -1.347395 106 1 0 8.032552 -2.924428 -2.565402 107 1 0 9.549046 -2.182047 -3.000489 108 1 0 5.273859 -0.950406 2.468689 109 1 0 7.529687 0.039307 2.550183 110 1 0 8.962615 0.001175 0.486132 111 1 0 6.187000 -2.237910 -2.835085 112 1 0 3.976499 -3.180853 -2.866616 113 1 0 2.540203 -3.139783 -0.802164 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480278 0.0253559 0.0225012 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.4747878051 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21868655 A.U. after 8 cycles Convg = 0.3192D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000009086 0.000038547 0.000013094 2 6 -0.001820551 -0.003534727 -0.002879718 3 1 0.000009964 0.000031876 -0.000028694 4 1 0.000009594 0.000015880 -0.000074481 5 6 -0.012133118 0.037331798 -0.027564217 6 8 0.002286360 -0.007851977 0.006786997 7 7 0.015422598 -0.029261915 0.017779086 8 1 0.000014482 0.000013563 0.000001313 9 6 -0.010774940 0.007436067 0.003317331 10 1 0.000002888 -0.000002267 0.000000600 11 6 0.016010767 0.001187340 0.005704370 12 1 -0.000007587 -0.000001441 0.000008277 13 1 -0.000010722 0.000007837 0.000009857 14 6 0.009794128 -0.045209356 -0.016074913 15 7 -0.000673347 0.036652199 0.027002157 16 1 0.000001663 0.000002807 0.000001112 17 6 0.010298646 -0.034942989 0.005176143 18 1 -0.000010465 -0.000000218 0.000000629 19 7 -0.000167467 0.001660753 0.006126542 20 6 -0.021270008 0.031061257 -0.036310692 21 1 0.000006595 0.000002016 -0.000014720 22 6 -0.016259585 0.016882380 0.005664081 23 8 -0.001711070 -0.004567512 0.004168011 24 7 0.010237499 -0.026056617 -0.005481339 25 1 -0.000062811 -0.000003823 -0.000042926 26 6 -0.004534764 0.004323047 -0.003390494 27 1 -0.000000800 -0.000000576 -0.000012444 28 1 0.000019203 -0.000006310 -0.000007930 29 6 0.003938179 0.020441437 -0.014929994 30 8 0.004178716 0.003019584 -0.000252492 31 7 0.003851945 -0.007556853 0.018859273 32 1 0.000012572 0.000035312 0.000031334 33 6 -0.017453454 -0.001552126 -0.009582299 34 1 0.000002018 0.000001395 0.000010864 35 6 -0.004640733 0.010261837 0.008008210 36 1 0.000003250 0.000003102 0.000000723 37 1 0.000002809 0.000002229 -0.000006084 38 6 -0.044792504 -0.012767873 0.004709640 39 7 0.037009363 0.027582818 -0.001031237 40 1 -0.000000594 0.000000076 -0.000007008 41 6 -0.027168817 0.000521096 0.004221885 42 1 -0.000002863 0.000005819 0.000007816 43 7 0.023330020 0.002065523 -0.002196281 44 6 0.022055060 -0.032969788 -0.009014537 45 1 -0.000001975 -0.000016761 -0.000006465 46 6 -0.007403396 -0.004779496 0.001574853 47 8 0.000714813 0.001049915 0.005886122 48 7 0.014073874 -0.011859552 -0.007072948 49 1 -0.000006104 -0.000002832 -0.000030807 50 6 0.000837986 -0.003830061 -0.002165299 51 1 0.000015085 -0.000004235 0.000004805 52 1 0.000007276 0.000021742 0.000016075 53 1 0.000007466 -0.000016527 0.000005404 54 1 -0.000053488 0.000037465 0.000032910 55 6 0.000802180 0.001936458 0.000157496 56 1 -0.000042323 0.000018187 -0.000010767 57 1 -0.000036236 0.000010716 -0.000061750 58 6 -0.020160594 -0.024561915 0.012625011 59 8 0.002912342 -0.001312415 0.001530645 60 7 0.012744639 0.025251663 -0.012369391 61 1 0.000022561 -0.000001738 -0.000008634 62 6 0.003014543 -0.006309945 0.007092559 63 1 0.000003219 0.000013709 0.000001440 64 6 -0.001989243 -0.005356659 0.012108280 65 1 -0.000000341 -0.000001998 0.000003540 66 1 -0.000002641 0.000002561 0.000003812 67 6 -0.025253496 -0.019995059 0.011458783 68 7 0.076314258 -0.025619297 -0.003925052 69 6 -0.021662128 0.021559619 -0.006870154 70 1 -0.000009567 -0.000041545 -0.000042045 71 7 0.003842851 0.002457389 0.001449977 72 1 0.000007722 0.000016219 0.000021895 73 6 -0.017381303 0.018755595 -0.012847317 74 1 0.000005455 0.000026281 0.000017806 75 6 0.003742649 -0.009328060 -0.019377782 76 8 0.001320562 0.000400262 0.005399404 77 7 -0.009006631 0.011039153 0.007237828 78 1 0.000019289 0.000036310 0.000029343 79 6 -0.002481874 0.001621389 0.000010287 80 1 -0.000022092 0.000000445 -0.000002529 81 1 -0.000017797 0.000005214 -0.000008408 82 1 0.000013305 -0.000038584 -0.000004210 83 30 -0.009043816 0.046642309 0.019510775 84 6 0.020409861 0.022043952 -0.042002915 85 6 -0.014658709 0.006069674 0.025855161 86 6 -0.001172728 0.025612490 -0.002325266 87 6 0.011122737 -0.014659530 -0.015734339 88 6 0.001673527 -0.006380963 -0.001448979 89 6 -0.008302291 0.009496738 0.003496149 90 6 0.013973233 0.007958487 -0.025323319 91 6 0.010947320 -0.028476505 -0.012325588 92 6 -0.010964685 0.026546841 0.013917332 93 6 -0.006475125 -0.003144364 0.011394250 94 7 -0.256136906 -0.061235565 0.110345800 95 6 0.298543839 0.044801397 0.003995161 96 6 -0.047747069 0.006216536 -0.095743935 97 16 -0.052605547 0.069708878 0.104393065 98 8 0.003327360 -0.000716404 -0.025008772 99 8 0.008758392 0.000498789 -0.020658146 100 7 0.028560674 -0.116381249 -0.043038522 101 1 0.000004839 -0.000076502 0.000060777 102 1 0.000001934 0.000042082 0.000034960 103 1 0.000018270 -0.000009016 0.000003229 104 1 -0.000008849 -0.000019791 0.000023365 105 1 -0.000031217 -0.000044890 -0.000055079 106 1 -0.000061044 0.000066549 0.000001220 107 1 -0.000030793 -0.000040362 0.000050721 108 1 -0.000007720 -0.000013796 0.000011118 109 1 -0.000010556 0.000007566 0.000014802 110 1 -0.000000993 0.000013991 0.000005439 111 1 0.000005147 0.000012595 -0.000012666 112 1 0.000006971 -0.000006462 -0.000017025 113 1 0.000001892 -0.000018312 0.000009666 ------------------------------------------------------------------- Cartesian Forces: Max 0.298543839 RMS 0.028091688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298505559 RMS 0.022113192 Search for a local minimum. Step number 25 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 Trust test= 1.46D+00 RLast= 8.31D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00025 0.00033 0.00249 0.00938 0.01025 Eigenvalues --- 0.01258 0.01607 0.01675 0.01741 0.01781 Eigenvalues --- 0.01798 0.01825 0.01832 0.01926 0.01946 Eigenvalues --- 0.01988 0.02003 0.02013 0.02041 0.02083 Eigenvalues --- 0.02088 0.02100 0.02147 0.02203 0.02259 Eigenvalues --- 0.02283 0.02423 0.02429 0.02552 0.02736 Eigenvalues --- 0.02779 0.03872 0.04191 0.04659 0.04849 Eigenvalues --- 0.05715 0.05721 0.05857 0.05892 0.05954 Eigenvalues --- 0.06213 0.06674 0.06901 0.07013 0.07069 Eigenvalues --- 0.07439 0.07481 0.07544 0.07549 0.07586 Eigenvalues --- 0.07642 0.07700 0.08173 0.08320 0.08968 Eigenvalues --- 0.09291 0.09342 0.09480 0.09621 0.09709 Eigenvalues --- 0.09719 0.09757 0.10193 0.15345 0.15519 Eigenvalues --- 0.15689 0.15727 0.15810 0.15845 0.15891 Eigenvalues --- 0.15902 0.15942 0.15955 0.15967 0.15969 Eigenvalues --- 0.15973 0.15978 0.15991 0.15995 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16008 0.16035 0.16066 0.16128 0.16841 Eigenvalues --- 0.16934 0.18232 0.26877 0.34615 0.34665 Eigenvalues --- 0.34700 0.34726 0.34745 0.34772 0.34786 Eigenvalues --- 0.34789 0.34795 0.34804 0.34806 0.34809 Eigenvalues --- 0.34819 0.34823 0.34838 0.34841 0.34856 Eigenvalues --- 0.34872 0.35001 0.35019 0.35042 0.35118 Eigenvalues --- 0.35709 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36391 0.38143 0.40230 0.41381 0.45748 Eigenvalues --- 0.45836 0.45895 0.45948 0.45949 0.45973 Eigenvalues --- 0.46015 0.46438 0.53289 0.53336 0.53369 Eigenvalues --- 0.53370 0.53385 0.53400 0.53411 0.53431 Eigenvalues --- 0.53438 0.53458 0.547901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.11573998D-06. Quartic linear search produced a step of 0.79124. Iteration 1 RMS(Cart)= 0.00545262 RMS(Int)= 0.00009055 Iteration 2 RMS(Cart)= 0.00009352 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00056 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00251 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00268 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01738 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03427 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02752 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00431 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00630 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00738 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01655 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02726 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01343 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01066 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00719 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01109 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01539 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00098 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00580 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00763 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03726 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01575 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00430 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02967 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02852 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01376 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00861 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00338 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00691 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00129 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02514 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02122 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03445 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01333 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01546 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00311 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00066 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00202 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00683 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02606 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00500 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00252 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00544 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00289 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02035 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01262 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00405 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00208 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 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0.00327 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02077 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00497 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00434 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01643 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00900 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00550 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00075 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00085 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00102 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00618 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01076 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01190 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00870 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00261 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00442 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01145 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02443 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01492 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01381 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07223 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02308 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00292 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01363 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01262 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01033 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00031 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00739 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00344 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01752 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01720 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01345 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00713 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00465 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 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0.00016 0.00001 -0.00004 -0.00003 -2.75775 D69 -0.03896 0.00085 0.00002 0.00011 0.00013 -0.03883 D70 -3.14073 -0.00015 0.00002 0.00011 0.00013 -3.14060 D71 0.04775 -0.00007 -0.00018 -0.00010 -0.00028 0.04747 D72 3.14031 0.00014 -0.00018 -0.00010 -0.00028 3.14003 D73 3.13077 -0.00056 -0.00029 -0.00015 -0.00045 3.13033 D74 -0.01165 0.00016 -0.00032 -0.00026 -0.00057 -0.01222 D75 -3.14131 0.00054 -0.00002 -0.00010 -0.00013 -3.14144 D76 -3.13136 0.00010 0.00030 0.00015 0.00045 -3.13091 D77 -0.17858 -0.00060 0.00030 0.00015 0.00045 -0.17813 D78 -3.13963 -0.00015 0.00017 0.00009 0.00026 -3.13937 D79 0.16320 0.00023 0.00017 0.00009 0.00026 0.16346 D80 -0.49736 0.00056 0.00114 -0.00043 0.00072 -0.49665 D81 2.43882 -0.00104 0.00114 -0.00043 0.00072 2.43953 D82 -0.00667 0.00224 -0.00099 0.00034 -0.00065 -0.00732 D83 3.07097 0.00133 -0.00099 0.00034 -0.00065 3.07032 D84 -0.98639 -0.00125 0.00410 -0.00890 -0.00480 -0.99119 D85 1.10242 -0.00126 0.00406 -0.00890 -0.00485 1.09757 D86 -3.08307 -0.00125 0.00419 -0.00896 -0.00477 -3.08784 D87 2.18375 0.00125 0.00508 -0.00923 -0.00415 2.17960 D88 -2.01063 0.00124 0.00504 -0.00924 -0.00420 -2.01483 D89 0.08706 0.00125 0.00517 -0.00930 -0.00412 0.08294 D90 -1.08570 0.00093 -0.00313 0.00373 0.00061 -1.08510 D91 2.06532 -0.00087 -0.00313 0.00373 0.00061 2.06593 D92 3.06122 0.00089 -0.00277 0.00335 0.00057 3.06179 D93 -0.07094 -0.00091 -0.00277 0.00335 0.00057 -0.07037 D94 0.93769 0.00094 -0.00309 0.00376 0.00066 0.93836 D95 -2.19447 -0.00086 -0.00309 0.00376 0.00066 -2.19380 D96 0.04286 -0.00029 -0.00002 -0.00037 -0.00039 0.04247 D97 -3.08904 -0.00236 -0.00002 -0.00037 -0.00039 -3.08943 D98 -0.04320 -0.00270 -0.00006 -0.00002 -0.00009 -0.04329 D99 3.04366 -0.00032 -0.00005 0.00034 0.00029 3.04395 D100 -1.15755 -0.00057 0.00002 0.00036 0.00038 -1.15717 D101 0.95123 -0.00256 0.00002 0.00036 0.00038 0.95161 D102 0.94490 -0.00526 -0.00005 -0.00001 -0.00007 0.94484 D103 2.98161 -0.00452 -0.00005 0.00001 -0.00004 2.98157 D104 2.97626 -0.00087 -0.00006 0.00002 -0.00004 2.97622 D105 -1.27022 -0.00013 -0.00005 0.00003 -0.00002 -1.27023 D106 0.85467 0.00012 0.00000 0.00003 0.00002 0.85470 D107 -1.19198 0.00231 -0.00005 -0.00001 -0.00007 -1.19205 D108 0.84473 0.00304 -0.00005 0.00001 -0.00004 0.84469 D109 -3.09621 -0.00040 0.00007 0.00000 0.00007 -3.09614 D110 0.00820 0.00452 0.00007 0.00000 0.00007 0.00827 D111 0.69333 -0.00114 0.00004 -0.00001 0.00004 0.69337 D112 -2.38853 -0.00157 0.00004 -0.00001 0.00004 -2.38849 D113 -1.32075 -0.00200 0.00005 -0.00001 0.00004 -1.32071 D114 1.88058 -0.00243 0.00005 -0.00001 0.00004 1.88062 D115 0.01783 0.00052 -0.00010 -0.00048 -0.00057 0.01726 D116 -3.06894 0.00046 -0.00010 -0.00048 -0.00057 -3.06951 D117 -3.06883 0.00190 -0.00022 -0.00071 -0.00093 -3.06976 D118 0.31470 -0.00328 -0.00022 -0.00071 -0.00093 0.31377 D119 2.38009 0.00900 -0.00021 0.00008 -0.00013 2.37996 D120 -1.11763 0.01903 -0.00021 0.00008 -0.00013 -1.11776 D121 -3.06973 -0.00011 -0.00099 0.00007 -0.00092 -3.07065 D122 0.00126 -0.00042 -0.00078 0.00077 -0.00001 0.00125 D123 3.06706 0.00025 0.00021 0.00070 0.00091 3.06797 D124 3.07689 0.00020 0.00009 0.00043 0.00052 3.07741 D125 3.07307 -0.00168 0.00097 -0.00007 0.00090 3.07397 D126 -0.13897 0.00087 0.00106 0.00036 0.00142 -0.13755 D127 0.02788 -0.00205 0.00215 0.00093 0.00308 0.03096 D128 3.13098 0.00328 0.00215 0.00093 0.00308 3.13406 D129 0.88093 -0.00034 -0.00366 0.01177 0.00811 0.88904 D130 2.96942 -0.00034 -0.00385 0.01185 0.00800 2.97742 D131 -1.21530 -0.00033 -0.00366 0.01175 0.00809 -1.20721 D132 -2.32778 0.00035 -0.00580 0.01085 0.00504 -2.32273 D133 -0.23929 0.00035 -0.00600 0.01093 0.00493 -0.23435 D134 1.85918 0.00036 -0.00581 0.01083 0.00502 1.86420 D135 3.13027 -0.00061 0.00008 -0.00009 -0.00001 3.13026 D136 -0.01184 0.00104 0.00008 -0.00009 -0.00001 -0.01185 D137 3.13204 0.00060 0.00001 0.00003 0.00003 3.13207 D138 -3.13037 0.00047 -0.00008 0.00009 0.00002 -3.13036 D139 0.00271 0.00001 -0.00007 0.00012 0.00005 0.00276 D140 3.12878 0.00212 0.00003 0.00002 0.00005 3.12883 D141 -3.13244 -0.00196 -0.00001 -0.00003 -0.00003 -3.13248 D142 -0.00444 0.00257 0.00002 0.00000 0.00002 -0.00442 D143 0.01346 0.00565 -0.00003 -0.00002 -0.00005 0.01340 D144 -3.12764 -0.00109 -0.00003 -0.00002 -0.00005 -3.12769 D145 -3.14158 0.00204 0.00001 -0.00001 0.00000 -3.14158 D146 -0.00086 -0.02602 0.00001 -0.00001 0.00000 -0.00086 D147 3.13539 0.01118 -0.00003 0.00000 -0.00002 3.13537 D148 -3.14117 -0.01120 -0.00001 0.00002 0.00000 -3.14116 D149 -0.00661 -0.01208 -0.00004 0.00002 -0.00002 -0.00663 D150 3.12827 -0.00064 -0.00005 0.00002 -0.00003 3.12824 D151 -3.13515 -0.00117 0.00003 0.00000 0.00002 -3.13513 D152 -0.00631 0.00024 -0.00002 0.00002 -0.00001 -0.00631 D153 0.01330 -0.00003 0.00005 -0.00002 0.00003 0.01333 D154 -3.12871 -0.00038 0.00005 -0.00002 0.00003 -3.12868 D155 -0.92816 0.01008 -0.00328 0.00013 -0.00316 -0.93131 D156 1.22902 0.01007 -0.00333 0.00008 -0.00325 1.22577 D157 -2.96831 0.01007 -0.00323 0.00007 -0.00316 -2.97147 D158 3.01924 -0.01002 -0.00328 0.00013 -0.00316 3.01609 D159 -1.10677 -0.01003 -0.00333 0.00008 -0.00325 -1.11001 D160 0.97909 -0.01003 -0.00323 0.00007 -0.00316 0.97593 D161 -1.28162 0.00912 0.00249 -0.00003 0.00246 -1.27916 D162 0.86982 0.00912 0.00243 -0.00006 0.00237 0.87220 D163 2.91833 0.00912 0.00232 -0.00003 0.00229 2.92062 D164 1.05647 -0.00913 0.00249 -0.00003 0.00246 1.05893 D165 -3.07528 -0.00914 0.00243 -0.00006 0.00237 -3.07290 D166 -1.02677 -0.00913 0.00232 -0.00003 0.00229 -1.02448 D167 1.63646 0.00207 -0.00327 0.00122 -0.00205 1.63440 D168 -2.56052 -0.02940 -0.00327 0.00122 -0.00205 -2.56258 D169 -0.44888 0.02942 -0.00327 0.00122 -0.00205 -0.45093 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.064898 0.001800 NO RMS Displacement 0.005453 0.001200 NO Predicted change in Energy=-2.455442D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.879317 5.929229 -2.814286 2 6 0 1.083856 5.528788 -2.183784 3 1 0 1.485593 5.042292 -1.295094 4 1 0 0.466746 6.369987 -1.843693 5 6 0 0.240820 4.592129 -3.046655 6 8 0 0.255549 4.694458 -4.279763 7 7 0 -0.429541 3.639013 -2.404257 8 1 0 -0.453944 3.646818 -1.386640 9 6 0 -1.277538 2.669635 -3.093200 10 1 0 -1.677821 3.149145 -3.994002 11 6 0 -0.463354 1.440881 -3.514962 12 1 0 -1.088687 0.717671 -4.050493 13 1 0 0.293633 1.779503 -4.230348 14 6 0 0.213731 0.759153 -2.339874 15 7 0 1.434220 1.163271 -1.990570 16 1 0 1.947703 1.904617 -2.450697 17 6 0 1.874850 0.487797 -0.896568 18 1 0 2.811770 0.626196 -0.381174 19 7 0 0.895548 -0.381232 -0.535025 20 6 0 -0.149714 -0.240099 -1.409580 21 1 0 -1.050404 -0.832659 -1.391991 22 6 0 -2.408408 2.259542 -2.156930 23 8 0 -2.467395 2.710967 -1.011786 24 7 0 -3.304126 1.409613 -2.644327 25 1 0 -3.184682 0.981295 -3.552412 26 6 0 -4.447412 0.960518 -1.861003 27 1 0 -4.308073 1.324934 -0.841067 28 1 0 -5.374838 1.408594 -2.245083 29 6 0 -4.563977 -0.556845 -1.904264 30 8 0 -3.905838 -1.217564 -2.706310 31 7 0 -5.418962 -1.085526 -1.035588 32 1 0 -6.035758 -0.505059 -0.472040 33 6 0 -5.756594 -2.507836 -0.970474 34 1 0 -5.442063 -2.976446 -1.906247 35 6 0 -5.140967 -3.197722 0.251083 36 1 0 -5.540755 -2.714055 1.148354 37 1 0 -5.467860 -4.244634 0.285859 38 6 0 -3.633773 -3.135934 0.251781 39 7 0 -2.945370 -4.181475 -0.206321 40 1 0 -3.348897 -5.049864 -0.535327 41 6 0 -1.612497 -3.923638 -0.173992 42 1 0 -0.830839 -4.601230 -0.478252 43 7 0 -1.451369 -2.673166 0.322617 44 6 0 -2.684069 -2.157053 0.595077 45 1 0 -2.833071 -1.169471 0.999468 46 6 0 -7.271512 -2.417150 -0.809016 47 8 0 -7.756115 -1.569712 -0.056393 48 7 0 -8.022513 -3.220174 -1.551366 49 1 0 -7.595030 -3.862187 -2.203633 50 6 0 -9.476150 -3.160498 -1.461930 51 1 0 -9.800374 -3.326817 -0.431432 52 1 0 -9.840505 -2.179639 -1.781222 53 1 0 -9.900760 -3.932238 -2.105745 54 1 0 -4.999496 2.654005 2.179022 55 6 0 -4.361979 3.462772 1.805559 56 1 0 -4.267584 3.387882 0.719204 57 1 0 -4.855677 4.403652 2.064590 58 6 0 -3.022805 3.408065 2.532259 59 8 0 -2.967130 3.565670 3.756789 60 7 0 -1.947891 3.196724 1.779777 61 1 0 -2.035911 3.117520 0.770073 62 6 0 -0.607675 3.138563 2.346734 63 1 0 -0.733694 3.343039 3.413124 64 6 0 0.012079 1.754377 2.143584 65 1 0 -0.025077 1.498214 1.082553 66 1 0 1.074128 1.757107 2.422503 67 6 0 -0.686806 0.679297 2.939075 68 7 0 -0.508719 -0.587085 2.575603 69 6 0 -1.251547 -1.419331 3.356060 70 1 0 -1.260991 -2.496742 3.333528 71 7 0 -1.921049 -0.651854 4.241097 72 1 0 -2.513193 -0.978754 4.993171 73 6 0 -1.593627 0.655101 4.017522 74 1 0 -2.049583 1.467775 4.565484 75 6 0 0.300941 4.168671 1.711626 76 8 0 0.529640 4.136549 0.492255 77 7 0 0.781932 5.104720 2.524407 78 1 0 0.549111 5.072238 3.506622 79 6 0 1.705754 6.127152 2.054053 80 1 0 1.304008 6.606783 1.158392 81 1 0 1.832625 6.875698 2.837817 82 1 0 2.682291 5.695760 1.808665 83 30 0 0.138796 -1.709087 0.925267 84 6 0 4.044595 -2.121665 0.365716 85 6 0 3.533333 -2.708698 -0.808645 86 6 0 4.334321 -2.728766 -1.946365 87 6 0 5.620504 -2.174232 -1.918664 88 6 0 6.198525 -1.569227 -0.778379 89 6 0 7.513921 -0.996815 -0.730855 90 6 0 7.962837 -0.426065 0.475003 91 6 0 7.162598 -0.400414 1.629283 92 6 0 5.875022 -0.964809 1.571820 93 6 0 5.370063 -1.552440 0.388861 94 7 0 8.391707 -1.018789 -1.983354 95 6 0 8.768529 -2.149251 -2.205814 96 6 0 7.892050 -0.184585 -2.895788 97 16 0 3.095578 -2.073796 1.790775 98 8 0 2.886896 -0.648603 2.192299 99 8 0 3.805890 -2.818657 2.877139 100 7 0 1.772179 -2.718080 1.526734 101 1 0 1.781645 -3.700508 1.781508 102 1 0 6.965980 -0.502270 -3.420880 103 1 0 7.685297 0.804758 -2.472306 104 1 0 8.628128 -0.019330 -3.703633 105 1 0 9.264146 -2.636216 -1.348393 106 1 0 8.032034 -2.925406 -2.562506 107 1 0 9.546658 -2.182081 -3.002795 108 1 0 5.273858 -0.950530 2.468684 109 1 0 7.529701 0.039188 2.550207 110 1 0 8.962619 0.001129 0.486136 111 1 0 6.186935 -2.237825 -2.835179 112 1 0 3.976476 -3.180757 -2.866715 113 1 0 2.540165 -3.139740 -0.802056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480275 0.0253558 0.0225011 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.4581240616 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21869017 A.U. after 8 cycles Convg = 0.2979D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000013361 0.000045522 0.000017695 2 6 -0.001904568 -0.003460556 -0.003130896 3 1 0.000025486 0.000041434 -0.000033807 4 1 0.000021159 0.000019975 -0.000072165 5 6 -0.012072236 0.037365574 -0.027466028 6 8 0.002244219 -0.007859674 0.006780348 7 7 0.015443658 -0.029287447 0.017755358 8 1 0.000009541 0.000016599 -0.000000500 9 6 -0.010785180 0.007411901 0.003304145 10 1 0.000002535 0.000003223 0.000001422 11 6 0.016002135 0.001191406 0.005709496 12 1 -0.000004224 0.000000101 0.000005515 13 1 -0.000006238 0.000006448 0.000006238 14 6 0.009793257 -0.045200203 -0.016074833 15 7 -0.000694670 0.036646176 0.027007101 16 1 0.000004777 0.000002722 -0.000000031 17 6 0.010263791 -0.034950641 0.005180474 18 1 0.000007676 0.000003423 -0.000001710 19 7 -0.000156596 0.001662998 0.006129425 20 6 -0.021232091 0.031064298 -0.036329126 21 1 -0.000017169 -0.000004492 -0.000001303 22 6 -0.016268917 0.016878312 0.005639345 23 8 -0.001696027 -0.004562953 0.004192396 24 7 0.010208175 -0.026046652 -0.005478317 25 1 -0.000042158 -0.000004812 -0.000030200 26 6 -0.004527469 0.004323374 -0.003412264 27 1 -0.000001294 -0.000000997 -0.000010258 28 1 0.000015525 -0.000006289 -0.000005631 29 6 0.003958960 0.020455064 -0.014940265 30 8 0.004174041 0.003012100 -0.000244881 31 7 0.003840126 -0.007555976 0.018857125 32 1 0.000023351 0.000029088 0.000041025 33 6 -0.017462612 -0.001556037 -0.009588122 34 1 0.000000541 0.000005965 0.000011477 35 6 -0.004641146 0.010264887 0.008000478 36 1 0.000004537 0.000000011 0.000002569 37 1 0.000002363 0.000000216 -0.000002346 38 6 -0.044790736 -0.012765078 0.004704889 39 7 0.037008874 0.027580292 -0.001029934 40 1 0.000001166 0.000000946 -0.000001954 41 6 -0.027167158 0.000516750 0.004235624 42 1 -0.000004003 0.000007299 -0.000005060 43 7 0.023328107 0.002065716 -0.002192542 44 6 0.022054519 -0.032973249 -0.009028466 45 1 -0.000000955 -0.000012331 0.000001389 46 6 -0.007409842 -0.004778216 0.001579262 47 8 0.000721785 0.001042075 0.005893468 48 7 0.014047199 -0.011853341 -0.007086718 49 1 0.000007599 -0.000011970 -0.000021871 50 6 0.000824161 -0.003840496 -0.002147188 51 1 0.000022613 0.000007492 0.000002883 52 1 0.000024131 0.000039041 0.000009977 53 1 0.000011440 -0.000028796 -0.000004866 54 1 -0.000055429 0.000034789 0.000033504 55 6 0.000805406 0.001945644 0.000150659 56 1 -0.000042531 0.000017391 -0.000009255 57 1 -0.000036820 0.000007940 -0.000057753 58 6 -0.020165098 -0.024577503 0.012644631 59 8 0.002912212 -0.001304865 0.001520194 60 7 0.012748661 0.025264879 -0.012370314 61 1 0.000017607 0.000001703 -0.000014441 62 6 0.003033890 -0.006307158 0.007069472 63 1 0.000002696 0.000013219 0.000002268 64 6 -0.001980697 -0.005359203 0.012110155 65 1 -0.000001367 0.000000337 0.000005805 66 1 -0.000001192 0.000006000 0.000004375 67 6 -0.025253983 -0.019992522 0.011475880 68 7 0.076316955 -0.025626440 -0.003926395 69 6 -0.021670469 0.021540959 -0.006899193 70 1 -0.000010307 -0.000029273 -0.000024982 71 7 0.003839242 0.002449835 0.001431712 72 1 0.000013123 0.000028990 0.000037862 73 6 -0.017375441 0.018771582 -0.012834749 74 1 0.000003607 0.000012679 0.000004982 75 6 0.003692094 -0.009319350 -0.019246303 76 8 0.001344227 0.000311075 0.005515335 77 7 -0.008912127 0.011057115 0.007231002 78 1 -0.000017189 -0.000001985 0.000007485 79 6 -0.002475247 0.001645150 -0.000034698 80 1 -0.000028997 -0.000005420 0.000002986 81 1 -0.000037147 0.000022888 -0.000006422 82 1 0.000014097 -0.000073592 0.000021915 83 30 -0.009042770 0.046641092 0.019508111 84 6 0.020410857 0.022064210 -0.041998904 85 6 -0.014667620 0.006060347 0.025874404 86 6 -0.001168275 0.025599716 -0.002330640 87 6 0.011123259 -0.014667471 -0.015740276 88 6 0.001678102 -0.006377379 -0.001455021 89 6 -0.008308477 0.009534814 0.003513808 90 6 0.013974010 0.007954991 -0.025322444 91 6 0.010942946 -0.028472870 -0.012319323 92 6 -0.010964952 0.026544980 0.013921574 93 6 -0.006470976 -0.003139864 0.011389501 94 7 -0.256095317 -0.061223997 0.110271819 95 6 0.298582577 0.044730901 0.004029954 96 6 -0.047786567 0.006178660 -0.095733418 97 16 -0.052596714 0.069716675 0.104403959 98 8 0.003332734 -0.000741846 -0.025008894 99 8 0.008755581 0.000509804 -0.020668147 100 7 0.028626220 -0.116390306 -0.043012248 101 1 -0.000080074 -0.000072806 0.000033801 102 1 0.000006177 0.000047871 0.000030652 103 1 0.000013616 -0.000012837 0.000001906 104 1 -0.000017095 -0.000016535 0.000022752 105 1 -0.000024996 -0.000051451 -0.000051053 106 1 -0.000105520 0.000119635 0.000003265 107 1 -0.000026717 -0.000029627 0.000072110 108 1 -0.000006235 -0.000009141 0.000007060 109 1 -0.000008568 0.000005304 0.000010648 110 1 -0.000000502 0.000010502 0.000006467 111 1 0.000005401 0.000012754 -0.000010480 112 1 0.000005377 -0.000004987 -0.000012985 113 1 0.000009221 -0.000006227 -0.000011521 ------------------------------------------------------------------- Cartesian Forces: Max 0.298582577 RMS 0.028090672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298510429 RMS 0.022112178 Search for a local minimum. Step number 26 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 Trust test= 1.47D+00 RLast= 9.00D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00018 0.00035 0.00193 0.00937 0.00960 Eigenvalues --- 0.01289 0.01598 0.01659 0.01692 0.01781 Eigenvalues --- 0.01823 0.01827 0.01873 0.01934 0.01946 Eigenvalues --- 0.01988 0.02003 0.02013 0.02044 0.02072 Eigenvalues --- 0.02089 0.02093 0.02146 0.02192 0.02258 Eigenvalues --- 0.02283 0.02425 0.02428 0.02578 0.02778 Eigenvalues --- 0.02792 0.03994 0.04193 0.04661 0.04847 Eigenvalues --- 0.05715 0.05720 0.05857 0.05888 0.05954 Eigenvalues --- 0.06213 0.06668 0.06898 0.07010 0.07067 Eigenvalues --- 0.07423 0.07478 0.07510 0.07546 0.07578 Eigenvalues --- 0.07640 0.07780 0.08172 0.08323 0.08971 Eigenvalues --- 0.09291 0.09342 0.09480 0.09622 0.09709 Eigenvalues --- 0.09719 0.09754 0.10193 0.15276 0.15519 Eigenvalues --- 0.15695 0.15709 0.15791 0.15840 0.15866 Eigenvalues --- 0.15900 0.15942 0.15954 0.15958 0.15967 Eigenvalues --- 0.15970 0.15974 0.15990 0.15995 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16008 0.16022 0.16066 0.16128 0.16887 Eigenvalues --- 0.17240 0.18594 0.26874 0.34615 0.34670 Eigenvalues --- 0.34695 0.34714 0.34732 0.34771 0.34784 Eigenvalues --- 0.34788 0.34794 0.34796 0.34805 0.34809 Eigenvalues --- 0.34815 0.34822 0.34838 0.34840 0.34856 Eigenvalues --- 0.34871 0.35005 0.35040 0.35071 0.35117 Eigenvalues --- 0.35710 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36390 0.38305 0.40234 0.41542 0.45748 Eigenvalues --- 0.45835 0.45895 0.45948 0.45949 0.45972 Eigenvalues --- 0.46019 0.46438 0.53313 0.53351 0.53370 Eigenvalues --- 0.53370 0.53386 0.53405 0.53423 0.53438 Eigenvalues --- 0.53441 0.53583 0.550731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.91804791D-06. Quartic linear search produced a step of 1.30932. Iteration 1 RMS(Cart)= 0.00876585 RMS(Int)= 0.00020879 Iteration 2 RMS(Cart)= 0.00021565 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00059 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00240 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00292 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01737 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03426 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02744 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00428 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00629 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00737 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01657 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02727 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01342 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01067 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00718 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01108 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01538 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00579 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00763 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03725 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01575 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00430 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02967 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02852 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01375 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00861 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00338 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00129 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02514 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02121 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03445 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01333 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01546 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00310 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00065 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00203 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00682 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02606 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00499 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00252 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00545 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00290 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02037 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01263 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00404 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00207 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 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0.00327 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02077 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00497 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00434 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01643 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00900 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00551 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00411 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00075 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00086 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00101 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00618 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01076 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01191 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00870 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00261 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00441 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01146 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02443 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01493 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01382 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07223 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02308 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00291 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01363 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01262 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01034 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00031 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00740 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00343 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01752 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01719 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01346 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00709 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00464 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01241 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 0.00009 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00081 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00474 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01139 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.00916 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00445 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00251 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00189 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00072 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00098 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02765 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01160 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02195 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02048 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04031 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01499 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00918 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02625 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02435 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00340 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01134 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01509 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01504 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00144 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00630 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00353 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02666 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00778 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00872 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01534 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00436 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02656 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00868 0.00000 0.00000 0.00000 32.43904 X92 -11.77866 -0.00677 0.00000 0.00000 0.00000 -11.77866 Y92 7.37938 0.02667 0.00000 0.00000 0.00000 7.37938 Z92 32.09322 0.01500 0.00000 0.00000 0.00000 32.09322 X93 -10.41806 -0.00593 0.00000 0.00000 0.00000 -10.41806 Y93 6.47042 -0.00253 0.00000 0.00000 0.00000 6.47042 Z93 29.98051 0.01148 0.00000 0.00000 0.00000 29.98051 X94 -9.03667 -0.23951 0.00000 0.00000 0.00000 -9.03667 Y94 12.78211 -0.05625 0.00000 0.00000 0.00000 12.78211 Z94 26.52042 0.12168 0.00000 0.00000 0.00000 26.52042 X95 -6.75766 0.29851 0.00000 0.00000 0.00000 -6.75766 Y95 12.96352 0.04657 0.00000 0.00000 0.00000 12.96352 Z95 26.66404 0.00043 0.00000 0.00000 0.00000 26.66404 X96 -10.33491 -0.04985 0.00000 0.00000 0.00000 -10.33491 Y96 12.51377 0.00191 0.00000 0.00000 0.00000 12.51377 Z96 24.37747 -0.09389 0.00000 0.00000 0.00000 24.37747 X97 -11.07380 -0.05098 0.00000 0.00000 0.00000 -11.07380 Y97 1.75556 0.07766 0.00000 0.00000 0.00000 1.75556 Z97 31.93070 0.07622 0.00000 0.00000 0.00000 31.93070 X98 -13.88760 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-0.00043 -0.00001 0.00107 0.00106 0.00231 D123 3.06797 0.00024 0.00119 0.00047 0.00166 3.06963 D124 3.07741 0.00019 0.00068 0.00018 0.00086 3.07827 D125 3.07397 -0.00170 0.00118 -0.00059 0.00059 3.07457 D126 -0.13755 0.00086 0.00186 -0.00040 0.00146 -0.13610 D127 0.03096 -0.00208 0.00403 -0.00109 0.00294 0.03389 D128 3.13406 0.00323 0.00403 -0.00109 0.00294 3.13700 D129 0.88904 -0.00035 0.01061 0.00985 0.02047 0.90951 D130 2.97742 -0.00034 0.01047 0.01008 0.02055 2.99798 D131 -1.20721 -0.00034 0.01059 0.00984 0.02043 -1.18678 D132 -2.32273 0.00035 0.00660 0.01094 0.01754 -2.30519 D133 -0.23435 0.00036 0.00646 0.01117 0.01763 -0.21672 D134 1.86420 0.00036 0.00658 0.01093 0.01751 1.88171 D135 3.13026 -0.00061 -0.00002 -0.00010 -0.00012 3.13014 D136 -0.01185 0.00104 -0.00002 -0.00010 -0.00012 -0.01197 D137 3.13207 0.00060 0.00004 0.00000 0.00005 3.13212 D138 -3.13036 0.00047 0.00002 0.00010 0.00012 -3.13023 D139 0.00276 0.00001 0.00006 0.00011 0.00017 0.00293 D140 3.12883 0.00212 0.00007 -0.00002 0.00005 3.12888 D141 -3.13248 -0.00196 -0.00004 0.00000 -0.00005 -3.13252 D142 -0.00442 0.00257 0.00002 -0.00002 0.00000 -0.00442 D143 0.01340 0.00565 -0.00007 0.00002 -0.00005 0.01335 D144 -3.12769 -0.00109 -0.00007 0.00002 -0.00005 -3.12774 D145 -3.14158 0.00204 0.00000 -0.00002 -0.00002 3.14158 D146 -0.00086 -0.02602 0.00000 -0.00002 -0.00002 -0.00089 D147 3.13537 0.01118 -0.00003 0.00002 -0.00001 3.13536 D148 -3.14116 -0.01120 0.00000 0.00002 0.00002 -3.14114 D149 -0.00663 -0.01208 -0.00003 0.00004 0.00001 -0.00662 D150 3.12824 -0.00064 -0.00004 0.00004 0.00000 3.12824 D151 -3.13513 -0.00117 0.00003 -0.00002 0.00001 -3.13512 D152 -0.00631 0.00024 -0.00001 0.00002 0.00002 -0.00630 D153 0.01333 -0.00003 0.00004 -0.00004 0.00000 0.01332 D154 -3.12868 -0.00038 0.00004 -0.00004 0.00000 -3.12869 D155 -0.93131 0.01009 -0.00413 0.00098 -0.00315 -0.93447 D156 1.22577 0.01009 -0.00425 0.00095 -0.00330 1.22247 D157 -2.97147 0.01009 -0.00414 0.00094 -0.00320 -2.97467 D158 3.01609 -0.01001 -0.00413 0.00098 -0.00315 3.01293 D159 -1.11001 -0.01002 -0.00425 0.00095 -0.00330 -1.11331 D160 0.97593 -0.01002 -0.00414 0.00094 -0.00320 0.97273 D161 -1.27916 0.00911 0.00322 -0.00073 0.00249 -1.27667 D162 0.87220 0.00911 0.00311 -0.00073 0.00238 0.87457 D163 2.92062 0.00911 0.00300 -0.00071 0.00229 2.92291 D164 1.05893 -0.00914 0.00322 -0.00073 0.00249 1.06141 D165 -3.07290 -0.00914 0.00311 -0.00073 0.00238 -3.07053 D166 -1.02448 -0.00914 0.00300 -0.00071 0.00229 -1.02219 D167 1.63440 0.00209 -0.00269 0.00308 0.00039 1.63479 D168 -2.56258 -0.02939 -0.00269 0.00308 0.00039 -2.56219 D169 -0.45093 0.02944 -0.00269 0.00308 0.00039 -0.45054 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.097346 0.001800 NO RMS Displacement 0.008767 0.001200 NO Predicted change in Energy=-3.042584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.909400 5.888853 -2.800050 2 6 0 1.083876 5.528884 -2.183468 3 1 0 1.443794 5.060679 -1.267964 4 1 0 0.480368 6.398441 -1.893669 5 6 0 0.240835 4.592275 -3.046388 6 8 0 0.255563 4.694670 -4.279491 7 7 0 -0.429530 3.639128 -2.404041 8 1 0 -0.453994 3.646636 -1.386494 9 6 0 -1.277532 2.669791 -3.093035 10 1 0 -1.677776 3.149366 -3.993832 11 6 0 -0.463354 1.441055 -3.514864 12 1 0 -1.088765 0.717910 -4.050362 13 1 0 0.293656 1.779796 -4.230161 14 6 0 0.213728 0.759261 -2.339813 15 7 0 1.434219 1.163354 -1.990488 16 1 0 1.947457 1.905156 -2.450176 17 6 0 1.874847 0.487820 -0.896523 18 1 0 2.811495 0.626704 -0.380767 19 7 0 0.895541 -0.381224 -0.535025 20 6 0 -0.149721 -0.240039 -1.409572 21 1 0 -1.050045 -0.833186 -1.392618 22 6 0 -2.408404 2.259654 -2.156786 23 8 0 -2.467387 2.711017 -1.011618 24 7 0 -3.304126 1.409755 -2.644228 25 1 0 -3.185856 0.983524 -3.553426 26 6 0 -4.447414 0.960624 -1.860927 27 1 0 -4.308071 1.325074 -0.841024 28 1 0 -5.374859 1.408625 -2.245051 29 6 0 -4.563986 -0.556737 -1.904269 30 8 0 -3.905851 -1.217416 -2.706351 31 7 0 -5.418972 -1.085460 -1.035620 32 1 0 -6.035537 -0.504958 -0.471873 33 6 0 -5.756611 -2.507772 -0.970583 34 1 0 -5.442080 -2.976348 -1.906367 35 6 0 -5.140987 -3.197726 0.250937 36 1 0 -5.540756 -2.714120 1.148243 37 1 0 -5.467863 -4.244647 0.285595 38 6 0 -3.633792 -3.135946 0.251637 39 7 0 -2.945395 -4.181465 -0.206522 40 1 0 -3.348951 -5.049761 -0.535745 41 6 0 -1.612521 -3.923636 -0.174179 42 1 0 -0.830816 -4.601353 -0.478045 43 7 0 -1.451386 -2.673192 0.322496 44 6 0 -2.684084 -2.157088 0.594985 45 1 0 -2.833211 -1.169441 0.999171 46 6 0 -7.271529 -2.417087 -0.809118 47 8 0 -7.756127 -1.569687 -0.056450 48 7 0 -8.022535 -3.220068 -1.551511 49 1 0 -7.595040 -3.862091 -2.203754 50 6 0 -9.476171 -3.160389 -1.462070 51 1 0 -9.801991 -3.340994 -0.434363 52 1 0 -9.838779 -2.174612 -1.767628 53 1 0 -9.901021 -3.922456 -2.117124 54 1 0 -5.001072 2.656782 2.182539 55 6 0 -4.361965 3.462680 1.805769 56 1 0 -4.267869 3.383788 0.719669 57 1 0 -4.853616 4.405673 2.061144 58 6 0 -3.022791 3.407928 2.532465 59 8 0 -2.967114 3.565468 3.757003 60 7 0 -1.947879 3.196622 1.779971 61 1 0 -2.035991 3.116861 0.770306 62 6 0 -0.607662 3.138425 2.346923 63 1 0 -0.733651 3.342969 3.413298 64 6 0 0.012085 1.754246 2.143699 65 1 0 -0.025128 1.498089 1.082664 66 1 0 1.074142 1.756948 2.422581 67 6 0 -0.686805 0.679127 2.939133 68 7 0 -0.508724 -0.587236 2.575593 69 6 0 -1.251555 -1.419521 3.356005 70 1 0 -1.262140 -2.496892 3.332499 71 7 0 -1.921053 -0.652088 4.241084 72 1 0 -2.513592 -0.978979 4.992850 73 6 0 -1.593625 0.654878 4.017579 74 1 0 -2.048982 1.467489 4.566105 75 6 0 0.300959 4.168562 1.711869 76 8 0 0.529656 4.136504 0.492497 77 7 0 0.781955 5.104565 2.524700 78 1 0 0.551200 5.070529 3.507344 79 6 0 1.705781 6.127017 2.054400 80 1 0 1.295390 6.621707 1.170746 81 1 0 1.848753 6.864154 2.846091 82 1 0 2.675547 5.692044 1.789567 83 30 0 0.138784 -1.709154 0.925196 84 6 0 4.044580 -2.121721 0.365620 85 6 0 3.533314 -2.708688 -0.808773 86 6 0 4.334302 -2.728699 -1.946495 87 6 0 5.620487 -2.174173 -1.918765 88 6 0 6.198512 -1.569232 -0.778448 89 6 0 7.513910 -0.996829 -0.730894 90 6 0 7.962831 -0.426146 0.474993 91 6 0 7.162592 -0.400553 1.629276 92 6 0 5.875014 -0.964938 1.571784 93 6 0 5.370051 -1.552503 0.388794 94 7 0 8.391696 -1.018740 -1.983396 95 6 0 8.768512 -2.149193 -2.205916 96 6 0 7.892042 -0.184485 -2.895785 97 16 0 3.095565 -2.073923 1.790682 98 8 0 2.886890 -0.648751 2.192283 99 8 0 3.805874 -2.818846 2.877005 100 7 0 1.772162 -2.718187 1.526608 101 1 0 1.781568 -3.700667 1.781718 102 1 0 6.964664 -0.500853 -3.419239 103 1 0 7.687549 0.805549 -2.472761 104 1 0 8.627294 -0.021153 -3.704702 105 1 0 9.266946 -2.635095 -1.349478 106 1 0 8.031500 -2.926271 -2.559598 107 1 0 9.544187 -2.182092 -3.005130 108 1 0 5.273831 -0.950706 2.468658 109 1 0 7.529716 0.038996 2.550238 110 1 0 8.962635 0.001029 0.486158 111 1 0 6.186867 -2.237703 -2.835330 112 1 0 3.976434 -3.180607 -2.866896 113 1 0 2.540141 -3.139766 -0.801926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480270 0.0253558 0.0225010 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.4307081421 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21869457 A.U. after 8 cycles Convg = 0.4006D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000019476 0.000056172 0.000027623 2 6 -0.002010222 -0.003329224 -0.003529229 3 1 0.000046946 0.000056379 -0.000032541 4 1 0.000037046 0.000023732 -0.000070280 5 6 -0.012017339 0.037374424 -0.027319129 6 8 0.002188037 -0.007857717 0.006773119 7 7 0.015476525 -0.029313139 0.017718209 8 1 0.000000032 0.000012424 -0.000006255 9 6 -0.010792267 0.007385202 0.003292555 10 1 0.000000397 0.000009987 0.000001450 11 6 0.015988304 0.001199244 0.005718161 12 1 0.000001595 0.000001659 0.000000341 13 1 0.000001612 0.000002342 -0.000000587 14 6 0.009791539 -0.045188666 -0.016073591 15 7 -0.000719010 0.036639663 0.027014621 16 1 0.000007276 0.000001352 -0.000001203 17 6 0.010221634 -0.034958029 0.005184075 18 1 0.000029602 0.000007160 -0.000004383 19 7 -0.000139374 0.001662813 0.006137679 20 6 -0.021189231 0.031066354 -0.036353758 21 1 -0.000043311 -0.000011584 0.000017107 22 6 -0.016288941 0.016870019 0.005595885 23 8 -0.001665840 -0.004554199 0.004232958 24 7 0.010157141 -0.026030076 -0.005472205 25 1 -0.000006165 -0.000004250 -0.000006790 26 6 -0.004510342 0.004318732 -0.003457989 27 1 -0.000000994 -0.000002062 -0.000004523 28 1 0.000005663 -0.000004313 -0.000000752 29 6 0.003989771 0.020480112 -0.014942252 30 8 0.004164765 0.002993062 -0.000238686 31 7 0.003840898 -0.007547054 0.018861880 32 1 0.000028115 0.000010243 0.000039510 33 6 -0.017481506 -0.001553768 -0.009594322 34 1 -0.000001243 0.000009619 0.000008253 35 6 -0.004636498 0.010267522 0.007990640 36 1 0.000004559 -0.000003960 0.000004280 37 1 0.000000934 -0.000002583 0.000003479 38 6 -0.044787684 -0.012760792 0.004698671 39 7 0.037010006 0.027578715 -0.001030010 40 1 0.000003058 0.000001770 0.000005515 41 6 -0.027165902 0.000516530 0.004251738 42 1 -0.000004065 0.000006581 -0.000020637 43 7 0.023320460 0.002064913 -0.002185224 44 6 0.022054566 -0.032984518 -0.009045912 45 1 0.000000601 -0.000001824 0.000011477 46 6 -0.007402316 -0.004782105 0.001607037 47 8 0.000730061 0.001030683 0.005896154 48 7 0.014027621 -0.011840793 -0.007131824 49 1 0.000020278 -0.000018339 -0.000002166 50 6 0.000810464 -0.003847836 -0.002110653 51 1 0.000022030 0.000018126 -0.000002121 52 1 0.000033945 0.000039988 -0.000003373 53 1 0.000010875 -0.000028404 -0.000013820 54 1 -0.000046450 0.000024114 0.000027768 55 6 0.000767501 0.001976827 0.000135237 56 1 -0.000033346 0.000012552 -0.000004149 57 1 -0.000030659 0.000003009 -0.000042185 58 6 -0.020142544 -0.024612531 0.012677657 59 8 0.002899472 -0.001289005 0.001501641 60 7 0.012754651 0.025286983 -0.012376276 61 1 0.000005439 0.000004585 -0.000016349 62 6 0.003064270 -0.006294649 0.007035113 63 1 0.000001722 0.000008835 0.000002886 64 6 -0.001968559 -0.005359367 0.012118314 65 1 -0.000002196 0.000003242 0.000006596 66 1 0.000000825 0.000008410 0.000003463 67 6 -0.025255837 -0.019991235 0.011501396 68 7 0.076321652 -0.025649979 -0.003935849 69 6 -0.021690658 0.021515922 -0.006943210 70 1 -0.000008343 -0.000004346 0.000004837 71 7 0.003838045 0.002441592 0.001418663 72 1 0.000015572 0.000036852 0.000046597 73 6 -0.017365277 0.018805583 -0.012809733 74 1 0.000000070 -0.000009619 -0.000012942 75 6 0.003583141 -0.009329683 -0.019054662 76 8 0.001379522 0.000204763 0.005711485 77 7 -0.008783324 0.011049782 0.007242614 78 1 -0.000059742 -0.000056311 -0.000028157 79 6 -0.002459432 0.001673448 -0.000118570 80 1 -0.000027243 -0.000010347 0.000011893 81 1 -0.000042169 0.000031984 -0.000001153 82 1 0.000006915 -0.000081468 0.000044273 83 30 -0.009039374 0.046645781 0.019496279 84 6 0.020409157 0.022076022 -0.042001744 85 6 -0.014671611 0.006041468 0.025901339 86 6 -0.001162660 0.025582714 -0.002342494 87 6 0.011125505 -0.014671664 -0.015751206 88 6 0.001683396 -0.006374694 -0.001460719 89 6 -0.008314221 0.009575500 0.003530580 90 6 0.013975026 0.007955856 -0.025318993 91 6 0.010934874 -0.028467145 -0.012307663 92 6 -0.010969414 0.026539439 0.013928920 93 6 -0.006471405 -0.003137120 0.011387212 94 7 -0.256066045 -0.061207041 0.110203294 95 6 0.298590041 0.044647557 0.004072890 96 6 -0.047829203 0.006145649 -0.095702184 97 16 -0.052589378 0.069721710 0.104399831 98 8 0.003323060 -0.000739268 -0.025007526 99 8 0.008753436 0.000507787 -0.020665725 100 7 0.028725012 -0.116425657 -0.042959804 101 1 -0.000177654 -0.000040569 -0.000018408 102 1 0.000015348 0.000037205 0.000013572 103 1 0.000003403 -0.000015510 -0.000000335 104 1 -0.000024006 -0.000003748 0.000012095 105 1 -0.000011514 -0.000050817 -0.000029391 106 1 -0.000123315 0.000149509 -0.000005809 107 1 -0.000010754 0.000004141 0.000077928 108 1 -0.000001942 0.000000392 -0.000001007 109 1 -0.000002778 0.000000356 0.000001169 110 1 0.000000469 0.000002110 0.000005421 111 1 0.000002941 0.000008802 -0.000003859 112 1 0.000001204 -0.000001258 -0.000002808 113 1 0.000015802 0.000012258 -0.000036260 ------------------------------------------------------------------- Cartesian Forces: Max 0.298590041 RMS 0.028088730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298529169 RMS 0.022111580 Search for a local minimum. Step number 27 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 Trust test= 1.45D+00 RLast= 1.45D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00031 0.00184 0.00858 0.00938 Eigenvalues --- 0.01351 0.01589 0.01640 0.01682 0.01781 Eigenvalues --- 0.01823 0.01826 0.01915 0.01946 0.01988 Eigenvalues --- 0.01996 0.02004 0.02013 0.02047 0.02077 Eigenvalues --- 0.02091 0.02106 0.02145 0.02187 0.02257 Eigenvalues --- 0.02281 0.02425 0.02427 0.02601 0.02778 Eigenvalues --- 0.02859 0.04123 0.04197 0.04663 0.04845 Eigenvalues --- 0.05716 0.05721 0.05857 0.05887 0.05954 Eigenvalues --- 0.06213 0.06666 0.06902 0.06983 0.07073 Eigenvalues --- 0.07394 0.07470 0.07492 0.07545 0.07576 Eigenvalues --- 0.07639 0.07788 0.08169 0.08325 0.08978 Eigenvalues --- 0.09293 0.09342 0.09480 0.09622 0.09708 Eigenvalues --- 0.09718 0.09754 0.10192 0.15238 0.15519 Eigenvalues --- 0.15689 0.15706 0.15776 0.15836 0.15857 Eigenvalues --- 0.15902 0.15943 0.15953 0.15957 0.15968 Eigenvalues --- 0.15969 0.15973 0.15990 0.15995 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16013 0.16021 0.16073 0.16130 0.16891 Eigenvalues --- 0.17207 0.18372 0.26865 0.34611 0.34649 Eigenvalues --- 0.34673 0.34705 0.34730 0.34770 0.34781 Eigenvalues --- 0.34788 0.34792 0.34797 0.34807 0.34810 Eigenvalues --- 0.34818 0.34823 0.34839 0.34840 0.34856 Eigenvalues --- 0.34870 0.34974 0.35005 0.35043 0.35117 Eigenvalues --- 0.35710 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36394 0.38746 0.40236 0.41169 0.45748 Eigenvalues --- 0.45831 0.45895 0.45945 0.45949 0.45973 Eigenvalues --- 0.46017 0.46438 0.53319 0.53355 0.53370 Eigenvalues --- 0.53371 0.53387 0.53404 0.53425 0.53438 Eigenvalues --- 0.53443 0.53763 0.547351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.93325518D-06. Quartic linear search produced a step of 0.89496. Iteration 1 RMS(Cart)= 0.00990336 RMS(Int)= 0.00024933 Iteration 2 RMS(Cart)= 0.00025746 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00063 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00223 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00330 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01736 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03423 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02732 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00424 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00628 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00737 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01661 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02729 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01339 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01067 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00717 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01106 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01538 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00579 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03724 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01575 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00429 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02967 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02852 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01375 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00861 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00338 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00130 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02513 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02121 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 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0.00004 3.12892 D141 -3.13252 -0.00196 -0.00004 0.00001 -0.00004 -3.13256 D142 -0.00442 0.00257 0.00000 0.00000 0.00000 -0.00442 D143 0.01335 0.00565 -0.00004 0.00001 -0.00004 0.01332 D144 -3.12774 -0.00109 -0.00004 0.00001 -0.00004 -3.12778 D145 3.14158 0.00204 -0.00002 -0.00002 -0.00004 3.14154 D146 -0.00089 -0.02603 -0.00002 -0.00002 -0.00004 -0.00092 D147 3.13536 0.01119 -0.00001 0.00002 0.00001 3.13537 D148 -3.14114 -0.01120 0.00002 0.00002 0.00004 -3.14110 D149 -0.00662 -0.01208 0.00001 0.00004 0.00005 -0.00658 D150 3.12824 -0.00064 0.00000 0.00004 0.00004 3.12828 D151 -3.13512 -0.00117 0.00001 -0.00002 -0.00001 -3.13513 D152 -0.00630 0.00024 0.00001 0.00002 0.00003 -0.00627 D153 0.01332 -0.00003 0.00000 -0.00004 -0.00004 0.01328 D154 -3.12869 -0.00038 0.00000 -0.00004 -0.00004 -3.12873 D155 -0.93447 0.01011 -0.00282 0.00089 -0.00193 -0.93640 D156 1.22247 0.01010 -0.00295 0.00091 -0.00204 1.22043 D157 -2.97467 0.01011 -0.00287 0.00095 -0.00191 -2.97659 D158 3.01293 -0.01000 -0.00282 0.00089 -0.00193 3.01100 D159 -1.11331 -0.01000 -0.00295 0.00091 -0.00204 -1.11536 D160 0.97273 -0.01000 -0.00287 0.00095 -0.00191 0.97081 D161 -1.27667 0.00910 0.00223 -0.00076 0.00147 -1.27520 D162 0.87457 0.00910 0.00213 -0.00075 0.00137 0.87595 D163 2.92291 0.00911 0.00205 -0.00074 0.00132 2.92423 D164 1.06141 -0.00914 0.00223 -0.00076 0.00147 1.06288 D165 -3.07053 -0.00914 0.00213 -0.00075 0.00137 -3.06915 D166 -1.02219 -0.00914 0.00205 -0.00074 0.00132 -1.02087 D167 1.63479 0.00208 0.00035 0.00343 0.00378 1.63857 D168 -2.56219 -0.02939 0.00035 0.00343 0.00378 -2.55841 D169 -0.45054 0.02943 0.00035 0.00343 0.00378 -0.44677 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.104375 0.001800 NO RMS Displacement 0.009905 0.001200 NO Predicted change in Energy=-2.267537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.940489 5.844264 -2.782145 2 6 0 1.083914 5.528994 -2.183111 3 1 0 1.398524 5.082541 -1.240971 4 1 0 0.498379 6.427015 -1.948273 5 6 0 0.240867 4.592444 -3.046090 6 8 0 0.255597 4.694915 -4.279187 7 7 0 -0.429506 3.639262 -2.403802 8 1 0 -0.454015 3.646476 -1.386339 9 6 0 -1.277514 2.669974 -3.092858 10 1 0 -1.677657 3.149656 -3.993651 11 6 0 -0.463345 1.441258 -3.514762 12 1 0 -1.088809 0.718173 -4.050251 13 1 0 0.293689 1.780112 -4.229976 14 6 0 0.213731 0.759387 -2.339751 15 7 0 1.434225 1.163450 -1.990400 16 1 0 1.947300 1.905579 -2.449754 17 6 0 1.874846 0.487844 -0.896477 18 1 0 2.811374 0.626933 -0.380556 19 7 0 0.895533 -0.381215 -0.535033 20 6 0 -0.149727 -0.239968 -1.409573 21 1 0 -1.049894 -0.833368 -1.392961 22 6 0 -2.408390 2.259787 -2.156635 23 8 0 -2.467372 2.711080 -1.011439 24 7 0 -3.304118 1.409925 -2.644131 25 1 0 -3.186832 0.985432 -3.554252 26 6 0 -4.447410 0.960754 -1.860860 27 1 0 -4.308101 1.325240 -0.840984 28 1 0 -5.374875 1.408663 -2.245045 29 6 0 -4.563993 -0.556603 -1.904296 30 8 0 -3.905862 -1.217238 -2.706417 31 7 0 -5.418985 -1.085374 -1.035681 32 1 0 -6.035122 -0.504927 -0.471440 33 6 0 -5.756634 -2.507687 -0.970731 34 1 0 -5.442056 -2.976197 -1.906523 35 6 0 -5.141017 -3.197721 0.250747 36 1 0 -5.540781 -2.714219 1.148108 37 1 0 -5.467870 -4.244656 0.285291 38 6 0 -3.633821 -3.135953 0.251452 39 7 0 -2.945431 -4.181448 -0.206770 40 1 0 -3.348999 -5.049665 -0.536188 41 6 0 -1.612555 -3.923631 -0.174410 42 1 0 -0.830800 -4.601366 -0.478114 43 7 0 -1.451412 -2.673219 0.322343 44 6 0 -2.684106 -2.157122 0.594862 45 1 0 -2.833334 -1.169465 0.998986 46 6 0 -7.271551 -2.417002 -0.809263 47 8 0 -7.756145 -1.569645 -0.056543 48 7 0 -8.022562 -3.219931 -1.551706 49 1 0 -7.595040 -3.862920 -2.202978 50 6 0 -9.476198 -3.160247 -1.462264 51 1 0 -9.804260 -3.360357 -0.438739 52 1 0 -9.836239 -2.168049 -1.749010 53 1 0 -9.901377 -3.908732 -2.132572 54 1 0 -5.003019 2.660262 2.186844 55 6 0 -4.361948 3.462583 1.805991 56 1 0 -4.268243 3.378773 0.720228 57 1 0 -4.851080 4.408150 2.056875 58 6 0 -3.022775 3.407776 2.532685 59 8 0 -2.967099 3.565240 3.757234 60 7 0 -1.947863 3.196509 1.780180 61 1 0 -2.036056 3.116268 0.770539 62 6 0 -0.607648 3.138267 2.347130 63 1 0 -0.733564 3.342843 3.413499 64 6 0 0.012089 1.754096 2.143822 65 1 0 -0.025139 1.497956 1.082784 66 1 0 1.074151 1.756773 2.422700 67 6 0 -0.686809 0.678933 2.939188 68 7 0 -0.508738 -0.587409 2.575570 69 6 0 -1.251576 -1.419736 3.355930 70 1 0 -1.263175 -2.497069 3.331595 71 7 0 -1.921069 -0.652353 4.241056 72 1 0 -2.513415 -0.979316 4.992947 73 6 0 -1.593631 0.654624 4.017631 74 1 0 -2.048542 1.467176 4.566593 75 6 0 0.300981 4.168436 1.712141 76 8 0 0.529680 4.136452 0.492767 77 7 0 0.781983 5.104386 2.525031 78 1 0 0.551113 5.070346 3.507636 79 6 0 1.705817 6.126861 2.054795 80 1 0 1.284795 6.641043 1.187171 81 1 0 1.869908 6.848881 2.856196 82 1 0 2.666211 5.687358 1.765059 83 30 0 0.138765 -1.709229 0.925105 84 6 0 4.044558 -2.121790 0.365508 85 6 0 3.533290 -2.708681 -0.808921 86 6 0 4.334279 -2.728628 -1.946643 87 6 0 5.620468 -2.174113 -1.918878 88 6 0 6.198496 -1.569247 -0.778523 89 6 0 7.513898 -0.996856 -0.730932 90 6 0 7.962822 -0.426251 0.474992 91 6 0 7.162582 -0.400723 1.629275 92 6 0 5.874999 -0.965095 1.571746 93 6 0 5.370034 -1.552583 0.388719 94 7 0 8.391685 -1.018696 -1.983433 95 6 0 8.768493 -2.149138 -2.206023 96 6 0 7.892039 -0.184381 -2.895771 97 16 0 3.095542 -2.074074 1.790572 98 8 0 2.886877 -0.648924 2.192261 99 8 0 3.805844 -2.819069 2.876850 100 7 0 1.772135 -2.718311 1.526456 101 1 0 1.780503 -3.699996 1.784826 102 1 0 6.963919 -0.499957 -3.418245 103 1 0 7.688855 0.806040 -2.472983 104 1 0 8.626793 -0.022125 -3.705290 105 1 0 9.268636 -2.634389 -1.350201 106 1 0 8.031221 -2.926662 -2.557822 107 1 0 9.542663 -2.182061 -3.006525 108 1 0 5.273788 -0.950883 2.468620 109 1 0 7.529715 0.038783 2.550273 110 1 0 8.962651 0.000893 0.486206 111 1 0 6.186824 -2.237571 -2.835482 112 1 0 3.976389 -3.180452 -2.867097 113 1 0 2.540147 -3.139861 -0.801930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480264 0.0253557 0.0225010 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.4017350783 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21869830 A.U. after 8 cycles Convg = 0.4189D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000026331 0.000068604 0.000042523 2 6 -0.002100977 -0.003164858 -0.003978982 3 1 0.000069170 0.000071664 -0.000020962 4 1 0.000055923 0.000025494 -0.000067656 5 6 -0.012006082 0.037322395 -0.027167845 6 8 0.002139377 -0.007834185 0.006772500 7 7 0.015511817 -0.029324531 0.017677660 8 1 -0.000008431 0.000001937 -0.000011458 9 6 -0.010787672 0.007371467 0.003285029 10 1 -0.000002025 0.000011912 0.000000519 11 6 0.015976531 0.001206690 0.005725045 12 1 0.000005943 0.000002245 -0.000003886 13 1 0.000007289 -0.000001754 -0.000005821 14 6 0.009789213 -0.045179960 -0.016070786 15 7 -0.000730733 0.036636514 0.027021911 16 1 0.000007110 -0.000000972 -0.000001436 17 6 0.010198254 -0.034958627 0.005181129 18 1 0.000039745 0.000008062 -0.000005316 19 7 -0.000123632 0.001658334 0.006149719 20 6 -0.021170334 0.031064610 -0.036368251 21 1 -0.000053300 -0.000014698 0.000027825 22 6 -0.016303791 0.016865006 0.005552370 23 8 -0.001641626 -0.004547329 0.004271352 24 7 0.010114300 -0.026017109 -0.005464621 25 1 0.000022702 -0.000001914 0.000012658 26 6 -0.004494281 0.004310962 -0.003501409 27 1 0.000000852 -0.000003030 0.000001641 28 1 -0.000004360 -0.000001124 0.000003643 29 6 0.004011182 0.020502050 -0.014933310 30 8 0.004155612 0.002972977 -0.000237824 31 7 0.003857160 -0.007537092 0.018874468 32 1 0.000021818 -0.000010289 0.000024200 33 6 -0.017499011 -0.001542415 -0.009598585 34 1 -0.000001860 0.000008380 0.000002374 35 6 -0.004630026 0.010267254 0.007986717 36 1 0.000002938 -0.000005756 0.000004193 37 1 -0.000000480 -0.000003829 0.000007113 38 6 -0.044785274 -0.012758230 0.004695120 39 7 0.037012148 0.027580174 -0.001031558 40 1 0.000003601 0.000001741 0.000010376 41 6 -0.027165857 0.000522271 0.004259091 42 1 -0.000002744 0.000003804 -0.000028105 43 7 0.023311171 0.002063173 -0.002178044 44 6 0.022055429 -0.032996853 -0.009054985 45 1 0.000001783 0.000007607 0.000016630 46 6 -0.007375685 -0.004793573 0.001659638 47 8 0.000728979 0.001027766 0.005885687 48 7 0.014007249 -0.011826167 -0.007186581 49 1 0.000024228 -0.000020064 0.000011933 50 6 0.000818095 -0.003852246 -0.002078519 51 1 0.000013366 0.000024780 -0.000005234 52 1 0.000032621 0.000031892 -0.000015193 53 1 0.000007825 -0.000024591 -0.000018410 54 1 -0.000031706 0.000012661 0.000019155 55 6 0.000711048 0.002010934 0.000122471 56 1 -0.000020164 0.000006573 0.000000433 57 1 -0.000020905 -0.000000581 -0.000025077 58 6 -0.020109157 -0.024651725 0.012705410 59 8 0.002881649 -0.001270443 0.001486040 60 7 0.012758583 0.025307817 -0.012388344 61 1 -0.000005903 0.000004803 -0.000011242 62 6 0.003094710 -0.006277289 0.006996838 63 1 0.000000999 0.000003159 0.000002803 64 6 -0.001956523 -0.005353083 0.012130073 65 1 -0.000002365 0.000004421 0.000004906 66 1 0.000001653 0.000007292 0.000001513 67 6 -0.025258183 -0.019994987 0.011520900 68 7 0.076323739 -0.025678016 -0.003948651 69 6 -0.021713743 0.021502471 -0.006974302 70 1 -0.000003487 0.000019126 0.000029362 71 7 0.003840781 0.002439360 0.001422276 72 1 0.000012445 0.000031346 0.000038502 73 6 -0.017357720 0.018836174 -0.012786977 74 1 -0.000002851 -0.000024983 -0.000023438 75 6 0.003425548 -0.009371217 -0.018868085 76 8 0.001441764 0.000120243 0.005945283 77 7 -0.008649413 0.011012041 0.007246764 78 1 -0.000081090 -0.000088380 -0.000051211 79 6 -0.002467259 0.001689583 -0.000191785 80 1 -0.000017030 -0.000011383 0.000015803 81 1 -0.000037596 0.000036471 0.000004968 82 1 0.000003512 -0.000070283 0.000052393 83 30 -0.009033054 0.046657322 0.019477121 84 6 0.020405081 0.022064962 -0.042012895 85 6 -0.014664834 0.006024183 0.025916698 86 6 -0.001160983 0.025573882 -0.002352875 87 6 0.011128403 -0.014669482 -0.015762648 88 6 0.001687563 -0.006374471 -0.001463709 89 6 -0.008317076 0.009602180 0.003539266 90 6 0.013976236 0.007959422 -0.025314211 91 6 0.010927526 -0.028462749 -0.012297664 92 6 -0.010975481 0.026534613 0.013934212 93 6 -0.006477254 -0.003137898 0.011389127 94 7 -0.256065869 -0.061191044 0.110165247 95 6 0.298554396 0.044614761 0.004128660 96 6 -0.047862259 0.006127402 -0.095665861 97 16 -0.052592142 0.069720355 0.104374373 98 8 0.003297098 -0.000696554 -0.025004283 99 8 0.008753962 0.000487069 -0.020646473 100 7 0.028781771 -0.116466789 -0.042914086 101 1 -0.000201085 0.000001764 -0.000061322 102 1 0.000024000 0.000015934 -0.000010180 103 1 -0.000002571 -0.000016537 -0.000000876 104 1 -0.000024087 0.000012576 -0.000001555 105 1 0.000001605 -0.000048168 -0.000005467 106 1 -0.000094694 0.000122407 -0.000030601 107 1 0.000010945 0.000046615 0.000061069 108 1 0.000002451 0.000008470 -0.000007840 109 1 0.000003377 -0.000004111 -0.000007775 110 1 0.000001229 -0.000006238 0.000002681 111 1 -0.000000075 0.000002811 0.000004149 112 1 -0.000003013 0.000002444 0.000007397 113 1 0.000015920 0.000024197 -0.000044748 ------------------------------------------------------------------- Cartesian Forces: Max 0.298554396 RMS 0.028086218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298556524 RMS 0.022111554 Search for a local minimum. Step number 28 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 Trust test= 1.65D+00 RLast= 1.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00008 0.00029 0.00177 0.00782 0.00938 Eigenvalues --- 0.01375 0.01588 0.01631 0.01679 0.01781 Eigenvalues --- 0.01822 0.01826 0.01918 0.01946 0.01988 Eigenvalues --- 0.02002 0.02012 0.02020 0.02046 0.02083 Eigenvalues --- 0.02091 0.02144 0.02161 0.02189 0.02255 Eigenvalues --- 0.02278 0.02424 0.02427 0.02618 0.02778 Eigenvalues --- 0.02932 0.04184 0.04244 0.04664 0.04846 Eigenvalues --- 0.05716 0.05721 0.05857 0.05888 0.05955 Eigenvalues --- 0.06213 0.06654 0.06900 0.06942 0.07081 Eigenvalues --- 0.07383 0.07460 0.07484 0.07545 0.07573 Eigenvalues --- 0.07635 0.07753 0.08171 0.08324 0.08982 Eigenvalues --- 0.09294 0.09342 0.09480 0.09623 0.09708 Eigenvalues --- 0.09719 0.09755 0.10192 0.15229 0.15519 Eigenvalues --- 0.15668 0.15704 0.15789 0.15833 0.15853 Eigenvalues --- 0.15904 0.15942 0.15952 0.15958 0.15968 Eigenvalues --- 0.15969 0.15972 0.15990 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16018 0.16048 0.16093 0.16140 0.16895 Eigenvalues --- 0.17081 0.18117 0.26860 0.34568 0.34620 Eigenvalues --- 0.34673 0.34704 0.34729 0.34769 0.34779 Eigenvalues --- 0.34788 0.34792 0.34799 0.34808 0.34811 Eigenvalues --- 0.34820 0.34832 0.34839 0.34848 0.34863 Eigenvalues --- 0.34875 0.34927 0.35005 0.35043 0.35117 Eigenvalues --- 0.35710 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36398 0.39196 0.40229 0.40808 0.45748 Eigenvalues --- 0.45831 0.45895 0.45943 0.45949 0.45975 Eigenvalues --- 0.46014 0.46438 0.53320 0.53356 0.53370 Eigenvalues --- 0.53371 0.53389 0.53403 0.53426 0.53438 Eigenvalues --- 0.53444 0.53897 0.543611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.45354324D-06. Quartic linear search produced a step of 0.81614. Iteration 1 RMS(Cart)= 0.00911098 RMS(Int)= 0.00021269 Iteration 2 RMS(Cart)= 0.00021952 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00067 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00204 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00371 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01735 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03417 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02719 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00420 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00625 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00737 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01663 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02731 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01337 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01067 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00716 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01105 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01537 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00578 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03724 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01575 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00429 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02967 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02852 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01374 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00861 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00337 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00132 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02513 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03445 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01332 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01546 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00304 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00063 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00207 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00680 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02604 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00496 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00550 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00294 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02039 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00403 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00205 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00148 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00356 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01049 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01612 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01593 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00089 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00636 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00920 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01086 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00907 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03781 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01359 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00373 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03001 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02983 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00044 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01961 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00441 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00326 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02076 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00497 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00435 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01644 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00900 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00551 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00411 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00076 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00086 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00100 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00618 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01076 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01191 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00871 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00259 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00441 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01147 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02443 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01496 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01383 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07223 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02311 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00292 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01366 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01264 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01034 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00030 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00741 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00343 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01751 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01717 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01349 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00692 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00465 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 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-0.00004 0.00002 -0.00002 -2.75788 D69 -0.03842 0.00085 0.00015 -0.00005 0.00009 -0.03832 D70 -3.14019 -0.00015 0.00015 -0.00005 0.00009 -3.14009 D71 0.04698 -0.00007 -0.00013 0.00013 0.00000 0.04698 D72 3.13954 0.00015 -0.00013 0.00013 0.00000 3.13954 D73 3.12957 -0.00053 -0.00019 0.00022 0.00003 3.12960 D74 -0.01338 0.00017 -0.00034 0.00027 -0.00006 -0.01344 D75 3.14135 0.00054 -0.00015 0.00005 -0.00009 3.14125 D76 -3.13015 0.00008 0.00019 -0.00022 -0.00003 -3.13018 D77 -0.17738 -0.00061 0.00019 -0.00022 -0.00003 -0.17741 D78 -3.13892 -0.00016 0.00012 -0.00012 0.00000 -3.13892 D79 0.16391 0.00021 0.00012 -0.00012 0.00000 0.16391 D80 -0.49811 0.00055 -0.00108 -0.00072 -0.00180 -0.49991 D81 2.43807 -0.00104 -0.00108 -0.00072 -0.00180 2.43627 D82 -0.00560 0.00228 0.00133 0.00100 0.00233 -0.00327 D83 3.07204 0.00135 0.00133 0.00100 0.00233 3.07437 D84 -1.02489 -0.00123 -0.01591 -0.00157 -0.01748 -1.04238 D85 1.06384 -0.00122 -0.01588 -0.00155 -0.01744 1.04640 D86 -3.12187 -0.00124 -0.01609 -0.00168 -0.01777 -3.13965 D87 2.14419 0.00124 -0.01723 -0.00256 -0.01979 2.12440 D88 -2.05026 0.00124 -0.01720 -0.00254 -0.01974 -2.07001 D89 0.04721 0.00123 -0.01741 -0.00267 -0.02008 0.02713 D90 -1.07496 0.00090 0.00458 0.00242 0.00700 -1.06796 D91 2.07606 -0.00086 0.00458 0.00242 0.00700 2.08306 D92 3.07085 0.00088 0.00407 0.00218 0.00625 3.07710 D93 -0.06131 -0.00088 0.00407 0.00218 0.00625 -0.05506 D94 0.94851 0.00090 0.00456 0.00239 0.00695 0.95546 D95 -2.18365 -0.00087 0.00456 0.00239 0.00695 -2.17670 D96 0.04114 -0.00028 -0.00051 0.00008 -0.00043 0.04071 D97 -3.09076 -0.00230 -0.00051 0.00008 -0.00043 -3.09119 D98 -0.04351 -0.00270 -0.00008 0.00002 -0.00007 -0.04358 D99 3.04502 -0.00033 0.00041 -0.00006 0.00035 3.04538 D100 -1.15588 -0.00060 0.00050 -0.00008 0.00042 -1.15546 D101 0.95290 -0.00249 0.00050 -0.00008 0.00042 0.95332 D102 0.94473 -0.00523 -0.00003 0.00002 0.00000 0.94473 D103 2.98154 -0.00450 0.00000 0.00002 0.00001 2.98155 D104 2.97629 -0.00088 0.00006 0.00006 0.00011 2.97640 D105 -1.27009 -0.00014 0.00008 0.00005 0.00013 -1.26997 D106 0.85487 0.00005 0.00008 0.00003 0.00011 0.85499 D107 -1.19215 0.00223 -0.00003 0.00002 0.00000 -1.19216 D108 0.84465 0.00297 0.00000 0.00002 0.00001 0.84466 D109 -3.09608 -0.00044 0.00000 -0.00005 -0.00005 -3.09613 D110 0.00832 0.00448 0.00000 -0.00005 -0.00005 0.00828 D111 0.69338 -0.00116 -0.00001 -0.00002 -0.00003 0.69335 D112 -2.38848 -0.00160 -0.00001 -0.00002 -0.00003 -2.38851 D113 -1.32067 -0.00202 0.00000 -0.00002 -0.00002 -1.32069 D114 1.88066 -0.00246 0.00000 -0.00002 -0.00002 1.88064 D115 0.01559 0.00055 -0.00058 0.00021 -0.00037 0.01523 D116 -3.07118 0.00049 -0.00058 0.00021 -0.00037 -3.07155 D117 -3.07292 0.00197 -0.00119 0.00013 -0.00107 -3.07399 D118 0.31061 -0.00322 -0.00119 0.00013 -0.00107 0.30955 D119 2.38026 0.00896 0.00021 0.00013 0.00034 2.38060 D120 -1.11746 0.01901 0.00021 0.00013 0.00034 -1.11712 D121 -3.07095 -0.00009 0.00025 0.00063 0.00088 -3.07007 D122 0.00405 -0.00046 0.00142 0.00051 0.00193 0.00597 D123 3.07106 0.00020 0.00117 -0.00012 0.00105 3.07211 D124 3.07891 0.00018 0.00052 -0.00019 0.00033 3.07924 D125 3.07427 -0.00171 -0.00024 -0.00062 -0.00086 3.07341 D126 -0.13575 0.00084 0.00028 -0.00081 -0.00053 -0.13628 D127 0.03375 -0.00216 -0.00012 -0.00262 -0.00274 0.03101 D128 3.13686 0.00316 -0.00012 -0.00262 -0.00274 3.13412 D129 0.93606 -0.00038 0.02167 0.00190 0.02357 0.95962 D130 3.02478 -0.00036 0.02188 0.00207 0.02395 3.04873 D131 -1.16040 -0.00038 0.02152 0.00185 0.02338 -1.13702 D132 -2.27850 0.00037 0.02179 0.00450 0.02629 -2.25221 D133 -0.18978 0.00038 0.02199 0.00468 0.02667 -0.16310 D134 1.90823 0.00036 0.02164 0.00446 0.02610 1.93433 D135 3.12998 -0.00061 -0.00013 -0.00002 -0.00016 3.12982 D136 -0.01214 0.00105 -0.00013 -0.00002 -0.00016 -0.01230 D137 3.13216 0.00060 0.00003 -0.00002 0.00001 3.13217 D138 -3.13006 0.00046 0.00014 0.00002 0.00016 -3.12990 D139 0.00314 0.00000 0.00017 0.00000 0.00017 0.00331 D140 3.12892 0.00212 0.00003 -0.00003 0.00000 3.12891 D141 -3.13256 -0.00195 -0.00003 0.00002 -0.00001 -3.13257 D142 -0.00442 0.00257 0.00000 -0.00001 -0.00001 -0.00443 D143 0.01332 0.00565 -0.00003 0.00004 0.00000 0.01332 D144 -3.12778 -0.00109 -0.00003 0.00004 0.00000 -3.12778 D145 3.14154 0.00204 -0.00003 0.00000 -0.00003 3.14151 D146 -0.00092 -0.02603 -0.00003 0.00000 -0.00003 -0.00095 D147 3.13537 0.01119 0.00001 0.00002 0.00002 3.13539 D148 -3.14110 -0.01120 0.00003 0.00000 0.00003 -3.14107 D149 -0.00658 -0.01208 0.00004 0.00002 0.00006 -0.00652 D150 3.12828 -0.00064 0.00003 0.00002 0.00006 3.12834 D151 -3.13513 -0.00117 -0.00001 -0.00002 -0.00002 -3.13515 D152 -0.00627 0.00024 0.00003 0.00001 0.00003 -0.00623 D153 0.01328 -0.00003 -0.00003 -0.00002 -0.00006 0.01322 D154 -3.12873 -0.00038 -0.00003 -0.00002 -0.00006 -3.12879 D155 -0.93640 0.01011 -0.00157 0.00129 -0.00028 -0.93668 D156 1.22043 0.01012 -0.00167 0.00133 -0.00034 1.22008 D157 -2.97659 0.01012 -0.00156 0.00132 -0.00024 -2.97683 D158 3.01100 -0.01000 -0.00157 0.00129 -0.00028 3.01072 D159 -1.11536 -0.00999 -0.00167 0.00133 -0.00034 -1.11570 D160 0.97081 -0.00999 -0.00156 0.00132 -0.00024 0.97057 D161 -1.27520 0.00910 0.00120 -0.00092 0.00028 -1.27493 D162 0.87595 0.00910 0.00112 -0.00088 0.00024 0.87618 D163 2.92423 0.00910 0.00108 -0.00087 0.00021 2.92444 D164 1.06288 -0.00915 0.00120 -0.00092 0.00028 1.06316 D165 -3.06915 -0.00915 0.00112 -0.00088 0.00024 -3.06892 D166 -1.02087 -0.00915 0.00108 -0.00087 0.00021 -1.02066 D167 1.63857 0.00205 0.00308 0.00206 0.00514 1.64370 D168 -2.55841 -0.02940 0.00308 0.00206 0.00514 -2.55328 D169 -0.44677 0.02939 0.00308 0.00206 0.00514 -0.44163 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.095082 0.001800 NO RMS Displacement 0.009112 0.001200 NO Predicted change in Energy=-2.111600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.967804 5.802300 -2.763213 2 6 0 1.083956 5.529096 -2.182780 3 1 0 1.356980 5.104276 -1.218370 4 1 0 0.518004 6.451189 -1.999001 5 6 0 0.240905 4.592602 -3.045816 6 8 0 0.255640 4.695143 -4.278907 7 7 0 -0.429477 3.639388 -2.403585 8 1 0 -0.454149 3.646434 -1.386209 9 6 0 -1.277491 2.670146 -3.092699 10 1 0 -1.677503 3.149952 -3.993491 11 6 0 -0.463329 1.441448 -3.514671 12 1 0 -1.088825 0.718405 -4.050162 13 1 0 0.293719 1.780388 -4.229827 14 6 0 0.213738 0.759504 -2.339698 15 7 0 1.434233 1.163538 -1.990320 16 1 0 1.947238 1.905840 -2.449479 17 6 0 1.874846 0.487866 -0.896433 18 1 0 2.811390 0.626907 -0.380527 19 7 0 0.895526 -0.381206 -0.535043 20 6 0 -0.149730 -0.239901 -1.409578 21 1 0 -1.049931 -0.833250 -1.393016 22 6 0 -2.408372 2.259914 -2.156504 23 8 0 -2.467355 2.711141 -1.011282 24 7 0 -3.304105 1.410086 -2.644051 25 1 0 -3.187539 0.986861 -3.554843 26 6 0 -4.447403 0.960879 -1.860809 27 1 0 -4.308135 1.325362 -0.840945 28 1 0 -5.374887 1.408718 -2.245034 29 6 0 -4.563998 -0.556475 -1.904333 30 8 0 -3.905869 -1.217069 -2.706490 31 7 0 -5.418996 -1.085289 -1.035751 32 1 0 -6.034724 -0.504953 -0.470976 33 6 0 -5.756656 -2.507603 -0.970884 34 1 0 -5.442024 -2.976042 -1.906684 35 6 0 -5.141048 -3.197712 0.250556 36 1 0 -5.540816 -2.714317 1.147973 37 1 0 -5.467882 -4.244660 0.285017 38 6 0 -3.633852 -3.135955 0.251270 39 7 0 -2.945468 -4.181430 -0.207010 40 1 0 -3.349033 -5.049600 -0.536554 41 6 0 -1.612590 -3.923624 -0.174631 42 1 0 -0.830798 -4.601298 -0.478382 43 7 0 -1.451440 -2.673242 0.322194 44 6 0 -2.684131 -2.157151 0.594739 45 1 0 -2.833414 -1.169526 0.998921 46 6 0 -7.271573 -2.416916 -0.809416 47 8 0 -7.756162 -1.569598 -0.056648 48 7 0 -8.022587 -3.219797 -1.551908 49 1 0 -7.595060 -3.864198 -2.201784 50 6 0 -9.476223 -3.160107 -1.462466 51 1 0 -9.806303 -3.377631 -0.443021 52 1 0 -9.833775 -2.162429 -1.732274 53 1 0 -9.901775 -3.896079 -2.146276 54 1 0 -5.005438 2.664678 2.192130 55 6 0 -4.361934 3.462497 1.806186 56 1 0 -4.268738 3.372510 0.720880 57 1 0 -4.847941 4.411226 2.051434 58 6 0 -3.022764 3.407638 2.532881 59 8 0 -2.967090 3.565031 3.757438 60 7 0 -1.947851 3.196406 1.780367 61 1 0 -2.036096 3.115849 0.770734 62 6 0 -0.607638 3.138121 2.347318 63 1 0 -0.733453 3.342695 3.413691 64 6 0 0.012089 1.753958 2.143932 65 1 0 -0.025124 1.497845 1.082890 66 1 0 1.074151 1.756621 2.422830 67 6 0 -0.686820 0.678754 2.939234 68 7 0 -0.508757 -0.587569 2.575544 69 6 0 -1.251603 -1.419935 3.355854 70 1 0 -1.263964 -2.497236 3.330926 71 7 0 -1.921094 -0.652598 4.241021 72 1 0 -2.512872 -0.979676 4.993316 73 6 0 -1.593645 0.654390 4.017673 74 1 0 -2.048324 1.466897 4.566880 75 6 0 0.301001 4.168320 1.712391 76 8 0 0.529703 4.136404 0.493016 77 7 0 0.782007 5.104220 2.525336 78 1 0 0.549195 5.071496 3.507518 79 6 0 1.705850 6.126714 2.055162 80 1 0 1.275909 6.658119 1.202190 81 1 0 1.888975 6.835056 2.864588 82 1 0 2.657330 5.683239 1.743551 83 30 0 0.138743 -1.709299 0.925017 84 6 0 4.044535 -2.121857 0.365408 85 6 0 3.533266 -2.708677 -0.809057 86 6 0 4.334258 -2.728564 -1.946777 87 6 0 5.620452 -2.174060 -1.918976 88 6 0 6.198481 -1.569264 -0.778584 89 6 0 7.513887 -0.996886 -0.730956 90 6 0 7.962811 -0.426353 0.475001 91 6 0 7.162567 -0.400886 1.629284 92 6 0 5.874981 -0.965245 1.571718 93 6 0 5.370015 -1.552661 0.388656 94 7 0 8.391678 -1.018660 -1.983456 95 6 0 8.768478 -2.149092 -2.206110 96 6 0 7.892040 -0.184289 -2.895748 97 16 0 3.095514 -2.074215 1.790472 98 8 0 2.886859 -0.649087 2.192242 99 8 0 3.805808 -2.819278 2.876710 100 7 0 1.772103 -2.718427 1.526315 101 1 0 1.779002 -3.698919 1.789100 102 1 0 6.963818 -0.499677 -3.418028 103 1 0 7.689091 0.806176 -2.472947 104 1 0 8.626697 -0.022173 -3.705332 105 1 0 9.268852 -2.634266 -1.350407 106 1 0 8.031210 -2.926514 -2.557581 107 1 0 9.542407 -2.181989 -3.006719 108 1 0 5.273741 -0.951033 2.468582 109 1 0 7.529699 0.038588 2.550309 110 1 0 8.962658 0.000763 0.486270 111 1 0 6.186819 -2.237474 -2.835590 112 1 0 3.976359 -3.180331 -2.867265 113 1 0 2.540175 -3.139980 -0.802047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480258 0.0253556 0.0225009 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3776380685 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21870147 A.U. after 8 cycles Convg = 0.3936D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000026870 0.000063946 0.000047731 2 6 -0.002115158 -0.002955362 -0.004393176 3 1 0.000068234 0.000063714 -0.000006720 4 1 0.000056279 0.000020929 -0.000048668 5 6 -0.012039453 0.037217799 -0.027044307 6 8 0.002108126 -0.007792547 0.006780146 7 7 0.015542597 -0.029323834 0.017639507 8 1 -0.000014124 -0.000007371 -0.000011205 9 6 -0.010773176 0.007371712 0.003278339 10 1 -0.000003239 0.000009535 -0.000000480 11 6 0.015968743 0.001210632 0.005729282 12 1 0.000008156 0.000002252 -0.000006731 13 1 0.000010234 -0.000004640 -0.000008793 14 6 0.009786464 -0.045174622 -0.016067100 15 7 -0.000729819 0.036635718 0.027028259 16 1 0.000004109 -0.000002969 -0.000001283 17 6 0.010193547 -0.034954350 0.005173686 18 1 0.000038812 0.000006812 -0.000004891 19 7 -0.000112757 0.001651578 0.006161546 20 6 -0.021173207 0.031060103 -0.036372140 21 1 -0.000049150 -0.000013959 0.000030305 22 6 -0.016313180 0.016862392 0.005515156 23 8 -0.001624815 -0.004541820 0.004302003 24 7 0.010082175 -0.026007763 -0.005457459 25 1 0.000042994 0.000000885 0.000027051 26 6 -0.004480242 0.004302831 -0.003534648 27 1 0.000002709 -0.000003388 0.000006933 28 1 -0.000012049 0.000002160 0.000006519 29 6 0.004024235 0.020516976 -0.014923114 30 8 0.004147756 0.002956255 -0.000238809 31 7 0.003878517 -0.007532349 0.018889985 32 1 0.000009681 -0.000024490 0.000004410 33 6 -0.017509590 -0.001528813 -0.009601104 34 1 -0.000001732 0.000004801 -0.000003399 35 6 -0.004624350 0.010265362 0.007988076 36 1 0.000000687 -0.000005660 0.000002920 37 1 -0.000001493 -0.000003840 0.000008130 38 6 -0.044783977 -0.012757624 0.004694268 39 7 0.037014267 0.027583396 -0.001033475 40 1 0.000003062 0.000001137 0.000011850 41 6 -0.027166448 0.000530616 0.004258466 42 1 -0.000001008 0.000000356 -0.000027928 43 7 0.023303344 0.002061347 -0.002172670 44 6 0.022056521 -0.033006629 -0.009055993 45 1 0.000002406 0.000013572 0.000016938 46 6 -0.007341207 -0.004807220 0.001715202 47 8 0.000719001 0.001034242 0.005869290 48 7 0.014002799 -0.011819817 -0.007236131 49 1 0.000019159 -0.000014232 0.000019396 50 6 0.000836112 -0.003851273 -0.002060242 51 1 0.000000298 0.000023625 -0.000006741 52 1 0.000020050 0.000011553 -0.000022616 53 1 0.000002733 -0.000010611 -0.000014758 54 1 -0.000012715 0.000000265 0.000007986 55 6 0.000639023 0.002048122 0.000110987 56 1 -0.000004526 -0.000000035 0.000003739 57 1 -0.000008047 -0.000003287 -0.000005319 58 6 -0.020063840 -0.024691949 0.012727480 59 8 0.002859089 -0.001251841 0.001474002 60 7 0.012758193 0.025324369 -0.012401361 61 1 -0.000012621 0.000002467 -0.000003151 62 6 0.003116116 -0.006257990 0.006961345 63 1 0.000000530 -0.000002771 0.000002237 64 6 -0.001947199 -0.005344025 0.012140768 65 1 -0.000001872 0.000004347 0.000002149 66 1 0.000001806 0.000004432 -0.000000506 67 6 -0.025260753 -0.020001426 0.011533214 68 7 0.076324168 -0.025703900 -0.003961637 69 6 -0.021734584 0.021499219 -0.006991225 70 1 0.000002534 0.000037975 0.000046586 71 7 0.003845923 0.002441602 0.001436356 72 1 0.000006077 0.000017416 0.000020036 73 6 -0.017353763 0.018857908 -0.012771163 74 1 -0.000004494 -0.000031460 -0.000025646 75 6 0.003258534 -0.009427269 -0.018717767 76 8 0.001524025 0.000059824 0.006165207 77 7 -0.008558224 0.010950924 0.007244499 78 1 -0.000077534 -0.000093632 -0.000058481 79 6 -0.002486054 0.001697614 -0.000229552 80 1 -0.000004977 -0.000009136 0.000014429 81 1 -0.000017259 0.000026183 0.000009792 82 1 -0.000001679 -0.000035172 0.000039796 83 30 -0.009026267 0.046671469 0.019456906 84 6 0.020400519 0.022040172 -0.042026987 85 6 -0.014652538 0.006015142 0.025919557 86 6 -0.001163288 0.025574075 -0.002357333 87 6 0.011131347 -0.014664037 -0.015769180 88 6 0.001689162 -0.006376366 -0.001463614 89 6 -0.008316796 0.009609181 0.003538572 90 6 0.013977025 0.007962266 -0.025309958 91 6 0.010924003 -0.028461412 -0.012293301 92 6 -0.010980418 0.026532428 0.013935326 93 6 -0.006485761 -0.003141248 0.011393612 94 7 -0.256087694 -0.061180103 0.110165336 95 6 0.298497639 0.044623978 0.004170173 96 6 -0.047876838 0.006130352 -0.095634307 97 16 -0.052599800 0.069714520 0.104341340 98 8 0.003266436 -0.000637288 -0.025000196 99 8 0.008755888 0.000459012 -0.020620448 100 7 0.028791574 -0.116502020 -0.042887968 101 1 -0.000164627 0.000041365 -0.000084198 102 1 0.000031621 -0.000008464 -0.000030779 103 1 -0.000005720 -0.000016244 -0.000000583 104 1 -0.000019953 0.000027623 -0.000015439 105 1 0.000009318 -0.000043734 0.000014059 106 1 -0.000037963 0.000063381 -0.000057577 107 1 0.000029709 0.000082083 0.000032220 108 1 0.000005107 0.000012259 -0.000010638 109 1 0.000007019 -0.000006323 -0.000012232 110 1 0.000001587 -0.000010137 -0.000000546 111 1 -0.000002885 -0.000002208 0.000009081 112 1 -0.000005184 0.000004556 0.000012858 113 1 0.000011400 0.000025892 -0.000039371 ------------------------------------------------------------------- Cartesian Forces: Max 0.298497639 RMS 0.028083947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298582156 RMS 0.022111896 Search for a local minimum. Step number 29 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 Trust test= 1.50D+00 RLast= 1.54D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00006 0.00029 0.00172 0.00729 0.00941 Eigenvalues --- 0.01364 0.01589 0.01623 0.01677 0.01781 Eigenvalues --- 0.01820 0.01826 0.01917 0.01946 0.01987 Eigenvalues --- 0.01996 0.02004 0.02013 0.02048 0.02084 Eigenvalues --- 0.02090 0.02139 0.02160 0.02175 0.02251 Eigenvalues --- 0.02278 0.02420 0.02427 0.02606 0.02777 Eigenvalues --- 0.02935 0.04010 0.04191 0.04659 0.04850 Eigenvalues --- 0.05715 0.05722 0.05857 0.05894 0.05957 Eigenvalues --- 0.06213 0.06579 0.06718 0.06966 0.07075 Eigenvalues --- 0.07447 0.07454 0.07484 0.07546 0.07573 Eigenvalues --- 0.07632 0.07679 0.08174 0.08323 0.08978 Eigenvalues --- 0.09292 0.09342 0.09480 0.09622 0.09708 Eigenvalues --- 0.09719 0.09756 0.10194 0.15255 0.15519 Eigenvalues --- 0.15593 0.15706 0.15817 0.15828 0.15853 Eigenvalues --- 0.15905 0.15937 0.15951 0.15959 0.15967 Eigenvalues --- 0.15971 0.15971 0.15990 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16015 0.16061 0.16117 0.16242 0.16643 Eigenvalues --- 0.16899 0.17942 0.26860 0.34518 0.34617 Eigenvalues --- 0.34673 0.34704 0.34729 0.34766 0.34775 Eigenvalues --- 0.34788 0.34792 0.34799 0.34808 0.34811 Eigenvalues --- 0.34819 0.34832 0.34838 0.34852 0.34856 Eigenvalues --- 0.34867 0.34947 0.35005 0.35043 0.35117 Eigenvalues --- 0.35710 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36398 0.38879 0.40223 0.41031 0.45747 Eigenvalues --- 0.45833 0.45895 0.45944 0.45949 0.45976 Eigenvalues --- 0.46012 0.46437 0.53321 0.53356 0.53370 Eigenvalues --- 0.53371 0.53391 0.53401 0.53426 0.53438 Eigenvalues --- 0.53445 0.53613 0.544431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.07925685D-06. Quartic linear search produced a step of 1.03939. Iteration 1 RMS(Cart)= 0.01048765 RMS(Int)= 0.00029544 Iteration 2 RMS(Cart)= 0.00030493 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00069 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00186 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00408 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01735 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03410 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02706 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00416 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00622 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00738 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01664 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02733 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01334 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01066 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00716 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01103 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01537 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00578 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03723 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01574 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00428 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02966 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02853 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01373 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00860 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00337 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00134 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02513 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03445 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01331 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01547 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00302 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00062 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00209 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00679 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02603 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00495 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00551 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00295 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02040 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00402 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00204 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 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0.00327 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02076 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00497 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00435 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01644 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00901 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00550 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00411 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00077 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00086 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00100 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00617 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01075 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01190 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00872 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00260 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00442 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01148 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02443 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01497 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01383 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07223 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02313 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00292 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01367 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01266 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01034 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00031 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00740 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00344 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01751 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01717 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01349 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00682 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00466 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01193 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 0.00026 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00107 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00538 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01117 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.00888 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00437 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00248 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00200 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00058 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00097 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02769 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01156 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02194 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02044 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04033 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01498 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00917 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02625 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02434 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00339 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01135 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01510 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01504 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00143 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00630 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00354 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02667 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00782 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00872 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01534 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00436 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02656 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02618 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00868 0.00000 0.00000 0.00000 32.43904 X92 -11.77866 -0.00677 0.00000 0.00000 0.00000 -11.77866 Y92 7.37938 0.02668 0.00000 0.00000 0.00000 7.37938 Z92 32.09322 0.01500 0.00000 0.00000 0.00000 32.09322 X93 -10.41806 -0.00595 0.00000 0.00000 0.00000 -10.41806 Y93 6.47042 -0.00254 0.00000 0.00000 0.00000 6.47042 Z93 29.98051 0.01148 0.00000 0.00000 0.00000 29.98051 X94 -9.03667 -0.23951 0.00000 0.00000 0.00000 -9.03667 Y94 12.78211 -0.05625 0.00000 0.00000 0.00000 12.78211 Z94 26.52042 0.12162 0.00000 0.00000 0.00000 26.52042 X95 -6.75766 0.29858 0.00000 0.00000 0.00000 -6.75766 Y95 12.96352 0.04656 0.00000 0.00000 0.00000 12.96352 Z95 26.66404 0.00052 0.00000 0.00000 0.00000 26.66404 X96 -10.33491 -0.04993 0.00000 0.00000 0.00000 -10.33491 Y96 12.51377 0.00188 0.00000 0.00000 0.00000 12.51377 Z96 24.37747 -0.09390 0.00000 0.00000 0.00000 24.37747 X97 -11.07380 -0.05097 0.00000 0.00000 0.00000 -11.07380 Y97 1.75556 0.07767 0.00000 0.00000 0.00000 1.75556 Z97 31.93070 0.07612 0.00000 0.00000 0.00000 31.93070 X98 -13.88760 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-0.00040 0.00160 0.00757 D123 3.07211 0.00019 0.00109 -0.00072 0.00036 3.07247 D124 3.07924 0.00018 0.00034 -0.00042 -0.00008 3.07917 D125 3.07341 -0.00171 -0.00090 -0.00032 -0.00122 3.07219 D126 -0.13628 0.00085 -0.00055 -0.00074 -0.00129 -0.13758 D127 0.03101 -0.00218 -0.00284 -0.00277 -0.00561 0.02540 D128 3.13412 0.00319 -0.00284 -0.00277 -0.00561 3.12850 D129 0.95962 -0.00039 0.02449 0.00022 0.02471 0.98433 D130 3.04873 -0.00037 0.02489 0.00031 0.02520 3.07394 D131 -1.13702 -0.00039 0.02430 0.00010 0.02440 -1.11262 D132 -2.25221 0.00038 0.02732 0.00297 0.03029 -2.22192 D133 -0.16310 0.00039 0.02772 0.00306 0.03079 -0.13231 D134 1.93433 0.00037 0.02713 0.00285 0.02998 1.96431 D135 3.12982 -0.00062 -0.00016 0.00006 -0.00011 3.12971 D136 -0.01230 0.00105 -0.00016 0.00006 -0.00011 -0.01240 D137 3.13217 0.00061 0.00001 -0.00002 -0.00002 3.13215 D138 -3.12990 0.00046 0.00017 -0.00006 0.00011 -3.12980 D139 0.00331 0.00000 0.00018 -0.00009 0.00009 0.00340 D140 3.12891 0.00212 0.00000 -0.00002 -0.00002 3.12889 D141 -3.13257 -0.00195 -0.00001 0.00002 0.00002 -3.13255 D142 -0.00443 0.00257 -0.00001 0.00001 -0.00001 -0.00444 D143 0.01332 0.00565 0.00000 0.00002 0.00002 0.01334 D144 -3.12778 -0.00110 0.00000 0.00002 0.00002 -3.12775 D145 3.14151 0.00204 -0.00003 0.00001 -0.00002 3.14149 D146 -0.00095 -0.02603 -0.00003 0.00001 -0.00002 -0.00098 D147 3.13539 0.01119 0.00002 0.00000 0.00003 3.13542 D148 -3.14107 -0.01120 0.00003 -0.00001 0.00002 -3.14105 D149 -0.00652 -0.01208 0.00006 -0.00001 0.00005 -0.00647 D150 3.12834 -0.00064 0.00006 0.00000 0.00005 3.12839 D151 -3.13515 -0.00118 -0.00002 0.00000 -0.00003 -3.13518 D152 -0.00623 0.00024 0.00003 -0.00001 0.00002 -0.00621 D153 0.01322 -0.00002 -0.00006 0.00000 -0.00005 0.01317 D154 -3.12879 -0.00038 -0.00006 0.00000 -0.00005 -3.12884 D155 -0.93668 0.01011 -0.00029 0.00093 0.00064 -0.93604 D156 1.22008 0.01012 -0.00036 0.00101 0.00065 1.22074 D157 -2.97683 0.01012 -0.00025 0.00100 0.00075 -2.97608 D158 3.01072 -0.01000 -0.00029 0.00093 0.00064 3.01136 D159 -1.11570 -0.00999 -0.00036 0.00101 0.00065 -1.11505 D160 0.97057 -0.00999 -0.00025 0.00100 0.00075 0.97132 D161 -1.27493 0.00910 0.00029 -0.00064 -0.00035 -1.27528 D162 0.87618 0.00911 0.00025 -0.00060 -0.00035 0.87583 D163 2.92444 0.00911 0.00022 -0.00058 -0.00037 2.92408 D164 1.06316 -0.00915 0.00029 -0.00064 -0.00035 1.06281 D165 -3.06892 -0.00915 0.00025 -0.00060 -0.00035 -3.06927 D166 -1.02066 -0.00915 0.00022 -0.00058 -0.00037 -1.02102 D167 1.64370 0.00200 0.00534 0.00022 0.00556 1.64927 D168 -2.55328 -0.02940 0.00534 0.00022 0.00556 -2.54771 D169 -0.44163 0.02935 0.00534 0.00022 0.00556 -0.43606 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.110135 0.001800 NO RMS Displacement 0.010490 0.001200 NO Predicted change in Energy=-1.886444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.998047 5.752040 -2.737942 2 6 0 1.084012 5.529205 -2.182425 3 1 0 1.308040 5.131932 -1.194406 4 1 0 0.544717 6.476838 -2.059029 5 6 0 0.240958 4.592772 -3.045523 6 8 0 0.255701 4.695389 -4.278608 7 7 0 -0.429438 3.639525 -2.403355 8 1 0 -0.454531 3.646560 -1.386087 9 6 0 -1.277455 2.670333 -3.092533 10 1 0 -1.677299 3.150291 -3.993329 11 6 0 -0.463303 1.441654 -3.514575 12 1 0 -1.088816 0.718641 -4.050083 13 1 0 0.293741 1.780640 -4.229714 14 6 0 0.213751 0.759631 -2.339640 15 7 0 1.434248 1.163632 -1.990229 16 1 0 1.947208 1.906056 -2.449242 17 6 0 1.874848 0.487890 -0.896381 18 1 0 2.811535 0.626633 -0.380655 19 7 0 0.895517 -0.381196 -0.535051 20 6 0 -0.149732 -0.239828 -1.409583 21 1 0 -1.050149 -0.832835 -1.392778 22 6 0 -2.408347 2.260054 -2.156370 23 8 0 -2.467332 2.711212 -1.011121 24 7 0 -3.304084 1.410264 -2.643975 25 1 0 -3.187861 0.987668 -3.555099 26 6 0 -4.447392 0.961019 -1.860768 27 1 0 -4.308158 1.325439 -0.840889 28 1 0 -5.374885 1.408848 -2.244983 29 6 0 -4.564000 -0.556330 -1.904385 30 8 0 -3.905872 -1.216881 -2.706579 31 7 0 -5.419008 -1.085190 -1.035841 32 1 0 -6.034496 -0.505004 -0.470662 33 6 0 -5.756682 -2.507505 -0.971064 34 1 0 -5.442002 -2.975857 -1.906884 35 6 0 -5.141087 -3.197694 0.250338 36 1 0 -5.540868 -2.714399 1.147806 37 1 0 -5.467911 -4.244654 0.284759 38 6 0 -3.633891 -3.135951 0.251065 39 7 0 -2.945514 -4.181404 -0.207275 40 1 0 -3.349063 -5.049561 -0.536872 41 6 0 -1.612634 -3.923613 -0.174871 42 1 0 -0.830830 -4.601161 -0.478878 43 7 0 -1.451475 -2.673262 0.322031 44 6 0 -2.684163 -2.157177 0.594601 45 1 0 -2.833430 -1.169621 0.998960 46 6 0 -7.271599 -2.416814 -0.809599 47 8 0 -7.756185 -1.569538 -0.056783 48 7 0 -8.022616 -3.219642 -1.552145 49 1 0 -7.595053 -3.866184 -2.199875 50 6 0 -9.476252 -3.159944 -1.462709 51 1 0 -9.808453 -3.395137 -0.447760 52 1 0 -9.831228 -2.156988 -1.715201 53 1 0 -9.902134 -3.882856 -2.160132 54 1 0 -5.007901 2.669238 2.197511 55 6 0 -4.361922 3.462412 1.806380 56 1 0 -4.269277 3.366085 0.721582 57 1 0 -4.844736 4.414320 2.045863 58 6 0 -3.022757 3.407497 2.533081 59 8 0 -2.967090 3.564814 3.757648 60 7 0 -1.947842 3.196301 1.780560 61 1 0 -2.036139 3.115582 0.770925 62 6 0 -0.607632 3.137969 2.347516 63 1 0 -0.733336 3.342508 3.413901 64 6 0 0.012083 1.753812 2.144049 65 1 0 -0.025092 1.497741 1.083002 66 1 0 1.074143 1.756463 2.422981 67 6 0 -0.686841 0.678566 2.939281 68 7 0 -0.508787 -0.587736 2.575515 69 6 0 -1.251646 -1.420143 3.355769 70 1 0 -1.264305 -2.497429 3.330626 71 7 0 -1.921135 -0.652854 4.240980 72 1 0 -2.512114 -0.980070 4.993850 73 6 0 -1.593673 0.654145 4.017713 74 1 0 -2.048411 1.466610 4.566932 75 6 0 0.301019 4.168199 1.712658 76 8 0 0.529729 4.136355 0.493282 77 7 0 0.782029 5.104044 2.525664 78 1 0 0.545227 5.074061 3.506966 79 6 0 1.705885 6.126559 2.055558 80 1 0 1.267093 6.675902 1.218370 81 1 0 1.909056 6.820216 2.872870 82 1 0 2.647583 5.679241 1.721244 83 30 0 0.138712 -1.709371 0.924923 84 6 0 4.044504 -2.121931 0.365314 85 6 0 3.533237 -2.708674 -0.809190 86 6 0 4.334236 -2.728498 -1.946907 87 6 0 5.620435 -2.174009 -1.919063 88 6 0 6.198462 -1.569288 -0.778631 89 6 0 7.513874 -0.996924 -0.730959 90 6 0 7.962795 -0.426470 0.475036 91 6 0 7.162544 -0.401065 1.629315 92 6 0 5.874953 -0.965409 1.571706 93 6 0 5.369989 -1.552749 0.388605 94 7 0 8.391672 -1.018630 -1.983456 95 6 0 8.768463 -2.149052 -2.206176 96 6 0 7.892048 -0.184199 -2.895699 97 16 0 3.095475 -2.074367 1.790375 98 8 0 2.886830 -0.649262 2.192230 99 8 0 3.805755 -2.819503 2.876571 100 7 0 1.772060 -2.718551 1.526170 101 1 0 1.777350 -3.697638 1.793701 102 1 0 6.964042 -0.499722 -3.418214 103 1 0 7.688768 0.806144 -2.472763 104 1 0 8.626817 -0.021720 -3.705087 105 1 0 9.268248 -2.634483 -1.350294 106 1 0 8.031378 -2.926093 -2.558241 107 1 0 9.542926 -2.181887 -3.006209 108 1 0 5.273694 -0.951200 2.468553 109 1 0 7.529662 0.038371 2.550361 110 1 0 8.962651 0.000621 0.486359 111 1 0 6.186833 -2.237382 -2.835667 112 1 0 3.976338 -3.180220 -2.867416 113 1 0 2.540205 -3.140086 -0.802318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480252 0.0253555 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3533886272 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21870433 A.U. after 8 cycles Convg = 0.4700D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000038031 0.000060445 0.000066449 2 6 -0.002114995 -0.002699905 -0.004883608 3 1 0.000070865 0.000060145 0.000014314 4 1 0.000058784 0.000008766 -0.000019235 5 6 -0.012134016 0.037025893 -0.026916499 6 8 0.002089971 -0.007716411 0.006801164 7 7 0.015576151 -0.029313880 0.017597911 8 1 -0.000015697 -0.000014655 -0.000007767 9 6 -0.010742675 0.007386014 0.003268088 10 1 -0.000003879 0.000003699 -0.000000499 11 6 0.015965696 0.001208840 0.005729490 12 1 0.000007809 0.000002237 -0.000007236 13 1 0.000008876 -0.000005110 -0.000008339 14 6 0.009782851 -0.045171491 -0.016061944 15 7 -0.000719300 0.036636391 0.027033986 16 1 -0.000000580 -0.000004649 -0.000000152 17 6 0.010204716 -0.034945414 0.005160843 18 1 0.000026715 0.000003774 -0.000003287 19 7 -0.000106291 0.001642729 0.006173237 20 6 -0.021195960 0.031052111 -0.036364271 21 1 -0.000031333 -0.000009307 0.000022741 22 6 -0.016311410 0.016864987 0.005482996 23 8 -0.001620898 -0.004538994 0.004327070 24 7 0.010063508 -0.026002429 -0.005450237 25 1 0.000051542 0.000003307 0.000033987 26 6 -0.004471724 0.004296506 -0.003551428 27 1 0.000004979 -0.000003002 0.000010096 28 1 -0.000014841 0.000004770 0.000006924 29 6 0.004029026 0.020522110 -0.014918320 30 8 0.004141458 0.002946589 -0.000238849 31 7 0.003898240 -0.007538309 0.018907654 32 1 -0.000004418 -0.000028037 -0.000013975 33 6 -0.017510787 -0.001512091 -0.009606181 34 1 -0.000000679 -0.000000960 -0.000007263 35 6 -0.004622913 0.010262229 0.007995551 36 1 -0.000001419 -0.000003390 0.000000604 37 1 -0.000001597 -0.000002218 0.000005830 38 6 -0.044784042 -0.012759473 0.004696099 39 7 0.037015264 0.027588138 -0.001035146 40 1 0.000001562 0.000000007 0.000009643 41 6 -0.027167221 0.000539668 0.004250054 42 1 0.000000519 -0.000002406 -0.000020159 43 7 0.023299309 0.002059624 -0.002169660 44 6 0.022057824 -0.033010509 -0.009048776 45 1 0.000002325 0.000013134 0.000012103 46 6 -0.007294382 -0.004826272 0.001785618 47 8 0.000696268 0.001050577 0.005840068 48 7 0.013989651 -0.011815553 -0.007278133 49 1 0.000007518 -0.000006522 0.000013396 50 6 0.000866656 -0.003850213 -0.002056306 51 1 -0.000012208 0.000019266 -0.000005082 52 1 0.000006091 -0.000004229 -0.000023488 53 1 0.000000016 -0.000002008 -0.000007163 54 1 0.000006948 -0.000009631 -0.000003400 55 6 0.000567188 0.002080466 0.000105002 56 1 0.000009125 -0.000005212 0.000005151 57 1 0.000004688 -0.000004363 0.000012008 58 6 -0.020016316 -0.024733161 0.012742933 59 8 0.002834864 -0.001232038 0.001466201 60 7 0.012752748 0.025337339 -0.012416275 61 1 -0.000013005 -0.000000845 0.000005305 62 6 0.003136152 -0.006237444 0.006921840 63 1 0.000000794 -0.000005988 0.000001506 64 6 -0.001937765 -0.005331906 0.012150252 65 1 -0.000001069 0.000002770 -0.000000821 66 1 0.000000900 0.000000272 -0.000001855 67 6 -0.025262751 -0.020012062 0.011537268 68 7 0.076320354 -0.025720678 -0.003970639 69 6 -0.021749573 0.021508840 -0.006989327 70 1 0.000008573 0.000046803 0.000051254 71 7 0.003851470 0.002448791 0.001457036 72 1 -0.000001165 -0.000001881 -0.000004094 73 6 -0.017354546 0.018863260 -0.012765827 74 1 -0.000004443 -0.000025818 -0.000019218 75 6 0.003054256 -0.009508729 -0.018569648 76 8 0.001642374 0.000007814 0.006413865 77 7 -0.008462474 0.010871033 0.007221957 78 1 -0.000054613 -0.000069769 -0.000047925 79 6 -0.002526646 0.001700777 -0.000238502 80 1 0.000003051 -0.000003320 0.000008447 81 1 -0.000000118 0.000016474 0.000012171 82 1 -0.000001052 -0.000007462 0.000018211 83 30 -0.009017882 0.046687267 0.019436178 84 6 0.020396678 0.022005658 -0.042041510 85 6 -0.014637023 0.006015964 0.025908119 86 6 -0.001169806 0.025583698 -0.002354246 87 6 0.011133657 -0.014658064 -0.015770713 88 6 0.001689222 -0.006379446 -0.001462097 89 6 -0.008315457 0.009603972 0.003532863 90 6 0.013977724 0.007962644 -0.025307179 91 6 0.010924698 -0.028463074 -0.012295321 92 6 -0.010982592 0.026534439 0.013931746 93 6 -0.006494646 -0.003145755 0.011399147 94 7 -0.256117175 -0.061174426 0.110182380 95 6 0.298442924 0.044674966 0.004209283 96 6 -0.047883172 0.006142032 -0.095617309 97 16 -0.052613380 0.069707662 0.104304508 98 8 0.003235296 -0.000572473 -0.024995106 99 8 0.008758798 0.000428071 -0.020592324 100 7 0.028737357 -0.116517295 -0.042893417 101 1 -0.000057159 0.000061427 -0.000074072 102 1 0.000035922 -0.000025082 -0.000042989 103 1 -0.000001086 -0.000016324 0.000001143 104 1 -0.000013467 0.000036228 -0.000022648 105 1 0.000009018 -0.000044247 0.000018596 106 1 0.000026290 -0.000010157 -0.000083618 107 1 0.000040257 0.000100998 0.000002973 108 1 0.000005161 0.000010415 -0.000008649 109 1 0.000007186 -0.000005584 -0.000011078 110 1 0.000001206 -0.000009108 -0.000003029 111 1 -0.000003837 -0.000004506 0.000010201 112 1 -0.000004760 0.000004484 0.000012256 113 1 0.000003141 0.000016766 -0.000019876 ------------------------------------------------------------------- Cartesian Forces: Max 0.298442924 RMS 0.028081753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298601380 RMS 0.022111961 Search for a local minimum. Step number 30 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 Trust test= 1.52D+00 RLast= 1.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00006 0.00029 0.00169 0.00702 0.00953 Eigenvalues --- 0.01339 0.01584 0.01615 0.01675 0.01781 Eigenvalues --- 0.01817 0.01826 0.01905 0.01944 0.01956 Eigenvalues --- 0.01988 0.02003 0.02013 0.02048 0.02084 Eigenvalues --- 0.02089 0.02115 0.02148 0.02177 0.02250 Eigenvalues --- 0.02279 0.02412 0.02427 0.02593 0.02777 Eigenvalues --- 0.02912 0.03636 0.04190 0.04658 0.04851 Eigenvalues --- 0.05715 0.05721 0.05857 0.05896 0.05956 Eigenvalues --- 0.06213 0.06462 0.06692 0.06977 0.07073 Eigenvalues --- 0.07449 0.07482 0.07543 0.07559 0.07604 Eigenvalues --- 0.07642 0.07709 0.08177 0.08325 0.08976 Eigenvalues --- 0.09291 0.09342 0.09480 0.09622 0.09708 Eigenvalues --- 0.09719 0.09756 0.10196 0.15243 0.15492 Eigenvalues --- 0.15530 0.15706 0.15822 0.15824 0.15852 Eigenvalues --- 0.15905 0.15928 0.15950 0.15959 0.15968 Eigenvalues --- 0.15971 0.15976 0.15990 0.15995 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16007 Eigenvalues --- 0.16011 0.16067 0.16120 0.16186 0.16694 Eigenvalues --- 0.16905 0.17938 0.26861 0.34487 0.34617 Eigenvalues --- 0.34675 0.34704 0.34729 0.34762 0.34774 Eigenvalues --- 0.34788 0.34792 0.34799 0.34807 0.34811 Eigenvalues --- 0.34817 0.34829 0.34838 0.34846 0.34853 Eigenvalues --- 0.34868 0.34991 0.35007 0.35043 0.35118 Eigenvalues --- 0.35710 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36396 0.38538 0.40231 0.41484 0.45747 Eigenvalues --- 0.45835 0.45895 0.45945 0.45949 0.45975 Eigenvalues --- 0.46013 0.46437 0.53303 0.53357 0.53366 Eigenvalues --- 0.53370 0.53384 0.53404 0.53423 0.53438 Eigenvalues --- 0.53443 0.53560 0.547801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.69706436D-06. Quartic linear search produced a step of 0.51739. Iteration 1 RMS(Cart)= 0.00463703 RMS(Int)= 0.00005632 Iteration 2 RMS(Cart)= 0.00005805 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00070 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00165 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00450 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01734 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03398 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02693 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00411 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00617 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00739 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01664 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02735 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01331 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01064 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00717 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01101 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01537 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00577 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03723 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01574 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00428 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02966 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02854 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01372 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02493 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00860 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00336 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00691 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00136 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02513 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02119 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 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-0.00195 0.00001 0.00002 0.00003 -3.13252 D142 -0.00444 0.00258 0.00000 -0.00002 -0.00002 -0.00446 D143 0.01334 0.00565 0.00001 0.00004 0.00005 0.01339 D144 -3.12775 -0.00110 0.00001 0.00004 0.00005 -3.12771 D145 3.14149 0.00205 -0.00001 0.00001 0.00000 3.14149 D146 -0.00098 -0.02603 -0.00001 0.00001 0.00000 -0.00097 D147 3.13542 0.01119 0.00001 0.00000 0.00002 3.13544 D148 -3.14105 -0.01120 0.00001 -0.00001 0.00000 -3.14105 D149 -0.00647 -0.01209 0.00003 -0.00001 0.00002 -0.00645 D150 3.12839 -0.00064 0.00003 0.00000 0.00003 3.12842 D151 -3.13518 -0.00118 -0.00001 0.00000 -0.00002 -3.13520 D152 -0.00621 0.00024 0.00001 -0.00001 0.00001 -0.00620 D153 0.01317 -0.00002 -0.00003 0.00000 -0.00003 0.01314 D154 -3.12884 -0.00038 -0.00003 0.00000 -0.00003 -3.12887 D155 -0.93604 0.01011 0.00033 0.00192 0.00225 -0.93379 D156 1.22074 0.01012 0.00034 0.00198 0.00232 1.22305 D157 -2.97608 0.01011 0.00039 0.00188 0.00227 -2.97380 D158 3.01136 -0.01000 0.00033 0.00192 0.00225 3.01361 D159 -1.11505 -0.00999 0.00034 0.00198 0.00232 -1.11273 D160 0.97132 -0.01000 0.00039 0.00188 0.00227 0.97360 D161 -1.27528 0.00910 -0.00018 -0.00127 -0.00145 -1.27673 D162 0.87583 0.00911 -0.00018 -0.00121 -0.00139 0.87444 D163 2.92408 0.00911 -0.00019 -0.00116 -0.00135 2.92273 D164 1.06281 -0.00916 -0.00018 -0.00127 -0.00145 1.06136 D165 -3.06927 -0.00915 -0.00018 -0.00121 -0.00139 -3.07066 D166 -1.02102 -0.00915 -0.00019 -0.00116 -0.00135 -1.02237 D167 1.64927 0.00195 0.00288 -0.00070 0.00218 1.65144 D168 -2.54771 -0.02941 0.00288 -0.00070 0.00218 -2.54554 D169 -0.43606 0.02929 0.00288 -0.00070 0.00218 -0.43389 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.046557 0.001800 NO RMS Displacement 0.004637 0.001200 NO Predicted change in Energy=-1.231267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.010870 5.729534 -2.725573 2 6 0 1.084039 5.529240 -2.182309 3 1 0 1.287188 5.143993 -1.185189 4 1 0 0.557718 6.486946 -2.084919 5 6 0 0.240985 4.592827 -3.045430 6 8 0 0.255734 4.695468 -4.278512 7 7 0 -0.429417 3.639570 -2.403283 8 1 0 -0.454898 3.646770 -1.386069 9 6 0 -1.277436 2.670395 -3.092484 10 1 0 -1.677191 3.150433 -3.993280 11 6 0 -0.463286 1.441720 -3.514547 12 1 0 -1.088780 0.718704 -4.050076 13 1 0 0.293747 1.780708 -4.229697 14 6 0 0.213759 0.759673 -2.339621 15 7 0 1.434256 1.163662 -1.990197 16 1 0 1.947247 1.906045 -2.449234 17 6 0 1.874849 0.487896 -0.896361 18 1 0 2.811705 0.626312 -0.380853 19 7 0 0.895513 -0.381192 -0.535051 20 6 0 -0.149732 -0.239803 -1.409586 21 1 0 -1.050395 -0.832420 -1.392438 22 6 0 -2.408333 2.260102 -2.156334 23 8 0 -2.467322 2.711238 -1.011077 24 7 0 -3.304072 1.410326 -2.643960 25 1 0 -3.187713 0.987505 -3.554965 26 6 0 -4.447384 0.961070 -1.860766 27 1 0 -4.308160 1.325404 -0.840859 28 1 0 -5.374877 1.408932 -2.244943 29 6 0 -4.563998 -0.556278 -1.904414 30 8 0 -3.905869 -1.216816 -2.706617 31 7 0 -5.419013 -1.085151 -1.035884 32 1 0 -6.034498 -0.505052 -0.470608 33 6 0 -5.756693 -2.507466 -0.971136 34 1 0 -5.442004 -2.975785 -1.906969 35 6 0 -5.141106 -3.197682 0.250256 36 1 0 -5.540897 -2.714419 1.147740 37 1 0 -5.467927 -4.244646 0.284689 38 6 0 -3.633910 -3.135945 0.250991 39 7 0 -2.945535 -4.181392 -0.207366 40 1 0 -3.349067 -5.049573 -0.536918 41 6 0 -1.612654 -3.923607 -0.174952 42 1 0 -0.830862 -4.601044 -0.479241 43 7 0 -1.451492 -2.673266 0.321976 44 6 0 -2.684180 -2.157182 0.594549 45 1 0 -2.833402 -1.169688 0.999080 46 6 0 -7.271610 -2.416772 -0.809676 47 8 0 -7.756196 -1.569509 -0.056846 48 7 0 -8.022627 -3.219583 -1.552241 49 1 0 -7.595073 -3.867519 -2.198587 50 6 0 -9.476263 -3.159881 -1.462810 51 1 0 -9.809353 -3.402276 -0.449802 52 1 0 -9.830063 -2.154825 -1.708205 53 1 0 -9.902331 -3.877299 -2.165796 54 1 0 -5.009534 2.672332 2.201013 55 6 0 -4.361921 3.462391 1.806431 56 1 0 -4.269654 3.361792 0.721995 57 1 0 -4.842620 4.416387 2.042036 58 6 0 -3.022760 3.407456 2.533136 59 8 0 -2.967097 3.564749 3.757707 60 7 0 -1.947842 3.196271 1.780617 61 1 0 -2.036151 3.115557 0.770976 62 6 0 -0.607636 3.137922 2.347578 63 1 0 -0.733275 3.342409 3.413975 64 6 0 0.012076 1.753767 2.144086 65 1 0 -0.025058 1.497718 1.083036 66 1 0 1.074128 1.756426 2.423054 67 6 0 -0.686856 0.678508 2.939294 68 7 0 -0.508806 -0.587787 2.575504 69 6 0 -1.251672 -1.420207 3.355739 70 1 0 -1.264127 -2.497499 3.330776 71 7 0 -1.921162 -0.652932 4.240961 72 1 0 -2.511636 -0.980224 4.994199 73 6 0 -1.593694 0.654069 4.017722 74 1 0 -2.048659 1.466531 4.566765 75 6 0 0.301023 4.168161 1.712744 76 8 0 0.529738 4.136340 0.493368 77 7 0 0.782033 5.103988 2.525769 78 1 0 0.542002 5.076266 3.506347 79 6 0 1.705895 6.126508 2.055688 80 1 0 1.263327 6.683976 1.225783 81 1 0 1.918346 6.813394 2.876371 82 1 0 2.642910 5.677357 1.711190 83 30 0 0.138696 -1.709393 0.924893 84 6 0 4.044489 -2.121957 0.365294 85 6 0 3.533225 -2.708676 -0.809224 86 6 0 4.334229 -2.728481 -1.946937 87 6 0 5.620430 -2.173997 -1.919077 88 6 0 6.198454 -1.569301 -0.778631 89 6 0 7.513868 -0.996944 -0.730942 90 6 0 7.962786 -0.426514 0.475066 91 6 0 7.162530 -0.401129 1.629342 92 6 0 5.874937 -0.965467 1.571717 93 6 0 5.369976 -1.552781 0.388602 94 7 0 8.391672 -1.018629 -1.983435 95 6 0 8.768459 -2.149047 -2.206175 96 6 0 7.892055 -0.184177 -2.895664 97 16 0 3.095454 -2.074418 1.790351 98 8 0 2.886813 -0.649320 2.192234 99 8 0 3.805725 -2.819578 2.876536 100 7 0 1.772037 -2.718592 1.526128 101 1 0 1.776642 -3.697065 1.795485 102 1 0 6.964832 -0.500443 -3.419133 103 1 0 7.687459 0.805737 -2.472404 104 1 0 8.627307 -0.020538 -3.704399 105 1 0 9.266218 -2.635270 -1.349623 106 1 0 8.031740 -2.925339 -2.560376 107 1 0 9.544640 -2.181791 -3.004596 108 1 0 5.273673 -0.951248 2.468549 109 1 0 7.529634 0.038300 2.550388 110 1 0 8.962636 0.000573 0.486410 111 1 0 6.186874 -2.237379 -2.835648 112 1 0 3.976341 -3.180205 -2.867440 113 1 0 2.540222 -3.140123 -0.802504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480250 0.0253555 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3471560396 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21870610 A.U. after 8 cycles Convg = 0.2143D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000009371 0.000014366 0.000018401 2 6 -0.001953269 -0.002499209 -0.004995090 3 1 0.000006238 0.000009785 0.000007627 4 1 0.000017110 0.000001410 0.000001442 5 6 -0.012209436 0.036929615 -0.026896917 6 8 0.002094875 -0.007678060 0.006811820 7 7 0.015586714 -0.029306238 0.017585642 8 1 -0.000010589 -0.000013813 -0.000002930 9 6 -0.010726741 0.007397214 0.003260589 10 1 -0.000001731 -0.000002094 -0.000001166 11 6 0.015966078 0.001207657 0.005727389 12 1 0.000005011 0.000001360 -0.000006143 13 1 0.000006218 -0.000004155 -0.000006015 14 6 0.009780606 -0.045172070 -0.016058594 15 7 -0.000705255 0.036637520 0.027035747 16 1 -0.000005040 -0.000004240 0.000000460 17 6 0.010223812 -0.034938211 0.005151071 18 1 0.000012554 0.000000939 -0.000001594 19 7 -0.000108422 0.001637013 0.006177189 20 6 -0.021222812 0.031046286 -0.036352317 21 1 -0.000012274 -0.000004115 0.000012716 22 6 -0.016302169 0.016869359 0.005474041 23 8 -0.001627995 -0.004539585 0.004331543 24 7 0.010065565 -0.026003791 -0.005446487 25 1 0.000046401 0.000004283 0.000031392 26 6 -0.004469109 0.004294963 -0.003546692 27 1 0.000004859 -0.000002139 0.000010024 28 1 -0.000013269 0.000005159 0.000005513 29 6 0.004025516 0.020516721 -0.014920267 30 8 0.004140135 0.002947569 -0.000238827 31 7 0.003906289 -0.007546953 0.018915963 32 1 -0.000011993 -0.000022764 -0.000021291 33 6 -0.017504929 -0.001503875 -0.009609579 34 1 0.000000254 -0.000003972 -0.000007658 35 6 -0.004624160 0.010260554 0.008002349 36 1 -0.000002365 -0.000001319 -0.000000893 37 1 -0.000001263 -0.000000870 0.000003010 38 6 -0.044784568 -0.012761540 0.004699032 39 7 0.037015061 0.027590907 -0.001035874 40 1 0.000000315 -0.000000686 0.000005649 41 6 -0.027168397 0.000544020 0.004239780 42 1 0.000001283 -0.000003600 -0.000010541 43 7 0.023299751 0.002059080 -0.002170444 44 6 0.022058845 -0.033009410 -0.009039068 45 1 0.000001719 0.000009935 0.000006123 46 6 -0.007264226 -0.004836876 0.001823149 47 8 0.000679273 0.001061286 0.005818011 48 7 0.013992754 -0.011819912 -0.007294380 49 1 -0.000003972 0.000004484 0.000005013 50 6 0.000879383 -0.003846098 -0.002061525 51 1 -0.000018682 0.000012199 -0.000003507 52 1 -0.000005073 -0.000017913 -0.000020620 53 1 -0.000001242 0.000007526 0.000002408 54 1 0.000019022 -0.000014934 -0.000010548 55 6 0.000522623 0.002098615 0.000102090 56 1 0.000016445 -0.000007677 0.000005137 57 1 0.000012368 -0.000004702 0.000022727 58 6 -0.019982207 -0.024754724 0.012746885 59 8 0.002818379 -0.001222224 0.001464725 60 7 0.012746172 0.025339046 -0.012421012 61 1 -0.000009515 -0.000003547 0.000008384 62 6 0.003139477 -0.006228552 0.006905249 63 1 -0.000000527 -0.000006490 0.000000292 64 6 -0.001935743 -0.005325093 0.012152256 65 1 0.000000050 0.000001163 -0.000002330 66 1 0.000000487 -0.000001815 -0.000002093 67 6 -0.025263059 -0.020019057 0.011532437 68 7 0.076316713 -0.025720997 -0.003972166 69 6 -0.021750454 0.021522104 -0.006975642 70 1 0.000010136 0.000043607 0.000044818 71 7 0.003855102 0.002454835 0.001470693 72 1 -0.000005711 -0.000013584 -0.000018433 73 6 -0.017357923 0.018854987 -0.012771784 74 1 -0.000003466 -0.000015752 -0.000009554 75 6 0.002948423 -0.009558875 -0.018523830 76 8 0.001711525 0.000004572 0.006527271 77 7 -0.008439151 0.010817545 0.007209412 78 1 -0.000028388 -0.000039602 -0.000030534 79 6 -0.002545725 0.001699470 -0.000225687 80 1 0.000006447 -0.000000383 0.000000995 81 1 0.000015946 0.000002348 0.000010647 82 1 -0.000003146 0.000016852 -0.000002998 83 30 -0.009014235 0.046694295 0.019428911 84 6 0.020395580 0.021986636 -0.042046383 85 6 -0.014629380 0.006024620 0.025894208 86 6 -0.001174768 0.025594021 -0.002347913 87 6 0.011133816 -0.014653460 -0.015764984 88 6 0.001685968 -0.006382479 -0.001457900 89 6 -0.008312138 0.009578144 0.003519568 90 6 0.013977216 0.007962755 -0.025307657 91 6 0.010929066 -0.028466484 -0.012301548 92 6 -0.010981897 0.026537243 0.013926813 93 6 -0.006499019 -0.003149544 0.011403170 94 7 -0.256147127 -0.061179869 0.110233434 95 6 0.298411973 0.044728518 0.004190289 96 6 -0.047858384 0.006167949 -0.095620483 97 16 -0.052618679 0.069703186 0.104290825 98 8 0.003225152 -0.000547213 -0.024992993 99 8 0.008760337 0.000415766 -0.020581192 100 7 0.028670702 -0.116511068 -0.042920586 101 1 0.000029449 0.000058728 -0.000045348 102 1 0.000034105 -0.000029920 -0.000042200 103 1 0.000002121 -0.000014720 0.000002301 104 1 -0.000008057 0.000035920 -0.000023259 105 1 0.000004643 -0.000039961 0.000015363 106 1 0.000063925 -0.000054115 -0.000087502 107 1 0.000038267 0.000093942 -0.000013730 108 1 0.000003449 0.000005857 -0.000004189 109 1 0.000004646 -0.000003188 -0.000006278 110 1 0.000000571 -0.000004410 -0.000003928 111 1 -0.000003492 -0.000003999 0.000007271 112 1 -0.000002480 0.000002911 0.000007348 113 1 -0.000002641 0.000005101 -0.000003511 ------------------------------------------------------------------- Cartesian Forces: Max 0.298411973 RMS 0.028081466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298601297 RMS 0.022112171 Search for a local minimum. Step number 31 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 Trust test= 1.44D+00 RLast= 8.03D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00006 0.00030 0.00180 0.00666 0.00968 Eigenvalues --- 0.01173 0.01535 0.01605 0.01663 0.01712 Eigenvalues --- 0.01782 0.01824 0.01828 0.01923 0.01946 Eigenvalues --- 0.01988 0.02003 0.02013 0.02042 0.02067 Eigenvalues --- 0.02086 0.02093 0.02146 0.02179 0.02242 Eigenvalues --- 0.02274 0.02356 0.02427 0.02464 0.02778 Eigenvalues --- 0.02861 0.03111 0.04191 0.04660 0.04847 Eigenvalues --- 0.05715 0.05721 0.05857 0.05889 0.05953 Eigenvalues --- 0.06213 0.06644 0.06711 0.07063 0.07196 Eigenvalues --- 0.07437 0.07482 0.07500 0.07548 0.07577 Eigenvalues --- 0.07631 0.07710 0.08174 0.08327 0.08979 Eigenvalues --- 0.09290 0.09343 0.09480 0.09621 0.09708 Eigenvalues --- 0.09718 0.09754 0.10193 0.15306 0.15486 Eigenvalues --- 0.15536 0.15706 0.15801 0.15835 0.15862 Eigenvalues --- 0.15904 0.15910 0.15948 0.15957 0.15968 Eigenvalues --- 0.15971 0.15973 0.15982 0.15991 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16032 0.16049 0.16075 0.16125 0.16877 Eigenvalues --- 0.16982 0.18013 0.26859 0.34608 0.34619 Eigenvalues --- 0.34677 0.34703 0.34725 0.34742 0.34772 Eigenvalues --- 0.34787 0.34792 0.34795 0.34801 0.34809 Eigenvalues --- 0.34815 0.34827 0.34837 0.34840 0.34855 Eigenvalues --- 0.34867 0.34954 0.35005 0.35042 0.35117 Eigenvalues --- 0.35710 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36391 0.38377 0.40236 0.41540 0.45748 Eigenvalues --- 0.45833 0.45895 0.45945 0.45949 0.45972 Eigenvalues --- 0.46014 0.46438 0.53235 0.53352 0.53365 Eigenvalues --- 0.53370 0.53383 0.53404 0.53423 0.53438 Eigenvalues --- 0.53444 0.53686 0.549901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32410818D-06. Quartic linear search produced a step of 0.85724. Iteration 1 RMS(Cart)= 0.00441743 RMS(Int)= 0.00006035 Iteration 2 RMS(Cart)= 0.00006222 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00071 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00157 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00467 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01734 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03393 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02688 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00409 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00615 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00739 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01664 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02736 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01330 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01063 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00717 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01101 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01537 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00577 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03723 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01573 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00428 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02966 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02854 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01372 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02493 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00859 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00691 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00137 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02513 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03445 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01329 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01547 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00299 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00062 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00211 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00678 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02602 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00494 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00250 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00552 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00296 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02039 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01266 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00401 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00203 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00146 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00358 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01051 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01611 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01592 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00090 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00635 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00920 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01086 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00907 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03782 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01359 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00373 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03001 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02984 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00044 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01961 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00441 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00328 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02076 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00436 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01643 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00902 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00547 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00079 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00084 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00101 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00616 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01072 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01188 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00875 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00261 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00444 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01148 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02443 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01499 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01384 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07223 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02315 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00293 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01367 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01268 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01033 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00031 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00737 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00345 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01751 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01717 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01349 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00666 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00469 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 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0.00006 -2.75776 D69 -0.03842 0.00085 -0.00008 -0.00008 -0.00016 -0.03857 D70 -3.14019 -0.00015 -0.00008 -0.00008 -0.00016 -3.14034 D71 0.04733 -0.00007 0.00017 0.00007 0.00023 0.04757 D72 3.13989 0.00014 0.00017 0.00007 0.00023 3.14012 D73 3.13022 -0.00055 0.00029 0.00013 0.00042 3.13063 D74 -0.01273 0.00017 0.00036 0.00021 0.00057 -0.01216 D75 3.14135 0.00054 0.00007 0.00008 0.00015 3.14150 D76 -3.13080 0.00009 -0.00029 -0.00013 -0.00042 -3.13122 D77 -0.17803 -0.00060 -0.00029 -0.00013 -0.00042 -0.17845 D78 -3.13924 -0.00016 -0.00016 -0.00006 -0.00022 -3.13946 D79 0.16359 0.00022 -0.00016 -0.00006 -0.00022 0.16337 D80 -0.50261 0.00051 -0.00065 0.00077 0.00012 -0.50249 D81 2.43357 -0.00109 -0.00065 0.00077 0.00012 2.43369 D82 0.00254 0.00230 0.00195 0.00008 0.00203 0.00458 D83 3.08018 0.00127 0.00195 0.00008 0.00203 3.08221 D84 -1.06751 -0.00120 -0.00626 0.00443 -0.00183 -1.06933 D85 1.02142 -0.00120 -0.00622 0.00444 -0.00178 1.01964 D86 3.11778 -0.00120 -0.00647 0.00445 -0.00203 3.11575 D87 2.09353 0.00122 -0.00818 0.00435 -0.00384 2.08969 D88 -2.10073 0.00123 -0.00815 0.00436 -0.00379 -2.10452 D89 -0.00437 0.00122 -0.00840 0.00436 -0.00403 -0.00840 D90 -1.05603 0.00084 0.00408 -0.00261 0.00147 -1.05456 D91 2.09500 -0.00086 0.00408 -0.00261 0.00147 2.09647 D92 3.08783 0.00086 0.00369 -0.00233 0.00136 3.08919 D93 -0.04433 -0.00085 0.00369 -0.00233 0.00136 -0.04297 D94 0.96727 0.00084 0.00404 -0.00262 0.00142 0.96869 D95 -2.16489 -0.00087 0.00404 -0.00262 0.00142 -2.16347 D96 0.04043 -0.00029 -0.00002 0.00015 0.00014 0.04056 D97 -3.09147 -0.00226 -0.00002 0.00015 0.00014 -3.09134 D98 -0.04360 -0.00268 0.00002 0.00000 0.00002 -0.04357 D99 3.04563 -0.00034 0.00004 -0.00015 -0.00011 3.04552 D100 -1.15519 -0.00062 0.00002 -0.00015 -0.00013 -1.15532 D101 0.95359 -0.00241 0.00002 -0.00015 -0.00013 0.95346 D102 0.94478 -0.00521 0.00003 0.00000 0.00003 0.94481 D103 2.98159 -0.00447 0.00002 0.00000 0.00002 2.98161 D104 2.97661 -0.00089 0.00007 -0.00001 0.00006 2.97668 D105 -1.26976 -0.00015 0.00006 -0.00001 0.00005 -1.26971 D106 0.85515 0.00000 0.00004 -0.00001 0.00003 0.85518 D107 -1.19211 0.00217 0.00003 0.00000 0.00003 -1.19208 D108 0.84471 0.00291 0.00002 0.00000 0.00002 0.84472 D109 -3.09628 -0.00055 -0.00006 0.00001 -0.00006 -3.09633 D110 0.00813 0.00456 -0.00006 0.00001 -0.00006 0.00807 D111 0.69328 -0.00116 -0.00003 0.00001 -0.00002 0.69326 D112 -2.38858 -0.00162 -0.00003 0.00001 -0.00002 -2.38860 D113 -1.32075 -0.00203 -0.00003 0.00001 -0.00002 -1.32077 D114 1.88058 -0.00249 -0.00003 0.00001 -0.00002 1.88056 D115 0.01567 0.00057 0.00031 0.00031 0.00062 0.01629 D116 -3.07110 0.00049 0.00031 0.00031 0.00062 -3.07048 D117 -3.07401 0.00199 0.00029 0.00085 0.00114 -3.07288 D118 0.30952 -0.00322 0.00029 0.00085 0.00114 0.31066 D119 2.38109 0.00892 0.00012 -0.00016 -0.00004 2.38104 D120 -1.11664 0.01900 0.00012 -0.00016 -0.00004 -1.11668 D121 -3.06806 -0.00013 0.00067 -0.00028 0.00039 -3.06767 D122 0.00802 -0.00048 0.00039 -0.00111 -0.00072 0.00730 D123 3.07215 0.00018 -0.00028 -0.00083 -0.00111 3.07104 D124 3.07885 0.00020 -0.00028 -0.00028 -0.00056 3.07829 D125 3.07142 -0.00168 -0.00066 0.00027 -0.00038 3.07104 D126 -0.13867 0.00086 -0.00093 -0.00001 -0.00094 -0.13961 D127 0.02084 -0.00216 -0.00390 -0.00090 -0.00481 0.01604 D128 3.12395 0.00335 -0.00390 -0.00090 -0.00481 3.11914 D129 0.99553 -0.00039 0.00960 -0.00358 0.00602 1.00155 D130 3.08552 -0.00039 0.00993 -0.00357 0.00635 3.09187 D131 -1.10156 -0.00040 0.00948 -0.00361 0.00587 -1.09569 D132 -2.20619 0.00040 0.01348 -0.00268 0.01080 -2.19539 D133 -0.11620 0.00040 0.01381 -0.00268 0.01114 -0.10507 D134 1.97990 0.00039 0.01337 -0.00271 0.01065 1.99056 D135 3.12970 -0.00063 -0.00001 0.00012 0.00011 3.12981 D136 -0.01241 0.00106 -0.00001 0.00012 0.00011 -0.01230 D137 3.13212 0.00062 -0.00002 0.00000 -0.00002 3.13210 D138 -3.12979 0.00047 0.00001 -0.00012 -0.00011 -3.12990 D139 0.00338 0.00000 -0.00002 -0.00012 -0.00014 0.00324 D140 3.12884 0.00211 -0.00004 0.00001 -0.00003 3.12881 D141 -3.13252 -0.00195 0.00002 0.00000 0.00002 -3.13250 D142 -0.00446 0.00258 -0.00002 0.00001 -0.00001 -0.00447 D143 0.01339 0.00565 0.00004 -0.00001 0.00003 0.01343 D144 -3.12771 -0.00110 0.00004 -0.00001 0.00003 -3.12767 D145 3.14149 0.00205 0.00000 0.00001 0.00001 3.14150 D146 -0.00097 -0.02603 0.00000 0.00001 0.00001 -0.00096 D147 3.13544 0.01119 0.00002 -0.00001 0.00001 3.13545 D148 -3.14105 -0.01120 0.00000 -0.00001 -0.00001 -3.14106 D149 -0.00645 -0.01209 0.00002 -0.00002 0.00000 -0.00645 D150 3.12842 -0.00064 0.00002 -0.00002 0.00000 3.12842 D151 -3.13520 -0.00118 -0.00002 0.00001 -0.00001 -3.13521 D152 -0.00620 0.00024 0.00001 -0.00002 -0.00001 -0.00621 D153 0.01314 -0.00002 -0.00002 0.00003 0.00000 0.01314 D154 -3.12887 -0.00038 -0.00002 0.00003 0.00000 -3.12886 D155 -0.93379 0.01010 0.00193 0.00047 0.00240 -0.93139 D156 1.22305 0.01011 0.00198 0.00052 0.00251 1.22556 D157 -2.97380 0.01010 0.00195 0.00048 0.00243 -2.97137 D158 3.01361 -0.01001 0.00193 0.00047 0.00240 3.01601 D159 -1.11273 -0.01000 0.00198 0.00052 0.00251 -1.11023 D160 0.97360 -0.01001 0.00195 0.00048 0.00243 0.97603 D161 -1.27673 0.00911 -0.00124 -0.00026 -0.00150 -1.27823 D162 0.87444 0.00911 -0.00119 -0.00022 -0.00142 0.87302 D163 2.92273 0.00911 -0.00115 -0.00021 -0.00136 2.92137 D164 1.06136 -0.00915 -0.00124 -0.00026 -0.00150 1.05986 D165 -3.07066 -0.00915 -0.00119 -0.00022 -0.00142 -3.07208 D166 -1.02237 -0.00915 -0.00115 -0.00021 -0.00136 -1.02373 D167 1.65144 0.00193 0.00187 -0.00219 -0.00032 1.65112 D168 -2.54554 -0.02941 0.00187 -0.00219 -0.00032 -2.54586 D169 -0.43389 0.02927 0.00187 -0.00219 -0.00032 -0.43421 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.047963 0.001800 NO RMS Displacement 0.004418 0.001200 NO Predicted change in Energy=-1.123399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.023497 5.706228 -2.712252 2 6 0 1.084063 5.529265 -2.182222 3 1 0 1.265206 5.157343 -1.175998 4 1 0 0.571833 6.496773 -2.111886 5 6 0 0.241011 4.592867 -3.045360 6 8 0 0.255767 4.695524 -4.278441 7 7 0 -0.429398 3.639603 -2.403229 8 1 0 -0.455417 3.647064 -1.386070 9 6 0 -1.277415 2.670440 -3.092448 10 1 0 -1.677126 3.150520 -3.993248 11 6 0 -0.463268 1.441768 -3.514522 12 1 0 -1.088728 0.718747 -4.050101 13 1 0 0.293748 1.780726 -4.229708 14 6 0 0.213769 0.759703 -2.339602 15 7 0 1.434266 1.163684 -1.990166 16 1 0 1.947242 1.906082 -2.449189 17 6 0 1.874850 0.487902 -0.896336 18 1 0 2.811900 0.625937 -0.381080 19 7 0 0.895509 -0.381189 -0.535044 20 6 0 -0.149730 -0.239784 -1.409583 21 1 0 -1.050678 -0.831946 -1.391988 22 6 0 -2.408319 2.260138 -2.156310 23 8 0 -2.467313 2.711259 -1.011047 24 7 0 -3.304058 1.410371 -2.643952 25 1 0 -3.187073 0.986503 -3.554402 26 6 0 -4.447376 0.961109 -1.860771 27 1 0 -4.308143 1.325306 -0.840808 28 1 0 -5.374854 1.409070 -2.244862 29 6 0 -4.563995 -0.556239 -1.904439 30 8 0 -3.905864 -1.216768 -2.706648 31 7 0 -5.419016 -1.085120 -1.035921 32 1 0 -6.034788 -0.505078 -0.470872 33 6 0 -5.756701 -2.507436 -0.971193 34 1 0 -5.442048 -2.975744 -1.907049 35 6 0 -5.141123 -3.197669 0.250192 36 1 0 -5.540925 -2.714403 1.147674 37 1 0 -5.467949 -4.244633 0.284669 38 6 0 -3.633927 -3.135937 0.250936 39 7 0 -2.945553 -4.181380 -0.207431 40 1 0 -3.349066 -5.049608 -0.536879 41 6 0 -1.612671 -3.923599 -0.175006 42 1 0 -0.830922 -4.600928 -0.479646 43 7 0 -1.451508 -2.673266 0.321939 44 6 0 -2.684195 -2.157181 0.594513 45 1 0 -2.833322 -1.169753 0.999237 46 6 0 -7.271619 -2.416738 -0.809741 47 8 0 -7.756206 -1.569484 -0.056902 48 7 0 -8.022634 -3.219537 -1.552321 49 1 0 -7.595072 -3.868714 -2.197418 50 6 0 -9.476271 -3.159832 -1.462897 51 1 0 -9.809641 -3.404027 -0.450409 52 1 0 -9.829672 -2.154238 -1.706557 53 1 0 -9.902391 -3.875765 -2.167379 54 1 0 -5.010040 2.673278 2.202105 55 6 0 -4.361926 3.462381 1.806461 56 1 0 -4.269788 3.360443 0.722145 57 1 0 -4.841989 4.417000 2.040896 58 6 0 -3.022768 3.407432 2.533173 59 8 0 -2.967112 3.564708 3.757746 60 7 0 -1.947847 3.196253 1.780656 61 1 0 -2.036175 3.115675 0.771007 62 6 0 -0.607644 3.137892 2.347624 63 1 0 -0.733239 3.342336 3.414033 64 6 0 0.012064 1.753738 2.144117 65 1 0 -0.025034 1.497713 1.083061 66 1 0 1.074111 1.756400 2.423110 67 6 0 -0.686876 0.678471 2.939307 68 7 0 -0.508827 -0.587821 2.575501 69 6 0 -1.251700 -1.420248 3.355720 70 1 0 -1.263396 -2.497568 3.331354 71 7 0 -1.921193 -0.652983 4.240949 72 1 0 -2.511418 -0.980309 4.994368 73 6 0 -1.593719 0.654020 4.017729 74 1 0 -2.049081 1.466485 4.566456 75 6 0 0.301022 4.168136 1.712809 76 8 0 0.529744 4.136331 0.493434 77 7 0 0.782030 5.103951 2.525849 78 1 0 0.538583 5.078603 3.505644 79 6 0 1.705898 6.126475 2.055787 80 1 0 1.261414 6.688345 1.229827 81 1 0 1.923442 6.809623 2.878272 82 1 0 2.640330 5.676258 1.705927 83 30 0 0.138680 -1.709406 0.924879 84 6 0 4.044475 -2.121976 0.365295 85 6 0 3.533215 -2.708677 -0.809233 86 6 0 4.334226 -2.728470 -1.946943 87 6 0 5.620428 -2.173990 -1.919068 88 6 0 6.198448 -1.569310 -0.778610 89 6 0 7.513863 -0.996958 -0.730907 90 6 0 7.962777 -0.426547 0.475112 91 6 0 7.162515 -0.401174 1.629383 92 6 0 5.874920 -0.965507 1.571744 93 6 0 5.369964 -1.552804 0.388618 94 7 0 8.391674 -1.018630 -1.983395 95 6 0 8.768459 -2.149046 -2.206148 96 6 0 7.892065 -0.184164 -2.895616 97 16 0 3.095432 -2.074452 1.790348 98 8 0 2.886794 -0.649359 2.192248 99 8 0 3.805695 -2.819629 2.876527 100 7 0 1.772015 -2.718618 1.526109 101 1 0 1.776698 -3.697071 1.795142 102 1 0 6.965618 -0.501208 -3.420092 103 1 0 7.686121 0.805328 -2.472041 104 1 0 8.627821 -0.019349 -3.703712 105 1 0 9.264071 -2.636125 -1.348863 106 1 0 8.032124 -2.924645 -2.562692 107 1 0 9.546517 -2.181695 -3.002884 108 1 0 5.273665 -0.951296 2.468567 109 1 0 7.529602 0.038242 2.550427 110 1 0 8.962618 0.000543 0.486460 111 1 0 6.186912 -2.237372 -2.835604 112 1 0 3.976352 -3.180195 -2.867435 113 1 0 2.540204 -3.140071 -0.802727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480248 0.0253555 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3425307301 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21870767 A.U. after 8 cycles Convg = 0.2123D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000533 -0.000002838 0.000003912 2 6 -0.001876433 -0.002358466 -0.005145287 3 1 -0.000008276 -0.000004325 0.000006879 4 1 -0.000005691 -0.000004835 0.000007462 5 6 -0.012292005 0.036810768 -0.026866842 6 8 0.002102608 -0.007628110 0.006829558 7 7 0.015597988 -0.029301261 0.017574761 8 1 -0.000001894 -0.000008227 -0.000000221 9 6 -0.010704966 0.007406601 0.003249009 10 1 -0.000000894 -0.000004701 0.000000500 11 6 0.015968041 0.001205708 0.005722229 12 1 0.000001119 0.000001047 -0.000002338 13 1 0.000000703 -0.000001601 -0.000001814 14 6 0.009778957 -0.045174583 -0.016054665 15 7 -0.000692044 0.036638290 0.027035719 16 1 -0.000006721 -0.000002807 0.000001762 17 6 0.010245809 -0.034931274 0.005140508 18 1 -0.000004779 -0.000001640 0.000000217 19 7 -0.000114186 0.001632296 0.006178042 20 6 -0.021253184 0.031039899 -0.036335057 21 1 0.000009682 0.000002308 -0.000002264 22 6 -0.016278877 0.016880152 0.005477918 23 8 -0.001651116 -0.004544700 0.004327004 24 7 0.010085721 -0.026010356 -0.005443667 25 1 0.000026933 0.000003294 0.000018995 26 6 -0.004474526 0.004297748 -0.003520344 27 1 0.000003573 -0.000000311 0.000005970 28 1 -0.000006095 0.000003665 0.000002051 29 6 0.004013896 0.020501151 -0.014931882 30 8 0.004142514 0.002959122 -0.000236538 31 7 0.003903582 -0.007564044 0.018918551 32 1 -0.000013470 -0.000005843 -0.000018192 33 6 -0.017489755 -0.001500813 -0.009615130 34 1 0.000000225 -0.000004353 -0.000004304 35 6 -0.004629491 0.010259771 0.008010120 36 1 -0.000002005 0.000001342 -0.000001930 37 1 -0.000000506 0.000000766 -0.000001111 38 6 -0.044786197 -0.012764571 0.004703196 39 7 0.037013039 0.027592497 -0.001035720 40 1 -0.000001017 -0.000001074 -0.000000086 41 6 -0.027169551 0.000544467 0.004226838 42 1 0.000001166 -0.000002648 0.000001809 43 7 0.023305120 0.002059410 -0.002174131 44 6 0.022060114 -0.033001793 -0.009026441 45 1 0.000000500 0.000001579 -0.000001528 46 6 -0.007238049 -0.004845691 0.001849211 47 8 0.000661181 0.001067952 0.005792316 48 7 0.013995590 -0.011822345 -0.007290953 49 1 -0.000017185 0.000014120 -0.000011440 50 6 0.000885464 -0.003840772 -0.002075186 51 1 -0.000020643 0.000002915 -0.000000574 52 1 -0.000011841 -0.000023219 -0.000012885 53 1 -0.000000044 0.000010550 0.000012917 54 1 0.000022264 -0.000013631 -0.000012914 55 6 0.000511777 0.002098345 0.000107720 56 1 0.000016392 -0.000006648 0.000002842 57 1 0.000014746 -0.000002891 0.000023299 58 6 -0.019972435 -0.024764725 0.012742243 59 8 0.002811828 -0.001216271 0.001468076 60 7 0.012738085 0.025336589 -0.012422947 61 1 -0.000000972 -0.000004877 0.000007522 62 6 0.003141549 -0.006224721 0.006888871 63 1 -0.000000051 -0.000004473 -0.000001070 64 6 -0.001934106 -0.005318849 0.012152045 65 1 0.000000840 -0.000000727 -0.000002572 66 1 -0.000000328 -0.000003420 -0.000001535 67 6 -0.025261261 -0.020027221 0.011521296 68 7 0.076309182 -0.025704392 -0.003965332 69 6 -0.021739933 0.021542362 -0.006947872 70 1 0.000008466 0.000026920 0.000024503 71 7 0.003855310 0.002461908 0.001478303 72 1 -0.000006928 -0.000019044 -0.000023833 73 6 -0.017365022 0.018831047 -0.012787071 74 1 -0.000000572 0.000000102 0.000002102 75 6 0.002849923 -0.009605512 -0.018480294 76 8 0.001787271 -0.000000929 0.006632856 77 7 -0.008422172 0.010761239 0.007186812 78 1 0.000003527 0.000001879 -0.000005868 79 6 -0.002562980 0.001699573 -0.000198846 80 1 -0.000000770 0.000007396 -0.000004666 81 1 0.000023255 -0.000010403 0.000004467 82 1 -0.000002647 0.000026465 -0.000024152 83 30 -0.009010339 0.046696155 0.019428517 84 6 0.020396848 0.021978477 -0.042043864 85 6 -0.014627927 0.006037245 0.025874891 86 6 -0.001178729 0.025605535 -0.002339390 87 6 0.011132879 -0.014650876 -0.015756684 88 6 0.001682019 -0.006384607 -0.001453968 89 6 -0.008309940 0.009548711 0.003506714 90 6 0.013976492 0.007962837 -0.025310153 91 6 0.010934857 -0.028470450 -0.012309625 92 6 -0.010978849 0.026541187 0.013921603 93 6 -0.006498674 -0.003151545 0.011405210 94 7 -0.256162804 -0.061192891 0.110281151 95 6 0.298418439 0.044787489 0.004155271 96 6 -0.047830674 0.006191558 -0.095645937 97 16 -0.052623183 0.069704516 0.104290206 98 8 0.003228934 -0.000551416 -0.024992356 99 8 0.008761315 0.000416221 -0.020582521 100 7 0.028593964 -0.116483286 -0.042959452 101 1 0.000105633 0.000029717 -0.000004439 102 1 0.000027243 -0.000016087 -0.000026696 103 1 0.000012723 -0.000013921 0.000002837 104 1 -0.000005588 0.000023469 -0.000012535 105 1 -0.000006474 -0.000041150 -0.000006388 106 1 0.000068319 -0.000065915 -0.000076443 107 1 0.000023276 0.000061070 -0.000011963 108 1 0.000000619 -0.000000545 0.000001194 109 1 0.000000670 0.000000340 0.000000254 110 1 -0.000000442 0.000000890 -0.000003285 111 1 -0.000001462 -0.000001286 0.000002853 112 1 0.000000459 0.000000376 0.000000228 113 1 -0.000006459 -0.000007127 0.000013858 ------------------------------------------------------------------- Cartesian Forces: Max 0.298418439 RMS 0.028081947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298586320 RMS 0.022111661 Search for a local minimum. Step number 32 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 Trust test= 1.40D+00 RLast= 7.55D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00007 0.00030 0.00176 0.00491 0.00830 Eigenvalues --- 0.01131 0.01461 0.01599 0.01640 0.01683 Eigenvalues --- 0.01781 0.01823 0.01826 0.01922 0.01946 Eigenvalues --- 0.01988 0.02003 0.02013 0.02029 0.02058 Eigenvalues --- 0.02085 0.02092 0.02145 0.02177 0.02238 Eigenvalues --- 0.02270 0.02354 0.02427 0.02449 0.02779 Eigenvalues --- 0.02923 0.03048 0.04191 0.04660 0.04846 Eigenvalues --- 0.05716 0.05721 0.05856 0.05886 0.05953 Eigenvalues --- 0.06213 0.06646 0.06719 0.07055 0.07221 Eigenvalues --- 0.07422 0.07473 0.07484 0.07547 0.07577 Eigenvalues --- 0.07630 0.07735 0.08170 0.08327 0.08988 Eigenvalues --- 0.09291 0.09343 0.09480 0.09622 0.09708 Eigenvalues --- 0.09718 0.09754 0.10192 0.15277 0.15502 Eigenvalues --- 0.15555 0.15706 0.15768 0.15831 0.15857 Eigenvalues --- 0.15902 0.15908 0.15943 0.15954 0.15966 Eigenvalues --- 0.15970 0.15972 0.15984 0.15991 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16011 Eigenvalues --- 0.16035 0.16050 0.16083 0.16129 0.16888 Eigenvalues --- 0.17187 0.18033 0.26856 0.34609 0.34631 Eigenvalues --- 0.34676 0.34698 0.34726 0.34759 0.34773 Eigenvalues --- 0.34785 0.34791 0.34793 0.34800 0.34809 Eigenvalues --- 0.34815 0.34827 0.34836 0.34843 0.34857 Eigenvalues --- 0.34867 0.34941 0.35005 0.35042 0.35117 Eigenvalues --- 0.35710 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36393 0.38786 0.40240 0.41154 0.45747 Eigenvalues --- 0.45831 0.45895 0.45945 0.45949 0.45971 Eigenvalues --- 0.46015 0.46438 0.53190 0.53351 0.53366 Eigenvalues --- 0.53370 0.53385 0.53404 0.53425 0.53438 Eigenvalues --- 0.53445 0.53888 0.548511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12373779D-06. Quartic linear search produced a step of 0.64998. Iteration 1 RMS(Cart)= 0.00088737 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00070 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00148 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00484 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01734 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03387 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02682 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00406 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00612 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00740 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01663 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02736 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01329 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01061 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00717 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01100 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00577 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01573 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00428 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02965 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02855 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01371 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02493 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00858 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00691 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00137 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02513 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01328 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01548 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00299 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00064 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00211 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00678 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02603 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00495 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00250 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00551 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00296 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02039 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00401 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00204 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 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0.00329 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02076 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00436 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01643 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00902 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00546 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00080 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00083 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00102 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00615 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01071 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01187 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00876 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00262 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00445 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01148 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02442 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01498 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01384 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07222 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02314 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00293 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01367 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01267 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01033 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00031 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00737 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00346 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01751 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01717 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01349 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00661 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00471 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01167 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 0.00041 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00123 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00578 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01094 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.00877 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00436 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00254 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00202 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00052 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00090 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02769 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01155 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02193 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02040 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04036 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01499 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00915 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02627 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02435 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00340 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01135 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01509 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01504 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00144 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00631 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00353 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02667 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00779 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00873 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01534 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00436 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02656 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02618 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00868 0.00000 0.00000 0.00000 32.43904 X92 -11.77866 -0.00678 0.00000 0.00000 0.00000 -11.77866 Y92 7.37938 0.02667 0.00000 0.00000 0.00000 7.37938 Z92 32.09322 0.01500 0.00000 0.00000 0.00000 32.09322 X93 -10.41806 -0.00597 0.00000 0.00000 0.00000 -10.41806 Y93 6.47042 -0.00255 0.00000 0.00000 0.00000 6.47042 Z93 29.98051 0.01149 0.00000 0.00000 0.00000 29.98051 X94 -9.03667 -0.23957 0.00000 0.00000 0.00000 -9.03667 Y94 12.78211 -0.05626 0.00000 0.00000 0.00000 12.78211 Z94 26.52042 0.12169 0.00000 0.00000 0.00000 26.52042 X95 -6.75766 0.29859 0.00000 0.00000 0.00000 -6.75766 Y95 12.96352 0.04657 0.00000 0.00000 0.00000 12.96352 Z95 26.66404 0.00044 0.00000 0.00000 0.00000 26.66404 X96 -10.33491 -0.04986 0.00000 0.00000 0.00000 -10.33491 Y96 12.51377 0.00191 0.00000 0.00000 0.00000 12.51377 Z96 24.37747 -0.09390 0.00000 0.00000 0.00000 24.37747 X97 -11.07380 -0.05098 0.00000 0.00000 0.00000 -11.07380 Y97 1.75556 0.07768 0.00000 0.00000 0.00000 1.75556 Z97 31.93070 0.07603 0.00000 0.00000 0.00000 31.93070 X98 -13.88760 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-0.00072 -0.00056 -0.00128 3.06975 D124 3.07829 0.00021 -0.00036 -0.00010 -0.00046 3.07782 D125 3.07104 -0.00168 -0.00025 0.00030 0.00006 3.07110 D126 -0.13961 0.00087 -0.00061 0.00020 -0.00041 -0.14002 D127 0.01604 -0.00214 -0.00312 0.00058 -0.00255 0.01349 D128 3.11914 0.00343 -0.00312 0.00058 -0.00255 3.11660 D129 1.00155 -0.00039 0.00391 -0.00418 -0.00027 1.00128 D130 3.09187 -0.00039 0.00413 -0.00426 -0.00013 3.09174 D131 -1.09569 -0.00039 0.00382 -0.00416 -0.00034 -1.09603 D132 -2.19539 0.00040 0.00702 -0.00476 0.00226 -2.19312 D133 -0.10507 0.00040 0.00724 -0.00484 0.00240 -0.10266 D134 1.99056 0.00040 0.00693 -0.00473 0.00220 1.99275 D135 3.12981 -0.00063 0.00007 0.00004 0.00011 3.12992 D136 -0.01230 0.00105 0.00007 0.00004 0.00011 -0.01219 D137 3.13210 0.00062 -0.00002 -0.00001 -0.00003 3.13207 D138 -3.12990 0.00047 -0.00007 -0.00004 -0.00012 -3.13002 D139 0.00324 0.00000 -0.00009 -0.00006 -0.00015 0.00309 D140 3.12881 0.00211 -0.00002 -0.00003 -0.00005 3.12876 D141 -3.13250 -0.00195 0.00002 0.00001 0.00003 -3.13247 D142 -0.00447 0.00258 -0.00001 -0.00001 -0.00002 -0.00449 D143 0.01343 0.00565 0.00002 0.00003 0.00005 0.01348 D144 -3.12767 -0.00110 0.00002 0.00003 0.00005 -3.12762 D145 3.14150 0.00204 0.00001 0.00003 0.00003 3.14153 D146 -0.00096 -0.02603 0.00001 0.00003 0.00003 -0.00093 D147 3.13545 0.01119 0.00001 0.00000 0.00000 3.13545 D148 -3.14106 -0.01120 -0.00001 -0.00003 -0.00003 -3.14109 D149 -0.00645 -0.01209 0.00000 -0.00003 -0.00003 -0.00648 D150 3.12842 -0.00064 0.00000 -0.00002 -0.00002 3.12840 D151 -3.13521 -0.00118 -0.00001 0.00000 0.00000 -3.13521 D152 -0.00621 0.00024 -0.00001 -0.00001 -0.00002 -0.00623 D153 0.01314 -0.00002 0.00000 0.00002 0.00002 0.01316 D154 -3.12886 -0.00038 0.00000 0.00002 0.00002 -3.12885 D155 -0.93139 0.01009 0.00156 0.00204 0.00360 -0.92779 D156 1.22556 0.01009 0.00163 0.00208 0.00371 1.22927 D157 -2.97137 0.01008 0.00158 0.00192 0.00350 -2.96787 D158 3.01601 -0.01002 0.00156 0.00204 0.00360 3.01961 D159 -1.11023 -0.01001 0.00163 0.00208 0.00371 -1.10652 D160 0.97603 -0.01002 0.00158 0.00192 0.00350 0.97953 D161 -1.27823 0.00911 -0.00097 -0.00140 -0.00238 -1.28060 D162 0.87302 0.00911 -0.00092 -0.00134 -0.00227 0.87075 D163 2.92137 0.00912 -0.00089 -0.00126 -0.00215 2.91922 D164 1.05986 -0.00915 -0.00097 -0.00140 -0.00238 1.05748 D165 -3.07208 -0.00915 -0.00092 -0.00134 -0.00227 -3.07435 D166 -1.02373 -0.00914 -0.00089 -0.00126 -0.00215 -1.02588 D167 1.65112 0.00193 -0.00021 -0.00215 -0.00236 1.64877 D168 -2.54586 -0.02941 -0.00021 -0.00215 -0.00236 -2.54821 D169 -0.43421 0.02927 -0.00021 -0.00215 -0.00236 -0.43657 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006717 0.001800 NO RMS Displacement 0.000887 0.001200 YES Predicted change in Energy=-8.567682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.024189 5.705251 -2.711522 2 6 0 1.084062 5.529242 -2.182292 3 1 0 1.265106 5.156916 -1.176134 4 1 0 0.572344 6.496906 -2.112191 5 6 0 0.241013 4.592831 -3.045419 6 8 0 0.255772 4.695472 -4.278501 7 7 0 -0.429396 3.639575 -2.403278 8 1 0 -0.455752 3.647288 -1.386128 9 6 0 -1.277412 2.670402 -3.092485 10 1 0 -1.677140 3.150474 -3.993281 11 6 0 -0.463261 1.441726 -3.514541 12 1 0 -1.088676 0.718683 -4.050161 13 1 0 0.293740 1.780649 -4.229761 14 6 0 0.213773 0.759676 -2.339610 15 7 0 1.434268 1.163663 -1.990177 16 1 0 1.947257 1.906011 -2.449258 17 6 0 1.874850 0.487896 -0.896337 18 1 0 2.812034 0.625680 -0.381258 19 7 0 0.895510 -0.381190 -0.535035 20 6 0 -0.149728 -0.239798 -1.409578 21 1 0 -1.050865 -0.831657 -1.391663 22 6 0 -2.408317 2.260112 -2.156345 23 8 0 -2.467314 2.711248 -1.011088 24 7 0 -3.304054 1.410337 -2.643977 25 1 0 -3.186359 0.985258 -3.553784 26 6 0 -4.447374 0.961084 -1.860793 27 1 0 -4.308124 1.325170 -0.840784 28 1 0 -5.374835 1.409135 -2.244815 29 6 0 -4.563991 -0.556264 -1.904441 30 8 0 -3.905857 -1.216803 -2.706640 31 7 0 -5.419014 -1.085135 -1.035918 32 1 0 -6.035082 -0.505080 -0.471179 33 6 0 -5.756697 -2.507449 -0.971173 34 1 0 -5.442090 -2.975778 -1.907038 35 6 0 -5.141122 -3.197666 0.250224 36 1 0 -5.540927 -2.714362 1.147686 37 1 0 -5.467956 -4.244626 0.284753 38 6 0 -3.633925 -3.135932 0.250970 39 7 0 -2.945549 -4.181381 -0.207381 40 1 0 -3.349053 -5.049656 -0.536716 41 6 0 -1.612668 -3.923599 -0.174956 42 1 0 -0.830960 -4.600862 -0.479842 43 7 0 -1.451507 -2.673259 0.321973 44 6 0 -2.684195 -2.157171 0.594537 45 1 0 -2.833255 -1.169783 0.999382 46 6 0 -7.271615 -2.416752 -0.809725 47 8 0 -7.756206 -1.569487 -0.056899 48 7 0 -8.022628 -3.219561 -1.552296 49 1 0 -7.595064 -3.869173 -2.196951 50 6 0 -9.476265 -3.159856 -1.462877 51 1 0 -9.809292 -3.400474 -0.449448 52 1 0 -9.830125 -2.155268 -1.710118 53 1 0 -9.902297 -3.878402 -2.164743 54 1 0 -5.010065 2.673335 2.202103 55 6 0 -4.361934 3.462405 1.806405 56 1 0 -4.269811 3.360359 0.722100 57 1 0 -4.841995 4.417034 2.040798 58 6 0 -3.022779 3.407467 2.533121 59 8 0 -2.967126 3.564760 3.757692 60 7 0 -1.947856 3.196279 1.780610 61 1 0 -2.036189 3.115807 0.770962 62 6 0 -0.607654 3.137928 2.347582 63 1 0 -0.733247 3.342332 3.414000 64 6 0 0.012056 1.753771 2.144095 65 1 0 -0.025018 1.497748 1.083038 66 1 0 1.074095 1.756449 2.423108 67 6 0 -0.686885 0.678514 2.939298 68 7 0 -0.508834 -0.587782 2.575509 69 6 0 -1.251708 -1.420200 3.355738 70 1 0 -1.262506 -2.497553 3.332071 71 7 0 -1.921204 -0.652924 4.240955 72 1 0 -2.511467 -0.980233 4.994348 73 6 0 -1.593730 0.654077 4.017718 74 1 0 -2.049419 1.466562 4.566157 75 6 0 0.301013 4.168164 1.712755 76 8 0 0.529737 4.136343 0.493381 77 7 0 0.782018 5.103990 2.525785 78 1 0 0.536757 5.079910 3.505154 79 6 0 1.705886 6.126509 2.055710 80 1 0 1.261626 6.688263 1.229556 81 1 0 1.923298 6.809725 2.878176 82 1 0 2.640416 5.676235 1.706199 83 30 0 0.138679 -1.709389 0.924903 84 6 0 4.044475 -2.121962 0.365335 85 6 0 3.533219 -2.708679 -0.809187 86 6 0 4.334232 -2.728487 -1.946894 87 6 0 5.620434 -2.174006 -1.919024 88 6 0 6.198451 -1.569310 -0.778573 89 6 0 7.513865 -0.996956 -0.730874 90 6 0 7.962775 -0.426528 0.475138 91 6 0 7.162510 -0.401141 1.629408 92 6 0 5.874916 -0.965476 1.571772 93 6 0 5.369963 -1.552789 0.388653 94 7 0 8.391679 -1.018643 -1.983359 95 6 0 8.768466 -2.149063 -2.206097 96 6 0 7.892072 -0.184191 -2.895593 97 16 0 3.095429 -2.074421 1.790385 98 8 0 2.886788 -0.649322 2.192265 99 8 0 3.805690 -2.819582 2.876575 100 7 0 1.772012 -2.718591 1.526151 101 1 0 1.777338 -3.697556 1.793129 102 1 0 6.966871 -0.502505 -3.421626 103 1 0 7.683981 0.804612 -2.471542 104 1 0 8.628616 -0.017558 -3.702670 105 1 0 9.260845 -2.637380 -1.347744 106 1 0 8.032631 -2.923687 -2.566097 107 1 0 9.549207 -2.181592 -3.000397 108 1 0 5.273675 -0.951267 2.468593 109 1 0 7.529590 0.038285 2.550437 110 1 0 8.962598 0.000584 0.486464 111 1 0 6.186967 -2.237418 -2.835515 112 1 0 3.976374 -3.180244 -2.867365 113 1 0 2.540185 -3.140002 -0.802802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480249 0.0253555 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3471514682 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21870875 A.U. after 7 cycles Convg = 0.4562D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000039803 -0.000050693 -0.000068025 2 6 -0.001704379 -0.002272910 -0.005011936 3 1 -0.000078011 -0.000054352 -0.000019997 4 1 -0.000056464 -0.000000971 0.000001257 5 6 -0.012314899 0.036820683 -0.026904659 6 8 0.002112174 -0.007628758 0.006828976 7 7 0.015594467 -0.029304195 0.017582940 8 1 0.000008451 -0.000000060 0.000001954 9 6 -0.010705053 0.007403637 0.003241430 10 1 0.000002086 -0.000006266 0.000000205 11 6 0.015968908 0.001207784 0.005718156 12 1 -0.000002943 -0.000000115 0.000000740 13 1 -0.000002991 0.000000764 0.000001962 14 6 0.009778374 -0.045177064 -0.016053009 15 7 -0.000682339 0.036638267 0.027034298 16 1 -0.000007930 0.000000010 0.000001400 17 6 0.010262871 -0.034928100 0.005134487 18 1 -0.000016640 -0.000003029 0.000001608 19 7 -0.000121947 0.001630533 0.006174954 20 6 -0.021273703 0.031036763 -0.036322560 21 1 0.000023892 0.000006518 -0.000012434 22 6 -0.016256781 0.016889375 0.005492099 23 8 -0.001673805 -0.004550622 0.004313788 24 7 0.010111248 -0.026019067 -0.005442777 25 1 0.000005554 0.000001524 0.000004793 26 6 -0.004480198 0.004302352 -0.003490912 27 1 0.000000861 0.000001281 0.000001365 28 1 0.000000655 0.000001169 -0.000001159 29 6 0.004002459 0.020485322 -0.014943337 30 8 0.004146999 0.002972844 -0.000235486 31 7 0.003894377 -0.007574306 0.018914169 32 1 -0.000009093 0.000007730 -0.000009627 33 6 -0.017477958 -0.001503477 -0.009617436 34 1 0.000000312 -0.000002701 -0.000000599 35 6 -0.004634391 0.010260564 0.008014164 36 1 -0.000001102 0.000002440 -0.000002077 37 1 0.000000241 0.000001547 -0.000003498 38 6 -0.044786927 -0.012766264 0.004706354 39 7 0.037010957 0.027592168 -0.001035374 40 1 -0.000001528 -0.000000904 -0.000004493 41 6 -0.027170723 0.000542021 0.004217242 42 1 0.000000740 -0.000001298 0.000010823 43 7 0.023310561 0.002060260 -0.002178582 44 6 0.022061124 -0.032994975 -0.009016940 45 1 -0.000000541 -0.000004479 -0.000006882 46 6 -0.007230475 -0.004847328 0.001851440 47 8 0.000653945 0.001067277 0.005777881 48 7 0.013995710 -0.011825467 -0.007272656 49 1 -0.000023821 0.000019501 -0.000024662 50 6 0.000880394 -0.003839416 -0.002086232 51 1 -0.000016568 0.000000208 0.000001593 52 1 -0.000011075 -0.000018388 -0.000006798 53 1 0.000002710 0.000006103 0.000016912 54 1 0.000021061 -0.000010440 -0.000012593 55 6 0.000517368 0.002091801 0.000113176 56 1 0.000012879 -0.000004612 0.000000852 57 1 0.000013539 -0.000001409 0.000020307 58 6 -0.019970167 -0.024763522 0.012735039 59 8 0.002809859 -0.001216279 0.001472496 60 7 0.012732798 0.025328745 -0.012417822 61 1 0.000005256 -0.000004396 0.000002663 62 6 0.003136156 -0.006229626 0.006885250 63 1 -0.000001875 -0.000001323 -0.000002130 64 6 -0.001936593 -0.005317684 0.012147519 65 1 0.000001557 -0.000001859 -0.000001730 66 1 -0.000000191 -0.000002709 -0.000000362 67 6 -0.025258489 -0.020031574 0.011508244 68 7 0.076302516 -0.025681601 -0.003955506 69 6 -0.021723599 0.021560019 -0.006920616 70 1 0.000004489 0.000005780 0.000001751 71 7 0.003853191 0.002466544 0.001479320 72 1 -0.000005751 -0.000017197 -0.000020459 73 6 -0.017370150 0.018807749 -0.012802841 74 1 0.000001350 0.000011124 0.000010125 75 6 0.002824674 -0.009620865 -0.018493883 76 8 0.001814114 0.000013640 0.006654269 77 7 -0.008423106 0.010742152 0.007168704 78 1 0.000021897 0.000030046 0.000013479 79 6 -0.002569382 0.001699359 -0.000179475 80 1 -0.000004781 0.000005846 -0.000009213 81 1 0.000019401 -0.000010959 0.000000204 82 1 0.000000028 0.000019783 -0.000029190 83 30 -0.009009800 0.046692129 0.019435534 84 6 0.020398904 0.021983912 -0.042035689 85 6 -0.014632001 0.006048904 0.025863075 86 6 -0.001178937 0.025612380 -0.002333381 87 6 0.011130172 -0.014648249 -0.015745097 88 6 0.001676019 -0.006386978 -0.001447943 89 6 -0.008305909 0.009504816 0.003488170 90 6 0.013974375 0.007965541 -0.025315095 91 6 0.010941046 -0.028473798 -0.012316955 92 6 -0.010975433 0.026543193 0.013918139 93 6 -0.006496562 -0.003153218 0.011406723 94 7 -0.256181710 -0.061213041 0.110357744 95 6 0.298433045 0.044827737 0.004068047 96 6 -0.047775324 0.006225032 -0.095677313 97 16 -0.052619562 0.069708240 0.104303756 98 8 0.003243816 -0.000579762 -0.024993694 99 8 0.008760992 0.000428105 -0.020593660 100 7 0.028545178 -0.116455968 -0.042992058 101 1 0.000132335 -0.000000087 0.000027743 102 1 0.000015999 -0.000000572 -0.000008845 103 1 0.000016538 -0.000010689 0.000002436 104 1 -0.000003670 0.000008995 -0.000001641 105 1 -0.000013434 -0.000032181 -0.000021281 106 1 0.000052253 -0.000052673 -0.000048276 107 1 0.000005605 0.000020274 -0.000005122 108 1 -0.000002069 -0.000005625 0.000005606 109 1 -0.000003048 0.000003180 0.000005940 110 1 -0.000001040 0.000005704 -0.000001581 111 1 0.000000390 0.000001421 -0.000002189 112 1 0.000002852 -0.000001874 -0.000006165 113 1 -0.000007054 -0.000014823 0.000020649 ------------------------------------------------------------------- Cartesian Forces: Max 0.298433045 RMS 0.028083741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298560582 RMS 0.022111539 Search for a local minimum. Step number 33 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 Trust test= 1.26D+00 RLast= 1.61D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00005 0.00030 0.00182 0.00383 0.00755 Eigenvalues --- 0.01245 0.01444 0.01595 0.01630 0.01679 Eigenvalues --- 0.01781 0.01822 0.01826 0.01922 0.01946 Eigenvalues --- 0.01988 0.02002 0.02011 0.02016 0.02054 Eigenvalues --- 0.02084 0.02091 0.02145 0.02177 0.02232 Eigenvalues --- 0.02263 0.02311 0.02427 0.02430 0.02777 Eigenvalues --- 0.02989 0.03026 0.04191 0.04660 0.04846 Eigenvalues --- 0.05715 0.05721 0.05856 0.05884 0.05954 Eigenvalues --- 0.06213 0.06646 0.06771 0.07050 0.07256 Eigenvalues --- 0.07460 0.07483 0.07544 0.07570 0.07628 Eigenvalues --- 0.07689 0.08168 0.08314 0.08367 0.08996 Eigenvalues --- 0.09296 0.09343 0.09481 0.09623 0.09708 Eigenvalues --- 0.09719 0.09754 0.10196 0.15267 0.15521 Eigenvalues --- 0.15649 0.15703 0.15739 0.15828 0.15851 Eigenvalues --- 0.15901 0.15926 0.15938 0.15954 0.15968 Eigenvalues --- 0.15971 0.15972 0.15986 0.15991 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16012 Eigenvalues --- 0.16035 0.16066 0.16105 0.16513 0.16896 Eigenvalues --- 0.17192 0.17981 0.26857 0.34594 0.34621 Eigenvalues --- 0.34676 0.34700 0.34732 0.34769 0.34780 Eigenvalues --- 0.34787 0.34793 0.34800 0.34807 0.34809 Eigenvalues --- 0.34817 0.34835 0.34836 0.34852 0.34866 Eigenvalues --- 0.34899 0.35004 0.35041 0.35114 0.35221 Eigenvalues --- 0.35710 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36399 0.39404 0.40229 0.40724 0.45747 Eigenvalues --- 0.45833 0.45895 0.45943 0.45950 0.45972 Eigenvalues --- 0.46013 0.46438 0.53145 0.53350 0.53367 Eigenvalues --- 0.53370 0.53386 0.53403 0.53426 0.53438 Eigenvalues --- 0.53446 0.54032 0.543301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.07634152D-06. Quartic linear search produced a step of 0.37695. Iteration 1 RMS(Cart)= 0.00315057 RMS(Int)= 0.00003040 Iteration 2 RMS(Cart)= 0.00003135 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00071 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00148 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00484 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01735 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03387 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02683 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00407 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00612 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00740 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01664 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02736 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01330 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01061 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00717 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01100 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00577 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01573 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00428 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02965 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02855 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01371 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02493 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00858 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00691 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00137 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02513 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 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0.00001 -3.13247 D142 -0.00449 0.00258 -0.00001 0.00000 -0.00001 -0.00449 D143 0.01348 0.00565 0.00002 -0.00001 0.00001 0.01349 D144 -3.12762 -0.00110 0.00002 -0.00001 0.00001 -3.12761 D145 3.14153 0.00204 0.00001 0.00001 0.00003 3.14156 D146 -0.00093 -0.02603 0.00001 0.00001 0.00003 -0.00091 D147 3.13545 0.01119 0.00000 -0.00001 -0.00001 3.13544 D148 -3.14109 -0.01120 -0.00001 -0.00001 -0.00003 -3.14112 D149 -0.00648 -0.01208 -0.00001 -0.00002 -0.00003 -0.00652 D150 3.12840 -0.00064 -0.00001 -0.00002 -0.00003 3.12837 D151 -3.13521 -0.00118 0.00000 0.00001 0.00001 -3.13520 D152 -0.00623 0.00024 -0.00001 -0.00001 -0.00002 -0.00625 D153 0.01316 -0.00002 0.00001 0.00002 0.00003 0.01319 D154 -3.12885 -0.00038 0.00001 0.00002 0.00003 -3.12882 D155 -0.92779 0.01007 0.00136 0.00065 0.00201 -0.92579 D156 1.22927 0.01007 0.00140 0.00068 0.00208 1.23135 D157 -2.96787 0.01006 0.00132 0.00061 0.00192 -2.96595 D158 3.01961 -0.01003 0.00136 0.00065 0.00201 3.02161 D159 -1.10652 -0.01003 0.00140 0.00068 0.00208 -1.10444 D160 0.97953 -0.01003 0.00132 0.00061 0.00192 0.98145 D161 -1.28060 0.00912 -0.00090 -0.00037 -0.00126 -1.28186 D162 0.87075 0.00912 -0.00085 -0.00034 -0.00119 0.86956 D163 2.91922 0.00912 -0.00081 -0.00031 -0.00112 2.91810 D164 1.05748 -0.00914 -0.00090 -0.00037 -0.00126 1.05622 D165 -3.07435 -0.00914 -0.00085 -0.00034 -0.00119 -3.07554 D166 -1.02588 -0.00914 -0.00081 -0.00031 -0.00112 -1.02700 D167 1.64877 0.00196 -0.00089 -0.00216 -0.00305 1.64572 D168 -2.54821 -0.02941 -0.00089 -0.00216 -0.00305 -2.55126 D169 -0.43657 0.02930 -0.00089 -0.00216 -0.00305 -0.43961 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.034059 0.001800 NO RMS Displacement 0.003151 0.001200 NO Predicted change in Energy=-6.213095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.032376 5.689150 -2.702149 2 6 0 1.084073 5.529257 -2.182239 3 1 0 1.249212 5.167305 -1.169740 4 1 0 0.582552 6.503455 -2.131475 5 6 0 0.241025 4.592853 -3.045376 6 8 0 0.255788 4.695502 -4.278457 7 7 0 -0.429388 3.639594 -2.403243 8 1 0 -0.456091 3.647418 -1.386131 9 6 0 -1.277403 2.670427 -3.092460 10 1 0 -1.677155 3.150493 -3.993251 11 6 0 -0.463253 1.441752 -3.514522 12 1 0 -1.088639 0.718719 -4.050195 13 1 0 0.293741 1.780671 -4.229750 14 6 0 0.213776 0.759694 -2.339593 15 7 0 1.434271 1.163676 -1.990153 16 1 0 1.947149 1.906194 -2.449088 17 6 0 1.874849 0.487901 -0.896316 18 1 0 2.812082 0.625579 -0.381302 19 7 0 0.895506 -0.381186 -0.535024 20 6 0 -0.149729 -0.239787 -1.409569 21 1 0 -1.050943 -0.831523 -1.391511 22 6 0 -2.408312 2.260132 -2.156325 23 8 0 -2.467312 2.711261 -1.011065 24 7 0 -3.304049 1.410363 -2.643966 25 1 0 -3.185704 0.984216 -3.553200 26 6 0 -4.447372 0.961106 -1.860789 27 1 0 -4.308103 1.325088 -0.840735 28 1 0 -5.374814 1.409245 -2.244750 29 6 0 -4.563991 -0.556241 -1.904447 30 8 0 -3.905856 -1.216776 -2.706648 31 7 0 -5.419017 -1.085117 -1.035931 32 1 0 -6.035399 -0.505029 -0.471542 33 6 0 -5.756703 -2.507431 -0.971196 34 1 0 -5.442153 -2.975772 -1.907080 35 6 0 -5.141133 -3.197657 0.250198 36 1 0 -5.540940 -2.714327 1.147646 37 1 0 -5.467974 -4.244613 0.284744 38 6 0 -3.633937 -3.135926 0.250950 39 7 0 -2.945561 -4.181372 -0.207407 40 1 0 -3.349065 -5.049667 -0.536688 41 6 0 -1.612679 -3.923593 -0.174976 42 1 0 -0.831008 -4.600830 -0.480009 43 7 0 -1.451518 -2.673257 0.321962 44 6 0 -2.684206 -2.157169 0.594525 45 1 0 -2.833219 -1.169802 0.999437 46 6 0 -7.271622 -2.416732 -0.809752 47 8 0 -7.756213 -1.569472 -0.056921 48 7 0 -8.022634 -3.219535 -1.552331 49 1 0 -7.595055 -3.869300 -2.196818 50 6 0 -9.476271 -3.159828 -1.462916 51 1 0 -9.808861 -3.396256 -0.448388 52 1 0 -9.830684 -2.156429 -1.714308 53 1 0 -9.902221 -3.881446 -2.161669 54 1 0 -5.009271 2.671789 2.200431 55 6 0 -4.361939 3.462402 1.806427 56 1 0 -4.269639 3.362433 0.721944 57 1 0 -4.843051 4.415994 2.042766 58 6 0 -3.022786 3.407457 2.533147 59 8 0 -2.967136 3.564742 3.757719 60 7 0 -1.947861 3.196272 1.780637 61 1 0 -2.036231 3.115828 0.770996 62 6 0 -0.607661 3.137915 2.347613 63 1 0 -0.733249 3.342326 3.414029 64 6 0 0.012048 1.753758 2.144119 65 1 0 -0.025031 1.497744 1.083057 66 1 0 1.074085 1.756427 2.423128 67 6 0 -0.686898 0.678497 2.939312 68 7 0 -0.508848 -0.587797 2.575515 69 6 0 -1.251726 -1.420219 3.355736 70 1 0 -1.261664 -2.497602 3.332700 71 7 0 -1.921223 -0.652947 4.240956 72 1 0 -2.511748 -0.980226 4.994155 73 6 0 -1.593747 0.654054 4.017729 74 1 0 -2.049636 1.466542 4.566008 75 6 0 0.301009 4.168154 1.712796 76 8 0 0.529738 4.136341 0.493423 77 7 0 0.782014 5.103974 2.525833 78 1 0 0.535715 5.080579 3.504954 79 6 0 1.705885 6.126494 2.055769 80 1 0 1.261313 6.689074 1.230333 81 1 0 1.924226 6.808971 2.878598 82 1 0 2.639976 5.676059 1.705303 83 30 0 0.138668 -1.709393 0.924903 84 6 0 4.044465 -2.121970 0.365344 85 6 0 3.533212 -2.708678 -0.809183 86 6 0 4.334228 -2.728479 -1.946888 87 6 0 5.620431 -2.174000 -1.919010 88 6 0 6.198445 -1.569313 -0.778553 89 6 0 7.513860 -0.996962 -0.730846 90 6 0 7.962768 -0.426543 0.475171 91 6 0 7.162499 -0.401162 1.629438 92 6 0 5.874905 -0.965494 1.571795 93 6 0 5.369954 -1.552799 0.388671 94 7 0 8.391678 -1.018642 -1.983329 95 6 0 8.768464 -2.149060 -2.206073 96 6 0 7.892075 -0.184182 -2.895559 97 16 0 3.095415 -2.074436 1.790392 98 8 0 2.886775 -0.649340 2.192281 99 8 0 3.805671 -2.819606 2.876579 100 7 0 1.771998 -2.718603 1.526149 101 1 0 1.778218 -3.698301 1.790482 102 1 0 6.967521 -0.503168 -3.422435 103 1 0 7.682854 0.804252 -2.471246 104 1 0 8.629043 -0.016593 -3.702108 105 1 0 9.259039 -2.638092 -1.347134 106 1 0 8.032890 -2.923204 -2.568049 107 1 0 9.550701 -2.181512 -2.999053 108 1 0 5.273675 -0.951313 2.468619 109 1 0 7.529577 0.038249 2.550469 110 1 0 8.962582 0.000585 0.486481 111 1 0 6.186983 -2.237407 -2.835480 112 1 0 3.976378 -3.180231 -2.867358 113 1 0 2.540138 -3.139909 -0.802860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480248 0.0253555 0.0225007 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3434369388 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21870948 A.U. after 7 cycles Convg = 0.6634D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006873 -0.000012633 -0.000011585 2 6 -0.001820821 -0.002263826 -0.005230045 3 1 -0.000012656 -0.000014608 -0.000000028 4 1 -0.000021600 -0.000006572 0.000004636 5 6 -0.012364182 0.036716117 -0.026851794 6 8 0.002114319 -0.007585414 0.006848013 7 7 0.015609958 -0.029304686 0.017568728 8 1 0.000007580 0.000006460 0.000004606 9 6 -0.010685499 0.007405161 0.003234132 10 1 0.000000938 -0.000002426 0.000002202 11 6 0.015967583 0.001208704 0.005713527 12 1 -0.000003633 0.000000158 0.000003444 13 1 -0.000005336 0.000002589 0.000003747 14 6 0.009777903 -0.045178554 -0.016050809 15 7 -0.000684218 0.036637152 0.027033650 16 1 -0.000003190 0.000001030 0.000002127 17 6 0.010266293 -0.034928034 0.005130853 18 1 -0.000022469 -0.000003390 0.000002412 19 7 -0.000124864 0.001630683 0.006172494 20 6 -0.021280556 0.031034870 -0.036316443 21 1 0.000030166 0.000008835 -0.000018472 22 6 -0.016234970 0.016899424 0.005503406 23 8 -0.001696241 -0.004556238 0.004307153 24 7 0.010133187 -0.026024728 -0.005441832 25 1 -0.000013425 -0.000001115 -0.000008432 26 6 -0.004486882 0.004307207 -0.003464602 27 1 -0.000001969 0.000002555 -0.000003393 28 1 0.000006665 -0.000001233 -0.000003512 29 6 0.003993789 0.020472703 -0.014955621 30 8 0.004151138 0.002985809 -0.000233255 31 7 0.003882458 -0.007582628 0.018907565 32 1 -0.000001828 0.000019182 0.000002024 33 6 -0.017468167 -0.001508921 -0.009620159 34 1 -0.000000448 0.000000683 0.000003343 35 6 -0.004638595 0.010262310 0.008015123 36 1 0.000000245 0.000002711 -0.000001421 37 1 0.000000609 0.000001530 -0.000004551 38 6 -0.044787543 -0.012766895 0.004708147 39 7 0.037008811 0.027590857 -0.001034951 40 1 -0.000001492 -0.000000416 -0.000006822 41 6 -0.027171547 0.000538251 0.004211877 42 1 0.000000063 0.000000455 0.000015822 43 7 0.023315090 0.002061167 -0.002181992 44 6 0.022062468 -0.032989349 -0.009012040 45 1 -0.000001374 -0.000008902 -0.000009353 46 6 -0.007228310 -0.004848259 0.001848144 47 8 0.000648984 0.001064959 0.005768541 48 7 0.013997146 -0.011825778 -0.007253953 49 1 -0.000027352 0.000020989 -0.000035636 50 6 0.000871819 -0.003838962 -0.002093307 51 1 -0.000011516 -0.000001121 0.000002406 52 1 -0.000008390 -0.000013668 -0.000002783 53 1 0.000005004 0.000003040 0.000019292 54 1 0.000014257 -0.000004685 -0.000009237 55 6 0.000545001 0.002077042 0.000122271 56 1 0.000006008 -0.000001534 -0.000001442 57 1 0.000008803 0.000000557 0.000011477 58 6 -0.019988302 -0.024760175 0.012730141 59 8 0.002815222 -0.001215615 0.001475417 60 7 0.012730281 0.025327116 -0.012416191 61 1 0.000008977 -0.000001627 -0.000001697 62 6 0.003144051 -0.006227920 0.006875803 63 1 0.000000067 0.000000051 -0.000001653 64 6 -0.001934850 -0.005318254 0.012147009 65 1 0.000001118 -0.000001865 -0.000000382 66 1 -0.000000366 -0.000001696 0.000000333 67 6 -0.025254604 -0.020036231 0.011499355 68 7 0.076294675 -0.025657835 -0.003944455 69 6 -0.021707613 0.021574520 -0.006898577 70 1 -0.000000268 -0.000015681 -0.000020002 71 7 0.003848930 0.002469122 0.001475002 72 1 -0.000002533 -0.000009927 -0.000010781 73 6 -0.017373765 0.018788126 -0.012814532 74 1 0.000002886 0.000016886 0.000012722 75 6 0.002783233 -0.009638702 -0.018457786 76 8 0.001847988 -0.000003694 0.006707449 77 7 -0.008405769 0.010720693 0.007147745 78 1 0.000028721 0.000044634 0.000025013 79 6 -0.002572331 0.001709979 -0.000166509 80 1 -0.000015072 0.000007571 -0.000006144 81 1 0.000013418 -0.000012358 -0.000003567 82 1 0.000001554 0.000009629 -0.000033002 83 30 -0.009008002 0.046686964 0.019442017 84 6 0.020401383 0.021996951 -0.042026253 85 6 -0.014639315 0.006055103 0.025858240 86 6 -0.001177259 0.025613686 -0.002330730 87 6 0.011127751 -0.014648397 -0.015737931 88 6 0.001672452 -0.006387551 -0.001444758 89 6 -0.008304579 0.009479585 0.003478735 90 6 0.013972823 0.007967702 -0.025319111 91 6 0.010944490 -0.028475258 -0.012320562 92 6 -0.010972666 0.026543863 0.013917226 93 6 -0.006492597 -0.003152922 0.011406438 94 7 -0.256181564 -0.061228834 0.110397326 95 6 0.298465018 0.044840346 0.004003387 96 6 -0.047741859 0.006241870 -0.095704881 97 16 -0.052615011 0.069716293 0.104320269 98 8 0.003260292 -0.000616646 -0.024995059 99 8 0.008759809 0.000443634 -0.020608282 100 7 0.028540616 -0.116437135 -0.043002518 101 1 0.000109752 -0.000025056 0.000038056 102 1 0.000007523 0.000017078 0.000008197 103 1 0.000019913 -0.000009013 0.000001531 104 1 -0.000005164 -0.000004648 0.000009214 105 1 -0.000019003 -0.000027705 -0.000035740 106 1 0.000018243 -0.000019381 -0.000021240 107 1 -0.000010356 -0.000014787 0.000010454 108 1 -0.000003588 -0.000007985 0.000007318 109 1 -0.000005177 0.000004650 0.000008730 110 1 -0.000001357 0.000007697 0.000000355 111 1 0.000002201 0.000003921 -0.000005152 112 1 0.000004093 -0.000003140 -0.000009632 113 1 -0.000004843 -0.000016246 0.000019952 ------------------------------------------------------------------- Cartesian Forces: Max 0.298465018 RMS 0.028084767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298537563 RMS 0.022110757 Search for a local minimum. Step number 34 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 Trust test= 1.16D+00 RLast= 5.28D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00007 0.00033 0.00176 0.00235 0.00717 Eigenvalues --- 0.01327 0.01421 0.01596 0.01626 0.01677 Eigenvalues --- 0.01781 0.01820 0.01826 0.01923 0.01945 Eigenvalues --- 0.01987 0.01997 0.02004 0.02013 0.02052 Eigenvalues --- 0.02085 0.02091 0.02143 0.02169 0.02252 Eigenvalues --- 0.02269 0.02291 0.02422 0.02428 0.02776 Eigenvalues --- 0.02982 0.03371 0.04192 0.04659 0.04847 Eigenvalues --- 0.05715 0.05722 0.05857 0.05888 0.05955 Eigenvalues --- 0.06214 0.06616 0.06753 0.07027 0.07122 Eigenvalues --- 0.07456 0.07483 0.07544 0.07568 0.07627 Eigenvalues --- 0.07684 0.08099 0.08170 0.08322 0.08980 Eigenvalues --- 0.09293 0.09343 0.09481 0.09623 0.09708 Eigenvalues --- 0.09719 0.09755 0.10199 0.15325 0.15520 Eigenvalues --- 0.15585 0.15698 0.15735 0.15825 0.15848 Eigenvalues --- 0.15900 0.15922 0.15936 0.15954 0.15966 Eigenvalues --- 0.15970 0.15972 0.15988 0.15991 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16027 Eigenvalues --- 0.16061 0.16102 0.16125 0.16470 0.16704 Eigenvalues --- 0.16896 0.17943 0.26860 0.34544 0.34617 Eigenvalues --- 0.34681 0.34701 0.34737 0.34767 0.34777 Eigenvalues --- 0.34787 0.34793 0.34800 0.34809 0.34811 Eigenvalues --- 0.34819 0.34835 0.34838 0.34852 0.34862 Eigenvalues --- 0.34873 0.35005 0.35042 0.35105 0.35145 Eigenvalues --- 0.35710 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36400 0.39063 0.40217 0.41018 0.45748 Eigenvalues --- 0.45838 0.45895 0.45943 0.45949 0.45974 Eigenvalues --- 0.46012 0.46437 0.53072 0.53349 0.53367 Eigenvalues --- 0.53370 0.53387 0.53401 0.53426 0.53438 Eigenvalues --- 0.53448 0.53638 0.543821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.08951507D-07. Quartic linear search produced a step of 0.18582. Iteration 1 RMS(Cart)= 0.00227654 RMS(Int)= 0.00001263 Iteration 2 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00069 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00142 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00495 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01734 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03382 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02679 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00405 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00610 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00741 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01664 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02737 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01329 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01060 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00717 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01099 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00096 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00576 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01572 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00428 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02965 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02855 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01370 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02493 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00858 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00136 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01326 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01548 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00299 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00066 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00210 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00679 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02604 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00496 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00250 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00548 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00294 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02038 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00402 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00205 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00148 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00356 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01050 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01612 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01590 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00090 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00635 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00919 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01087 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00907 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03782 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01359 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00373 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03001 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02984 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00044 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01961 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00442 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00329 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02077 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00436 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01643 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03273 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00902 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00545 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00080 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00083 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00101 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00614 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01070 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01187 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00876 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00262 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00445 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01148 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02441 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01497 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01383 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07221 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02311 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00293 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01365 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01266 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01034 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00032 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00737 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00345 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01752 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01717 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01348 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00657 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00472 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 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0.00074 0.00680 0.00754 -2.09005 D89 -0.00154 0.00123 0.00074 0.00698 0.00772 0.00618 D90 -1.05684 0.00084 -0.00043 -0.00213 -0.00256 -1.05940 D91 2.09418 -0.00086 -0.00043 -0.00213 -0.00256 2.09162 D92 3.08721 0.00085 -0.00039 -0.00192 -0.00230 3.08491 D93 -0.04495 -0.00085 -0.00039 -0.00192 -0.00230 -0.04725 D94 0.96637 0.00085 -0.00044 -0.00211 -0.00255 0.96382 D95 -2.16579 -0.00086 -0.00044 -0.00211 -0.00255 -2.16834 D96 0.04071 -0.00028 0.00000 -0.00003 -0.00002 0.04069 D97 -3.09119 -0.00225 0.00000 -0.00003 -0.00002 -3.09121 D98 -0.04354 -0.00266 0.00000 0.00002 0.00001 -0.04352 D99 3.04541 -0.00034 -0.00001 0.00004 0.00004 3.04544 D100 -1.15547 -0.00062 0.00000 0.00003 0.00002 -1.15545 D101 0.95331 -0.00238 0.00000 0.00003 0.00002 0.95333 D102 0.94483 -0.00520 0.00000 -0.00001 -0.00001 0.94482 D103 2.98162 -0.00446 0.00000 0.00000 0.00000 2.98162 D104 2.97669 -0.00089 0.00000 -0.00005 -0.00005 2.97665 D105 -1.26970 -0.00015 0.00000 -0.00004 -0.00004 -1.26975 D106 0.85518 -0.00001 0.00000 -0.00004 -0.00004 0.85514 D107 -1.19205 0.00215 0.00000 -0.00001 -0.00001 -1.19206 D108 0.84474 0.00289 0.00000 0.00000 0.00000 0.84473 D109 -3.09637 -0.00060 0.00000 0.00002 0.00003 -3.09634 D110 0.00804 0.00461 0.00000 0.00002 0.00003 0.00806 D111 0.69325 -0.00116 0.00000 0.00001 0.00001 0.69326 D112 -2.38861 -0.00163 0.00000 0.00001 0.00001 -2.38859 D113 -1.32078 -0.00203 0.00000 0.00001 0.00001 -1.32078 D114 1.88054 -0.00249 0.00000 0.00001 0.00001 1.88055 D115 0.01712 0.00055 0.00006 -0.00007 -0.00001 0.01711 D116 -3.06965 0.00047 0.00006 -0.00007 -0.00001 -3.06966 D117 -3.07033 0.00193 0.00023 0.00038 0.00061 -3.06972 D118 0.31321 -0.00326 0.00023 0.00038 0.00061 0.31381 D119 2.38068 0.00897 -0.00004 -0.00013 -0.00017 2.38051 D120 -1.11704 0.01902 -0.00004 -0.00013 -0.00017 -1.11721 D121 -3.06812 -0.00013 -0.00007 -0.00049 -0.00056 -3.06868 D122 0.00435 -0.00044 -0.00030 -0.00086 -0.00116 0.00319 D123 3.06853 0.00023 -0.00023 -0.00037 -0.00060 3.06794 D124 3.07754 0.00021 -0.00005 0.00006 0.00001 3.07755 D125 3.07149 -0.00167 0.00007 0.00048 0.00055 3.07204 D126 -0.13991 0.00088 0.00002 0.00054 0.00056 -0.13935 D127 0.01205 -0.00212 -0.00027 0.00183 0.00157 0.01362 D128 3.11516 0.00350 -0.00027 0.00183 0.00157 3.11673 D129 1.00238 -0.00038 0.00020 -0.00333 -0.00313 0.99925 D130 3.09294 -0.00039 0.00022 -0.00347 -0.00325 3.08969 D131 -1.09499 -0.00038 0.00019 -0.00326 -0.00307 -1.09806 D132 -2.19060 0.00041 0.00047 -0.00516 -0.00469 -2.19528 D133 -0.10004 0.00040 0.00049 -0.00530 -0.00481 -0.10484 D134 1.99522 0.00041 0.00046 -0.00509 -0.00463 1.99059 D135 3.13004 -0.00063 0.00002 0.00002 0.00004 3.13008 D136 -0.01207 0.00105 0.00002 0.00002 0.00004 -0.01203 D137 3.13206 0.00061 0.00000 0.00001 0.00001 3.13207 D138 -3.13014 0.00047 -0.00002 -0.00002 -0.00004 -3.13018 D139 0.00297 0.00000 -0.00002 -0.00001 -0.00004 0.00293 D140 3.12875 0.00212 0.00000 -0.00001 -0.00001 3.12874 D141 -3.13247 -0.00195 0.00000 -0.00001 -0.00001 -3.13247 D142 -0.00449 0.00258 0.00000 -0.00001 -0.00002 -0.00451 D143 0.01349 0.00565 0.00000 0.00001 0.00001 0.01350 D144 -3.12761 -0.00109 0.00000 0.00001 0.00001 -3.12760 D145 3.14156 0.00204 0.00000 0.00002 0.00003 3.14159 D146 -0.00091 -0.02602 0.00000 0.00002 0.00003 -0.00088 D147 3.13544 0.01118 0.00000 -0.00001 -0.00001 3.13543 D148 -3.14112 -0.01120 0.00000 -0.00002 -0.00003 -3.14115 D149 -0.00652 -0.01208 -0.00001 -0.00003 -0.00004 -0.00656 D150 3.12837 -0.00064 -0.00001 -0.00002 -0.00002 3.12835 D151 -3.13520 -0.00117 0.00000 0.00001 0.00001 -3.13519 D152 -0.00625 0.00024 0.00000 -0.00001 -0.00001 -0.00627 D153 0.01319 -0.00002 0.00001 0.00002 0.00002 0.01322 D154 -3.12882 -0.00038 0.00001 0.00002 0.00002 -3.12879 D155 -0.92579 0.01006 0.00037 0.00187 0.00225 -0.92354 D156 1.23135 0.01006 0.00039 0.00189 0.00228 1.23363 D157 -2.96595 0.01005 0.00036 0.00172 0.00208 -2.96387 D158 3.02161 -0.01003 0.00037 0.00187 0.00225 3.02386 D159 -1.10444 -0.01004 0.00039 0.00189 0.00228 -1.10216 D160 0.98145 -0.01004 0.00036 0.00172 0.00208 0.98353 D161 -1.28186 0.00912 -0.00023 -0.00138 -0.00162 -1.28348 D162 0.86956 0.00912 -0.00022 -0.00134 -0.00156 0.86800 D163 2.91810 0.00912 -0.00021 -0.00125 -0.00146 2.91664 D164 1.05622 -0.00914 -0.00023 -0.00138 -0.00162 1.05460 D165 -3.07554 -0.00914 -0.00022 -0.00134 -0.00156 -3.07710 D166 -1.02700 -0.00914 -0.00021 -0.00125 -0.00146 -1.02846 D167 1.64572 0.00198 -0.00057 -0.00220 -0.00277 1.64295 D168 -2.55126 -0.02941 -0.00057 -0.00220 -0.00277 -2.55403 D169 -0.43961 0.02932 -0.00057 -0.00220 -0.00277 -0.44238 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.021612 0.001800 NO RMS Displacement 0.002277 0.001200 NO Predicted change in Energy=-4.629941D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.027140 5.699439 -2.708239 2 6 0 1.084058 5.529227 -2.182333 3 1 0 1.259156 5.160812 -1.173747 4 1 0 0.575957 6.499316 -2.119283 5 6 0 0.241010 4.592807 -3.045452 6 8 0 0.255772 4.695436 -4.278536 7 7 0 -0.429399 3.639558 -2.403303 8 1 0 -0.456045 3.647396 -1.386169 9 6 0 -1.277413 2.670377 -3.092502 10 1 0 -1.677221 3.150403 -3.993286 11 6 0 -0.463261 1.441697 -3.514545 12 1 0 -1.088625 0.718656 -4.050236 13 1 0 0.293736 1.780617 -4.229769 14 6 0 0.213772 0.759660 -2.339606 15 7 0 1.434266 1.163651 -1.990174 16 1 0 1.947112 1.906203 -2.449088 17 6 0 1.874847 0.487895 -0.896327 18 1 0 2.812025 0.625685 -0.381244 19 7 0 0.895507 -0.381188 -0.535018 20 6 0 -0.149730 -0.239806 -1.409564 21 1 0 -1.050851 -0.831690 -1.391622 22 6 0 -2.408320 2.260095 -2.156359 23 8 0 -2.467319 2.711243 -1.011107 24 7 0 -3.304055 1.410315 -2.643985 25 1 0 -3.185409 0.983649 -3.552940 26 6 0 -4.447376 0.961069 -1.860798 27 1 0 -4.308100 1.325045 -0.840737 28 1 0 -5.374810 1.409222 -2.244760 29 6 0 -4.563992 -0.556279 -1.904431 30 8 0 -3.905856 -1.216826 -2.706622 31 7 0 -5.419015 -1.085142 -1.035904 32 1 0 -6.035473 -0.504983 -0.471669 33 6 0 -5.756698 -2.507456 -0.971145 34 1 0 -5.442167 -2.975821 -1.907026 35 6 0 -5.141125 -3.197661 0.250259 36 1 0 -5.540927 -2.714298 1.147690 37 1 0 -5.467970 -4.244612 0.284809 38 6 0 -3.633928 -3.135926 0.251008 39 7 0 -2.945551 -4.181378 -0.207333 40 1 0 -3.349063 -5.049674 -0.536601 41 6 0 -1.612669 -3.923595 -0.174908 42 1 0 -0.831005 -4.600870 -0.479873 43 7 0 -1.451510 -2.673250 0.322009 44 6 0 -2.684199 -2.157161 0.594566 45 1 0 -2.833227 -1.169776 0.999426 46 6 0 -7.271617 -2.416758 -0.809701 47 8 0 -7.756209 -1.569487 -0.056884 48 7 0 -8.022628 -3.219575 -1.552265 49 1 0 -7.595044 -3.868614 -2.197475 50 6 0 -9.476265 -3.159870 -1.462849 51 1 0 -9.808123 -3.389978 -0.446671 52 1 0 -9.831646 -2.158331 -1.720460 53 1 0 -9.902061 -3.886220 -2.156758 54 1 0 -5.008399 2.670138 2.198529 55 6 0 -4.361944 3.462427 1.806376 56 1 0 -4.269443 3.364733 0.721699 57 1 0 -4.844198 4.414892 2.044802 58 6 0 -3.022790 3.407497 2.533094 59 8 0 -2.967139 3.564802 3.757664 60 7 0 -1.947865 3.196302 1.780587 61 1 0 -2.036242 3.115821 0.770954 62 6 0 -0.607664 3.137957 2.347561 63 1 0 -0.733290 3.342377 3.413973 64 6 0 0.012047 1.753799 2.144090 65 1 0 -0.025044 1.497769 1.083030 66 1 0 1.074083 1.756469 2.423091 67 6 0 -0.686894 0.678549 2.939302 68 7 0 -0.508842 -0.587750 2.575526 69 6 0 -1.251717 -1.420161 3.355762 70 1 0 -1.261219 -2.497560 3.333042 71 7 0 -1.921214 -0.652876 4.240970 72 1 0 -2.512103 -0.980101 4.993904 73 6 0 -1.593742 0.654122 4.017721 74 1 0 -2.049621 1.466625 4.565985 75 6 0 0.301003 4.168188 1.712726 76 8 0 0.529729 4.136355 0.493353 77 7 0 0.782006 5.104023 2.525747 78 1 0 0.536814 5.079856 3.505126 79 6 0 1.705874 6.126537 2.055664 80 1 0 1.262329 6.686849 1.228168 81 1 0 1.921575 6.810903 2.877604 82 1 0 2.641344 5.676685 1.707996 83 30 0 0.138674 -1.709373 0.924932 84 6 0 4.044471 -2.121949 0.365374 85 6 0 3.533218 -2.708678 -0.809143 86 6 0 4.334233 -2.728496 -1.946848 87 6 0 5.620434 -2.174014 -1.918982 88 6 0 6.198449 -1.569307 -0.778535 89 6 0 7.513862 -0.996952 -0.730840 90 6 0 7.962770 -0.426511 0.475167 91 6 0 7.162503 -0.401114 1.629435 92 6 0 5.874910 -0.965450 1.571803 93 6 0 5.369959 -1.552775 0.388689 94 7 0 8.391679 -1.018651 -1.983324 95 6 0 8.768466 -2.149072 -2.206050 96 6 0 7.892072 -0.184207 -2.895567 97 16 0 3.095423 -2.074394 1.790422 98 8 0 2.886780 -0.649292 2.192288 99 8 0 3.805683 -2.819544 2.876621 100 7 0 1.772007 -2.718568 1.526192 101 1 0 1.779008 -3.698970 1.788145 102 1 0 6.968379 -0.504072 -3.423483 103 1 0 7.681381 0.803735 -2.470930 104 1 0 8.629569 -0.015399 -3.701415 105 1 0 9.257009 -2.638850 -1.346474 106 1 0 8.033163 -2.922668 -2.570162 107 1 0 9.552282 -2.181450 -2.997574 108 1 0 5.273687 -0.951275 2.468635 109 1 0 7.529591 0.038307 2.550459 110 1 0 8.962576 0.000639 0.486449 111 1 0 6.187003 -2.237433 -2.835437 112 1 0 3.976384 -3.180259 -2.867316 113 1 0 2.540116 -3.139861 -0.802753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480249 0.0253555 0.0225007 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3491096611 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871011 A.U. after 7 cycles Convg = 0.5197D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000021962 -0.000025439 -0.000038218 2 6 -0.001787517 -0.002299496 -0.005095810 3 1 -0.000033594 -0.000025158 -0.000013919 4 1 -0.000030266 0.000000714 -0.000006430 5 6 -0.012333758 0.036781878 -0.026883227 6 8 0.002114262 -0.007610007 0.006839291 7 7 0.015604298 -0.029310628 0.017579056 8 1 0.000009085 0.000009085 0.000002459 9 6 -0.010695465 0.007394566 0.003235247 10 1 0.000001783 0.000000068 0.000001074 11 6 0.015965908 0.001213884 0.005712912 12 1 -0.000003915 -0.000000626 0.000003624 13 1 -0.000004484 0.000002698 0.000003817 14 6 0.009778963 -0.045178535 -0.016051842 15 7 -0.000689902 0.036635220 0.027032625 16 1 -0.000001109 0.000002421 0.000000753 17 6 0.010259865 -0.034931732 0.005134022 18 1 -0.000018062 -0.000002331 0.000002299 19 7 -0.000126166 0.001633352 0.006168662 20 6 -0.021270526 0.031037745 -0.036320526 21 1 0.000022908 0.000007063 -0.000014852 22 6 -0.016227872 0.016902353 0.005515345 23 8 -0.001704147 -0.004559264 0.004298549 24 7 0.010145465 -0.026028572 -0.005442689 25 1 -0.000021939 -0.000002465 -0.000014774 26 6 -0.004489652 0.004310113 -0.003453926 27 1 -0.000003929 0.000002713 -0.000005461 28 1 0.000008005 -0.000002826 -0.000003821 29 6 0.003990345 0.020468847 -0.014957583 30 8 0.004154599 0.002991615 -0.000234452 31 7 0.003873880 -0.007577228 0.018899106 32 1 0.000005282 0.000018205 0.000009822 33 6 -0.017468998 -0.001515581 -0.009617550 34 1 -0.000000464 0.000003078 0.000004704 35 6 -0.004639045 0.010264092 0.008011663 36 1 0.000001111 0.000001489 -0.000000322 37 1 0.000000644 0.000000764 -0.000003205 38 6 -0.044786992 -0.012765745 0.004707691 39 7 0.037008317 0.027588716 -0.001034633 40 1 -0.000000730 0.000000199 -0.000005992 41 6 -0.027171997 0.000534464 0.004214095 42 1 -0.000000287 0.000001325 0.000013568 43 7 0.023316052 0.002061815 -0.002183451 44 6 0.022062833 -0.032988732 -0.009014102 45 1 -0.000001343 -0.000007736 -0.000007599 46 6 -0.007245734 -0.004842122 0.001824227 47 8 0.000657437 0.001058594 0.005777510 48 7 0.013995313 -0.011825310 -0.007235326 49 1 -0.000022612 0.000016289 -0.000035881 50 6 0.000860894 -0.003842267 -0.002092545 51 1 -0.000005067 0.000003564 0.000001736 52 1 -0.000000477 -0.000002888 -0.000003043 53 1 0.000006837 -0.000004558 0.000013821 54 1 0.000007088 -0.000000522 -0.000005159 55 6 0.000572429 0.002065070 0.000125729 56 1 0.000000431 0.000000517 -0.000001801 57 1 0.000003564 0.000001003 0.000004347 58 6 -0.020005096 -0.024749071 0.012725758 59 8 0.002822531 -0.001220075 0.001477457 60 7 0.012732707 0.025323550 -0.012411477 61 1 0.000007278 0.000000714 -0.000005575 62 6 0.003144465 -0.006234230 0.006881394 63 1 -0.000001285 0.000002107 -0.000001331 64 6 -0.001936436 -0.005322325 0.012144108 65 1 0.000000783 -0.000001266 0.000000980 66 1 0.000000208 0.000000422 0.000000972 67 6 -0.025251789 -0.020035330 0.011495054 68 7 0.076291789 -0.025643783 -0.003937549 69 6 -0.021696833 0.021577814 -0.006891623 70 1 -0.000004203 -0.000027655 -0.000030225 71 7 0.003844779 0.002467715 0.001467559 72 1 0.000000840 -0.000000477 0.000000930 73 6 -0.017373193 0.018782461 -0.012818748 74 1 0.000002678 0.000013791 0.000009839 75 6 0.002819689 -0.009620497 -0.018477897 76 8 0.001822840 -0.000001659 0.006670022 77 7 -0.008405288 0.010745305 0.007147689 78 1 0.000018083 0.000034120 0.000020184 79 6 -0.002565877 0.001713325 -0.000174562 80 1 -0.000016153 0.000002673 -0.000004263 81 1 0.000003426 -0.000003054 -0.000002939 82 1 0.000003520 -0.000007597 -0.000019410 83 30 -0.009009975 0.046680411 0.019449861 84 6 0.020402946 0.022013302 -0.042018094 85 6 -0.014646701 0.006054773 0.025864091 86 6 -0.001172875 0.025609022 -0.002333868 87 6 0.011124699 -0.014647080 -0.015732915 88 6 0.001668865 -0.006388378 -0.001440619 89 6 -0.008301719 0.009452030 0.003467847 90 6 0.013970723 0.007973051 -0.025322778 91 6 0.010945708 -0.028474810 -0.012320098 92 6 -0.010971994 0.026541297 0.013919420 93 6 -0.006490180 -0.003153396 0.011406873 94 7 -0.256188601 -0.061244591 0.110447807 95 6 0.298478916 0.044830448 0.003922487 96 6 -0.047697529 0.006261315 -0.095720438 97 16 -0.052605937 0.069722092 0.104337511 98 8 0.003274812 -0.000649983 -0.024996832 99 8 0.008758022 0.000458586 -0.020621410 100 7 0.028569046 -0.116433870 -0.042998161 101 1 0.000053692 -0.000032039 0.000031467 102 1 -0.000000471 0.000022908 0.000015403 103 1 0.000013788 -0.000005297 0.000000350 104 1 -0.000005127 -0.000010938 0.000012700 105 1 -0.000014608 -0.000013515 -0.000030942 106 1 -0.000013303 0.000012563 0.000005776 107 1 -0.000017096 -0.000033143 0.000018022 108 1 -0.000003400 -0.000006603 0.000005939 109 1 -0.000004912 0.000003946 0.000007606 110 1 -0.000000986 0.000006634 0.000001781 111 1 0.000002626 0.000004340 -0.000005689 112 1 0.000003595 -0.000002878 -0.000008689 113 1 -0.000001074 -0.000010923 0.000009633 ------------------------------------------------------------------- Cartesian Forces: Max 0.298478916 RMS 0.028086323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298518112 RMS 0.022110845 Search for a local minimum. Step number 35 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 Trust test= 1.37D+00 RLast= 3.92D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00007 0.00031 0.00161 0.00230 0.00723 Eigenvalues --- 0.01297 0.01491 0.01611 0.01636 0.01673 Eigenvalues --- 0.01780 0.01810 0.01825 0.01876 0.01944 Eigenvalues --- 0.01951 0.01988 0.02003 0.02013 0.02055 Eigenvalues --- 0.02084 0.02089 0.02116 0.02147 0.02193 Eigenvalues --- 0.02263 0.02288 0.02422 0.02430 0.02775 Eigenvalues --- 0.02992 0.03261 0.04192 0.04660 0.04848 Eigenvalues --- 0.05714 0.05721 0.05857 0.05891 0.05954 Eigenvalues --- 0.06214 0.06602 0.06758 0.07043 0.07119 Eigenvalues --- 0.07452 0.07482 0.07546 0.07567 0.07620 Eigenvalues --- 0.07639 0.08165 0.08268 0.08363 0.08970 Eigenvalues --- 0.09291 0.09342 0.09481 0.09622 0.09709 Eigenvalues --- 0.09719 0.09755 0.10202 0.15351 0.15504 Eigenvalues --- 0.15530 0.15695 0.15748 0.15827 0.15846 Eigenvalues --- 0.15899 0.15916 0.15936 0.15954 0.15964 Eigenvalues --- 0.15969 0.15972 0.15988 0.15991 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16067 0.16083 0.16105 0.16367 0.16870 Eigenvalues --- 0.16956 0.18010 0.26863 0.34546 0.34616 Eigenvalues --- 0.34680 0.34702 0.34739 0.34762 0.34773 Eigenvalues --- 0.34787 0.34793 0.34799 0.34806 0.34809 Eigenvalues --- 0.34815 0.34835 0.34839 0.34852 0.34861 Eigenvalues --- 0.34871 0.35005 0.35042 0.35112 0.35203 Eigenvalues --- 0.35711 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36395 0.38396 0.40231 0.41655 0.45749 Eigenvalues --- 0.45839 0.45895 0.45945 0.45950 0.45974 Eigenvalues --- 0.46013 0.46438 0.53046 0.53341 0.53360 Eigenvalues --- 0.53370 0.53375 0.53394 0.53412 0.53431 Eigenvalues --- 0.53438 0.53463 0.547081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.89447838D-07. Quartic linear search produced a step of 0.58109. Iteration 1 RMS(Cart)= 0.00105580 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00070 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00146 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00488 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01734 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03386 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02682 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00406 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00611 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00741 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01664 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02736 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01329 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01060 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00716 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01099 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01535 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00096 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00576 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01573 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00428 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02965 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02855 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01370 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02493 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00858 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00689 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00135 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01327 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01548 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00300 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00066 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00490 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00210 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00680 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02604 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00496 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00250 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00547 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00294 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02038 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00402 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00205 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 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0.00328 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02077 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00435 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01644 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03273 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00901 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00546 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00080 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00083 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00100 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00614 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01070 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01187 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00876 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00261 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00444 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01148 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02441 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01496 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01383 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07221 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02310 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00293 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01365 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01265 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01034 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00032 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00738 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00345 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01751 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01716 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01348 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00659 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00471 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 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0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02436 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00340 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01134 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01508 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01503 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00145 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00631 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00352 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02667 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00775 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00873 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01533 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00437 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02657 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00869 0.00000 0.00000 0.00000 32.43904 X92 -11.77866 -0.00677 0.00000 0.00000 0.00000 -11.77866 Y92 7.37938 0.02667 0.00000 0.00000 0.00000 7.37938 Z92 32.09322 0.01500 0.00000 0.00000 0.00000 32.09322 X93 -10.41806 -0.00596 0.00000 0.00000 0.00000 -10.41806 Y93 6.47042 -0.00255 0.00000 0.00000 0.00000 6.47042 Z93 29.98051 0.01149 0.00000 0.00000 0.00000 29.98051 X94 -9.03667 -0.23959 0.00000 0.00000 0.00000 -9.03667 Y94 12.78211 -0.05627 0.00000 0.00000 0.00000 12.78211 Z94 26.52042 0.12179 0.00000 0.00000 0.00000 26.52042 X95 -6.75766 0.29852 0.00000 0.00000 0.00000 -6.75766 Y95 12.96352 0.04659 0.00000 0.00000 0.00000 12.96352 Z95 26.66404 0.00031 0.00000 0.00000 0.00000 26.66404 X96 -10.33491 -0.04976 0.00000 0.00000 0.00000 -10.33491 Y96 12.51377 0.00194 0.00000 0.00000 0.00000 12.51377 Z96 24.37747 -0.09390 0.00000 0.00000 0.00000 24.37747 X97 -11.07380 -0.05098 0.00000 0.00000 0.00000 -11.07380 Y97 1.75556 0.07768 0.00000 0.00000 0.00000 1.75556 Z97 31.93070 0.07612 0.00000 0.00000 0.00000 31.93070 X98 -13.88760 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-0.00009 3.06785 D124 3.07755 0.00020 0.00000 0.00017 0.00018 3.07772 D125 3.07204 -0.00168 0.00032 0.00018 0.00050 3.07254 D126 -0.13935 0.00088 0.00032 0.00036 0.00068 -0.13867 D127 0.01362 -0.00212 0.00091 0.00121 0.00212 0.01574 D128 3.11673 0.00347 0.00091 0.00121 0.00212 3.11884 D129 0.99925 -0.00038 -0.00182 0.00144 -0.00038 0.99887 D130 3.08969 -0.00039 -0.00189 0.00139 -0.00049 3.08920 D131 -1.09806 -0.00038 -0.00179 0.00146 -0.00032 -1.09839 D132 -2.19528 0.00040 -0.00272 0.00023 -0.00249 -2.19777 D133 -0.10484 0.00040 -0.00279 0.00019 -0.00260 -0.10745 D134 1.99059 0.00041 -0.00269 0.00026 -0.00243 1.98816 D135 3.13008 -0.00062 0.00002 -0.00002 0.00000 3.13009 D136 -0.01203 0.00105 0.00002 -0.00002 0.00000 -0.01203 D137 3.13207 0.00061 0.00000 0.00001 0.00002 3.13209 D138 -3.13018 0.00047 -0.00002 0.00002 0.00000 -3.13018 D139 0.00293 0.00000 -0.00002 0.00004 0.00002 0.00295 D140 3.12874 0.00212 -0.00001 0.00001 0.00001 3.12875 D141 -3.13247 -0.00195 0.00000 -0.00001 -0.00002 -3.13249 D142 -0.00451 0.00258 -0.00001 0.00000 -0.00001 -0.00452 D143 0.01350 0.00565 0.00001 -0.00001 -0.00001 0.01349 D144 -3.12760 -0.00109 0.00001 -0.00001 -0.00001 -3.12761 D145 3.14159 0.00204 0.00002 0.00000 0.00001 -3.14159 D146 -0.00088 -0.02602 0.00002 0.00000 0.00001 -0.00087 D147 3.13543 0.01118 -0.00001 0.00000 -0.00001 3.13542 D148 -3.14115 -0.01120 -0.00002 0.00000 -0.00001 -3.14116 D149 -0.00656 -0.01208 -0.00002 0.00000 -0.00002 -0.00658 D150 3.12835 -0.00064 -0.00001 0.00000 -0.00001 3.12833 D151 -3.13519 -0.00117 0.00001 0.00000 0.00001 -3.13518 D152 -0.00627 0.00024 -0.00001 0.00000 0.00000 -0.00627 D153 0.01322 -0.00002 0.00001 0.00000 0.00001 0.01323 D154 -3.12879 -0.00038 0.00001 0.00000 0.00001 -3.12878 D155 -0.92354 0.01005 0.00130 0.00006 0.00136 -0.92218 D156 1.23363 0.01004 0.00132 0.00003 0.00136 1.23498 D157 -2.96387 0.01004 0.00121 0.00000 0.00121 -2.96266 D158 3.02386 -0.01004 0.00130 0.00006 0.00136 3.02522 D159 -1.10216 -0.01004 0.00132 0.00003 0.00136 -1.10080 D160 0.98353 -0.01005 0.00121 0.00000 0.00121 0.98474 D161 -1.28348 0.00912 -0.00094 -0.00017 -0.00111 -1.28459 D162 0.86800 0.00912 -0.00091 -0.00018 -0.00108 0.86692 D163 2.91664 0.00912 -0.00085 -0.00016 -0.00101 2.91563 D164 1.05460 -0.00913 -0.00094 -0.00017 -0.00111 1.05349 D165 -3.07710 -0.00913 -0.00091 -0.00018 -0.00108 -3.07818 D166 -1.02846 -0.00913 -0.00085 -0.00016 -0.00101 -1.02947 D167 1.64295 0.00201 -0.00161 -0.00004 -0.00165 1.64130 D168 -2.55403 -0.02940 -0.00161 -0.00004 -0.00165 -2.55568 D169 -0.44238 0.02935 -0.00161 -0.00004 -0.00165 -0.44403 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009412 0.001800 NO RMS Displacement 0.001056 0.001200 YES Predicted change in Energy=-3.324733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.025580 5.702263 -2.710008 2 6 0 1.084050 5.529223 -2.182348 3 1 0 1.261479 5.159579 -1.174628 4 1 0 0.574208 6.498279 -2.116407 5 6 0 0.241002 4.592800 -3.045463 6 8 0 0.255761 4.695425 -4.278547 7 7 0 -0.429406 3.639552 -2.403310 8 1 0 -0.455934 3.647298 -1.386169 9 6 0 -1.277420 2.670369 -3.092505 10 1 0 -1.677258 3.150375 -3.993284 11 6 0 -0.463268 1.441688 -3.514545 12 1 0 -1.088628 0.718656 -4.050247 13 1 0 0.293739 1.780630 -4.229748 14 6 0 0.213767 0.759655 -2.339605 15 7 0 1.434262 1.163647 -1.990177 16 1 0 1.947041 1.906308 -2.448995 17 6 0 1.874845 0.487895 -0.896328 18 1 0 2.811914 0.625894 -0.381104 19 7 0 0.895505 -0.381188 -0.535015 20 6 0 -0.149733 -0.239808 -1.409560 21 1 0 -1.050688 -0.831957 -1.391862 22 6 0 -2.408325 2.260089 -2.156359 23 8 0 -2.467323 2.711240 -1.011108 24 7 0 -3.304061 1.410308 -2.643980 25 1 0 -3.185375 0.983575 -3.552900 26 6 0 -4.447380 0.961063 -1.860791 27 1 0 -4.308108 1.325073 -0.840739 28 1 0 -5.374811 1.409196 -2.244782 29 6 0 -4.563995 -0.556286 -1.904419 30 8 0 -3.905861 -1.216834 -2.706609 31 7 0 -5.419017 -1.085146 -1.035889 32 1 0 -6.035418 -0.504935 -0.471654 33 6 0 -5.756699 -2.507461 -0.971125 34 1 0 -5.442166 -2.975832 -1.907001 35 6 0 -5.141123 -3.197661 0.250280 36 1 0 -5.540922 -2.714291 1.147706 37 1 0 -5.467971 -4.244610 0.284805 38 6 0 -3.633927 -3.135925 0.251026 39 7 0 -2.945550 -4.181379 -0.207312 40 1 0 -3.349074 -5.049653 -0.536621 41 6 0 -1.612668 -3.923595 -0.174891 42 1 0 -0.830995 -4.600929 -0.479697 43 7 0 -1.451509 -2.673248 0.322022 44 6 0 -2.684198 -2.157159 0.594579 45 1 0 -2.833266 -1.169743 0.999348 46 6 0 -7.271618 -2.416762 -0.809679 47 8 0 -7.756209 -1.569489 -0.056863 48 7 0 -8.022630 -3.219582 -1.552239 49 1 0 -7.595044 -3.867734 -2.198338 50 6 0 -9.476267 -3.159878 -1.462821 51 1 0 -9.807492 -3.384892 -0.445330 52 1 0 -9.832417 -2.159860 -1.725414 53 1 0 -9.901968 -3.890036 -2.152770 54 1 0 -5.007403 2.668247 2.196409 55 6 0 -4.361944 3.462432 1.806376 56 1 0 -4.269213 3.367367 0.721480 57 1 0 -4.845481 4.413616 2.047178 58 6 0 -3.022788 3.407505 2.533092 59 8 0 -2.967135 3.564814 3.757661 60 7 0 -1.947865 3.196308 1.780584 61 1 0 -2.036254 3.115749 0.770958 62 6 0 -0.607663 3.137966 2.347556 63 1 0 -0.733313 3.342417 3.413960 64 6 0 0.012049 1.753807 2.144088 65 1 0 -0.025065 1.497766 1.083029 66 1 0 1.074088 1.756468 2.423071 67 6 0 -0.686891 0.678560 2.939304 68 7 0 -0.508839 -0.587741 2.575531 69 6 0 -1.251712 -1.420150 3.355771 70 1 0 -1.261139 -2.497553 3.333081 71 7 0 -1.921208 -0.652863 4.240978 72 1 0 -2.512429 -0.980049 4.993666 73 6 0 -1.593737 0.654135 4.017724 74 1 0 -2.049489 1.466640 4.566086 75 6 0 0.301002 4.168195 1.712716 76 8 0 0.529727 4.136359 0.493343 77 7 0 0.782006 5.104032 2.525734 78 1 0 0.538315 5.078811 3.505460 79 6 0 1.705874 6.126546 2.055646 80 1 0 1.262366 6.686522 1.227907 81 1 0 1.921152 6.811178 2.877461 82 1 0 2.641566 5.676913 1.708224 83 30 0 0.138675 -1.709368 0.924940 84 6 0 4.044472 -2.121944 0.365377 85 6 0 3.533217 -2.708677 -0.809137 86 6 0 4.334230 -2.728498 -1.946844 87 6 0 5.620431 -2.174015 -1.918981 88 6 0 6.198447 -1.569304 -0.778537 89 6 0 7.513861 -0.996948 -0.730846 90 6 0 7.962770 -0.426504 0.475159 91 6 0 7.162505 -0.401103 1.629428 92 6 0 5.874912 -0.965440 1.571800 93 6 0 5.369960 -1.552769 0.388688 94 7 0 8.391675 -1.018650 -1.983331 95 6 0 8.768463 -2.149072 -2.206054 96 6 0 7.892066 -0.184210 -2.895575 97 16 0 3.095426 -2.074386 1.790427 98 8 0 2.886783 -0.649282 2.192289 99 8 0 3.805688 -2.819532 2.876627 100 7 0 1.772010 -2.718561 1.526201 101 1 0 1.779477 -3.699418 1.786741 102 1 0 6.968976 -0.504668 -3.424201 103 1 0 7.680360 0.803380 -2.470700 104 1 0 8.629927 -0.014556 -3.700928 105 1 0 9.255765 -2.639303 -1.346115 106 1 0 8.033299 -2.922335 -2.571446 107 1 0 9.553184 -2.181401 -2.996720 108 1 0 5.273689 -0.951275 2.468639 109 1 0 7.529605 0.038318 2.550455 110 1 0 8.962577 0.000658 0.486427 111 1 0 6.187006 -2.237426 -2.835435 112 1 0 3.976375 -3.180250 -2.867323 113 1 0 2.540096 -3.139838 -0.802651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480250 0.0253555 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3501315106 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871059 A.U. after 7 cycles Convg = 0.2960D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004299 -0.000003280 -0.000008509 2 6 -0.001869709 -0.002350000 -0.005133587 3 1 -0.000002409 -0.000004491 -0.000004714 4 1 -0.000006147 0.000000570 -0.000004429 5 6 -0.012315626 0.036791318 -0.026870491 6 8 0.002109976 -0.007614327 0.006838972 7 7 0.015607518 -0.029312754 0.017577124 8 1 0.000003609 0.000008334 0.000001943 9 6 -0.010696656 0.007389683 0.003238302 10 1 0.000000840 0.000002983 0.000000638 11 6 0.015963724 0.001217597 0.005713088 12 1 -0.000002183 -0.000000654 0.000002837 13 1 -0.000002303 0.000001908 0.000002288 14 6 0.009779968 -0.045177320 -0.016053149 15 7 -0.000700498 0.036633086 0.027032776 16 1 0.000002450 0.000002165 -0.000000030 17 6 0.010245482 -0.034936675 0.005138987 18 1 -0.000009146 -0.000000922 0.000001611 19 7 -0.000123408 0.001636840 0.006166807 20 6 -0.021252179 0.031041517 -0.036329359 21 1 0.000010470 0.000003537 -0.000007627 22 6 -0.016227611 0.016902599 0.005519117 23 8 -0.001704823 -0.004560121 0.004297460 24 7 0.010147674 -0.026028489 -0.005443342 25 1 -0.000022878 -0.000002969 -0.000015713 26 6 -0.004490552 0.004310951 -0.003455079 27 1 -0.000004672 0.000002181 -0.000005588 28 1 0.000006652 -0.000003204 -0.000002836 29 6 0.003990309 0.020471369 -0.014953900 30 8 0.004156235 0.002991666 -0.000236438 31 7 0.003870934 -0.007567840 0.018893197 32 1 0.000009049 0.000011938 0.000012891 33 6 -0.017473913 -0.001520742 -0.009613698 34 1 -0.000000597 0.000004422 0.000004428 35 6 -0.004637135 0.010265199 0.008006939 36 1 0.000001440 0.000000091 0.000000698 37 1 0.000000302 -0.000000192 -0.000001159 38 6 -0.044786283 -0.012764124 0.004706049 39 7 0.037008807 0.027586968 -0.001034485 40 1 0.000000062 0.000000635 -0.000003412 41 6 -0.027172038 0.000531960 0.004220051 42 1 -0.000000459 0.000001547 0.000007809 43 7 0.023314734 0.002062095 -0.002182907 44 6 0.022063071 -0.032990819 -0.009019879 45 1 -0.000001086 -0.000004261 -0.000003776 46 6 -0.007265482 -0.004835761 0.001798785 47 8 0.000668202 0.001053061 0.005792343 48 7 0.013998749 -0.011823582 -0.007224674 49 1 -0.000016327 0.000010154 -0.000030745 50 6 0.000852497 -0.003843923 -0.002088385 51 1 -0.000001777 0.000007281 0.000000108 52 1 0.000004576 0.000001786 -0.000005449 53 1 0.000006798 -0.000006893 0.000008471 54 1 0.000000119 0.000002456 -0.000000972 55 6 0.000598990 0.002055148 0.000127718 56 1 -0.000003533 0.000001692 -0.000001686 57 1 -0.000001085 0.000001064 -0.000002114 58 6 -0.020026250 -0.024739988 0.012724828 59 8 0.002831443 -0.001223298 0.001477506 60 7 0.012736994 0.025325303 -0.012411082 61 1 0.000003203 0.000002877 -0.000006120 62 6 0.003151630 -0.006234474 0.006885434 63 1 -0.000000600 0.000001855 -0.000000409 64 6 -0.001935624 -0.005326145 0.012145015 65 1 0.000000095 -0.000000236 0.000001514 66 1 0.000000454 0.000001771 0.000000989 67 6 -0.025250077 -0.020033612 0.011496569 68 7 0.076291185 -0.025638892 -0.003934599 69 6 -0.021693181 0.021574547 -0.006895261 70 1 -0.000006531 -0.000030982 -0.000031562 71 7 0.003841920 0.002464473 0.001460114 72 1 0.000003364 0.000007996 0.000010697 73 6 -0.017370927 0.018785401 -0.012816863 74 1 0.000001779 0.000006919 0.000004301 75 6 0.002845833 -0.009606249 -0.018474864 76 8 0.001798356 -0.000012165 0.006648441 77 7 -0.008397155 0.010768145 0.007154289 78 1 0.000000839 0.000012969 0.000008173 79 6 -0.002558578 0.001718373 -0.000189602 80 1 -0.000016099 -0.000000001 -0.000000093 81 1 -0.000002316 0.000003395 -0.000000488 82 1 0.000003558 -0.000016798 -0.000008228 83 30 -0.009011339 0.046676440 0.019453706 84 6 0.020403553 0.022025591 -0.042013502 85 6 -0.014651837 0.006049949 0.025872972 86 6 -0.001168467 0.025602509 -0.002339659 87 6 0.011122511 -0.014645528 -0.015731978 88 6 0.001666906 -0.006388756 -0.001437799 89 6 -0.008299295 0.009435340 0.003461390 90 6 0.013969415 0.007978771 -0.025324632 91 6 0.010944631 -0.028473048 -0.012316845 92 6 -0.010972993 0.026537610 0.013923048 93 6 -0.006489044 -0.003153957 0.011407466 94 7 -0.256194175 -0.061254049 0.110481683 95 6 0.298482003 0.044807834 0.003864433 96 6 -0.047667018 0.006274048 -0.095724640 97 16 -0.052597888 0.069726489 0.104348010 98 8 0.003282002 -0.000670135 -0.024997819 99 8 0.008756366 0.000467665 -0.020629067 100 7 0.028614260 -0.116442406 -0.042981715 101 1 -0.000009077 -0.000026161 0.000013071 102 1 -0.000004743 0.000021096 0.000015635 103 1 0.000005818 -0.000001994 -0.000000683 104 1 -0.000004811 -0.000011783 0.000011434 105 1 -0.000007536 -0.000000417 -0.000018602 106 1 -0.000034830 0.000036240 0.000023446 107 1 -0.000017047 -0.000035884 0.000020017 108 1 -0.000002032 -0.000003229 0.000002778 109 1 -0.000002973 0.000002019 0.000004045 110 1 -0.000000424 0.000003360 0.000002282 111 1 0.000001966 0.000003150 -0.000003955 112 1 0.000001961 -0.000001660 -0.000004856 113 1 0.000002399 -0.000002742 -0.000001667 ------------------------------------------------------------------- Cartesian Forces: Max 0.298482003 RMS 0.028087080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298507076 RMS 0.022110948 Search for a local minimum. Step number 36 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 Trust test= 1.42D+00 RLast= 1.97D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00008 0.00033 0.00141 0.00211 0.00747 Eigenvalues --- 0.01015 0.01475 0.01606 0.01662 0.01707 Eigenvalues --- 0.01761 0.01781 0.01824 0.01828 0.01946 Eigenvalues --- 0.01972 0.01988 0.02003 0.02013 0.02055 Eigenvalues --- 0.02079 0.02092 0.02107 0.02146 0.02190 Eigenvalues --- 0.02266 0.02320 0.02425 0.02439 0.02775 Eigenvalues --- 0.02982 0.03068 0.04192 0.04661 0.04847 Eigenvalues --- 0.05715 0.05721 0.05857 0.05888 0.05954 Eigenvalues --- 0.06213 0.06612 0.06766 0.07063 0.07393 Eigenvalues --- 0.07461 0.07483 0.07545 0.07573 0.07587 Eigenvalues --- 0.07633 0.08170 0.08186 0.08329 0.08973 Eigenvalues --- 0.09290 0.09342 0.09480 0.09622 0.09709 Eigenvalues --- 0.09718 0.09755 0.10194 0.15319 0.15513 Eigenvalues --- 0.15562 0.15695 0.15753 0.15838 0.15846 Eigenvalues --- 0.15893 0.15902 0.15935 0.15952 0.15960 Eigenvalues --- 0.15968 0.15972 0.15986 0.15989 0.15994 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16040 0.16077 0.16105 0.16550 0.16871 Eigenvalues --- 0.16974 0.18080 0.26859 0.34609 0.34616 Eigenvalues --- 0.34683 0.34703 0.34737 0.34765 0.34771 Eigenvalues --- 0.34787 0.34792 0.34797 0.34803 0.34810 Eigenvalues --- 0.34814 0.34835 0.34838 0.34852 0.34867 Eigenvalues --- 0.34916 0.35005 0.35042 0.35093 0.35138 Eigenvalues --- 0.35711 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36389 0.38227 0.40238 0.41679 0.45749 Eigenvalues --- 0.45834 0.45895 0.45947 0.45949 0.45972 Eigenvalues --- 0.46015 0.46438 0.53148 0.53351 0.53354 Eigenvalues --- 0.53370 0.53378 0.53404 0.53415 0.53435 Eigenvalues --- 0.53438 0.53557 0.549941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.77384222D-07. Quartic linear search produced a step of 0.63803. Iteration 1 RMS(Cart)= 0.00062239 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00070 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00147 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00487 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01734 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03386 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02682 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00406 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00611 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00741 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01664 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02736 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01329 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01060 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00716 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01100 0.00000 0.00000 0.00000 19.76465 X11 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-0.00453 D143 0.01349 0.00565 0.00000 -0.00001 -0.00001 0.01348 D144 -3.12761 -0.00109 0.00000 -0.00001 -0.00001 -3.12762 D145 -3.14159 0.00204 0.00001 -0.00001 0.00000 -3.14159 D146 -0.00087 -0.02602 0.00001 -0.00001 0.00000 -0.00087 D147 3.13542 0.01118 -0.00001 0.00000 0.00000 3.13542 D148 -3.14116 -0.01120 -0.00001 0.00001 0.00000 -3.14116 D149 -0.00658 -0.01208 -0.00001 0.00001 0.00000 -0.00658 D150 3.12833 -0.00064 -0.00001 0.00001 0.00000 3.12834 D151 -3.13518 -0.00117 0.00001 0.00000 0.00000 -3.13518 D152 -0.00627 0.00024 0.00000 0.00001 0.00001 -0.00627 D153 0.01323 -0.00002 0.00001 -0.00001 0.00000 0.01322 D154 -3.12878 -0.00038 0.00001 -0.00001 0.00000 -3.12878 D155 -0.92218 0.01004 0.00087 -0.00008 0.00079 -0.92139 D156 1.23498 0.01004 0.00087 -0.00009 0.00077 1.23575 D157 -2.96266 0.01004 0.00077 -0.00008 0.00070 -2.96197 D158 3.02522 -0.01005 0.00087 -0.00008 0.00079 3.02601 D159 -1.10080 -0.01005 0.00087 -0.00009 0.00077 -1.10003 D160 0.98474 -0.01005 0.00077 -0.00008 0.00070 0.98543 D161 -1.28459 0.00913 -0.00071 -0.00010 -0.00081 -1.28540 D162 0.86692 0.00913 -0.00069 -0.00011 -0.00080 0.86611 D163 2.91563 0.00913 -0.00064 -0.00012 -0.00076 2.91487 D164 1.05349 -0.00913 -0.00071 -0.00010 -0.00081 1.05268 D165 -3.07818 -0.00913 -0.00069 -0.00011 -0.00080 -3.07899 D166 -1.02947 -0.00913 -0.00064 -0.00012 -0.00076 -1.03023 D167 1.64130 0.00202 -0.00105 0.00119 0.00014 1.64144 D168 -2.55568 -0.02940 -0.00105 0.00119 0.00014 -2.55554 D169 -0.44403 0.02936 -0.00105 0.00119 0.00014 -0.44389 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004851 0.001800 NO RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-2.207810D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.025413 5.702481 -2.710188 2 6 0 1.084048 5.529229 -2.182333 3 1 0 1.261428 5.159753 -1.174562 4 1 0 0.574096 6.498273 -2.116430 5 6 0 0.240998 4.592808 -3.045450 6 8 0 0.255756 4.695437 -4.278533 7 7 0 -0.429409 3.639559 -2.403297 8 1 0 -0.455788 3.647199 -1.386152 9 6 0 -1.277424 2.670378 -3.092494 10 1 0 -1.677256 3.150388 -3.993272 11 6 0 -0.463274 1.441698 -3.514539 12 1 0 -1.088644 0.718675 -4.050234 13 1 0 0.293742 1.780663 -4.229721 14 6 0 0.213763 0.759661 -2.339602 15 7 0 1.434258 1.163652 -1.990175 16 1 0 1.947005 1.906377 -2.448930 17 6 0 1.874843 0.487897 -0.896329 18 1 0 2.811809 0.626092 -0.380969 19 7 0 0.895503 -0.381187 -0.535017 20 6 0 -0.149736 -0.239804 -1.409560 21 1 0 -1.050533 -0.832205 -1.392109 22 6 0 -2.408329 2.260096 -2.156347 23 8 0 -2.467324 2.711244 -1.011095 24 7 0 -3.304065 1.410316 -2.643970 25 1 0 -3.185591 0.983939 -3.553080 26 6 0 -4.447384 0.961070 -1.860780 27 1 0 -4.308124 1.325147 -0.840753 28 1 0 -5.374819 1.409155 -2.244818 29 6 0 -4.563999 -0.556278 -1.904413 30 8 0 -3.905866 -1.216825 -2.706605 31 7 0 -5.419020 -1.085141 -1.035883 32 1 0 -6.035243 -0.504916 -0.471485 33 6 0 -5.756703 -2.507456 -0.971123 34 1 0 -5.442138 -2.975818 -1.906990 35 6 0 -5.141125 -3.197660 0.250280 36 1 0 -5.540921 -2.714304 1.147713 37 1 0 -5.467974 -4.244609 0.284774 38 6 0 -3.633929 -3.135925 0.251024 39 7 0 -2.945553 -4.181377 -0.207319 40 1 0 -3.349086 -5.049626 -0.536687 41 6 0 -1.612671 -3.923594 -0.174898 42 1 0 -0.830977 -4.600981 -0.479532 43 7 0 -1.451511 -2.673249 0.322018 44 6 0 -2.684199 -2.157159 0.594579 45 1 0 -2.833312 -1.169715 0.999260 46 6 0 -7.271621 -2.416757 -0.809674 47 8 0 -7.756211 -1.569486 -0.056855 48 7 0 -8.022634 -3.219575 -1.552235 49 1 0 -7.595045 -3.867009 -2.199051 50 6 0 -9.476271 -3.159870 -1.462814 51 1 0 -9.807175 -3.382560 -0.444723 52 1 0 -9.832794 -2.160563 -1.727675 53 1 0 -9.901933 -3.891798 -2.150907 54 1 0 -5.006817 2.667139 2.195176 55 6 0 -4.361941 3.462428 1.806393 56 1 0 -4.269071 3.368931 0.721371 57 1 0 -4.846219 4.412866 2.048582 58 6 0 -3.022784 3.407498 2.533108 59 8 0 -2.967129 3.564804 3.757677 60 7 0 -1.947862 3.196304 1.780597 61 1 0 -2.036253 3.115679 0.770972 62 6 0 -0.607659 3.137959 2.347567 63 1 0 -0.733323 3.342432 3.413964 64 6 0 0.012052 1.753801 2.144094 65 1 0 -0.025078 1.497753 1.083037 66 1 0 1.074095 1.756452 2.423064 67 6 0 -0.686887 0.678551 2.939308 68 7 0 -0.508836 -0.587748 2.575532 69 6 0 -1.251708 -1.420159 3.355770 70 1 0 -1.261439 -2.497552 3.332834 71 7 0 -1.921203 -0.652874 4.240980 72 1 0 -2.512538 -0.980053 4.993581 73 6 0 -1.593731 0.654124 4.017730 74 1 0 -2.049317 1.466624 4.566229 75 6 0 0.301006 4.168190 1.712729 76 8 0 0.529729 4.136357 0.493355 77 7 0 0.782012 5.104025 2.525748 78 1 0 0.539473 5.078008 3.505740 79 6 0 1.705878 6.126539 2.055662 80 1 0 1.261374 6.688323 1.229661 81 1 0 1.923183 6.809629 2.878215 82 1 0 2.640531 5.676700 1.705730 83 30 0 0.138675 -1.709371 0.924936 84 6 0 4.044471 -2.121947 0.365366 85 6 0 3.533213 -2.708677 -0.809149 86 6 0 4.334225 -2.728495 -1.946857 87 6 0 5.620427 -2.174013 -1.918995 88 6 0 6.198445 -1.569305 -0.778550 89 6 0 7.513859 -0.996949 -0.730859 90 6 0 7.962770 -0.426509 0.475147 91 6 0 7.162507 -0.401111 1.629417 92 6 0 5.874913 -0.965447 1.571789 93 6 0 5.369959 -1.552773 0.388677 94 7 0 8.391671 -1.018649 -1.983346 95 6 0 8.768458 -2.149070 -2.206072 96 6 0 7.892061 -0.184206 -2.895587 97 16 0 3.095427 -2.074392 1.790417 98 8 0 2.886785 -0.649290 2.192284 99 8 0 3.805690 -2.819542 2.876614 100 7 0 1.772011 -2.718566 1.526192 101 1 0 1.779418 -3.699438 1.786853 102 1 0 6.969427 -0.505084 -3.424727 103 1 0 7.679603 0.803117 -2.470526 104 1 0 8.630185 -0.013912 -3.700558 105 1 0 9.255032 -2.639553 -1.345933 106 1 0 8.033384 -2.922104 -2.572183 107 1 0 9.553678 -2.181366 -2.996224 108 1 0 5.273685 -0.951282 2.468633 109 1 0 7.529616 0.038310 2.550449 110 1 0 8.962581 0.000654 0.486414 111 1 0 6.187005 -2.237411 -2.835452 112 1 0 3.976363 -3.180232 -2.867349 113 1 0 2.540093 -3.139857 -0.802588 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480250 0.0253555 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3495670030 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871091 A.U. after 6 cycles Convg = 0.6318D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008542 0.000010203 0.000013391 2 6 -0.001923043 -0.002375708 -0.005176549 3 1 0.000015575 0.000010232 0.000003400 4 1 0.000011812 -0.000000016 0.000000243 5 6 -0.012308656 0.036789924 -0.026859162 6 8 0.002106792 -0.007614843 0.006838593 7 7 0.015609868 -0.029310799 0.017574975 8 1 -0.000001105 0.000004145 0.000000657 9 6 -0.010696332 0.007390090 0.003242827 10 1 -0.000000152 0.000003566 -0.000000182 11 6 0.015962875 0.001219238 0.005714221 12 1 -0.000000380 -0.000000666 0.000001295 13 1 -0.000000126 0.000000673 0.000000600 14 6 0.009780631 -0.045175413 -0.016054506 15 7 -0.000708609 0.036631300 0.027033732 16 1 0.000003811 0.000001243 -0.000000588 17 6 0.010231993 -0.034940247 0.005143650 18 1 -0.000000273 0.000000230 0.000000836 19 7 -0.000119073 0.001639189 0.006167094 20 6 -0.021235103 0.031044829 -0.036338509 21 1 -0.000001381 -0.000000028 -0.000000073 22 6 -0.016234462 0.016899969 0.005515156 23 8 -0.001698210 -0.004558759 0.004301672 24 7 0.010140587 -0.026025773 -0.005443756 25 1 -0.000016670 -0.000002117 -0.000011577 26 6 -0.004489351 0.004309502 -0.003466286 27 1 -0.000003727 0.000001134 -0.000003744 28 1 0.000003340 -0.000002314 -0.000001245 29 6 0.003992762 0.020478412 -0.014945305 30 8 0.004155691 0.002986257 -0.000239026 31 7 0.003874779 -0.007557798 0.018892285 32 1 0.000007782 0.000002944 0.000009420 33 6 -0.017481095 -0.001521582 -0.009609400 34 1 -0.000000231 0.000003408 0.000002459 35 6 -0.004633936 0.010265019 0.008003501 36 1 0.000001010 -0.000000793 0.000001032 37 1 -0.000000053 -0.000000698 0.000000501 38 6 -0.044785589 -0.012762847 0.004704201 39 7 0.037010006 0.027586435 -0.001034455 40 1 0.000000495 0.000000650 -0.000000627 41 6 -0.027171702 0.000531751 0.004226716 42 1 -0.000000295 0.000001002 0.000001466 43 7 0.023311885 0.002061911 -0.002180912 44 6 0.022062722 -0.032994479 -0.009026142 45 1 -0.000000448 -0.000000227 -0.000000072 46 6 -0.007281089 -0.004831081 0.001780723 47 8 0.000677941 0.001050031 0.005806992 48 7 0.014001785 -0.011820665 -0.007223128 49 1 -0.000010580 0.000004093 -0.000023458 50 6 0.000851319 -0.003844501 -0.002083489 51 1 -0.000002036 0.000009890 -0.000001222 52 1 0.000006291 0.000002656 -0.000008452 53 1 0.000005545 -0.000007015 0.000003947 54 1 -0.000003211 0.000002833 0.000001404 55 6 0.000611073 0.002052318 0.000126204 56 1 -0.000003972 0.000001508 -0.000000822 57 1 -0.000002985 0.000000513 -0.000004301 58 6 -0.020039155 -0.024735860 0.012725996 59 8 0.002837031 -0.001224744 0.001476557 60 7 0.012740923 0.025329565 -0.012414065 61 1 -0.000000989 0.000003179 -0.000003745 62 6 0.003159693 -0.006232068 0.006888982 63 1 -0.000000205 0.000001256 0.000000420 64 6 -0.001933956 -0.005327680 0.012147548 65 1 -0.000000357 0.000000399 0.000001192 66 1 0.000000379 0.000001899 0.000000591 67 6 -0.025250417 -0.020031441 0.011501848 68 7 0.076293771 -0.025645394 -0.003937058 69 6 -0.021697977 0.021566858 -0.006906773 70 1 -0.000006108 -0.000024313 -0.000023646 71 7 0.003842101 0.002461405 0.001456741 72 1 0.000003620 0.000010641 0.000013247 73 6 -0.017368218 0.018794988 -0.012810635 74 1 0.000000575 0.000000162 -0.000000372 75 6 0.002858194 -0.009600533 -0.018466735 76 8 0.001779221 -0.000020283 0.006638800 77 7 -0.008385043 0.010787040 0.007165188 78 1 -0.000013782 -0.000008325 -0.000004778 79 6 -0.002556290 0.001719756 -0.000206806 80 1 -0.000012696 -0.000001414 0.000002173 81 1 -0.000003603 0.000008318 0.000002743 82 1 0.000003346 -0.000019086 -0.000000244 83 30 -0.009012222 0.046676547 0.019452813 84 6 0.020402850 0.022027802 -0.042013944 85 6 -0.014651905 0.006044336 0.025879601 86 6 -0.001166001 0.025598240 -0.002345056 87 6 0.011121247 -0.014643136 -0.015733392 88 6 0.001666201 -0.006389478 -0.001435919 89 6 -0.008296846 0.009425730 0.003457253 90 6 0.013968799 0.007983553 -0.025324695 91 6 0.010942795 -0.028471399 -0.012313281 92 6 -0.010974960 0.026534402 0.013926129 93 6 -0.006490277 -0.003155040 0.011408930 94 7 -0.256204530 -0.061258782 0.110504887 95 6 0.298466105 0.044793351 0.003836250 96 6 -0.047648849 0.006283490 -0.095718753 97 16 -0.052593204 0.069726538 0.104348005 98 8 0.003279575 -0.000669036 -0.024997832 99 8 0.008755659 0.000467281 -0.020628036 100 7 0.028645199 -0.116456546 -0.042966720 101 1 -0.000041455 -0.000011477 -0.000003150 102 1 -0.000005642 0.000011264 0.000009306 103 1 -0.000001752 0.000000791 -0.000000991 104 1 -0.000002674 -0.000007393 0.000006020 105 1 0.000000723 0.000010110 -0.000002231 106 1 -0.000035140 0.000035909 0.000027268 107 1 -0.000010336 -0.000024622 0.000012251 108 1 -0.000000378 0.000000128 -0.000000278 109 1 -0.000000586 0.000000010 0.000000219 110 1 0.000000128 0.000000007 0.000001786 111 1 0.000000767 0.000001222 -0.000001346 112 1 0.000000155 -0.000000255 -0.000000484 113 1 0.000003462 0.000003394 -0.000007982 ------------------------------------------------------------------- Cartesian Forces: Max 0.298466105 RMS 0.028087179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298505988 RMS 0.022111308 Search for a local minimum. Step number 37 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 Trust test= 1.45D+00 RLast= 1.07D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00008 0.00032 0.00114 0.00209 0.00682 Eigenvalues --- 0.00785 0.01453 0.01602 0.01638 0.01682 Eigenvalues --- 0.01781 0.01822 0.01826 0.01845 0.01946 Eigenvalues --- 0.01988 0.02002 0.02008 0.02014 0.02053 Eigenvalues --- 0.02082 0.02092 0.02145 0.02160 0.02202 Eigenvalues --- 0.02266 0.02366 0.02426 0.02459 0.02780 Eigenvalues --- 0.02889 0.03058 0.04191 0.04661 0.04847 Eigenvalues --- 0.05715 0.05721 0.05856 0.05884 0.05954 Eigenvalues --- 0.06213 0.06618 0.06771 0.07056 0.07303 Eigenvalues --- 0.07458 0.07484 0.07546 0.07572 0.07622 Eigenvalues --- 0.07680 0.08169 0.08321 0.08667 0.08990 Eigenvalues --- 0.09294 0.09343 0.09481 0.09622 0.09709 Eigenvalues --- 0.09718 0.09755 0.10189 0.15310 0.15519 Eigenvalues --- 0.15619 0.15695 0.15742 0.15830 0.15851 Eigenvalues --- 0.15867 0.15901 0.15933 0.15940 0.15956 Eigenvalues --- 0.15968 0.15972 0.15982 0.15988 0.15991 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16019 Eigenvalues --- 0.16037 0.16083 0.16107 0.16708 0.16890 Eigenvalues --- 0.17192 0.18073 0.26855 0.34608 0.34619 Eigenvalues --- 0.34680 0.34699 0.34730 0.34770 0.34775 Eigenvalues --- 0.34787 0.34788 0.34796 0.34804 0.34810 Eigenvalues --- 0.34817 0.34833 0.34837 0.34852 0.34866 Eigenvalues --- 0.34913 0.35005 0.35042 0.35115 0.35357 Eigenvalues --- 0.35710 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36393 0.38750 0.40245 0.40949 0.45748 Eigenvalues --- 0.45830 0.45895 0.45944 0.45950 0.45970 Eigenvalues --- 0.46013 0.46438 0.53160 0.53349 0.53364 Eigenvalues --- 0.53370 0.53384 0.53404 0.53424 0.53438 Eigenvalues --- 0.53441 0.53893 0.546441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.33823862D-07. Quartic linear search produced a step of 0.84330. Iteration 1 RMS(Cart)= 0.00151895 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00070 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00147 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00487 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01734 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03386 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02682 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00406 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00611 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00741 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01664 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02736 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01329 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01060 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00717 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01100 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00096 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00576 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01573 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00428 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02965 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02854 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01371 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00858 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00336 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00689 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00134 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01327 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01548 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00300 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00066 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00490 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00210 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00680 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02604 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00496 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00548 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00293 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02038 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00402 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00205 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00149 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00356 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01050 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01611 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01591 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00090 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00635 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00919 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01087 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00907 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03782 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01359 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00373 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03001 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02983 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00044 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01961 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00441 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00328 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02076 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00497 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00435 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01644 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00901 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00547 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00079 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00084 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00100 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00615 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01072 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01188 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00874 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00261 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00443 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 -0.00149 0.00000 0.00000 0.00000 22.02287 X55 -24.14125 -0.00016 0.00000 0.00000 0.00000 -24.14125 Y55 -9.01399 0.00239 0.00000 0.00000 0.00000 -9.01399 Z55 27.31221 -0.00014 0.00000 0.00000 0.00000 27.31221 X58 -23.79732 -0.01722 0.00000 0.00000 0.00000 -23.79732 Y58 -6.79923 -0.02636 0.00000 0.00000 0.00000 -6.79923 Z58 29.12257 0.01278 0.00000 0.00000 0.00000 29.12257 X59 -24.59857 0.00070 0.00000 0.00000 0.00000 -24.59857 Y59 -6.92396 -0.00031 0.00000 0.00000 0.00000 -6.92396 Z59 31.31276 0.00075 0.00000 0.00000 0.00000 31.31276 X60 -22.62947 0.01071 0.00000 0.00000 0.00000 -22.62947 Y60 -4.77345 0.02286 0.00000 0.00000 0.00000 -4.77345 Z60 28.20605 -0.00409 0.00000 0.00000 0.00000 28.20605 X62 -22.20806 0.00409 0.00000 0.00000 0.00000 -22.20806 Y62 -2.51900 -0.00330 0.00000 0.00000 0.00000 -2.51900 Z62 29.72728 -0.00137 0.00000 0.00000 0.00000 29.72728 X64 -19.38103 -0.00237 0.00000 0.00000 0.00000 -19.38103 Y64 -2.02768 -0.00748 0.00000 0.00000 0.00000 -2.02768 Z64 30.08444 0.01149 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02441 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01496 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01383 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07221 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02309 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00293 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01365 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01265 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01034 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00032 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00739 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00344 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01751 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01716 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01349 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00661 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00471 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 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0.00179 2.11606 D88 -2.08002 0.00123 0.00294 -0.00116 0.00178 -2.07824 D89 0.01655 0.00123 0.00306 -0.00119 0.00188 0.01843 D90 -1.06401 0.00086 -0.00144 0.00043 -0.00100 -1.06501 D91 2.08701 -0.00086 -0.00144 0.00043 -0.00100 2.08601 D92 3.08070 0.00086 -0.00132 0.00038 -0.00095 3.07975 D93 -0.05146 -0.00086 -0.00132 0.00038 -0.00095 -0.05241 D94 0.95927 0.00086 -0.00141 0.00043 -0.00098 0.95829 D95 -2.17289 -0.00086 -0.00141 0.00043 -0.00098 -2.17387 D96 0.04052 -0.00027 -0.00007 0.00000 -0.00006 0.04046 D97 -3.09138 -0.00226 -0.00007 0.00000 -0.00006 -3.09144 D98 -0.04357 -0.00267 -0.00002 -0.00001 -0.00003 -0.04360 D99 3.04555 -0.00034 0.00005 -0.00001 0.00004 3.04559 D100 -1.15529 -0.00062 0.00006 0.00000 0.00006 -1.15523 D101 0.95349 -0.00238 0.00006 0.00000 0.00006 0.95355 D102 0.94478 -0.00521 -0.00001 0.00000 -0.00001 0.94477 D103 2.98160 -0.00446 -0.00001 0.00000 -0.00001 2.98159 D104 2.97659 -0.00089 -0.00002 0.00002 0.00000 2.97659 D105 -1.26978 -0.00015 -0.00001 0.00002 0.00001 -1.26978 D106 0.85512 0.00000 0.00000 0.00002 0.00001 0.85514 D107 -1.19210 0.00216 -0.00001 0.00000 -0.00001 -1.19212 D108 0.84471 0.00290 -0.00001 0.00000 -0.00001 0.84470 D109 -3.09628 -0.00058 0.00002 -0.00001 0.00001 -3.09626 D110 0.00813 0.00458 0.00002 -0.00001 0.00001 0.00814 D111 0.69329 -0.00117 0.00001 0.00000 0.00000 0.69329 D112 -2.38857 -0.00162 0.00001 0.00000 0.00000 -2.38857 D113 -1.32074 -0.00203 0.00001 0.00000 0.00001 -1.32073 D114 1.88058 -0.00249 0.00001 0.00000 0.00001 1.88059 D115 0.01666 0.00055 -0.00022 -0.00003 -0.00025 0.01641 D116 -3.07011 0.00047 -0.00022 -0.00003 -0.00025 -3.07036 D117 -3.07009 0.00192 -0.00038 -0.00035 -0.00073 -3.07082 D118 0.31345 -0.00326 -0.00038 -0.00035 -0.00073 0.31271 D119 2.38045 0.00898 0.00002 0.00007 0.00009 2.38053 D120 -1.11728 0.01901 0.00002 0.00007 0.00009 -1.11719 D121 -3.06937 -0.00011 -0.00015 0.00023 0.00008 -3.06929 D122 0.00286 -0.00044 0.00022 0.00058 0.00080 0.00366 D123 3.06829 0.00024 0.00037 0.00035 0.00072 3.06901 D124 3.07795 0.00019 0.00020 0.00003 0.00023 3.07818 D125 3.07271 -0.00169 0.00015 -0.00023 -0.00008 3.07263 D126 -0.13827 0.00087 0.00034 -0.00020 0.00014 -0.13812 D127 0.01735 -0.00215 0.00136 -0.00068 0.00068 0.01803 D128 3.12046 0.00341 0.00136 -0.00068 0.00068 3.12114 D129 1.00150 -0.00039 0.00222 0.00394 0.00616 1.00765 D130 3.09176 -0.00039 0.00216 0.00403 0.00619 3.09795 D131 -1.09572 -0.00039 0.00224 0.00392 0.00617 -1.08956 D132 -2.19675 0.00040 0.00086 0.00462 0.00548 -2.19127 D133 -0.10649 0.00040 0.00081 0.00471 0.00552 -0.10097 D134 1.98921 0.00040 0.00089 0.00460 0.00549 1.99470 D135 3.13004 -0.00062 -0.00003 -0.00002 -0.00005 3.12999 D136 -0.01207 0.00105 -0.00003 -0.00002 -0.00005 -0.01212 D137 3.13211 0.00060 0.00001 0.00000 0.00001 3.13212 D138 -3.13014 0.00047 0.00004 0.00002 0.00005 -3.13008 D139 0.00301 0.00000 0.00005 0.00002 0.00007 0.00308 D140 3.12875 0.00212 0.00001 0.00000 0.00001 3.12876 D141 -3.13251 -0.00195 -0.00001 0.00000 -0.00001 -3.13252 D142 -0.00453 0.00257 -0.00001 0.00000 -0.00001 -0.00454 D143 0.01348 0.00565 -0.00001 0.00000 -0.00001 0.01348 D144 -3.12762 -0.00109 -0.00001 0.00000 -0.00001 -3.12762 D145 -3.14159 0.00204 0.00000 -0.00001 -0.00001 3.14159 D146 -0.00087 -0.02602 0.00000 -0.00001 -0.00001 -0.00087 D147 3.13542 0.01118 0.00000 0.00000 0.00000 3.13542 D148 -3.14116 -0.01120 0.00000 0.00001 0.00001 -3.14115 D149 -0.00658 -0.01208 0.00000 0.00001 0.00001 -0.00657 D150 3.12834 -0.00064 0.00000 0.00001 0.00001 3.12835 D151 -3.13518 -0.00117 0.00000 0.00000 0.00000 -3.13519 D152 -0.00627 0.00024 0.00000 0.00000 0.00001 -0.00626 D153 0.01322 -0.00002 0.00000 -0.00001 -0.00001 0.01321 D154 -3.12878 -0.00038 0.00000 -0.00001 -0.00001 -3.12880 D155 -0.92139 0.01003 0.00067 -0.00001 0.00066 -0.92073 D156 1.23575 0.01003 0.00065 -0.00001 0.00064 1.23639 D157 -2.96197 0.01004 0.00059 0.00001 0.00060 -2.96136 D158 3.02601 -0.01005 0.00067 -0.00001 0.00066 3.02667 D159 -1.10003 -0.01005 0.00065 -0.00001 0.00064 -1.09939 D160 0.98543 -0.01005 0.00059 0.00001 0.00060 0.98604 D161 -1.28540 0.00913 -0.00069 -0.00012 -0.00080 -1.28621 D162 0.86611 0.00913 -0.00068 -0.00012 -0.00080 0.86531 D163 2.91487 0.00913 -0.00064 -0.00013 -0.00077 2.91411 D164 1.05268 -0.00913 -0.00069 -0.00012 -0.00080 1.05188 D165 -3.07899 -0.00913 -0.00068 -0.00012 -0.00080 -3.07979 D166 -1.03023 -0.00913 -0.00064 -0.00013 -0.00077 -1.03099 D167 1.64144 0.00202 0.00011 0.00098 0.00109 1.64253 D168 -2.55554 -0.02940 0.00011 0.00098 0.00109 -2.55445 D169 -0.44389 0.02936 0.00011 0.00098 0.00109 -0.44280 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.013314 0.001800 NO RMS Displacement 0.001519 0.001200 NO Predicted change in Energy=-1.994653D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.028629 5.696215 -2.706514 2 6 0 1.084054 5.529246 -2.182277 3 1 0 1.255265 5.163758 -1.172051 4 1 0 0.578063 6.500851 -2.123919 5 6 0 0.241002 4.592836 -3.045402 6 8 0 0.255759 4.695477 -4.278485 7 7 0 -0.429407 3.639581 -2.403259 8 1 0 -0.455704 3.647138 -1.386122 9 6 0 -1.277424 2.670409 -3.092465 10 1 0 -1.677218 3.150447 -3.993244 11 6 0 -0.463276 1.441732 -3.514523 12 1 0 -1.088662 0.718718 -4.050205 13 1 0 0.293747 1.780719 -4.229686 14 6 0 0.213760 0.759682 -2.339593 15 7 0 1.434257 1.163667 -1.990162 16 1 0 1.946981 1.906445 -2.448858 17 6 0 1.874841 0.487900 -0.896323 18 1 0 2.811727 0.626243 -0.380855 19 7 0 0.895500 -0.381185 -0.535019 20 6 0 -0.149739 -0.239792 -1.409560 21 1 0 -1.050420 -0.832379 -1.392304 22 6 0 -2.408328 2.260120 -2.156321 23 8 0 -2.467322 2.711256 -1.011064 24 7 0 -3.304067 1.410346 -2.643952 25 1 0 -3.185916 0.984516 -3.553355 26 6 0 -4.447385 0.961094 -1.860765 27 1 0 -4.308142 1.325245 -0.840766 28 1 0 -5.374829 1.409125 -2.244851 29 6 0 -4.564004 -0.556254 -1.904413 30 8 0 -3.905873 -1.216794 -2.706612 31 7 0 -5.419025 -1.085124 -1.035887 32 1 0 -6.035029 -0.504916 -0.471253 33 6 0 -5.756710 -2.507438 -0.971141 34 1 0 -5.442101 -2.975779 -1.907000 35 6 0 -5.141133 -3.197655 0.250254 36 1 0 -5.540928 -2.714327 1.147701 37 1 0 -5.467982 -4.244605 0.284715 38 6 0 -3.633936 -3.135923 0.250998 39 7 0 -2.945562 -4.181372 -0.207355 40 1 0 -3.349100 -5.049596 -0.536786 41 6 0 -1.612680 -3.923591 -0.174934 42 1 0 -0.830962 -4.601016 -0.479423 43 7 0 -1.451517 -2.673251 0.321995 44 6 0 -2.684204 -2.157162 0.594561 45 1 0 -2.833353 -1.169697 0.999179 46 6 0 -7.271628 -2.416739 -0.809690 47 8 0 -7.756216 -1.569474 -0.056862 48 7 0 -8.022643 -3.219547 -1.552259 49 1 0 -7.595058 -3.866435 -2.199626 50 6 0 -9.476280 -3.159841 -1.462836 51 1 0 -9.807024 -3.381639 -0.444506 52 1 0 -9.832938 -2.160810 -1.728569 53 1 0 -9.901947 -3.892473 -2.150179 54 1 0 -5.006470 2.666478 2.194469 55 6 0 -4.361935 3.462416 1.806433 56 1 0 -4.268979 3.369872 0.721334 57 1 0 -4.846645 4.412417 2.049440 58 6 0 -3.022778 3.407477 2.533145 59 8 0 -2.967122 3.564770 3.757716 60 7 0 -1.947857 3.196288 1.780632 61 1 0 -2.036248 3.115617 0.771003 62 6 0 -0.607653 3.137935 2.347600 63 1 0 -0.733313 3.342424 3.413994 64 6 0 0.012054 1.753778 2.144113 65 1 0 -0.025086 1.497729 1.083058 66 1 0 1.074102 1.756419 2.423075 67 6 0 -0.686886 0.678522 2.939317 68 7 0 -0.508837 -0.587775 2.575528 69 6 0 -1.251710 -1.420192 3.355759 70 1 0 -1.261948 -2.497567 3.332429 71 7 0 -1.921203 -0.652915 4.240977 72 1 0 -2.512484 -0.980111 4.993615 73 6 0 -1.593729 0.654086 4.017740 74 1 0 -2.049156 1.466575 4.566379 75 6 0 0.301012 4.168170 1.712772 76 8 0 0.529734 4.136349 0.493397 77 7 0 0.782020 5.103997 2.525800 78 1 0 0.539978 5.077650 3.505905 79 6 0 1.705889 6.126514 2.055723 80 1 0 1.259211 6.692626 1.233800 81 1 0 1.928131 6.805911 2.880007 82 1 0 2.637985 5.675959 1.700057 83 30 0 0.138671 -1.709382 0.924921 84 6 0 4.044466 -2.121960 0.365344 85 6 0 3.533206 -2.708677 -0.809176 86 6 0 4.334217 -2.728485 -1.946885 87 6 0 5.620419 -2.174005 -1.919018 88 6 0 6.198439 -1.569310 -0.778568 89 6 0 7.513854 -0.996957 -0.730872 90 6 0 7.962767 -0.426529 0.475138 91 6 0 7.162505 -0.401141 1.629410 92 6 0 5.874910 -0.965475 1.571777 93 6 0 5.369954 -1.552788 0.388660 94 7 0 8.391665 -1.018645 -1.983360 95 6 0 8.768450 -2.149065 -2.206098 96 6 0 7.892057 -0.184193 -2.895592 97 16 0 3.095423 -2.074417 1.790396 98 8 0 2.886784 -0.649318 2.192277 99 8 0 3.805686 -2.819579 2.876585 100 7 0 1.772005 -2.718586 1.526166 101 1 0 1.779069 -3.699229 1.787762 102 1 0 6.969880 -0.505470 -3.425246 103 1 0 7.678854 0.802864 -2.470340 104 1 0 8.630441 -0.013249 -3.700175 105 1 0 9.254415 -2.639765 -1.345798 106 1 0 8.033466 -2.921859 -2.572796 107 1 0 9.554089 -2.181334 -2.995792 108 1 0 5.273674 -0.951307 2.468622 109 1 0 7.529621 0.038277 2.550448 110 1 0 8.962586 0.000629 0.486416 111 1 0 6.187004 -2.237387 -2.835479 112 1 0 3.976348 -3.180205 -2.867390 113 1 0 2.540097 -3.139894 -0.802579 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480250 0.0253555 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3467726939 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871119 A.U. after 7 cycles Convg = 0.2975D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020352 0.000021314 0.000033901 2 6 -0.001960101 -0.002366124 -0.005265049 3 1 0.000030948 0.000022145 0.000012474 4 1 0.000026556 -0.000002075 0.000007741 5 6 -0.012325852 0.036752919 -0.026837270 6 8 0.002105725 -0.007601338 0.006842238 7 7 0.015614885 -0.029305139 0.017569131 8 1 -0.000005206 -0.000001093 -0.000000409 9 6 -0.010690355 0.007396147 0.003246502 10 1 -0.000001018 0.000002529 -0.000000861 11 6 0.015962784 0.001218829 0.005715132 12 1 0.000001262 -0.000000518 -0.000000277 13 1 0.000001593 -0.000000493 -0.000000925 14 6 0.009780750 -0.045173358 -0.016055437 15 7 -0.000713891 0.036630044 0.027035739 16 1 0.000003921 -0.000000145 -0.000000840 17 6 0.010221372 -0.034942523 0.005147146 18 1 0.000006626 0.000000699 -0.000000222 19 7 -0.000114622 0.001640654 0.006168779 20 6 -0.021222397 0.031046910 -0.036345762 21 1 -0.000010033 -0.000002765 0.000005748 22 6 -0.016243675 0.016896577 0.005505784 23 8 -0.001689169 -0.004556265 0.004309743 24 7 0.010128852 -0.026021310 -0.005443715 25 1 -0.000007413 -0.000000579 -0.000005143 26 6 -0.004487622 0.004306997 -0.003481616 27 1 -0.000001758 -0.000000113 -0.000001066 28 1 -0.000000446 -0.000000779 0.000000450 29 6 0.003995725 0.020486998 -0.014935010 30 8 0.004153938 0.002978394 -0.000241493 31 7 0.003882398 -0.007549445 0.018894764 32 1 0.000003243 -0.000005632 0.000002356 33 6 -0.017487864 -0.001519833 -0.009605324 34 1 0.000000321 0.000001024 -0.000000167 35 6 -0.004630455 0.010263780 0.008001539 36 1 0.000000189 -0.000001054 0.000000853 37 1 -0.000000361 -0.000000767 0.000001496 38 6 -0.044785253 -0.012762280 0.004702620 39 7 0.037011520 0.027586736 -0.001034570 40 1 0.000000634 0.000000292 0.000001737 41 6 -0.027171440 0.000533177 0.004232486 42 1 0.000000043 0.000000034 -0.000003950 43 7 0.023308772 0.002061431 -0.002178359 44 6 0.022062258 -0.032997980 -0.009031416 45 1 0.000000237 0.000003157 0.000002805 46 6 -0.007291970 -0.004827771 0.001767478 47 8 0.000686002 0.001048456 0.005819703 48 7 0.014007396 -0.011818177 -0.007226226 49 1 -0.000006420 -0.000000010 -0.000015630 50 6 0.000852938 -0.003843322 -0.002079755 51 1 -0.000004586 0.000010649 -0.000002283 52 1 0.000004775 -0.000000831 -0.000011155 53 1 0.000003475 -0.000004019 0.000001599 54 1 -0.000004406 0.000001823 0.000002635 55 6 0.000614821 0.002053347 0.000123496 56 1 -0.000002489 0.000000630 0.000000255 57 1 -0.000003108 -0.000000149 -0.000004195 58 6 -0.020047590 -0.024735491 0.012727962 59 8 0.002840440 -0.001224229 0.001475090 60 7 0.012743316 0.025335521 -0.012419206 61 1 -0.000004226 0.000002265 0.000000376 62 6 0.003170038 -0.006226353 0.006889973 63 1 0.000000554 0.000000169 0.000000996 64 6 -0.001930858 -0.005327066 0.012151550 65 1 -0.000000739 0.000000738 0.000000466 66 1 0.000000023 0.000001022 -0.000000079 67 6 -0.025251774 -0.020029990 0.011509178 68 7 0.076297601 -0.025658091 -0.003942926 69 6 -0.021707575 0.021557853 -0.006921710 70 1 -0.000003702 -0.000011999 -0.000010745 71 7 0.003844292 0.002458903 0.001456729 72 1 0.000002298 0.000008869 0.000010426 73 6 -0.017365972 0.018807374 -0.012802755 74 1 -0.000000499 -0.000005060 -0.000003555 75 6 0.002845923 -0.009608041 -0.018446562 76 8 0.001774163 -0.000029735 0.006654970 77 7 -0.008366656 0.010794877 0.007176673 78 1 -0.000024020 -0.000025573 -0.000015842 79 6 -0.002558120 0.001720793 -0.000223041 80 1 -0.000008244 -0.000001528 0.000003501 81 1 -0.000000288 0.000009389 0.000005640 82 1 0.000002356 -0.000014123 0.000002582 83 30 -0.009012218 0.046679479 0.019449007 84 6 0.020401556 0.022023672 -0.042017001 85 6 -0.014649271 0.006039908 0.025883226 86 6 -0.001165030 0.025596241 -0.002349271 87 6 0.011120461 -0.014639758 -0.015735452 88 6 0.001665608 -0.006390610 -0.001433862 89 6 -0.008293934 0.009417872 0.003453333 90 6 0.013968578 0.007987636 -0.025323651 91 6 0.010941112 -0.028470409 -0.012310436 92 6 -0.010977093 0.026531817 0.013928178 93 6 -0.006492704 -0.003157090 0.011411124 94 7 -0.256219799 -0.061260992 0.110526699 95 6 0.298438951 0.044788877 0.003823110 96 6 -0.047635613 0.006293622 -0.095709199 97 16 -0.052590805 0.069724557 0.104342170 98 8 0.003272494 -0.000656739 -0.024997281 99 8 0.008755441 0.000461675 -0.020622606 100 7 0.028661933 -0.116471627 -0.042955581 101 1 -0.000050934 0.000005819 -0.000014983 102 1 -0.000004960 -0.000002394 0.000000649 103 1 -0.000008033 0.000003436 -0.000000841 104 1 0.000000864 -0.000001122 -0.000001034 105 1 0.000007811 0.000018627 0.000014198 106 1 -0.000020379 0.000019610 0.000023427 107 1 -0.000001376 -0.000007980 -0.000001478 108 1 0.000001183 0.000002910 -0.000002753 109 1 0.000001635 -0.000001648 -0.000003052 110 1 0.000000553 -0.000002751 0.000000646 111 1 -0.000000556 -0.000000851 0.000001059 112 1 -0.000001341 0.000001011 0.000003239 113 1 0.000002725 0.000006906 -0.000009484 ------------------------------------------------------------------- Cartesian Forces: Max 0.298438951 RMS 0.028086878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298509594 RMS 0.022111750 Search for a local minimum. Step number 38 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 Trust test= 1.44D+00 RLast= 2.51D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00007 0.00032 0.00086 0.00198 0.00570 Eigenvalues --- 0.00769 0.01435 0.01598 0.01625 0.01677 Eigenvalues --- 0.01781 0.01821 0.01826 0.01869 0.01946 Eigenvalues --- 0.01988 0.02002 0.02010 0.02016 0.02054 Eigenvalues --- 0.02084 0.02091 0.02144 0.02173 0.02246 Eigenvalues --- 0.02268 0.02380 0.02427 0.02438 0.02777 Eigenvalues --- 0.02903 0.03228 0.04191 0.04660 0.04847 Eigenvalues --- 0.05715 0.05722 0.05856 0.05885 0.05955 Eigenvalues --- 0.06213 0.06616 0.06768 0.07045 0.07182 Eigenvalues --- 0.07455 0.07483 0.07547 0.07570 0.07618 Eigenvalues --- 0.07677 0.08169 0.08319 0.08955 0.09238 Eigenvalues --- 0.09334 0.09354 0.09492 0.09622 0.09708 Eigenvalues --- 0.09719 0.09755 0.10206 0.15326 0.15520 Eigenvalues --- 0.15610 0.15696 0.15745 0.15810 0.15849 Eigenvalues --- 0.15856 0.15902 0.15927 0.15940 0.15956 Eigenvalues --- 0.15968 0.15971 0.15981 0.15988 0.15991 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16003 0.16008 0.16023 Eigenvalues --- 0.16052 0.16094 0.16117 0.16702 0.16894 Eigenvalues --- 0.17472 0.17944 0.26861 0.34574 0.34617 Eigenvalues --- 0.34676 0.34701 0.34728 0.34769 0.34774 Eigenvalues --- 0.34786 0.34787 0.34796 0.34804 0.34810 Eigenvalues --- 0.34820 0.34832 0.34837 0.34852 0.34865 Eigenvalues --- 0.34887 0.35005 0.35042 0.35116 0.35577 Eigenvalues --- 0.35711 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36403 0.39387 0.40205 0.40792 0.45750 Eigenvalues --- 0.45837 0.45895 0.45942 0.45951 0.45970 Eigenvalues --- 0.46012 0.46437 0.53126 0.53348 0.53367 Eigenvalues --- 0.53370 0.53387 0.53402 0.53426 0.53438 Eigenvalues --- 0.53445 0.53928 0.543201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.02781809D-07. Quartic linear search produced a step of 0.71759. Iteration 1 RMS(Cart)= 0.00167711 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00070 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00144 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00491 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01735 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03384 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02680 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00405 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00610 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00741 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01663 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02737 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01329 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01060 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00717 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01099 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00096 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00576 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01573 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00428 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02965 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02854 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01371 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00859 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00336 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00689 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00135 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01327 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01548 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00300 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00065 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00490 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00210 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00679 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02603 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00496 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00548 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00294 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02038 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00402 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00205 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 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0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02435 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00340 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01134 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01507 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01502 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00145 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00631 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00351 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02666 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00773 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00873 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01533 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00437 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02657 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00869 0.00000 0.00000 0.00000 32.43904 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0.00000 0.00000 0.00000 -0.00454 D143 0.01348 0.00565 0.00000 0.00000 -0.00001 0.01347 D144 -3.12762 -0.00109 0.00000 0.00000 -0.00001 -3.12763 D145 3.14159 0.00204 -0.00001 -0.00001 -0.00001 3.14158 D146 -0.00087 -0.02602 -0.00001 -0.00001 -0.00001 -0.00089 D147 3.13542 0.01118 0.00000 0.00000 0.00001 3.13543 D148 -3.14115 -0.01120 0.00001 0.00001 0.00001 -3.14114 D149 -0.00657 -0.01208 0.00001 0.00001 0.00002 -0.00655 D150 3.12835 -0.00064 0.00001 0.00001 0.00001 3.12837 D151 -3.13519 -0.00117 0.00000 0.00000 -0.00001 -3.13519 D152 -0.00626 0.00024 0.00001 0.00000 0.00001 -0.00625 D153 0.01321 -0.00002 -0.00001 -0.00001 -0.00002 0.01320 D154 -3.12880 -0.00038 -0.00001 -0.00001 -0.00002 -3.12881 D155 -0.92073 0.01003 0.00047 -0.00004 0.00043 -0.92030 D156 1.23639 0.01003 0.00046 -0.00003 0.00042 1.23682 D157 -2.96136 0.01003 0.00043 -0.00001 0.00042 -2.96094 D158 3.02667 -0.01005 0.00047 -0.00004 0.00043 3.02710 D159 -1.09939 -0.01005 0.00046 -0.00003 0.00042 -1.09897 D160 0.98604 -0.01005 0.00043 -0.00001 0.00042 0.98646 D161 -1.28621 0.00913 -0.00058 -0.00008 -0.00066 -1.28686 D162 0.86531 0.00913 -0.00057 -0.00008 -0.00065 0.86466 D163 2.91411 0.00913 -0.00055 -0.00009 -0.00063 2.91347 D164 1.05188 -0.00912 -0.00058 -0.00008 -0.00066 1.05122 D165 -3.07979 -0.00912 -0.00057 -0.00008 -0.00065 -3.08044 D166 -1.03099 -0.00913 -0.00055 -0.00009 -0.00063 -1.03163 D167 1.64253 0.00201 0.00078 0.00051 0.00129 1.64382 D168 -2.55445 -0.02940 0.00078 0.00051 0.00129 -2.55316 D169 -0.44280 0.02935 0.00078 0.00051 0.00129 -0.44152 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.014539 0.001800 NO RMS Displacement 0.001677 0.001200 NO Predicted change in Energy=-1.711310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.032308 5.689060 -2.702199 2 6 0 1.084062 5.529262 -2.182227 3 1 0 1.248494 5.168044 -1.169391 4 1 0 0.582623 6.503646 -2.132157 5 6 0 0.241008 4.592861 -3.045360 6 8 0 0.255764 4.695512 -4.278442 7 7 0 -0.429403 3.639601 -2.403225 8 1 0 -0.455691 3.647134 -1.386100 9 6 0 -1.277422 2.670436 -3.092440 10 1 0 -1.677169 3.150508 -3.993223 11 6 0 -0.463276 1.441761 -3.514508 12 1 0 -1.088678 0.718753 -4.050174 13 1 0 0.293749 1.780760 -4.229664 14 6 0 0.213759 0.759700 -2.339585 15 7 0 1.434257 1.163680 -1.990150 16 1 0 1.946986 1.906465 -2.448830 17 6 0 1.874840 0.487903 -0.896318 18 1 0 2.811688 0.626310 -0.380797 19 7 0 0.895498 -0.381184 -0.535021 20 6 0 -0.149742 -0.239782 -1.409560 21 1 0 -1.050371 -0.832449 -1.392397 22 6 0 -2.408327 2.260141 -2.156299 23 8 0 -2.467319 2.711267 -1.011038 24 7 0 -3.304067 1.410373 -2.643937 25 1 0 -3.186234 0.985081 -3.553628 26 6 0 -4.447386 0.961116 -1.860754 27 1 0 -4.308155 1.325330 -0.840779 28 1 0 -5.374838 1.409104 -2.244875 29 6 0 -4.564007 -0.556231 -1.904415 30 8 0 -3.905877 -1.216765 -2.706621 31 7 0 -5.419029 -1.085107 -1.035894 32 1 0 -6.034858 -0.504934 -0.471050 33 6 0 -5.756716 -2.507422 -0.971160 34 1 0 -5.442065 -2.975743 -1.907013 35 6 0 -5.141140 -3.197651 0.250228 36 1 0 -5.540937 -2.714348 1.147689 37 1 0 -5.467991 -4.244601 0.284667 38 6 0 -3.633943 -3.135921 0.250972 39 7 0 -2.945571 -4.181367 -0.207390 40 1 0 -3.349110 -5.049576 -0.536861 41 6 0 -1.612688 -3.923589 -0.174966 42 1 0 -0.830953 -4.601032 -0.479375 43 7 0 -1.451523 -2.673254 0.321973 44 6 0 -2.684210 -2.157165 0.594544 45 1 0 -2.833375 -1.169689 0.999133 46 6 0 -7.271634 -2.416721 -0.809709 47 8 0 -7.756220 -1.569462 -0.056873 48 7 0 -8.022650 -3.219522 -1.552284 49 1 0 -7.595077 -3.866021 -2.200050 50 6 0 -9.476287 -3.159814 -1.462861 51 1 0 -9.806902 -3.380906 -0.444343 52 1 0 -9.833041 -2.161002 -1.729296 53 1 0 -9.901963 -3.892998 -2.149616 54 1 0 -5.006346 2.666237 2.194228 55 6 0 -4.361931 3.462405 1.806466 56 1 0 -4.268941 3.370223 0.721338 57 1 0 -4.846790 4.412255 2.049765 58 6 0 -3.022773 3.407457 2.533178 59 8 0 -2.967117 3.564740 3.757750 60 7 0 -1.947853 3.196273 1.780662 61 1 0 -2.036238 3.115605 0.771027 62 6 0 -0.607649 3.137913 2.347630 63 1 0 -0.733297 3.342404 3.414024 64 6 0 0.012056 1.753757 2.144130 65 1 0 -0.025086 1.497711 1.083076 66 1 0 1.074106 1.756393 2.423090 67 6 0 -0.686886 0.678495 2.939325 68 7 0 -0.508839 -0.587799 2.575525 69 6 0 -1.251714 -1.420221 3.355748 70 1 0 -1.262500 -2.497577 3.332003 71 7 0 -1.921205 -0.652951 4.240973 72 1 0 -2.512322 -0.980177 4.993729 73 6 0 -1.593729 0.654051 4.017747 74 1 0 -2.049052 1.466529 4.566484 75 6 0 0.301018 4.168153 1.712810 76 8 0 0.529740 4.136342 0.493435 77 7 0 0.782028 5.103971 2.525846 78 1 0 0.539834 5.077751 3.505917 79 6 0 1.705898 6.126491 2.055779 80 1 0 1.256873 6.697430 1.238422 81 1 0 1.933695 6.801734 2.881956 82 1 0 2.635088 5.675097 1.693780 83 30 0 0.138666 -1.709393 0.924908 84 6 0 4.044460 -2.121972 0.365326 85 6 0 3.533200 -2.708678 -0.809199 86 6 0 4.334210 -2.728477 -1.946908 87 6 0 5.620414 -2.174000 -1.919037 88 6 0 6.198435 -1.569316 -0.778581 89 6 0 7.513851 -0.996966 -0.730881 90 6 0 7.962765 -0.426549 0.475135 91 6 0 7.162503 -0.401170 1.629406 92 6 0 5.874907 -0.965501 1.571769 93 6 0 5.369950 -1.552803 0.388647 94 7 0 8.391662 -1.018644 -1.983369 95 6 0 8.768445 -2.149063 -2.206117 96 6 0 7.892054 -0.184183 -2.895594 97 16 0 3.095418 -2.074440 1.790379 98 8 0 2.886781 -0.649345 2.192272 99 8 0 3.805680 -2.819613 2.876561 100 7 0 1.771999 -2.718605 1.526143 101 1 0 1.778658 -3.698944 1.788838 102 1 0 6.970252 -0.505780 -3.425670 103 1 0 7.678240 0.802659 -2.470185 104 1 0 8.630652 -0.012696 -3.699856 105 1 0 9.254008 -2.639905 -1.345710 106 1 0 8.033537 -2.921665 -2.573194 107 1 0 9.554372 -2.181314 -2.995484 108 1 0 5.273665 -0.951328 2.468613 109 1 0 7.529620 0.038246 2.550448 110 1 0 8.962589 0.000600 0.486425 111 1 0 6.187004 -2.237366 -2.835500 112 1 0 3.976337 -3.180184 -2.867422 113 1 0 2.540104 -3.139927 -0.802611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480249 0.0253555 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3442330932 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871145 A.U. after 7 cycles Convg = 0.2951D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020563 0.000019180 0.000034614 2 6 -0.001946783 -0.002330869 -0.005318572 3 1 0.000027652 0.000020765 0.000014571 4 1 0.000026125 -0.000003078 0.000012098 5 6 -0.012352678 0.036714476 -0.026825420 6 8 0.002107678 -0.007586641 0.006845908 7 7 0.015618035 -0.029299014 0.017564969 8 1 -0.000006240 -0.000005340 -0.000001082 9 6 -0.010684090 0.007403999 0.003248358 10 1 -0.000001332 0.000000386 -0.000001260 11 6 0.015963827 0.001216999 0.005715756 12 1 0.000001944 -0.000000347 -0.000001372 13 1 0.000002253 -0.000001321 -0.000001663 14 6 0.009780475 -0.045171797 -0.016055844 15 7 -0.000714737 0.036629281 0.027037461 16 1 0.000002445 -0.000001147 -0.000000826 17 6 0.010216591 -0.034943226 0.005148506 18 1 0.000009911 0.000001047 -0.000000793 19 7 -0.000111882 0.001640730 0.006170637 20 6 -0.021217072 0.031047707 -0.036349346 21 1 -0.000013720 -0.000004179 0.000008543 22 6 -0.016252472 0.016893422 0.005495533 23 8 -0.001680814 -0.004553653 0.004317858 24 7 0.010117132 -0.026017025 -0.005443713 25 1 0.000001659 0.000001037 0.000001240 26 6 -0.004486345 0.004304573 -0.003495278 27 1 0.000000509 -0.000001154 0.000001492 28 1 -0.000003352 0.000000799 0.000001598 29 6 0.003998061 0.020494159 -0.014926567 30 8 0.004151879 0.002971027 -0.000243003 31 7 0.003890175 -0.007545116 0.018898711 32 1 -0.000002345 -0.000010698 -0.000004931 33 6 -0.017492003 -0.001517108 -0.009602205 34 1 0.000000809 -0.000001664 -0.000002364 35 6 -0.004627805 0.010262156 0.008001359 36 1 -0.000000674 -0.000000803 0.000000298 37 1 -0.000000514 -0.000000474 0.000001620 38 6 -0.044785201 -0.012762426 0.004701717 39 7 0.037012619 0.027587459 -0.001034688 40 1 0.000000399 -0.000000128 0.000003028 41 6 -0.027171106 0.000534871 0.004235817 42 1 0.000000314 -0.000000794 -0.000007060 43 7 0.023306749 0.002061100 -0.002176237 44 6 0.022061787 -0.033000185 -0.009034356 45 1 0.000000639 0.000004842 0.000004129 46 6 -0.007298725 -0.004825005 0.001757108 47 8 0.000691753 0.001047451 0.005829078 48 7 0.014013269 -0.011816997 -0.007229202 49 1 -0.000004208 -0.000001792 -0.000009369 50 6 0.000855723 -0.003841343 -0.002078826 51 1 -0.000007651 0.000009743 -0.000002662 52 1 0.000001989 -0.000004752 -0.000012399 53 1 0.000001614 -0.000000874 0.000001053 54 1 -0.000004240 0.000000608 0.000003087 55 6 0.000613347 0.002055640 0.000120917 56 1 -0.000000545 -0.000000176 0.000000996 57 1 -0.000002347 -0.000000626 -0.000002984 58 6 -0.020051212 -0.024737074 0.012729075 59 8 0.002841717 -0.001223027 0.001474266 60 7 0.012743648 0.025340532 -0.012423650 61 1 -0.000005184 0.000000445 0.000003892 62 6 0.003178306 -0.006220657 0.006890280 63 1 0.000000948 -0.000000650 0.000001062 64 6 -0.001928314 -0.005324984 0.012155128 65 1 -0.000000634 0.000000622 -0.000000567 66 1 -0.000000396 -0.000000160 -0.000000579 67 6 -0.025254127 -0.020028850 0.011516022 68 7 0.076302390 -0.025672373 -0.003950031 69 6 -0.021718300 0.021549332 -0.006935685 70 1 -0.000000460 0.000002157 0.000003229 71 7 0.003847769 0.002457419 0.001458712 72 1 0.000000190 0.000004306 0.000004304 73 6 -0.017364761 0.018818111 -0.012795846 74 1 -0.000001191 -0.000007188 -0.000004487 75 6 0.002822351 -0.009622463 -0.018429220 76 8 0.001778678 -0.000033512 0.006678637 77 7 -0.008349921 0.010794716 0.007186110 78 1 -0.000027632 -0.000034162 -0.000022179 79 6 -0.002562332 0.001719753 -0.000233562 80 1 -0.000004173 -0.000000725 0.000002957 81 1 0.000004665 0.000008153 0.000007203 82 1 0.000001398 -0.000006478 0.000001645 83 30 -0.009011952 0.046683292 0.019444800 84 6 0.020400411 0.022016398 -0.042020470 85 6 -0.014645393 0.006038197 0.025882303 86 6 -0.001165456 0.025597167 -0.002351204 87 6 0.011119963 -0.014636604 -0.015737198 88 6 0.001665325 -0.006391642 -0.001432410 89 6 -0.008291350 0.009412433 0.003450510 90 6 0.013968897 0.007990035 -0.025322402 91 6 0.010940195 -0.028470173 -0.012309295 92 6 -0.010978642 0.026530670 0.013928817 93 6 -0.006494910 -0.003158740 0.011413014 94 7 -0.256234687 -0.061261741 0.110542582 95 6 0.298411747 0.044795824 0.003823936 96 6 -0.047628122 0.006301269 -0.095701424 97 16 -0.052590127 0.069721193 0.104335092 98 8 0.003264899 -0.000641865 -0.024996583 99 8 0.008755671 0.000454984 -0.020616239 100 7 0.028659720 -0.116480953 -0.042953455 101 1 -0.000039082 0.000018153 -0.000017485 102 1 -0.000004170 -0.000013951 -0.000006618 103 1 -0.000011226 0.000005400 -0.000000400 104 1 0.000004645 0.000003998 -0.000006545 105 1 0.000012029 0.000023066 0.000024931 106 1 0.000000111 -0.000003599 0.000015493 107 1 0.000006235 0.000006543 -0.000015169 108 1 0.000002043 0.000004017 -0.000003719 109 1 0.000002912 -0.000002469 -0.000004655 110 1 0.000000696 -0.000004113 -0.000000569 111 1 -0.000001506 -0.000002501 0.000002783 112 1 -0.000002168 0.000001681 0.000005323 113 1 0.000000827 0.000007088 -0.000006502 ------------------------------------------------------------------- Cartesian Forces: Max 0.298411747 RMS 0.028086497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298514660 RMS 0.022112165 Search for a local minimum. Step number 39 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 Trust test= 1.50D+00 RLast= 2.82D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00005 0.00032 0.00070 0.00190 0.00520 Eigenvalues --- 0.00756 0.01403 0.01595 0.01616 0.01674 Eigenvalues --- 0.01781 0.01819 0.01826 0.01880 0.01945 Eigenvalues --- 0.01982 0.01989 0.02003 0.02013 0.02059 Eigenvalues --- 0.02085 0.02091 0.02142 0.02161 0.02252 Eigenvalues --- 0.02286 0.02311 0.02421 0.02429 0.02773 Eigenvalues --- 0.02917 0.03700 0.04195 0.04660 0.04848 Eigenvalues --- 0.05714 0.05722 0.05857 0.05891 0.05955 Eigenvalues --- 0.06214 0.06613 0.06770 0.07030 0.07114 Eigenvalues --- 0.07454 0.07483 0.07547 0.07569 0.07614 Eigenvalues --- 0.07679 0.08168 0.08314 0.08938 0.09023 Eigenvalues --- 0.09295 0.09343 0.09486 0.09622 0.09709 Eigenvalues --- 0.09719 0.09755 0.10229 0.15362 0.15520 Eigenvalues --- 0.15542 0.15698 0.15763 0.15793 0.15847 Eigenvalues --- 0.15852 0.15902 0.15920 0.15945 0.15957 Eigenvalues --- 0.15968 0.15971 0.15982 0.15988 0.15991 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16003 0.16007 0.16023 Eigenvalues --- 0.16065 0.16097 0.16207 0.16537 0.16890 Eigenvalues --- 0.17157 0.18040 0.26872 0.34541 0.34617 Eigenvalues --- 0.34675 0.34705 0.34729 0.34766 0.34772 Eigenvalues --- 0.34784 0.34787 0.34796 0.34803 0.34810 Eigenvalues --- 0.34819 0.34832 0.34840 0.34854 0.34863 Eigenvalues --- 0.34872 0.35005 0.35042 0.35116 0.35398 Eigenvalues --- 0.35711 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36403 0.38793 0.40227 0.42337 0.45750 Eigenvalues --- 0.45855 0.45895 0.45945 0.45952 0.45972 Eigenvalues --- 0.46013 0.46437 0.52998 0.53344 0.53367 Eigenvalues --- 0.53371 0.53390 0.53395 0.53427 0.53437 Eigenvalues --- 0.53446 0.53473 0.549701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.32856012D-07. Quartic linear search produced a step of 1.18623. Iteration 1 RMS(Cart)= 0.00302706 RMS(Int)= 0.00002259 Iteration 2 RMS(Cart)= 0.00002329 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00070 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00142 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00496 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01735 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03382 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02678 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00405 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00609 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00741 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01663 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02737 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01328 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01060 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00717 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01099 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00096 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00576 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01573 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00428 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02965 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02854 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01371 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00859 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00336 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00135 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01327 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01548 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00299 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00065 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00211 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00679 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02603 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00496 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00549 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00294 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02038 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00402 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00205 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00148 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00357 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01050 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01611 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01591 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00090 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00635 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00920 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01087 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00907 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03782 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01359 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00373 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03001 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02983 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00044 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01961 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00441 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00328 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02076 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00435 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01644 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00901 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00548 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00078 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00085 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00100 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00616 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01073 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01188 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00873 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00260 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00443 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 -0.00149 0.00000 0.00000 0.00000 22.02287 X55 -24.14125 -0.00016 0.00000 0.00000 0.00000 -24.14125 Y55 -9.01399 0.00239 0.00000 0.00000 0.00000 -9.01399 Z55 27.31221 -0.00014 0.00000 0.00000 0.00000 27.31221 X58 -23.79732 -0.01722 0.00000 0.00000 0.00000 -23.79732 Y58 -6.79923 -0.02636 0.00000 0.00000 0.00000 -6.79923 Z58 29.12257 0.01279 0.00000 0.00000 0.00000 29.12257 X59 -24.59857 0.00070 0.00000 0.00000 0.00000 -24.59857 Y59 -6.92396 -0.00031 0.00000 0.00000 0.00000 -6.92396 Z59 31.31276 0.00074 0.00000 0.00000 0.00000 31.31276 X60 -22.62947 0.01071 0.00000 0.00000 0.00000 -22.62947 Y60 -4.77345 0.02286 0.00000 0.00000 0.00000 -4.77345 Z60 28.20605 -0.00410 0.00000 0.00000 0.00000 28.20605 X62 -22.20806 0.00410 0.00000 0.00000 0.00000 -22.20806 Y62 -2.51900 -0.00330 0.00000 0.00000 0.00000 -2.51900 Z62 29.72728 -0.00136 0.00000 0.00000 0.00000 29.72728 X64 -19.38103 -0.00237 0.00000 0.00000 0.00000 -19.38103 Y64 -2.02768 -0.00748 0.00000 0.00000 0.00000 -2.02768 Z64 30.08444 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-0.03850 D70 -3.14030 -0.00015 0.00005 -0.00002 0.00003 -3.14027 D71 0.04740 -0.00007 -0.00006 0.00003 -0.00002 0.04737 D72 3.13995 0.00014 -0.00006 0.00003 -0.00002 3.13993 D73 3.13035 -0.00055 -0.00012 0.00006 -0.00006 3.13029 D74 -0.01249 0.00017 -0.00017 0.00008 -0.00009 -0.01258 D75 3.14146 0.00054 -0.00005 0.00002 -0.00003 3.14143 D76 -3.13093 0.00009 0.00012 -0.00006 0.00006 -3.13087 D77 -0.17816 -0.00060 0.00012 -0.00006 0.00006 -0.17810 D78 -3.13930 -0.00016 0.00005 -0.00003 0.00002 -3.13928 D79 0.16353 0.00022 0.00005 -0.00003 0.00002 0.16355 D80 -0.49995 0.00053 -0.00054 0.00001 -0.00053 -0.50048 D81 2.43623 -0.00107 -0.00054 0.00001 -0.00053 2.43571 D82 0.00023 0.00228 -0.00075 0.00006 -0.00069 -0.00046 D83 3.07787 0.00128 -0.00075 0.00006 -0.00069 3.07718 D84 -1.04591 -0.00121 0.00086 0.00057 0.00144 -1.04447 D85 1.04298 -0.00121 0.00087 0.00058 0.00145 1.04443 D86 3.13971 -0.00122 0.00094 0.00057 0.00150 3.14121 D87 2.11741 0.00123 0.00160 0.00052 0.00212 2.11953 D88 -2.07689 0.00123 0.00161 0.00052 0.00213 -2.07476 D89 0.01984 0.00123 0.00167 0.00051 0.00218 0.02203 D90 -1.06537 0.00087 -0.00042 0.00013 -0.00029 -1.06566 D91 2.08565 -0.00086 -0.00042 0.00013 -0.00029 2.08536 D92 3.07940 0.00086 -0.00042 0.00013 -0.00029 3.07911 D93 -0.05276 -0.00086 -0.00042 0.00013 -0.00029 -0.05305 D94 0.95795 0.00086 -0.00041 0.00013 -0.00028 0.95767 D95 -2.17421 -0.00086 -0.00041 0.00013 -0.00028 -2.17449 D96 0.04045 -0.00026 -0.00001 0.00002 0.00002 0.04047 D97 -3.09145 -0.00225 -0.00001 0.00002 0.00002 -3.09143 D98 -0.04361 -0.00267 -0.00001 0.00001 -0.00001 -0.04362 D99 3.04558 -0.00034 -0.00001 -0.00002 -0.00002 3.04556 D100 -1.15522 -0.00062 0.00001 -0.00002 -0.00002 -1.15523 D101 0.95356 -0.00237 0.00001 -0.00002 -0.00002 0.95354 D102 0.94477 -0.00521 0.00000 0.00000 0.00000 0.94477 D103 2.98159 -0.00446 0.00000 0.00000 0.00000 2.98159 D104 2.97660 -0.00089 0.00001 0.00001 0.00002 2.97662 D105 -1.26976 -0.00015 0.00002 0.00001 0.00002 -1.26974 D106 0.85515 -0.00001 0.00002 0.00001 0.00002 0.85518 D107 -1.19212 0.00215 0.00000 0.00000 0.00000 -1.19212 D108 0.84470 0.00289 0.00000 0.00000 0.00000 0.84470 D109 -3.09627 -0.00058 0.00000 -0.00001 -0.00001 -3.09628 D110 0.00814 0.00458 0.00000 -0.00001 -0.00001 0.00813 D111 0.69329 -0.00117 0.00000 0.00000 -0.00001 0.69328 D112 -2.38857 -0.00162 0.00000 0.00000 -0.00001 -2.38858 D113 -1.32073 -0.00203 0.00000 0.00000 0.00000 -1.32073 D114 1.88060 -0.00249 0.00000 0.00000 0.00000 1.88059 D115 0.01625 0.00056 -0.00020 0.00005 -0.00014 0.01611 D116 -3.07053 0.00048 -0.00020 0.00005 -0.00014 -3.07067 D117 -3.07161 0.00195 -0.00094 -0.00003 -0.00096 -3.07257 D118 0.31192 -0.00324 -0.00094 -0.00003 -0.00096 0.31096 D119 2.38063 0.00896 0.00011 -0.00001 0.00011 2.38074 D120 -1.11709 0.01901 0.00011 -0.00001 0.00011 -1.11699 D121 -3.06904 -0.00012 0.00030 0.00014 0.00044 -3.06860 D122 0.00469 -0.00045 0.00122 0.00017 0.00138 0.00607 D123 3.06979 0.00022 0.00092 0.00003 0.00095 3.07073 D124 3.07833 0.00019 0.00018 -0.00005 0.00013 3.07846 D125 3.07238 -0.00169 -0.00029 -0.00014 -0.00043 3.07195 D126 -0.13822 0.00087 -0.00012 -0.00018 -0.00030 -0.13852 D127 0.01780 -0.00218 -0.00028 -0.00103 -0.00130 0.01650 D128 3.12091 0.00339 -0.00028 -0.00103 -0.00130 3.11961 D129 1.01450 -0.00040 0.00813 0.00321 0.01134 1.02584 D130 3.10491 -0.00039 0.00825 0.00331 0.01157 3.11647 D131 -1.08271 -0.00040 0.00812 0.00318 0.01130 -1.07141 D132 -2.18419 0.00040 0.00840 0.00423 0.01263 -2.17156 D133 -0.09378 0.00041 0.00853 0.00433 0.01286 -0.08092 D134 2.00178 0.00040 0.00840 0.00420 0.01260 2.01438 D135 3.12996 -0.00062 -0.00004 0.00002 -0.00003 3.12993 D136 -0.01216 0.00105 -0.00004 0.00002 -0.00003 -0.01218 D137 3.13212 0.00061 0.00001 -0.00001 0.00000 3.13213 D138 -3.13005 0.00047 0.00004 -0.00002 0.00003 -3.13002 D139 0.00312 0.00000 0.00005 -0.00002 0.00003 0.00315 D140 3.12877 0.00212 0.00001 0.00000 0.00001 3.12877 D141 -3.13253 -0.00195 -0.00001 0.00001 0.00000 -3.13253 D142 -0.00454 0.00258 0.00000 0.00001 0.00000 -0.00453 D143 0.01347 0.00565 -0.00001 0.00000 -0.00001 0.01346 D144 -3.12763 -0.00109 -0.00001 0.00000 -0.00001 -3.12763 D145 3.14158 0.00204 -0.00001 0.00000 -0.00001 3.14157 D146 -0.00089 -0.02602 -0.00001 0.00000 -0.00001 -0.00090 D147 3.13543 0.01118 0.00001 0.00000 0.00001 3.13544 D148 -3.14114 -0.01120 0.00001 0.00000 0.00001 -3.14113 D149 -0.00655 -0.01208 0.00002 0.00000 0.00002 -0.00653 D150 3.12837 -0.00064 0.00002 0.00000 0.00002 3.12838 D151 -3.13519 -0.00117 -0.00001 0.00000 -0.00001 -3.13520 D152 -0.00625 0.00024 0.00001 0.00000 0.00001 -0.00624 D153 0.01320 -0.00002 -0.00002 0.00000 -0.00002 0.01318 D154 -3.12881 -0.00038 -0.00002 0.00000 -0.00002 -3.12883 D155 -0.92030 0.01003 0.00051 -0.00012 0.00039 -0.91991 D156 1.23682 0.01003 0.00050 -0.00011 0.00040 1.23722 D157 -2.96094 0.01003 0.00050 -0.00009 0.00041 -2.96053 D158 3.02710 -0.01006 0.00051 -0.00012 0.00039 3.02749 D159 -1.09897 -0.01005 0.00050 -0.00011 0.00040 -1.09857 D160 0.98646 -0.01005 0.00050 -0.00009 0.00041 0.98687 D161 -1.28686 0.00914 -0.00078 0.00000 -0.00077 -1.28764 D162 0.86466 0.00914 -0.00078 0.00001 -0.00077 0.86389 D163 2.91347 0.00913 -0.00075 0.00000 -0.00075 2.91272 D164 1.05122 -0.00912 -0.00078 0.00000 -0.00077 1.05045 D165 -3.08044 -0.00912 -0.00078 0.00001 -0.00077 -3.08121 D166 -1.03163 -0.00913 -0.00075 0.00000 -0.00075 -1.03238 D167 1.64382 0.00200 0.00153 -0.00002 0.00151 1.64533 D168 -2.55316 -0.02940 0.00153 -0.00002 0.00151 -2.55166 D169 -0.44152 0.02934 0.00153 -0.00002 0.00151 -0.44001 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.027292 0.001800 NO RMS Displacement 0.003027 0.001200 NO Predicted change in Energy=-2.305106D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.039159 5.675448 -2.693835 2 6 0 1.084075 5.529284 -2.182150 3 1 0 1.235688 5.176246 -1.164525 4 1 0 0.591461 6.508751 -2.147723 5 6 0 0.241019 4.592897 -3.045296 6 8 0 0.255777 4.695564 -4.278376 7 7 0 -0.429394 3.639631 -2.403174 8 1 0 -0.455780 3.647185 -1.386073 9 6 0 -1.277416 2.670477 -3.092401 10 1 0 -1.677093 3.150601 -3.993191 11 6 0 -0.463273 1.441806 -3.514486 12 1 0 -1.088695 0.718801 -4.050130 13 1 0 0.293749 1.780812 -4.229641 14 6 0 0.213760 0.759727 -2.339571 15 7 0 1.434258 1.163700 -1.990130 16 1 0 1.946995 1.906486 -2.448794 17 6 0 1.874838 0.487907 -0.896306 18 1 0 2.811673 0.626327 -0.380763 19 7 0 0.895494 -0.381182 -0.535021 20 6 0 -0.149745 -0.239766 -1.409560 21 1 0 -1.050365 -0.832448 -1.392431 22 6 0 -2.408322 2.260173 -2.156267 23 8 0 -2.467315 2.711284 -1.011000 24 7 0 -3.304064 1.410414 -2.643917 25 1 0 -3.186607 0.985764 -3.553950 26 6 0 -4.447385 0.961150 -1.860740 27 1 0 -4.308165 1.325430 -0.840791 28 1 0 -5.374846 1.409098 -2.244890 29 6 0 -4.564010 -0.556197 -1.904421 30 8 0 -3.905882 -1.216722 -2.706635 31 7 0 -5.419034 -1.085082 -1.035908 32 1 0 -6.034704 -0.504959 -0.470852 33 6 0 -5.756725 -2.507397 -0.971193 34 1 0 -5.442028 -2.975694 -1.907040 35 6 0 -5.141152 -3.197643 0.250187 36 1 0 -5.540951 -2.714369 1.147663 37 1 0 -5.468009 -4.244593 0.284606 38 6 0 -3.633955 -3.135917 0.250933 39 7 0 -2.945585 -4.181359 -0.207443 40 1 0 -3.349123 -5.049556 -0.536950 41 6 0 -1.612702 -3.923585 -0.175015 42 1 0 -0.830952 -4.601033 -0.479380 43 7 0 -1.451534 -2.673257 0.321941 44 6 0 -2.684219 -2.157169 0.594518 45 1 0 -2.833387 -1.169690 0.999101 46 6 0 -7.271643 -2.416694 -0.809741 47 8 0 -7.756227 -1.569444 -0.056895 48 7 0 -8.022661 -3.219483 -1.552328 49 1 0 -7.595106 -3.865558 -2.200532 50 6 0 -9.476298 -3.159772 -1.462905 51 1 0 -9.806704 -3.379461 -0.444030 52 1 0 -9.833236 -2.161394 -1.730737 53 1 0 -9.901969 -3.894012 -2.148541 54 1 0 -5.006243 2.666033 2.194046 55 6 0 -4.361926 3.462390 1.806512 56 1 0 -4.268908 3.370514 0.721361 57 1 0 -4.846908 4.412115 2.050055 58 6 0 -3.022769 3.407429 2.533224 59 8 0 -2.967113 3.564696 3.757799 60 7 0 -1.947848 3.196252 1.780707 61 1 0 -2.036229 3.115610 0.771063 62 6 0 -0.607646 3.137881 2.347675 63 1 0 -0.733270 3.342365 3.414070 64 6 0 0.012056 1.753725 2.144157 65 1 0 -0.025083 1.497687 1.083103 66 1 0 1.074109 1.756359 2.423118 67 6 0 -0.686889 0.678455 2.939337 68 7 0 -0.508846 -0.587834 2.575521 69 6 0 -1.251723 -1.420265 3.355733 70 1 0 -1.263181 -2.497595 3.331481 71 7 0 -1.921213 -0.653004 4.240968 72 1 0 -2.512046 -0.980274 4.993930 73 6 0 -1.593733 0.653999 4.017759 74 1 0 -2.048971 1.466460 4.566589 75 6 0 0.301025 4.168126 1.712869 76 8 0 0.529747 4.136331 0.493494 77 7 0 0.782037 5.103933 2.525918 78 1 0 0.538934 5.078369 3.505778 79 6 0 1.705910 6.126456 2.055864 80 1 0 1.253116 6.705376 1.246127 81 1 0 1.942931 6.794738 2.885099 82 1 0 2.630221 5.673727 1.683436 83 30 0 0.138658 -1.709408 0.924889 84 6 0 4.044451 -2.121991 0.365305 85 6 0 3.533190 -2.708679 -0.809229 86 6 0 4.334201 -2.728466 -1.946938 87 6 0 5.620406 -2.173993 -1.919058 88 6 0 6.198428 -1.569325 -0.778594 89 6 0 7.513845 -0.996979 -0.730885 90 6 0 7.962760 -0.426579 0.475138 91 6 0 7.162498 -0.401214 1.629410 92 6 0 5.874901 -0.965540 1.571764 93 6 0 5.369942 -1.552825 0.388634 94 7 0 8.391657 -1.018644 -1.983373 95 6 0 8.768437 -2.149060 -2.206136 96 6 0 7.892052 -0.184169 -2.895587 97 16 0 3.095408 -2.074475 1.790358 98 8 0 2.886775 -0.649384 2.192270 99 8 0 3.805667 -2.819664 2.876531 100 7 0 1.771987 -2.718633 1.526112 101 1 0 1.778175 -3.698598 1.790087 102 1 0 6.970688 -0.506133 -3.426173 103 1 0 7.677518 0.802423 -2.469992 104 1 0 8.630904 -0.012034 -3.699471 105 1 0 9.253637 -2.640043 -1.345630 106 1 0 8.033611 -2.921457 -2.573563 107 1 0 9.554646 -2.181295 -2.995182 108 1 0 5.273652 -0.951363 2.468605 109 1 0 7.529613 0.038199 2.550456 110 1 0 8.962591 0.000557 0.486446 111 1 0 6.187005 -2.237338 -2.835521 112 1 0 3.976325 -3.180160 -2.867458 113 1 0 2.540110 -3.139961 -0.802687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480249 0.0253554 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3396525676 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871179 A.U. after 7 cycles Convg = 0.4738D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000019478 0.000014516 0.000033026 2 6 -0.001914244 -0.002261906 -0.005408720 3 1 0.000021675 0.000016134 0.000016418 4 1 0.000022222 -0.000005173 0.000017600 5 6 -0.012408755 0.036637756 -0.026806119 6 8 0.002113929 -0.007556474 0.006854753 7 7 0.015624268 -0.029290011 0.017557635 8 1 -0.000006308 -0.000009191 -0.000001113 9 6 -0.010671463 0.007417493 0.003248637 10 1 -0.000001342 -0.000002789 -0.000001325 11 6 0.015965828 0.001212807 0.005715614 12 1 0.000002299 0.000000000 -0.000002291 13 1 0.000002248 -0.000001800 -0.000001908 14 6 0.009779597 -0.045170144 -0.016055757 15 7 -0.000712992 0.036628567 0.027039721 16 1 0.000000095 -0.000002252 -0.000000452 17 6 0.010214698 -0.034942780 0.005148655 18 1 0.000011003 0.000000962 -0.000001451 19 7 -0.000109753 0.001639978 0.006172996 20 6 -0.021216075 0.031047426 -0.036350783 21 1 -0.000014263 -0.000004691 0.000009309 22 6 -0.016262190 0.016890201 0.005481669 23 8 -0.001671998 -0.004550350 0.004328906 24 7 0.010102743 -0.026011234 -0.005443656 25 1 0.000012411 0.000002807 0.000008819 26 6 -0.004485764 0.004301971 -0.003510142 27 1 0.000003561 -0.000002241 0.000004308 28 1 -0.000005898 0.000002618 0.000002541 29 6 0.004000636 0.020501697 -0.014918508 30 8 0.004149146 0.002962782 -0.000243735 31 7 0.003898312 -0.007543257 0.018904139 32 1 -0.000008973 -0.000013692 -0.000012987 33 6 -0.017494786 -0.001513665 -0.009599119 34 1 0.000001356 -0.000004982 -0.000004505 35 6 -0.004625558 0.010259838 0.008002397 36 1 -0.000001606 -0.000000081 -0.000000578 37 1 -0.000000518 0.000000199 0.000001090 38 6 -0.044785470 -0.012763273 0.004701183 39 7 0.037013418 0.027588607 -0.001034862 40 1 -0.000000034 -0.000000735 0.000003754 41 6 -0.027170732 0.000536951 0.004237773 42 1 0.000000555 -0.000001600 -0.000008882 43 7 0.023305402 0.002060842 -0.002174089 44 6 0.022061175 -0.033001406 -0.009035975 45 1 0.000001043 0.000005234 0.000004477 46 6 -0.007305347 -0.004821484 0.001744217 47 8 0.000697590 0.001046168 0.005838792 48 7 0.014020359 -0.011816811 -0.007230097 49 1 -0.000002376 -0.000002613 -0.000003182 50 6 0.000858518 -0.003838523 -0.002080864 51 1 -0.000010859 0.000008152 -0.000002562 52 1 -0.000001628 -0.000008973 -0.000012587 53 1 -0.000000118 0.000002223 0.000001439 54 1 -0.000003770 -0.000000526 0.000003388 55 6 0.000610981 0.002057768 0.000118951 56 1 0.000001497 -0.000000872 0.000001556 57 1 -0.000001248 -0.000000813 -0.000001730 58 6 -0.020054586 -0.024740397 0.012729527 59 8 0.002842169 -0.001220518 0.001473801 60 7 0.012742129 0.025346480 -0.012429071 61 1 -0.000004606 -0.000002037 0.000007536 62 6 0.003190275 -0.006211957 0.006888912 63 1 0.000001573 -0.000001203 0.000001107 64 6 -0.001924574 -0.005321295 0.012159483 65 1 -0.000000517 0.000000229 -0.000001621 66 1 -0.000000990 -0.000001828 -0.000001033 67 6 -0.025257675 -0.020028184 0.011523953 68 7 0.076308481 -0.025690380 -0.003959522 69 6 -0.021731755 0.021540078 -0.006951305 70 1 0.000004083 0.000020074 0.000020473 71 7 0.003852766 0.002456781 0.001462722 72 1 -0.000002647 -0.000003506 -0.000005518 73 6 -0.017364068 0.018829800 -0.012787991 74 1 -0.000001747 -0.000007392 -0.000004304 75 6 0.002773272 -0.009652916 -0.018403102 76 8 0.001797090 -0.000035849 0.006725173 77 7 -0.008320156 0.010788064 0.007192804 78 1 -0.000028286 -0.000037534 -0.000025448 79 6 -0.002571874 0.001719092 -0.000242610 80 1 0.000000063 -0.000000056 0.000001808 81 1 0.000009339 0.000006712 0.000008341 82 1 0.000001277 0.000001073 -0.000001181 83 30 -0.009011054 0.046688368 0.019439523 84 6 0.020399284 0.022006365 -0.042024460 85 6 -0.014640339 0.006038305 0.025878115 86 6 -0.001166709 0.025600157 -0.002351754 87 6 0.011119425 -0.014632983 -0.015738864 88 6 0.001665033 -0.006392864 -0.001430912 89 6 -0.008288053 0.009406738 0.003447861 90 6 0.013969513 0.007991932 -0.025320907 91 6 0.010939663 -0.028470503 -0.012309141 92 6 -0.010979851 0.026530213 0.013928677 93 6 -0.006497175 -0.003160569 0.011415060 94 7 -0.256252105 -0.061262266 0.110558755 95 6 0.298381020 0.044813119 0.003832692 96 6 -0.047622008 0.006309508 -0.095695615 97 16 -0.052590700 0.069717099 0.104326457 98 8 0.003256365 -0.000624383 -0.024995679 99 8 0.008756153 0.000447034 -0.020608884 100 7 0.028644937 -0.116486953 -0.042957016 101 1 -0.000012270 0.000027630 -0.000014014 102 1 -0.000003480 -0.000025283 -0.000012764 103 1 -0.000012440 0.000007493 0.000000259 104 1 0.000009273 0.000008224 -0.000011424 105 1 0.000014015 0.000025070 0.000032282 106 1 0.000027479 -0.000034411 0.000004111 107 1 0.000013305 0.000020496 -0.000030390 108 1 0.000002531 0.000004248 -0.000003945 109 1 0.000003750 -0.000002799 -0.000005418 110 1 0.000000712 -0.000004793 -0.000001875 111 1 -0.000002408 -0.000004012 0.000004110 112 1 -0.000002711 0.000002067 0.000006437 113 1 -0.000002166 0.000005072 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.298381020 RMS 0.028085964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298520278 RMS 0.022112538 Search for a local minimum. Step number 40 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 Trust test= 1.49D+00 RLast= 5.14D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00033 0.00061 0.00187 0.00492 Eigenvalues --- 0.00777 0.01330 0.01582 0.01617 0.01671 Eigenvalues --- 0.01781 0.01813 0.01826 0.01884 0.01895 Eigenvalues --- 0.01947 0.01988 0.02003 0.02013 0.02062 Eigenvalues --- 0.02083 0.02092 0.02117 0.02147 0.02218 Eigenvalues --- 0.02274 0.02320 0.02423 0.02435 0.02773 Eigenvalues --- 0.02923 0.03938 0.04209 0.04666 0.04847 Eigenvalues --- 0.05714 0.05721 0.05857 0.05895 0.05954 Eigenvalues --- 0.06214 0.06608 0.06780 0.07062 0.07153 Eigenvalues --- 0.07453 0.07483 0.07548 0.07566 0.07606 Eigenvalues --- 0.07691 0.08164 0.08294 0.08519 0.08971 Eigenvalues --- 0.09290 0.09343 0.09482 0.09621 0.09709 Eigenvalues --- 0.09719 0.09756 0.10230 0.15355 0.15495 Eigenvalues --- 0.15528 0.15700 0.15769 0.15784 0.15847 Eigenvalues --- 0.15855 0.15903 0.15913 0.15949 0.15961 Eigenvalues --- 0.15968 0.15972 0.15982 0.15988 0.15991 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16003 0.16008 0.16023 Eigenvalues --- 0.16073 0.16094 0.16245 0.16380 0.16892 Eigenvalues --- 0.16997 0.18167 0.26874 0.34537 0.34616 Eigenvalues --- 0.34675 0.34709 0.34733 0.34760 0.34772 Eigenvalues --- 0.34782 0.34787 0.34796 0.34803 0.34808 Eigenvalues --- 0.34811 0.34832 0.34841 0.34852 0.34868 Eigenvalues --- 0.34874 0.35005 0.35042 0.35113 0.35180 Eigenvalues --- 0.35711 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36396 0.38365 0.40235 0.43244 0.45750 Eigenvalues --- 0.45859 0.45895 0.45948 0.45954 0.45975 Eigenvalues --- 0.46018 0.46438 0.52942 0.53336 0.53355 Eigenvalues --- 0.53370 0.53375 0.53402 0.53410 0.53432 Eigenvalues --- 0.53438 0.53480 0.557621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.36735630D-07. Quartic linear search produced a step of 1.15352. Iteration 1 RMS(Cart)= 0.00468913 RMS(Int)= 0.00005436 Iteration 2 RMS(Cart)= 0.00005604 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00069 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00137 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00505 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01735 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03378 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02675 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00403 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00608 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00742 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01662 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02738 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01327 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01059 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00718 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01099 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00096 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00576 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01573 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00428 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02965 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02854 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01371 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00859 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00135 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01327 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01549 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00299 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00065 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00211 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00679 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02602 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00495 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00550 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00294 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02038 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00402 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00204 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 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0.00328 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02076 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00435 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01644 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00901 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00548 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00078 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00085 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00100 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00616 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01074 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01188 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00873 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00260 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00443 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01149 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02441 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01498 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01384 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07222 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02312 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00293 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01366 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01267 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01034 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00031 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00738 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00345 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01751 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01716 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01349 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00657 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00473 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 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0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02436 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00340 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01133 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01507 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01502 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00145 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00631 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00351 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02666 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00773 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00873 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01534 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00438 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02657 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00869 0.00000 0.00000 0.00000 32.43904 X92 -11.77866 -0.00677 0.00000 0.00000 0.00000 -11.77866 Y92 7.37938 0.02666 0.00000 0.00000 0.00000 7.37938 Z92 32.09322 0.01500 0.00000 0.00000 0.00000 32.09322 X93 -10.41806 -0.00596 0.00000 0.00000 0.00000 -10.41806 Y93 6.47042 -0.00255 0.00000 0.00000 0.00000 6.47042 Z93 29.98051 0.01150 0.00000 0.00000 0.00000 29.98051 X94 -9.03667 -0.23964 0.00000 0.00000 0.00000 -9.03667 Y94 12.78211 -0.05629 0.00000 0.00000 0.00000 12.78211 Z94 26.52042 0.12187 0.00000 0.00000 0.00000 26.52042 X95 -6.75766 0.29852 0.00000 0.00000 0.00000 -6.75766 Y95 12.96352 0.04661 0.00000 0.00000 0.00000 12.96352 Z95 26.66404 0.00025 0.00000 0.00000 0.00000 26.66404 X96 -10.33491 -0.04970 0.00000 0.00000 0.00000 -10.33491 Y96 12.51377 0.00196 0.00000 0.00000 0.00000 12.51377 Z96 24.37747 -0.09392 0.00000 0.00000 0.00000 24.37747 X97 -11.07380 -0.05097 0.00000 0.00000 0.00000 -11.07380 Y97 1.75556 0.07768 0.00000 0.00000 0.00000 1.75556 Z97 31.93070 0.07609 0.00000 0.00000 0.00000 31.93070 X98 -13.88760 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-0.00453 0.00258 0.00001 0.00001 0.00001 -0.00452 D143 0.01346 0.00565 -0.00001 0.00000 -0.00001 0.01345 D144 -3.12763 -0.00109 -0.00001 0.00000 -0.00001 -3.12764 D145 3.14157 0.00204 -0.00002 0.00000 -0.00001 3.14155 D146 -0.00090 -0.02602 -0.00002 0.00000 -0.00001 -0.00091 D147 3.13544 0.01118 0.00001 0.00000 0.00001 3.13545 D148 -3.14113 -0.01120 0.00002 0.00000 0.00001 -3.14111 D149 -0.00653 -0.01208 0.00003 0.00000 0.00003 -0.00650 D150 3.12838 -0.00064 0.00002 0.00000 0.00001 3.12840 D151 -3.13520 -0.00117 -0.00001 0.00000 -0.00001 -3.13521 D152 -0.00624 0.00024 0.00001 0.00000 0.00000 -0.00624 D153 0.01318 -0.00002 -0.00002 0.00000 -0.00002 0.01316 D154 -3.12883 -0.00038 -0.00002 0.00000 -0.00002 -3.12885 D155 -0.91991 0.01002 0.00046 -0.00014 0.00032 -0.91959 D156 1.23722 0.01003 0.00046 -0.00012 0.00034 1.23755 D157 -2.96053 0.01003 0.00047 -0.00011 0.00037 -2.96017 D158 3.02749 -0.01006 0.00046 -0.00014 0.00032 3.02781 D159 -1.09857 -0.01005 0.00046 -0.00012 0.00034 -1.09823 D160 0.98687 -0.01005 0.00047 -0.00011 0.00037 0.98723 D161 -1.28764 0.00914 -0.00089 0.00003 -0.00087 -1.28850 D162 0.86389 0.00914 -0.00089 0.00003 -0.00086 0.86303 D163 2.91272 0.00914 -0.00087 0.00003 -0.00084 2.91188 D164 1.05045 -0.00912 -0.00089 0.00003 -0.00087 1.04958 D165 -3.08121 -0.00912 -0.00089 0.00003 -0.00086 -3.08206 D166 -1.03238 -0.00912 -0.00087 0.00003 -0.00084 -1.03322 D167 1.64533 0.00199 0.00174 -0.00036 0.00138 1.64671 D168 -2.55166 -0.02940 0.00174 -0.00036 0.00138 -2.55027 D169 -0.44001 0.02932 0.00174 -0.00036 0.00138 -0.43862 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.041742 0.001800 NO RMS Displacement 0.004689 0.001200 NO Predicted change in Energy=-2.896086D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.049455 5.654222 -2.680360 2 6 0 1.084094 5.529312 -2.182052 3 1 0 1.215851 5.189192 -1.157403 4 1 0 0.605671 6.516188 -2.171760 5 6 0 0.241036 4.592942 -3.045215 6 8 0 0.255796 4.695629 -4.278293 7 7 0 -0.429382 3.639668 -2.403109 8 1 0 -0.456013 3.647319 -1.386049 9 6 0 -1.277406 2.670528 -3.092354 10 1 0 -1.676994 3.150724 -3.993152 11 6 0 -0.463267 1.441861 -3.514456 12 1 0 -1.088709 0.718858 -4.050078 13 1 0 0.293748 1.780871 -4.229618 14 6 0 0.213762 0.759761 -2.339551 15 7 0 1.434261 1.163723 -1.990102 16 1 0 1.947005 1.906512 -2.448748 17 6 0 1.874837 0.487911 -0.896288 18 1 0 2.811688 0.626283 -0.380761 19 7 0 0.895488 -0.381180 -0.535019 20 6 0 -0.149748 -0.239746 -1.409557 21 1 0 -1.050407 -0.832366 -1.392391 22 6 0 -2.408315 2.260213 -2.156228 23 8 0 -2.467308 2.711306 -1.010954 24 7 0 -3.304059 1.410465 -2.643893 25 1 0 -3.186981 0.986476 -3.554277 26 6 0 -4.447383 0.961193 -1.860726 27 1 0 -4.308170 1.325530 -0.840799 28 1 0 -5.374852 1.409116 -2.244892 29 6 0 -4.564014 -0.556153 -1.904432 30 8 0 -3.905886 -1.216667 -2.706655 31 7 0 -5.419042 -1.085049 -1.035928 32 1 0 -6.034600 -0.504982 -0.470703 33 6 0 -5.756738 -2.507363 -0.971237 34 1 0 -5.441997 -2.975634 -1.907081 35 6 0 -5.141169 -3.197631 0.250134 36 1 0 -5.540973 -2.714385 1.147624 37 1 0 -5.468035 -4.244579 0.284538 38 6 0 -3.633972 -3.135911 0.250883 39 7 0 -2.945606 -4.181348 -0.207509 40 1 0 -3.349141 -5.049539 -0.537035 41 6 0 -1.612721 -3.923579 -0.175074 42 1 0 -0.830966 -4.601017 -0.479449 43 7 0 -1.451550 -2.673260 0.321902 44 6 0 -2.684233 -2.157172 0.594486 45 1 0 -2.833385 -1.169699 0.999093 46 6 0 -7.271656 -2.416657 -0.809786 47 8 0 -7.756238 -1.569417 -0.056927 48 7 0 -8.022676 -3.219432 -1.552387 49 1 0 -7.595143 -3.865043 -2.201069 50 6 0 -9.476312 -3.159717 -1.462965 51 1 0 -9.806360 -3.376675 -0.443416 52 1 0 -9.833609 -2.162179 -1.733498 53 1 0 -9.901956 -3.895963 -2.146472 54 1 0 -5.006161 2.665862 2.193911 55 6 0 -4.361921 3.462374 1.806567 56 1 0 -4.268882 3.370753 0.721397 57 1 0 -4.847005 4.411995 2.050315 58 6 0 -3.022766 3.407397 2.533281 59 8 0 -2.967112 3.564643 3.757858 60 7 0 -1.947845 3.196228 1.780761 61 1 0 -2.036227 3.115623 0.771110 62 6 0 -0.607644 3.137843 2.347731 63 1 0 -0.733233 3.342305 3.414132 64 6 0 0.012054 1.753688 2.144192 65 1 0 -0.025077 1.497661 1.083136 66 1 0 1.074106 1.756323 2.423161 67 6 0 -0.686897 0.678407 2.939354 68 7 0 -0.508858 -0.587877 2.575517 69 6 0 -1.251739 -1.420317 3.355715 70 1 0 -1.263918 -2.497620 3.330921 71 7 0 -1.921228 -0.653069 4.240961 72 1 0 -2.511678 -0.980391 4.994204 73 6 0 -1.593743 0.653938 4.017773 74 1 0 -2.048937 1.466376 4.566670 75 6 0 0.301032 4.168095 1.712943 76 8 0 0.529756 4.136318 0.493568 77 7 0 0.782046 5.103886 2.526008 78 1 0 0.537012 5.079706 3.505418 79 6 0 1.705923 6.126414 2.055973 80 1 0 1.247555 6.717488 1.258072 81 1 0 1.957128 6.783884 2.889659 82 1 0 2.622573 5.671783 1.667622 83 30 0 0.138645 -1.709427 0.924869 84 6 0 4.044437 -2.122015 0.365285 85 6 0 3.533176 -2.708683 -0.809259 86 6 0 4.334189 -2.728454 -1.946967 87 6 0 5.620396 -2.173986 -1.919076 88 6 0 6.198418 -1.569339 -0.778601 89 6 0 7.513838 -0.996998 -0.730881 90 6 0 7.962753 -0.426620 0.475153 91 6 0 7.162488 -0.401269 1.629423 92 6 0 5.874889 -0.965590 1.571766 93 6 0 5.369931 -1.552854 0.388625 94 7 0 8.391651 -1.018646 -1.983367 95 6 0 8.768428 -2.149060 -2.206148 96 6 0 7.892052 -0.184155 -2.895569 97 16 0 3.095392 -2.074518 1.790337 98 8 0 2.886763 -0.649433 2.192271 99 8 0 3.805646 -2.819727 2.876499 100 7 0 1.771969 -2.718667 1.526079 101 1 0 1.777717 -3.698269 1.791215 102 1 0 6.971171 -0.506521 -3.426736 103 1 0 7.676713 0.802162 -2.469766 104 1 0 8.631191 -0.011292 -3.699033 105 1 0 9.253336 -2.640168 -1.345557 106 1 0 8.033686 -2.921261 -2.573869 107 1 0 9.554892 -2.181280 -2.994910 108 1 0 5.273636 -0.951411 2.468602 109 1 0 7.529599 0.038135 2.550475 110 1 0 8.962589 0.000503 0.486480 111 1 0 6.187005 -2.237305 -2.835538 112 1 0 3.976312 -3.180135 -2.867492 113 1 0 2.540111 -3.139987 -0.802800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480248 0.0253554 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3336184392 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871227 A.U. after 8 cycles Convg = 0.1670D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015944 0.000005450 0.000026699 2 6 -0.001850463 -0.002153672 -0.005529143 3 1 0.000009896 0.000006578 0.000016450 4 1 0.000013002 -0.000008325 0.000023674 5 6 -0.012506095 0.036512052 -0.026782642 6 8 0.002128150 -0.007506352 0.006870628 7 7 0.015634160 -0.029277214 0.017547464 8 1 -0.000004996 -0.000011802 -0.000000298 9 6 -0.010650147 0.007437873 0.003247149 10 1 -0.000000954 -0.000006658 -0.000001053 11 6 0.015968895 0.001206250 0.005714175 12 1 0.000002116 0.000000447 -0.000002918 13 1 0.000001479 -0.000001812 -0.000001518 14 6 0.009778037 -0.045168716 -0.016054976 15 7 -0.000708357 0.036627534 0.027042425 16 1 -0.000002884 -0.000003147 0.000000288 17 6 0.010216443 -0.034941384 0.005147199 18 1 0.000009258 0.000000601 -0.000001788 19 7 -0.000108731 0.001638450 0.006175331 20 6 -0.021220271 0.031046149 -0.036349719 21 1 -0.000011088 -0.000004126 0.000007700 22 6 -0.016271408 0.016887545 0.005465807 23 8 -0.001664339 -0.004546638 0.004341874 24 7 0.010087514 -0.026004290 -0.005443683 25 1 0.000023378 0.000004466 0.000016499 26 6 -0.004486178 0.004299793 -0.003523695 27 1 0.000006961 -0.000003285 0.000006976 28 1 -0.000007583 0.000004363 0.000003012 29 6 0.004003181 0.020508365 -0.014912433 30 8 0.004146089 0.002954965 -0.000243339 31 7 0.003905135 -0.007544490 0.018910026 32 1 -0.000015617 -0.000013665 -0.000020195 33 6 -0.017495375 -0.001510337 -0.009596246 34 1 0.000001931 -0.000008430 -0.000006106 35 6 -0.004624121 0.010257179 0.008004561 36 1 -0.000002427 0.000001026 -0.000001640 37 1 -0.000000335 0.000001155 -0.000000074 38 6 -0.044786032 -0.012764771 0.004701245 39 7 0.037013661 0.027589861 -0.001035037 40 1 -0.000000649 -0.000001364 0.000003578 41 6 -0.027170353 0.000538944 0.004237695 42 1 0.000000748 -0.000002193 -0.000008794 43 7 0.023305043 0.002060812 -0.002172356 44 6 0.022060649 -0.033001330 -0.009035724 45 1 0.000001273 0.000004112 0.000003575 46 6 -0.007312394 -0.004817230 0.001728008 47 8 0.000703118 0.001044487 0.005848177 48 7 0.014028682 -0.011817617 -0.007226727 49 1 -0.000001170 -0.000002684 0.000001580 50 6 0.000860276 -0.003835146 -0.002086056 51 1 -0.000013460 0.000005687 -0.000002032 52 1 -0.000005305 -0.000012426 -0.000011421 53 1 -0.000001460 0.000004906 0.000002765 54 1 -0.000003339 -0.000001207 0.000003622 55 6 0.000609094 0.002059021 0.000118230 56 1 0.000003091 -0.000001234 0.000001739 57 1 -0.000000195 -0.000000680 -0.000000815 58 6 -0.020057017 -0.024745235 0.012728468 59 8 0.002841081 -0.001216580 0.001474142 60 7 0.012738001 0.025352364 -0.012434560 61 1 -0.000002418 -0.000004653 0.000010482 62 6 0.003207062 -0.006199549 0.006886731 63 1 0.000002144 -0.000001169 0.000001060 64 6 -0.001919771 -0.005316217 0.012164304 65 1 -0.000000273 -0.000000467 -0.000002591 66 1 -0.000001712 -0.000003602 -0.000001307 67 6 -0.025262071 -0.020028353 0.011531975 68 7 0.076315316 -0.025709942 -0.003970459 69 6 -0.021745948 0.021531378 -0.006966676 70 1 0.000009149 0.000039846 0.000039264 71 7 0.003858879 0.002457096 0.001468415 72 1 -0.000005855 -0.000013901 -0.000018256 73 6 -0.017364073 0.018840600 -0.012780721 74 1 -0.000002121 -0.000004964 -0.000002397 75 6 0.002693556 -0.009704945 -0.018370984 76 8 0.001832431 -0.000032989 0.006793524 77 7 -0.008276026 0.010776875 0.007196729 78 1 -0.000024947 -0.000034204 -0.000024322 79 6 -0.002586341 0.001719167 -0.000249599 80 1 0.000003599 0.000000105 0.000000507 81 1 0.000012980 0.000004761 0.000008785 82 1 0.000001789 0.000006913 -0.000005594 83 30 -0.009009627 0.046693995 0.019434217 84 6 0.020398413 0.021995431 -0.042027890 85 6 -0.014634910 0.006040702 0.025870808 86 6 -0.001168689 0.025605097 -0.002350676 87 6 0.011118488 -0.014629359 -0.015740046 88 6 0.001664744 -0.006394049 -0.001429460 89 6 -0.008284255 0.009400963 0.003445807 90 6 0.013970498 0.007992846 -0.025319503 91 6 0.010939830 -0.028471504 -0.012310394 92 6 -0.010980414 0.026530714 0.013927581 93 6 -0.006498958 -0.003162080 0.011416952 94 7 -0.256269962 -0.061263398 0.110573583 95 6 0.298351144 0.044841704 0.003848298 96 6 -0.047616762 0.006316946 -0.095694130 97 16 -0.052592195 0.069712729 0.104318459 98 8 0.003249012 -0.000608357 -0.024994839 99 8 0.008756828 0.000439686 -0.020602226 100 7 0.028616725 -0.116487349 -0.042968028 101 1 0.000027272 0.000031507 -0.000002969 102 1 -0.000003609 -0.000034059 -0.000016230 103 1 -0.000011404 0.000009660 0.000001058 104 1 0.000014285 0.000010383 -0.000014490 105 1 0.000013306 0.000023932 0.000034102 106 1 0.000057546 -0.000069084 -0.000009218 107 1 0.000018411 0.000030702 -0.000044389 108 1 0.000002452 0.000003284 -0.000003148 109 1 0.000003818 -0.000002466 -0.000004932 110 1 0.000000551 -0.000004430 -0.000003041 111 1 -0.000002907 -0.000004996 0.000004713 112 1 -0.000002691 0.000001979 0.000006110 113 1 -0.000005830 0.000000690 0.000009285 ------------------------------------------------------------------- Cartesian Forces: Max 0.298351144 RMS 0.028085338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298524879 RMS 0.022112768 Search for a local minimum. Step number 41 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 Trust test= 1.64D+00 RLast= 8.00D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00033 0.00056 0.00185 0.00477 Eigenvalues --- 0.00820 0.01176 0.01573 0.01626 0.01668 Eigenvalues --- 0.01773 0.01782 0.01825 0.01835 0.01889 Eigenvalues --- 0.01946 0.01988 0.02003 0.02013 0.02058 Eigenvalues --- 0.02081 0.02092 0.02106 0.02146 0.02206 Eigenvalues --- 0.02270 0.02356 0.02424 0.02451 0.02774 Eigenvalues --- 0.02932 0.04029 0.04226 0.04674 0.04847 Eigenvalues --- 0.05714 0.05722 0.05857 0.05893 0.05954 Eigenvalues --- 0.06214 0.06608 0.06792 0.07066 0.07364 Eigenvalues --- 0.07458 0.07483 0.07548 0.07563 0.07597 Eigenvalues --- 0.07758 0.08132 0.08215 0.08373 0.08982 Eigenvalues --- 0.09291 0.09343 0.09481 0.09622 0.09710 Eigenvalues --- 0.09719 0.09758 0.10229 0.15336 0.15507 Eigenvalues --- 0.15548 0.15703 0.15767 0.15779 0.15847 Eigenvalues --- 0.15860 0.15903 0.15908 0.15951 0.15965 Eigenvalues --- 0.15970 0.15975 0.15981 0.15988 0.15992 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16023 Eigenvalues --- 0.16075 0.16088 0.16156 0.16513 0.16896 Eigenvalues --- 0.17035 0.18301 0.26870 0.34559 0.34616 Eigenvalues --- 0.34674 0.34711 0.34744 0.34751 0.34772 Eigenvalues --- 0.34782 0.34787 0.34796 0.34798 0.34804 Eigenvalues --- 0.34811 0.34832 0.34840 0.34851 0.34867 Eigenvalues --- 0.34906 0.35005 0.35042 0.35060 0.35124 Eigenvalues --- 0.35711 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36391 0.38238 0.40242 0.43713 0.45750 Eigenvalues --- 0.45853 0.45895 0.45949 0.45953 0.45976 Eigenvalues --- 0.46021 0.46439 0.53013 0.53349 0.53354 Eigenvalues --- 0.53370 0.53378 0.53406 0.53415 0.53435 Eigenvalues --- 0.53438 0.53575 0.570671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.03026670D-07. Quartic linear search produced a step of 1.41404. Iteration 1 RMS(Cart)= 0.00857627 RMS(Int)= 0.00018105 Iteration 2 RMS(Cart)= 0.00018670 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00068 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00131 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00518 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01736 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03373 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02670 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00402 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00605 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00742 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01661 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02739 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01326 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01058 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00719 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01098 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00576 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01573 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00428 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02965 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02855 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01371 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02493 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00859 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00136 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01327 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01549 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00298 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00065 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00212 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00678 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02602 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00495 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00550 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00295 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02039 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00402 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00204 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00147 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00357 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01049 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01610 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01591 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00090 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00635 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00920 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01086 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00907 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03782 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01359 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00373 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03001 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02984 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00044 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01961 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00441 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00328 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02076 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00436 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01644 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00902 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00548 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00077 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00085 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00100 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00617 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01074 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01188 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00873 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00260 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00443 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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-0.00151 -0.00031 0.00016 -0.00015 -3.00109 D52 -0.29317 0.00552 0.00006 -0.00002 0.00004 -0.29313 D53 2.65366 0.00001 0.00036 -0.00017 0.00019 2.65385 D54 -1.46337 -0.00134 0.00030 -0.00015 0.00015 -1.46322 D55 0.57243 -0.00266 0.00030 -0.00015 0.00015 0.57258 D56 1.06587 0.00222 0.00002 -0.00001 0.00001 1.06588 D57 3.08658 0.00221 -0.00001 -0.00001 -0.00001 3.08656 D58 -3.08809 -0.00015 -0.00004 0.00001 -0.00003 -3.08813 D59 -1.06739 -0.00016 -0.00007 0.00001 -0.00006 -1.06744 D60 1.06742 0.00461 -0.00006 0.00002 -0.00004 1.06738 D61 -0.86443 0.00053 0.00002 -0.00001 0.00001 -0.86442 D62 1.15627 0.00053 -0.00001 -0.00001 -0.00001 1.15626 D63 -2.73869 0.00205 0.00001 0.00000 0.00001 -2.73868 D64 0.34071 0.00146 0.00001 0.00000 0.00001 0.34071 D65 2.48239 0.00023 -0.00002 0.00001 -0.00001 2.48238 D66 -0.71297 0.00018 -0.00002 0.00001 -0.00001 -0.71298 D67 0.43756 0.00021 0.00000 0.00001 0.00001 0.43757 D68 -2.75780 0.00016 0.00000 0.00001 0.00001 -2.75779 D69 -0.03850 0.00085 0.00001 -0.00003 -0.00002 -0.03852 D70 -3.14027 -0.00015 0.00001 -0.00003 -0.00002 -3.14029 D71 0.04739 -0.00007 0.00002 0.00004 0.00006 0.04744 D72 3.13994 0.00014 0.00002 0.00004 0.00006 3.14000 D73 3.13029 -0.00055 0.00001 0.00008 0.00009 3.13038 D74 -0.01258 0.00017 0.00000 0.00011 0.00011 -0.01247 D75 3.14143 0.00054 -0.00001 0.00003 0.00002 3.14145 D76 -3.13088 0.00009 -0.00001 -0.00008 -0.00009 -3.13096 D77 -0.17810 -0.00060 -0.00001 -0.00008 -0.00009 -0.17819 D78 -3.13929 -0.00016 -0.00001 -0.00004 -0.00005 -3.13934 D79 0.16354 0.00022 -0.00001 -0.00004 -0.00005 0.16349 D80 -0.50096 0.00052 -0.00068 0.00023 -0.00045 -0.50141 D81 2.43522 -0.00108 -0.00068 0.00023 -0.00045 2.43477 D82 -0.00121 0.00228 -0.00106 0.00002 -0.00104 -0.00224 D83 3.07643 0.00130 -0.00106 0.00002 -0.00104 3.07539 D84 -1.04170 -0.00122 0.00393 0.00139 0.00532 -1.03638 D85 1.04722 -0.00122 0.00395 0.00139 0.00534 1.05256 D86 -3.13912 -0.00122 0.00403 0.00140 0.00543 -3.13370 D87 2.12304 0.00123 0.00497 0.00137 0.00634 2.12939 D88 -2.07123 0.00123 0.00499 0.00137 0.00636 -2.06486 D89 0.02562 0.00123 0.00508 0.00137 0.00645 0.03207 D90 -1.06590 0.00087 -0.00034 0.00008 -0.00025 -1.06615 D91 2.08512 -0.00086 -0.00034 0.00008 -0.00025 2.08487 D92 3.07887 0.00087 -0.00034 0.00009 -0.00025 3.07862 D93 -0.05329 -0.00086 -0.00034 0.00009 -0.00025 -0.05354 D94 0.95744 0.00086 -0.00033 0.00007 -0.00025 0.95719 D95 -2.17472 -0.00086 -0.00033 0.00007 -0.00025 -2.17498 D96 0.04049 -0.00025 0.00003 -0.00003 0.00000 0.04049 D97 -3.09141 -0.00225 0.00003 -0.00003 0.00000 -3.09141 D98 -0.04362 -0.00267 0.00000 0.00001 0.00002 -0.04360 D99 3.04554 -0.00034 -0.00003 0.00005 0.00001 3.04555 D100 -1.15526 -0.00063 -0.00003 0.00003 0.00000 -1.15526 D101 0.95352 -0.00235 -0.00003 0.00003 0.00000 0.95352 D102 0.94477 -0.00520 0.00001 0.00000 0.00001 0.94478 D103 2.98159 -0.00446 0.00000 0.00001 0.00001 2.98160 D104 2.97666 -0.00090 0.00005 0.00001 0.00006 2.97672 D105 -1.26971 -0.00015 0.00005 0.00001 0.00006 -1.26965 D106 0.85521 -0.00002 0.00004 0.00000 0.00005 0.85525 D107 -1.19212 0.00214 0.00001 0.00000 0.00001 -1.19211 D108 0.84470 0.00288 0.00000 0.00001 0.00001 0.84471 D109 -3.09631 -0.00062 -0.00004 -0.00002 -0.00006 -3.09638 D110 0.00809 0.00461 -0.00004 -0.00002 -0.00006 0.00803 D111 0.69327 -0.00117 -0.00001 0.00000 -0.00002 0.69325 D112 -2.38859 -0.00163 -0.00001 0.00000 -0.00002 -2.38861 D113 -1.32074 -0.00203 -0.00001 -0.00001 -0.00002 -1.32077 D114 1.88058 -0.00250 -0.00001 -0.00001 -0.00002 1.88056 D115 0.01602 0.00057 -0.00012 0.00008 -0.00003 0.01599 D116 -3.07075 0.00048 -0.00012 0.00008 -0.00003 -3.07078 D117 -3.07360 0.00198 -0.00145 0.00022 -0.00124 -3.07484 D118 0.30993 -0.00322 -0.00145 0.00022 -0.00124 0.30870 D119 2.38083 0.00894 0.00013 -0.00005 0.00008 2.38091 D120 -1.11689 0.01901 0.00013 -0.00005 0.00008 -1.11681 D121 -3.06801 -0.00013 0.00084 0.00002 0.00085 -3.06715 D122 0.00767 -0.00048 0.00226 -0.00019 0.00207 0.00974 D123 3.07174 0.00018 0.00143 -0.00021 0.00121 3.07296 D124 3.07853 0.00021 0.00011 -0.00007 0.00003 3.07856 D125 3.07137 -0.00168 -0.00082 -0.00002 -0.00084 3.07054 D126 -0.13903 0.00087 -0.00071 -0.00009 -0.00080 -0.13983 D127 0.01375 -0.00220 -0.00389 -0.00164 -0.00553 0.00822 D128 3.11685 0.00343 -0.00389 -0.00164 -0.00553 3.11133 D129 1.04321 -0.00041 0.02456 0.00752 0.03208 1.07529 D130 3.13426 -0.00040 0.02515 0.00776 0.03292 -3.11601 D131 -1.05408 -0.00041 0.02450 0.00753 0.03204 -1.02204 D132 -2.15145 0.00041 0.02844 0.00915 0.03759 -2.11386 D133 -0.06039 0.00042 0.02903 0.00939 0.03842 -0.02197 D134 2.03445 0.00041 0.02838 0.00916 0.03755 2.07200 D135 3.12992 -0.00063 -0.00001 0.00002 0.00001 3.12993 D136 -0.01219 0.00105 -0.00001 0.00002 0.00001 -0.01218 D137 3.13212 0.00061 0.00000 0.00000 -0.00001 3.13211 D138 -3.13001 0.00047 0.00001 -0.00002 -0.00001 -3.13002 D139 0.00315 0.00000 0.00001 -0.00003 -0.00002 0.00313 D140 3.12878 0.00212 0.00001 0.00000 0.00002 3.12880 D141 -3.13252 -0.00195 0.00000 0.00000 0.00001 -3.13252 D142 -0.00452 0.00258 0.00002 0.00001 0.00002 -0.00450 D143 0.01345 0.00565 -0.00001 0.00000 -0.00002 0.01344 D144 -3.12764 -0.00109 -0.00001 0.00000 -0.00002 -3.12766 D145 3.14155 0.00204 -0.00002 0.00000 -0.00002 3.14154 D146 -0.00091 -0.02602 -0.00002 0.00000 -0.00002 -0.00093 D147 3.13545 0.01118 0.00001 0.00000 0.00001 3.13546 D148 -3.14111 -0.01120 0.00002 0.00000 0.00002 -3.14109 D149 -0.00650 -0.01208 0.00004 -0.00001 0.00003 -0.00647 D150 3.12840 -0.00064 0.00002 -0.00001 0.00001 3.12841 D151 -3.13521 -0.00117 -0.00001 0.00000 -0.00001 -3.13523 D152 -0.00624 0.00024 0.00001 -0.00001 0.00000 -0.00624 D153 0.01316 -0.00002 -0.00002 0.00001 -0.00001 0.01315 D154 -3.12885 -0.00038 -0.00002 0.00001 -0.00001 -3.12886 D155 -0.91959 0.01002 0.00045 -0.00028 0.00017 -0.91941 D156 1.23755 0.01003 0.00048 -0.00026 0.00021 1.23776 D157 -2.96017 0.01002 0.00052 -0.00026 0.00026 -2.95990 D158 3.02781 -0.01006 0.00045 -0.00028 0.00017 3.02799 D159 -1.09823 -0.01006 0.00048 -0.00026 0.00021 -1.09802 D160 0.98723 -0.01006 0.00052 -0.00026 0.00026 0.98750 D161 -1.28850 0.00914 -0.00122 0.00013 -0.00109 -1.28959 D162 0.86303 0.00914 -0.00121 0.00014 -0.00108 0.86196 D163 2.91188 0.00914 -0.00119 0.00013 -0.00106 2.91081 D164 1.04958 -0.00912 -0.00122 0.00013 -0.00109 1.04849 D165 -3.08206 -0.00912 -0.00121 0.00014 -0.00108 -3.08314 D166 -1.03322 -0.00912 -0.00119 0.00013 -0.00106 -1.03429 D167 1.64671 0.00198 0.00196 -0.00065 0.00130 1.64801 D168 -2.55027 -0.02941 0.00196 -0.00065 0.00130 -2.54897 D169 -0.43862 0.02931 0.00196 -0.00065 0.00130 -0.43732 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.074094 0.001800 NO RMS Displacement 0.008577 0.001200 NO Predicted change in Energy=-4.666983D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.066890 5.615631 -2.654564 2 6 0 1.084127 5.529353 -2.181905 3 1 0 1.179926 5.213613 -1.145720 4 1 0 0.632882 6.528178 -2.215085 5 6 0 0.241067 4.593008 -3.045093 6 8 0 0.255833 4.695724 -4.278169 7 7 0 -0.429359 3.639724 -2.403013 8 1 0 -0.456517 3.647600 -1.386026 9 6 0 -1.277387 2.670606 -3.092283 10 1 0 -1.676843 3.150914 -3.993091 11 6 0 -0.463254 1.441943 -3.514411 12 1 0 -1.088716 0.718940 -4.050009 13 1 0 0.293746 1.780958 -4.229587 14 6 0 0.213765 0.759811 -2.339519 15 7 0 1.434266 1.163758 -1.990056 16 1 0 1.947003 1.906574 -2.448651 17 6 0 1.874833 0.487917 -0.896256 18 1 0 2.811737 0.626160 -0.380790 19 7 0 0.895477 -0.381176 -0.535011 20 6 0 -0.149755 -0.239715 -1.409550 21 1 0 -1.050516 -0.832171 -1.392259 22 6 0 -2.408303 2.260276 -2.156172 23 8 0 -2.467297 2.711343 -1.010888 24 7 0 -3.304050 1.410545 -2.643860 25 1 0 -3.187415 0.987344 -3.554660 26 6 0 -4.447380 0.961262 -1.860708 27 1 0 -4.308167 1.325652 -0.840803 28 1 0 -5.374855 1.409175 -2.244878 29 6 0 -4.564020 -0.556082 -1.904450 30 8 0 -3.905894 -1.216582 -2.706686 31 7 0 -5.419055 -1.084993 -1.035962 32 1 0 -6.034551 -0.504996 -0.470603 33 6 0 -5.756761 -2.507306 -0.971305 34 1 0 -5.441973 -2.975545 -1.907150 35 6 0 -5.141201 -3.197607 0.250051 36 1 0 -5.541011 -2.714389 1.147557 37 1 0 -5.468084 -4.244551 0.284441 38 6 0 -3.634004 -3.135897 0.250808 39 7 0 -2.945642 -4.181327 -0.207605 40 1 0 -3.349174 -5.049518 -0.537138 41 6 0 -1.612756 -3.923568 -0.175159 42 1 0 -0.831003 -4.600973 -0.479615 43 7 0 -1.451578 -2.673261 0.321847 44 6 0 -2.684260 -2.157171 0.594438 45 1 0 -2.833373 -1.169719 0.999111 46 6 0 -7.271678 -2.416595 -0.809859 47 8 0 -7.756259 -1.569369 -0.056982 48 7 0 -8.022700 -3.219347 -1.552481 49 1 0 -7.595200 -3.864318 -2.201825 50 6 0 -9.476337 -3.159625 -1.463064 51 1 0 -9.805738 -3.371334 -0.442250 52 1 0 -9.834333 -2.163716 -1.738762 53 1 0 -9.901906 -3.899682 -2.142499 54 1 0 -5.006075 2.665677 2.193780 55 6 0 -4.361917 3.462357 1.806643 56 1 0 -4.268856 3.371008 0.721454 57 1 0 -4.847112 4.411862 2.050621 58 6 0 -3.022765 3.407354 2.533361 59 8 0 -2.967115 3.564571 3.757942 60 7 0 -1.947842 3.196195 1.780842 61 1 0 -2.036241 3.115618 0.771184 62 6 0 -0.607643 3.137789 2.347815 63 1 0 -0.733173 3.342203 3.414227 64 6 0 0.012046 1.753635 2.144247 65 1 0 -0.025066 1.497626 1.083188 66 1 0 1.074094 1.756278 2.423234 67 6 0 -0.686915 0.678340 2.939380 68 7 0 -0.508882 -0.587937 2.575515 69 6 0 -1.251773 -1.420391 3.355690 70 1 0 -1.264819 -2.497659 3.330240 71 7 0 -1.921260 -0.653158 4.240951 72 1 0 -2.511159 -0.980553 4.994599 73 6 0 -1.593765 0.653851 4.017795 74 1 0 -2.048951 1.466257 4.566746 75 6 0 0.301041 4.168050 1.713055 76 8 0 0.529770 4.136300 0.493680 77 7 0 0.782058 5.103819 2.526144 78 1 0 0.533143 5.082420 3.504631 79 6 0 1.705944 6.126352 2.056136 80 1 0 1.237848 6.739591 1.280612 81 1 0 1.983369 6.763483 2.897261 82 1 0 2.607886 5.668768 1.638540 83 30 0 0.138620 -1.709452 0.924843 84 6 0 4.044412 -2.122052 0.365265 85 6 0 3.533151 -2.708689 -0.809295 86 6 0 4.334169 -2.728439 -1.947000 87 6 0 5.620379 -2.173980 -1.919091 88 6 0 6.198401 -1.569363 -0.778600 89 6 0 7.513824 -0.997032 -0.730860 90 6 0 7.962738 -0.426685 0.475188 91 6 0 7.162469 -0.401356 1.629456 92 6 0 5.874866 -0.965667 1.571781 93 6 0 5.369909 -1.552901 0.388624 94 7 0 8.391642 -1.018656 -1.983344 95 6 0 8.768413 -2.149068 -2.206149 96 6 0 7.892052 -0.184140 -2.895528 97 16 0 3.095361 -2.074583 1.790314 98 8 0 2.886740 -0.649506 2.192281 99 8 0 3.805606 -2.819822 2.876462 100 7 0 1.771935 -2.718717 1.526036 101 1 0 1.777260 -3.697953 1.792250 102 1 0 6.971770 -0.507000 -3.427443 103 1 0 7.675704 0.801833 -2.469462 104 1 0 8.631559 -0.010356 -3.698466 105 1 0 9.253163 -2.640269 -1.345511 106 1 0 8.033746 -2.921084 -2.574049 107 1 0 9.555063 -2.181276 -2.994705 108 1 0 5.273610 -0.951492 2.468609 109 1 0 7.529570 0.038032 2.550515 110 1 0 8.962579 0.000419 0.486541 111 1 0 6.186998 -2.237261 -2.835552 112 1 0 3.976293 -3.180103 -2.867531 113 1 0 2.540100 -3.140008 -0.802969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480247 0.0253553 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3246613873 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871297 A.U. after 8 cycles Convg = 0.2934D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000017184 -0.000002732 0.000030121 2 6 -0.001750973 -0.001970078 -0.005751449 3 1 0.000002501 -0.000006641 0.000022250 4 1 0.000002602 -0.000018842 0.000039449 5 6 -0.012701425 0.036259359 -0.026744305 6 8 0.002162769 -0.007406118 0.006905516 7 7 0.015654254 -0.029253723 0.017529046 8 1 -0.000003965 -0.000012305 0.000003968 9 6 -0.010606889 0.007476364 0.003243860 10 1 -0.000000096 -0.000011790 0.000000085 11 6 0.015974260 0.001194424 0.005709785 12 1 0.000001586 0.000001252 -0.000003318 13 1 -0.000000124 -0.000001220 -0.000000354 14 6 0.009775064 -0.045167576 -0.016053166 15 7 -0.000700005 0.036625388 0.027046576 16 1 -0.000006208 -0.000004007 0.000001789 17 6 0.010222304 -0.034939104 0.005144073 18 1 0.000003858 -0.000000231 -0.000001747 19 7 -0.000108769 0.001636359 0.006177576 20 6 -0.021231076 0.031043691 -0.036345738 21 1 -0.000002940 -0.000002177 0.000002999 22 6 -0.016281611 0.016884910 0.005445129 23 8 -0.001657060 -0.004541340 0.004359517 24 7 0.010068493 -0.025993578 -0.005443949 25 1 0.000036432 0.000006005 0.000025600 26 6 -0.004488069 0.004297723 -0.003537842 27 1 0.000011241 -0.000004411 0.000009824 28 1 -0.000008369 0.000006271 0.000003088 29 6 0.004006580 0.020514926 -0.014908137 30 8 0.004142154 0.002946697 -0.000241449 31 7 0.003910362 -0.007549298 0.018916753 32 1 -0.000022595 -0.000010097 -0.000026764 33 6 -0.017493475 -0.001507224 -0.009593091 34 1 0.000002615 -0.000012384 -0.000007148 35 6 -0.004623458 0.010253781 0.008008146 36 1 -0.000003170 0.000002692 -0.000002949 37 1 0.000000083 0.000002534 -0.000002088 38 6 -0.044787043 -0.012767295 0.004702018 39 7 0.037013279 0.027591419 -0.001035280 40 1 -0.000001524 -0.000002095 0.000002344 41 6 -0.027170023 0.000541007 0.004235037 42 1 0.000000840 -0.000002659 -0.000006301 43 7 0.023305996 0.002061074 -0.002171003 44 6 0.022060241 -0.032999662 -0.009033199 45 1 0.000001255 0.000001086 0.000001143 46 6 -0.007322375 -0.004810788 0.001703364 47 8 0.000709576 0.001042001 0.005859626 48 7 0.014039559 -0.011820385 -0.007216201 49 1 -0.000000182 -0.000001966 0.000005603 50 6 0.000860440 -0.003830820 -0.002096219 51 1 -0.000015104 0.000002396 -0.000000991 52 1 -0.000009097 -0.000014772 -0.000008468 53 1 -0.000002339 0.000006669 0.000004945 54 1 -0.000003013 -0.000001357 0.000003883 55 6 0.000608194 0.002058927 0.000119227 56 1 0.000004160 -0.000001162 0.000001459 57 1 0.000000836 -0.000000134 -0.000000465 58 6 -0.020058193 -0.024753008 0.012725605 59 8 0.002836929 -0.001209874 0.001475322 60 7 0.012729408 0.025359552 -0.012441344 61 1 0.000001323 -0.000007072 0.000013155 62 6 0.003236197 -0.006176169 0.006886252 63 1 0.000003203 -0.000000714 0.000001239 64 6 -0.001912437 -0.005309265 0.012171014 65 1 -0.000000085 -0.000001510 -0.000003534 66 1 -0.000002702 -0.000005660 -0.000001372 67 6 -0.025268256 -0.020029371 0.011541006 68 7 0.076323907 -0.025733902 -0.003984839 69 6 -0.021762517 0.021522128 -0.006983587 70 1 0.000015437 0.000064296 0.000062383 71 7 0.003867225 0.002458579 0.001477004 72 1 -0.000009769 -0.000028741 -0.000036155 73 6 -0.017364732 0.018852050 -0.012772836 74 1 -0.000002364 0.000000786 0.000001430 75 6 0.002556401 -0.009805745 -0.018332572 76 8 0.001897832 -0.000017922 0.006892564 77 7 -0.008199577 0.010768153 0.007194790 78 1 -0.000018954 -0.000021904 -0.000017093 79 6 -0.002613275 0.001721253 -0.000250499 80 1 0.000007314 -0.000003500 0.000001626 81 1 0.000010938 0.000006074 0.000010071 82 1 0.000004666 0.000005602 -0.000010883 83 30 -0.009007398 0.046700623 0.019428708 84 6 0.020397947 0.021982861 -0.042031106 85 6 -0.014628793 0.006046043 0.025859575 86 6 -0.001171630 0.025612457 -0.002347628 87 6 0.011116944 -0.014625527 -0.015741182 88 6 0.001664583 -0.006395259 -0.001428047 89 6 -0.008279055 0.009395015 0.003444790 90 6 0.013972008 0.007992869 -0.025317923 91 6 0.010940568 -0.028473261 -0.012313153 92 6 -0.010980258 0.026532222 0.013925427 93 6 -0.006500118 -0.003163591 0.011418713 94 7 -0.256289742 -0.061264883 0.110587145 95 6 0.298320105 0.044886030 0.003874300 96 6 -0.047612091 0.006323489 -0.095698729 97 16 -0.052595352 0.069708095 0.104311016 98 8 0.003243040 -0.000593323 -0.024994188 99 8 0.008757818 0.000432645 -0.020596269 100 7 0.028571849 -0.116481016 -0.042988181 101 1 0.000083396 0.000028692 0.000017337 102 1 -0.000004831 -0.000040336 -0.000016143 103 1 -0.000007643 0.000012359 0.000002128 104 1 0.000020271 0.000009894 -0.000015490 105 1 0.000008703 0.000018335 0.000028997 106 1 0.000093635 -0.000110794 -0.000026330 107 1 0.000021214 0.000037210 -0.000057553 108 1 0.000001719 0.000000952 -0.000001220 109 1 0.000003069 -0.000001373 -0.000003081 110 1 0.000000197 -0.000002938 -0.000004075 111 1 -0.000003146 -0.000005511 0.000004641 112 1 -0.000002128 0.000001432 0.000004216 113 1 -0.000010540 -0.000006516 0.000022384 ------------------------------------------------------------------- Cartesian Forces: Max 0.298320105 RMS 0.028084426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298528216 RMS 0.022112754 Search for a local minimum. Step number 42 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 Trust test= 1.51D+00 RLast= 1.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00034 0.00048 0.00184 0.00447 Eigenvalues --- 0.00854 0.01020 0.01569 0.01634 0.01665 Eigenvalues --- 0.01739 0.01782 0.01825 0.01829 0.01891 Eigenvalues --- 0.01946 0.01988 0.02003 0.02013 0.02053 Eigenvalues --- 0.02081 0.02092 0.02108 0.02146 0.02203 Eigenvalues --- 0.02269 0.02382 0.02425 0.02480 0.02775 Eigenvalues --- 0.02939 0.04017 0.04221 0.04676 0.04847 Eigenvalues --- 0.05715 0.05723 0.05857 0.05890 0.05954 Eigenvalues --- 0.06214 0.06611 0.06838 0.07065 0.07408 Eigenvalues --- 0.07478 0.07484 0.07549 0.07563 0.07592 Eigenvalues --- 0.07792 0.08157 0.08240 0.08433 0.09020 Eigenvalues --- 0.09294 0.09343 0.09481 0.09622 0.09710 Eigenvalues --- 0.09719 0.09765 0.10226 0.15349 0.15512 Eigenvalues --- 0.15571 0.15708 0.15766 0.15780 0.15846 Eigenvalues --- 0.15874 0.15901 0.15910 0.15951 0.15965 Eigenvalues --- 0.15970 0.15978 0.15982 0.15989 0.15992 Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16006 0.16020 0.16023 Eigenvalues --- 0.16050 0.16092 0.16235 0.16562 0.16902 Eigenvalues --- 0.17109 0.18332 0.26864 0.34576 0.34615 Eigenvalues --- 0.34678 0.34708 0.34744 0.34752 0.34774 Eigenvalues --- 0.34786 0.34789 0.34793 0.34797 0.34805 Eigenvalues --- 0.34812 0.34835 0.34839 0.34851 0.34867 Eigenvalues --- 0.34917 0.35005 0.35038 0.35042 0.35124 Eigenvalues --- 0.35711 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36389 0.38273 0.40246 0.43745 0.45755 Eigenvalues --- 0.45844 0.45895 0.45949 0.45950 0.45974 Eigenvalues --- 0.46019 0.46439 0.53052 0.53351 0.53360 Eigenvalues --- 0.53370 0.53380 0.53405 0.53419 0.53437 Eigenvalues --- 0.53438 0.53704 0.583871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.68623672D-07. Quartic linear search produced a step of 0.41179. Iteration 1 RMS(Cart)= 0.00454656 RMS(Int)= 0.00004658 Iteration 2 RMS(Cart)= 0.00004802 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00065 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00120 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00538 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01737 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03361 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02663 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00399 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00600 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00744 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01658 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02741 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01324 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01055 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00721 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01097 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00575 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01573 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00428 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02964 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02855 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01370 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02493 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00858 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00691 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00137 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01326 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01549 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00298 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00064 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00213 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00678 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02601 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00494 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00551 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00295 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02039 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00401 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00203 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 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0.00328 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02076 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00436 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01643 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00902 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00548 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00077 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00085 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00100 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00617 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01075 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01188 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00872 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00259 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00443 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01150 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02442 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01499 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01384 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07223 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02315 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00293 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01368 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01269 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01033 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00031 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00736 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00346 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01752 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01718 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01349 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00648 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00478 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 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0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02436 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00340 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01133 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01507 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01502 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00146 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00632 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00351 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02666 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00772 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00873 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01534 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00438 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02657 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00869 0.00000 0.00000 0.00000 32.43904 X92 -11.77866 -0.00678 0.00000 0.00000 0.00000 -11.77866 Y92 7.37938 0.02666 0.00000 0.00000 0.00000 7.37938 Z92 32.09322 0.01500 0.00000 0.00000 0.00000 32.09322 X93 -10.41806 -0.00597 0.00000 0.00000 0.00000 -10.41806 Y93 6.47042 -0.00256 0.00000 0.00000 0.00000 6.47042 Z93 29.98051 0.01150 0.00000 0.00000 0.00000 29.98051 X94 -9.03667 -0.23967 0.00000 0.00000 0.00000 -9.03667 Y94 12.78211 -0.05630 0.00000 0.00000 0.00000 12.78211 Z94 26.52042 0.12189 0.00000 0.00000 0.00000 26.52042 X95 -6.75766 0.29853 0.00000 0.00000 0.00000 -6.75766 Y95 12.96352 0.04661 0.00000 0.00000 0.00000 12.96352 Z95 26.66404 0.00023 0.00000 0.00000 0.00000 26.66404 X96 -10.33491 -0.04968 0.00000 0.00000 0.00000 -10.33491 Y96 12.51377 0.00196 0.00000 0.00000 0.00000 12.51377 Z96 24.37747 -0.09393 0.00000 0.00000 0.00000 24.37747 X97 -11.07380 -0.05097 0.00000 0.00000 0.00000 -11.07380 Y97 1.75556 0.07767 0.00000 0.00000 0.00000 1.75556 Z97 31.93070 0.07606 0.00000 0.00000 0.00000 31.93070 X98 -13.88760 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0.00022 0.00001 -0.00008 -0.00006 3.07850 D125 3.07054 -0.00168 -0.00035 0.00000 -0.00035 3.07019 D126 -0.13983 0.00087 -0.00033 -0.00008 -0.00041 -0.14024 D127 0.00822 -0.00221 -0.00228 -0.00169 -0.00396 0.00426 D128 3.11133 0.00349 -0.00228 -0.00169 -0.00396 3.10737 D129 1.07529 -0.00042 0.01321 0.00758 0.02078 1.09607 D130 -3.11601 -0.00041 0.01355 0.00788 0.02144 -3.09457 D131 -1.02204 -0.00041 0.01319 0.00767 0.02087 -1.00117 D132 -2.11386 0.00042 0.01548 0.00926 0.02473 -2.08913 D133 -0.02197 0.00043 0.01582 0.00956 0.02538 0.00341 D134 2.07200 0.00043 0.01546 0.00935 0.02482 2.09682 D135 3.12993 -0.00063 0.00000 0.00003 0.00003 3.12996 D136 -0.01218 0.00105 0.00000 0.00003 0.00003 -0.01215 D137 3.13211 0.00061 0.00000 0.00000 0.00000 3.13211 D138 -3.13002 0.00047 0.00000 -0.00003 -0.00003 -3.13005 D139 0.00313 0.00000 -0.00001 -0.00003 -0.00004 0.00310 D140 3.12880 0.00212 0.00001 0.00001 0.00002 3.12881 D141 -3.13252 -0.00195 0.00000 0.00000 0.00000 -3.13251 D142 -0.00450 0.00258 0.00001 0.00001 0.00002 -0.00448 D143 0.01344 0.00565 -0.00001 -0.00001 -0.00002 0.01342 D144 -3.12766 -0.00110 -0.00001 -0.00001 -0.00002 -3.12768 D145 3.14154 0.00204 -0.00001 -0.00001 -0.00001 3.14152 D146 -0.00093 -0.02602 -0.00001 -0.00001 -0.00001 -0.00094 D147 3.13546 0.01118 0.00001 0.00000 0.00001 3.13547 D148 -3.14109 -0.01120 0.00001 0.00001 0.00001 -3.14108 D149 -0.00647 -0.01208 0.00001 0.00001 0.00002 -0.00645 D150 3.12841 -0.00064 0.00001 0.00000 0.00000 3.12841 D151 -3.13523 -0.00117 -0.00001 0.00000 -0.00001 -3.13523 D152 -0.00624 0.00024 0.00000 0.00000 0.00000 -0.00624 D153 0.01315 -0.00002 -0.00001 0.00000 0.00000 0.01315 D154 -3.12886 -0.00038 -0.00001 0.00000 0.00000 -3.12886 D155 -0.91941 0.01002 0.00007 -0.00062 -0.00055 -0.91996 D156 1.23776 0.01003 0.00009 -0.00062 -0.00053 1.23724 D157 -2.95990 0.01002 0.00011 -0.00058 -0.00047 -2.96037 D158 3.02799 -0.01006 0.00007 -0.00062 -0.00055 3.02744 D159 -1.09802 -0.01005 0.00009 -0.00062 -0.00053 -1.09855 D160 0.98750 -0.01006 0.00011 -0.00058 -0.00047 0.98703 D161 -1.28959 0.00915 -0.00045 0.00030 -0.00015 -1.28974 D162 0.86196 0.00915 -0.00044 0.00029 -0.00015 0.86181 D163 2.91081 0.00915 -0.00044 0.00027 -0.00016 2.91065 D164 1.04849 -0.00912 -0.00045 0.00030 -0.00015 1.04835 D165 -3.08314 -0.00912 -0.00044 0.00029 -0.00015 -3.08329 D166 -1.03429 -0.00912 -0.00044 0.00027 -0.00016 -1.03445 D167 1.64801 0.00197 0.00054 -0.00049 0.00004 1.64805 D168 -2.54897 -0.02941 0.00054 -0.00049 0.00004 -2.54893 D169 -0.43732 0.02930 0.00054 -0.00049 0.00004 -0.43728 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.037239 0.001800 NO RMS Displacement 0.004547 0.001200 NO Predicted change in Energy=-4.372472D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.074511 5.597820 -2.641853 2 6 0 1.084140 5.529358 -2.181879 3 1 0 1.163730 5.224551 -1.141086 4 1 0 0.645856 6.532920 -2.234172 5 6 0 0.241080 4.593018 -3.045072 6 8 0 0.255849 4.695738 -4.278147 7 7 0 -0.429350 3.639733 -2.402996 8 1 0 -0.456827 3.647801 -1.386039 9 6 0 -1.277378 2.670619 -3.092272 10 1 0 -1.676783 3.150972 -3.993085 11 6 0 -0.463247 1.441956 -3.514402 12 1 0 -1.088709 0.718942 -4.049989 13 1 0 0.293745 1.780964 -4.229591 14 6 0 0.213768 0.759819 -2.339510 15 7 0 1.434269 1.163761 -1.990043 16 1 0 1.947035 1.906531 -2.448669 17 6 0 1.874832 0.487916 -0.896244 18 1 0 2.811796 0.626032 -0.380853 19 7 0 0.895474 -0.381176 -0.535004 20 6 0 -0.149756 -0.239710 -1.409545 21 1 0 -1.050625 -0.831995 -1.392101 22 6 0 -2.408297 2.260288 -2.156164 23 8 0 -2.467293 2.711352 -1.010879 24 7 0 -3.304045 1.410561 -2.643857 25 1 0 -3.187567 0.987638 -3.554805 26 6 0 -4.447378 0.961278 -1.860710 27 1 0 -4.308157 1.325678 -0.840809 28 1 0 -5.374854 1.409202 -2.244867 29 6 0 -4.564021 -0.556066 -1.904456 30 8 0 -3.905894 -1.216565 -2.706693 31 7 0 -5.419059 -1.084978 -1.035973 32 1 0 -6.034601 -0.505008 -0.470632 33 6 0 -5.756768 -2.507290 -0.971321 34 1 0 -5.441972 -2.975529 -1.907165 35 6 0 -5.141213 -3.197597 0.250035 36 1 0 -5.541027 -2.714378 1.147539 37 1 0 -5.468105 -4.244537 0.284430 38 6 0 -3.634015 -3.135889 0.250795 39 7 0 -2.945655 -4.181320 -0.207619 40 1 0 -3.349184 -5.049523 -0.537124 41 6 0 -1.612768 -3.923564 -0.175169 42 1 0 -0.831026 -4.600940 -0.479719 43 7 0 -1.451589 -2.673259 0.321841 44 6 0 -2.684270 -2.157167 0.594431 45 1 0 -2.833350 -1.169731 0.999159 46 6 0 -7.271686 -2.416576 -0.809878 47 8 0 -7.756266 -1.569352 -0.056999 48 7 0 -8.022708 -3.219325 -1.552505 49 1 0 -7.595226 -3.863850 -2.202303 50 6 0 -9.476344 -3.159600 -1.463091 51 1 0 -9.805116 -3.366032 -0.441037 52 1 0 -9.835040 -2.165345 -1.743944 53 1 0 -9.901835 -3.903441 -2.138436 54 1 0 -5.006136 2.665790 2.193910 55 6 0 -4.361918 3.462361 1.806650 56 1 0 -4.268872 3.370856 0.721474 57 1 0 -4.847044 4.411939 2.050492 58 6 0 -3.022768 3.407352 2.533371 59 8 0 -2.967120 3.564566 3.757953 60 7 0 -1.947844 3.196194 1.780853 61 1 0 -2.036246 3.115642 0.771196 62 6 0 -0.607647 3.137783 2.347830 63 1 0 -0.733139 3.342149 3.414253 64 6 0 0.012040 1.753628 2.144258 65 1 0 -0.025052 1.497625 1.083199 66 1 0 1.074082 1.756291 2.423267 67 6 0 -0.686925 0.678332 2.939387 68 7 0 -0.508894 -0.587944 2.575518 69 6 0 -1.251788 -1.420399 3.355688 70 1 0 -1.265313 -2.497649 3.329875 71 7 0 -1.921275 -0.653168 4.240950 72 1 0 -2.510945 -0.980589 4.994768 73 6 0 -1.593778 0.653841 4.017800 74 1 0 -2.049014 1.466239 4.566724 75 6 0 0.301042 4.168044 1.713075 76 8 0 0.529774 4.136297 0.493701 77 7 0 0.782058 5.103809 2.526168 78 1 0 0.530368 5.084419 3.503985 79 6 0 1.705948 6.126342 2.056166 80 1 0 1.231892 6.753690 1.295488 81 1 0 2.000486 6.750077 2.901515 82 1 0 2.597889 5.667126 1.619697 83 30 0 0.138610 -1.709455 0.924844 84 6 0 4.044402 -2.122061 0.365274 85 6 0 3.533143 -2.708694 -0.809289 86 6 0 4.334164 -2.728442 -1.946992 87 6 0 5.620375 -2.173986 -1.919078 88 6 0 6.198395 -1.569374 -0.778584 89 6 0 7.513819 -0.997046 -0.730840 90 6 0 7.962731 -0.426703 0.475212 91 6 0 7.162460 -0.401377 1.629478 92 6 0 5.874856 -0.965685 1.571798 93 6 0 5.369900 -1.552913 0.388638 94 7 0 8.391641 -1.018668 -1.983321 95 6 0 8.768409 -2.149079 -2.206129 96 6 0 7.892054 -0.184147 -2.895504 97 16 0 3.095348 -2.074595 1.790321 98 8 0 2.886729 -0.649519 2.192292 99 8 0 3.805589 -2.819839 2.876468 100 7 0 1.771922 -2.718725 1.526037 101 1 0 1.777218 -3.697914 1.792271 102 1 0 6.971846 -0.507048 -3.427545 103 1 0 7.675564 0.801784 -2.469397 104 1 0 8.631621 -0.010220 -3.698364 105 1 0 9.253666 -2.640112 -1.345634 106 1 0 8.033686 -2.921204 -2.573528 107 1 0 9.554715 -2.181308 -2.995024 108 1 0 5.273601 -0.951507 2.468622 109 1 0 7.529553 0.038010 2.550536 110 1 0 8.962576 0.000388 0.486576 111 1 0 6.186990 -2.237250 -2.835542 112 1 0 3.976289 -3.180105 -2.867521 113 1 0 2.540092 -3.140000 -0.803039 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480247 0.0253553 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3249643247 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871363 A.U. after 7 cycles Convg = 0.6197D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008073 -0.000025773 -0.000017229 2 6 -0.001608019 -0.001881310 -0.005718555 3 1 -0.000036967 -0.000027115 0.000000443 4 1 -0.000026939 -0.000011945 0.000025103 5 6 -0.012812862 0.036154399 -0.026760578 6 8 0.002188233 -0.007361572 0.006919130 7 7 0.015659321 -0.029242311 0.017529665 8 1 0.000002186 -0.000011655 0.000001780 9 6 -0.010587027 0.007495169 0.003241873 10 1 0.000000963 -0.000013594 0.000000743 11 6 0.015977554 0.001188785 0.005706783 12 1 0.000000190 0.000001458 -0.000002915 13 1 -0.000001595 -0.000000777 0.000000711 14 6 0.009773319 -0.045167921 -0.016052244 15 7 -0.000691291 0.036624340 0.027048807 16 1 -0.000009816 -0.000003525 0.000001939 17 6 0.010230713 -0.034937326 0.005141466 18 1 -0.000001677 -0.000000947 -0.000001605 19 7 -0.000111616 0.001634855 0.006177714 20 6 -0.021242674 0.031041604 -0.036340506 21 1 0.000005146 0.000000139 -0.000001815 22 6 -0.016284901 0.016884415 0.005437311 23 8 -0.001655471 -0.004539244 0.004366346 24 7 0.010061399 -0.025989039 -0.005444256 25 1 0.000041150 0.000006610 0.000028852 26 6 -0.004489708 0.004297688 -0.003540761 27 1 0.000012803 -0.000004692 0.000010531 28 1 -0.000007518 0.000006685 0.000002694 29 6 0.004007544 0.020515937 -0.014909477 30 8 0.004140676 0.002944524 -0.000239436 31 7 0.003910052 -0.007554569 0.018918724 32 1 -0.000024590 -0.000004708 -0.000027457 33 6 -0.017489692 -0.001507864 -0.009591391 34 1 0.000002519 -0.000013222 -0.000006629 35 6 -0.004623862 0.010252348 0.008010233 36 1 -0.000003201 0.000003562 -0.000003476 37 1 0.000000373 0.000003161 -0.000003288 38 6 -0.044787798 -0.012769049 0.004703041 39 7 0.037012368 0.027591892 -0.001035369 40 1 -0.000001963 -0.000002277 0.000000715 41 6 -0.027170102 0.000541293 0.004231460 42 1 0.000000784 -0.000002501 -0.000002959 43 7 0.023307950 0.002061594 -0.002171183 44 6 0.022060119 -0.032997562 -0.009029979 45 1 0.000000932 -0.000001610 -0.000001291 46 6 -0.007330694 -0.004806087 0.001684313 47 8 0.000712801 0.001040256 0.005866151 48 7 0.014048018 -0.011823257 -0.007203258 49 1 -0.000000267 -0.000001457 0.000005447 50 6 0.000858030 -0.003828159 -0.002104731 51 1 -0.000014430 -0.000000186 -0.000000211 52 1 -0.000010311 -0.000014732 -0.000005664 53 1 -0.000002433 0.000007312 0.000006636 54 1 -0.000002596 -0.000001016 0.000003651 55 6 0.000606883 0.002058116 0.000120457 56 1 0.000004210 -0.000000768 0.000001024 57 1 0.000001409 0.000000442 -0.000000210 58 6 -0.020055165 -0.024756869 0.012722097 59 8 0.002832721 -0.001206475 0.001476864 60 7 0.012722631 0.025361206 -0.012441593 61 1 0.000004676 -0.000008741 0.000011845 62 6 0.003250281 -0.006163736 0.006889383 63 1 0.000002150 0.000000575 0.000000202 64 6 -0.001909745 -0.005304675 0.012173252 65 1 0.000000647 -0.000002338 -0.000003552 66 1 -0.000002818 -0.000006205 -0.000001235 67 6 -0.025271879 -0.020028719 0.011545152 68 7 0.076329515 -0.025745299 -0.003992056 69 6 -0.021769646 0.021515519 -0.006993342 70 1 0.000017586 0.000078224 0.000075832 71 7 0.003872388 0.002458252 0.001478975 72 1 -0.000011615 -0.000035298 -0.000043964 73 6 -0.017366076 0.018855196 -0.012771437 74 1 -0.000002048 0.000006084 0.000005556 75 6 0.002475576 -0.009869026 -0.018332020 76 8 0.001942165 0.000000277 0.006935809 77 7 -0.008163199 0.010769519 0.007202284 78 1 -0.000012364 -0.000009942 -0.000009730 79 6 -0.002624412 0.001718237 -0.000248359 80 1 0.000007064 -0.000003064 0.000001352 81 1 0.000013267 0.000001017 0.000008176 82 1 0.000003035 0.000008654 -0.000014814 83 30 -0.009006701 0.046703018 0.019428266 84 6 0.020398438 0.021979383 -0.042031330 85 6 -0.014627297 0.006050092 0.025853093 86 6 -0.001173252 0.025616306 -0.002344920 87 6 0.011116226 -0.014625195 -0.015742226 88 6 0.001665202 -0.006395030 -0.001428531 89 6 -0.008277147 0.009398776 0.003447885 90 6 0.013973322 0.007991167 -0.025316641 91 6 0.010940963 -0.028474463 -0.012315164 92 6 -0.010979629 0.026533631 0.013923873 93 6 -0.006499095 -0.003163335 0.011418369 94 7 -0.256291461 -0.061263327 0.110578306 95 6 0.298315825 0.044909594 0.003900421 96 6 -0.047618501 0.006318896 -0.095705571 97 16 -0.052597456 0.069706327 0.104311443 98 8 0.003244306 -0.000592741 -0.024994583 99 8 0.008758312 0.000432370 -0.020596762 100 7 0.028542897 -0.116470721 -0.043003858 101 1 0.000113138 0.000019584 0.000032860 102 1 -0.000005712 -0.000037429 -0.000012079 103 1 -0.000003009 0.000012843 0.000002462 104 1 0.000021790 0.000006809 -0.000013023 105 1 0.000002929 0.000010034 0.000018644 106 1 0.000106111 -0.000124817 -0.000035548 107 1 0.000019163 0.000034839 -0.000057249 108 1 0.000001013 -0.000000857 0.000000325 109 1 0.000002102 -0.000000313 -0.000001270 110 1 -0.000000155 -0.000001526 -0.000004500 111 1 -0.000002815 -0.000005235 0.000004102 112 1 -0.000001451 0.000000856 0.000002245 113 1 -0.000012345 -0.000010722 0.000029012 ------------------------------------------------------------------- Cartesian Forces: Max 0.298315825 RMS 0.028084157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298528672 RMS 0.022112587 Search for a local minimum. Step number 43 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Trust test= 1.51D+00 RLast= 7.92D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00034 0.00043 0.00181 0.00442 Eigenvalues --- 0.00776 0.00907 0.01568 0.01639 0.01666 Eigenvalues --- 0.01706 0.01781 0.01823 0.01827 0.01889 Eigenvalues --- 0.01946 0.01988 0.02003 0.02013 0.02042 Eigenvalues --- 0.02081 0.02091 0.02109 0.02146 0.02193 Eigenvalues --- 0.02267 0.02390 0.02425 0.02511 0.02776 Eigenvalues --- 0.02954 0.03817 0.04200 0.04668 0.04850 Eigenvalues --- 0.05715 0.05723 0.05857 0.05885 0.05955 Eigenvalues --- 0.06213 0.06615 0.06794 0.07061 0.07424 Eigenvalues --- 0.07476 0.07506 0.07548 0.07575 0.07604 Eigenvalues --- 0.07836 0.08172 0.08329 0.08844 0.09061 Eigenvalues --- 0.09304 0.09345 0.09480 0.09622 0.09710 Eigenvalues --- 0.09718 0.09768 0.10202 0.15352 0.15516 Eigenvalues --- 0.15618 0.15707 0.15757 0.15774 0.15834 Eigenvalues --- 0.15872 0.15893 0.15910 0.15950 0.15966 Eigenvalues --- 0.15970 0.15976 0.15980 0.15989 0.15994 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16003 0.16006 0.16016 0.16024 Eigenvalues --- 0.16034 0.16092 0.16180 0.16864 0.16916 Eigenvalues --- 0.17478 0.18533 0.26855 0.34610 0.34615 Eigenvalues --- 0.34675 0.34696 0.34731 0.34766 0.34774 Eigenvalues --- 0.34787 0.34788 0.34792 0.34798 0.34807 Eigenvalues --- 0.34814 0.34834 0.34837 0.34851 0.34867 Eigenvalues --- 0.34931 0.35004 0.35042 0.35113 0.35515 Eigenvalues --- 0.35711 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36388 0.38427 0.40251 0.42753 0.45751 Eigenvalues --- 0.45831 0.45895 0.45946 0.45951 0.45972 Eigenvalues --- 0.46015 0.46439 0.53078 0.53350 0.53364 Eigenvalues --- 0.53370 0.53382 0.53404 0.53422 0.53437 Eigenvalues --- 0.53438 0.53827 0.577981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.42959929D-07. Quartic linear search produced a step of 1.65350. 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-0.00195 0.00001 0.00001 0.00002 -3.13249 D142 -0.00448 0.00258 0.00004 0.00002 0.00005 -0.00443 D143 0.01342 0.00565 -0.00003 -0.00001 -0.00004 0.01339 D144 -3.12768 -0.00110 -0.00003 -0.00001 -0.00004 -3.12771 D145 3.14152 0.00204 -0.00002 0.00001 -0.00001 3.14151 D146 -0.00094 -0.02602 -0.00002 0.00001 -0.00001 -0.00095 D147 3.13547 0.01118 0.00001 0.00000 0.00000 3.13547 D148 -3.14108 -0.01120 0.00002 -0.00001 0.00001 -3.14107 D149 -0.00645 -0.01208 0.00003 -0.00001 0.00002 -0.00644 D150 3.12841 -0.00064 0.00001 -0.00001 -0.00001 3.12841 D151 -3.13523 -0.00117 -0.00001 0.00000 0.00000 -3.13524 D152 -0.00624 0.00024 0.00000 -0.00001 -0.00001 -0.00625 D153 0.01315 -0.00002 -0.00001 0.00001 0.00001 0.01315 D154 -3.12886 -0.00038 -0.00001 0.00001 0.00001 -3.12885 D155 -0.91996 0.01003 -0.00091 -0.00080 -0.00172 -0.92168 D156 1.23724 0.01003 -0.00087 -0.00079 -0.00167 1.23557 D157 -2.96037 0.01002 -0.00078 -0.00076 -0.00154 -2.96192 D158 3.02744 -0.01005 -0.00091 -0.00080 -0.00172 3.02572 D159 -1.09855 -0.01005 -0.00087 -0.00079 -0.00167 -1.10021 D160 0.98703 -0.01006 -0.00078 -0.00076 -0.00154 0.98549 D161 -1.28974 0.00915 -0.00025 0.00048 0.00024 -1.28950 D162 0.86181 0.00915 -0.00025 0.00047 0.00023 0.86203 D163 2.91065 0.00915 -0.00027 0.00045 0.00018 2.91083 D164 1.04835 -0.00912 -0.00025 0.00048 0.00024 1.04858 D165 -3.08329 -0.00912 -0.00025 0.00047 0.00023 -3.08307 D166 -1.03445 -0.00912 -0.00027 0.00045 0.00018 -1.03427 D167 1.64805 0.00197 0.00007 -0.00072 -0.00065 1.64740 D168 -2.54893 -0.02941 0.00007 -0.00072 -0.00065 -2.54958 D169 -0.43728 0.02930 0.00007 -0.00072 -0.00065 -0.43793 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.099661 0.001800 NO RMS Displacement 0.012535 0.001200 NO Predicted change in Energy=-7.683728D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.093754 5.547543 -2.604402 2 6 0 1.084178 5.529383 -2.181777 3 1 0 1.117302 5.258481 -1.129336 4 1 0 0.684850 6.544333 -2.289135 5 6 0 0.241118 4.593061 -3.044989 6 8 0 0.255896 4.695797 -4.278063 7 7 0 -0.429323 3.639771 -2.402931 8 1 0 -0.457654 3.648258 -1.386067 9 6 0 -1.277353 2.670672 -3.092226 10 1 0 -1.676647 3.151136 -3.993045 11 6 0 -0.463227 1.442009 -3.514367 12 1 0 -1.088679 0.718983 -4.049958 13 1 0 0.293745 1.781015 -4.229580 14 6 0 0.213776 0.759852 -2.339480 15 7 0 1.434276 1.163781 -1.989999 16 1 0 1.947022 1.906583 -2.448573 17 6 0 1.874827 0.487918 -0.896206 18 1 0 2.811923 0.625749 -0.380981 19 7 0 0.895461 -0.381172 -0.534985 20 6 0 -0.149762 -0.239687 -1.409531 21 1 0 -1.050869 -0.831594 -1.391745 22 6 0 -2.408281 2.260336 -2.156132 23 8 0 -2.467282 2.711384 -1.010841 24 7 0 -3.304031 1.410622 -2.643843 25 1 0 -3.187644 0.987910 -3.554899 26 6 0 -4.447373 0.961335 -1.860709 27 1 0 -4.308132 1.325701 -0.840798 28 1 0 -5.374840 1.409322 -2.244816 29 6 0 -4.564026 -0.556007 -1.904478 30 8 0 -3.905897 -1.216499 -2.706719 31 7 0 -5.419073 -1.084925 -1.036008 32 1 0 -6.034831 -0.504973 -0.470865 33 6 0 -5.756792 -2.507236 -0.971378 34 1 0 -5.442006 -2.975473 -1.907232 35 6 0 -5.141250 -3.197564 0.249973 36 1 0 -5.541071 -2.714333 1.147471 37 1 0 -5.468166 -4.244496 0.284380 38 6 0 -3.634052 -3.135866 0.250745 39 7 0 -2.945695 -4.181296 -0.207680 40 1 0 -3.349223 -5.049519 -0.537130 41 6 0 -1.612807 -3.923548 -0.175217 42 1 0 -0.831101 -4.600851 -0.480020 43 7 0 -1.451623 -2.673251 0.321812 44 6 0 -2.684303 -2.157155 0.594400 45 1 0 -2.833303 -1.169762 0.999264 46 6 0 -7.271710 -2.416515 -0.809944 47 8 0 -7.756290 -1.569297 -0.057057 48 7 0 -8.022732 -3.219248 -1.552587 49 1 0 -7.595283 -3.863127 -2.203045 50 6 0 -9.476369 -3.159514 -1.463183 51 1 0 -9.804060 -3.356468 -0.438989 52 1 0 -9.836370 -2.168304 -1.753256 53 1 0 -9.901662 -3.910076 -2.131174 54 1 0 -5.006244 2.665979 2.194151 55 6 0 -4.361922 3.462367 1.806685 56 1 0 -4.268906 3.370593 0.721533 57 1 0 -4.846933 4.412059 2.050321 58 6 0 -3.022777 3.407340 2.533415 59 8 0 -2.967137 3.564536 3.757999 60 7 0 -1.947849 3.196185 1.780902 61 1 0 -2.036300 3.115579 0.771257 62 6 0 -0.607656 3.137757 2.347887 63 1 0 -0.733061 3.342029 3.414330 64 6 0 0.012023 1.753601 2.144301 65 1 0 -0.025034 1.497607 1.083240 66 1 0 1.074048 1.756305 2.423353 67 6 0 -0.686955 0.678299 2.939409 68 7 0 -0.508930 -0.587973 2.575524 69 6 0 -1.251835 -1.420434 3.355678 70 1 0 -1.265765 -2.497667 3.329553 71 7 0 -1.921323 -0.653211 4.240946 72 1 0 -2.510638 -0.980666 4.995029 73 6 0 -1.593815 0.653799 4.017816 74 1 0 -2.049165 1.466170 4.566691 75 6 0 0.301044 4.168021 1.713153 76 8 0 0.529784 4.136289 0.493780 77 7 0 0.782061 5.103772 2.526262 78 1 0 0.523417 5.089411 3.502348 79 6 0 1.705960 6.126304 2.056280 80 1 0 1.217497 6.790610 1.336658 81 1 0 2.045927 6.713287 2.910852 82 1 0 2.569868 5.664529 1.569911 83 30 0 0.138578 -1.709467 0.924839 84 6 0 4.044372 -2.122091 0.365291 85 6 0 3.533117 -2.708704 -0.809284 86 6 0 4.334145 -2.728442 -1.946981 87 6 0 5.620360 -2.173994 -1.919051 88 6 0 6.198376 -1.569402 -0.778544 89 6 0 7.513804 -0.997083 -0.730783 90 6 0 7.962711 -0.426760 0.475280 91 6 0 7.162432 -0.401444 1.629540 92 6 0 5.874825 -0.965743 1.571844 93 6 0 5.369873 -1.552952 0.388672 94 7 0 8.391634 -1.018694 -1.983258 95 6 0 8.768396 -2.149105 -2.206079 96 6 0 7.892059 -0.184158 -2.895434 97 16 0 3.095307 -2.074638 1.790332 98 8 0 2.886695 -0.649566 2.192321 99 8 0 3.805536 -2.819901 2.876474 100 7 0 1.771879 -2.718756 1.526030 101 1 0 1.777397 -3.698034 1.791679 102 1 0 6.971690 -0.506867 -3.427391 103 1 0 7.675782 0.801859 -2.469353 104 1 0 8.631579 -0.010369 -3.698395 105 1 0 9.255225 -2.639608 -1.346038 106 1 0 8.033452 -2.921676 -2.571939 107 1 0 9.553588 -2.181389 -2.996103 108 1 0 5.273575 -0.951578 2.468663 109 1 0 7.529508 0.037926 2.550604 110 1 0 8.962559 0.000312 0.486657 111 1 0 6.186961 -2.237224 -2.835522 112 1 0 3.976280 -3.180101 -2.867506 113 1 0 2.540054 -3.139965 -0.803169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480247 0.0253553 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3215610999 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871457 A.U. after 8 cycles Convg = 0.4405D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004066 -0.000028808 -0.000006999 2 6 -0.001457740 -0.001671863 -0.005925789 3 1 -0.000033194 -0.000054388 0.000006506 4 1 -0.000048325 -0.000026621 0.000043393 5 6 -0.013114845 0.035784365 -0.026738540 6 8 0.002258619 -0.007214740 0.006975765 7 7 0.015688465 -0.029211486 0.017509457 8 1 0.000001994 -0.000002541 0.000013449 9 6 -0.010521887 0.007550635 0.003236932 10 1 0.000002882 -0.000016841 0.000003365 11 6 0.015984704 0.001172969 0.005697112 12 1 -0.000001355 0.000002569 -0.000001629 13 1 -0.000004207 0.000001240 0.000003141 14 6 0.009769261 -0.045170726 -0.016049107 15 7 -0.000677577 0.036621663 0.027052424 16 1 -0.000012010 -0.000003308 0.000004063 17 6 0.010247510 -0.034934536 0.005136402 18 1 -0.000014708 -0.000002142 -0.000000136 19 7 -0.000117170 0.001632863 0.006176048 20 6 -0.021267572 0.031037427 -0.036329123 21 1 0.000023377 0.000005908 -0.000013217 22 6 -0.016286421 0.016884824 0.005427964 23 8 -0.001658513 -0.004534908 0.004376358 24 7 0.010053587 -0.025978921 -0.005444938 25 1 0.000044843 0.000005667 0.000031012 26 6 -0.004494363 0.004298719 -0.003537409 27 1 0.000014610 -0.000004144 0.000009837 28 1 -0.000003785 0.000006459 0.000000901 29 6 0.004009751 0.020512927 -0.014918152 30 8 0.004138761 0.002945791 -0.000234353 31 7 0.003901152 -0.007566497 0.018918785 32 1 -0.000022465 0.000008254 -0.000022396 33 6 -0.017480346 -0.001511272 -0.009590496 34 1 0.000002143 -0.000013210 -0.000003965 35 6 -0.004627057 0.010250637 0.008014472 36 1 -0.000002461 0.000005040 -0.000004084 37 1 0.000001055 0.000004261 -0.000005817 38 6 -0.044789349 -0.012772121 0.004705549 39 7 0.037009676 0.027592152 -0.001035960 40 1 -0.000002603 -0.000002253 -0.000002737 41 6 -0.027170211 0.000540645 0.004221682 42 1 0.000000536 -0.000001471 0.000006053 43 7 0.023312825 0.002062751 -0.002173210 44 6 0.022060298 -0.032991815 -0.009021658 45 1 0.000000275 -0.000008303 -0.000006583 46 6 -0.007343275 -0.004798180 0.001654504 47 8 0.000715537 0.001038513 0.005873645 48 7 0.014052685 -0.011831015 -0.007175732 49 1 -0.000000453 0.000000487 0.000001455 50 6 0.000852779 -0.003826666 -0.002122612 51 1 -0.000009364 -0.000002139 0.000001999 52 1 -0.000007961 -0.000006559 0.000000909 53 1 0.000000058 0.000000840 0.000008167 54 1 -0.000002423 0.000001028 0.000003086 55 6 0.000608652 0.002053285 0.000126951 56 1 0.000002151 0.000000639 -0.000000681 57 1 0.000001321 0.000001953 -0.000002048 58 6 -0.020045439 -0.024764251 0.012714252 59 8 0.002819764 -0.001198453 0.001480602 60 7 0.012706224 0.025360965 -0.012442999 61 1 0.000009358 -0.000006658 0.000009532 62 6 0.003287039 -0.006126482 0.006900790 63 1 0.000002890 0.000002158 0.000000557 64 6 -0.001902547 -0.005297862 0.012177459 65 1 0.000000116 -0.000003293 -0.000002856 66 1 -0.000003351 -0.000006820 -0.000000413 67 6 -0.025277389 -0.020029945 0.011548017 68 7 0.076334751 -0.025755986 -0.004000741 69 6 -0.021775580 0.021512055 -0.006998397 70 1 0.000021001 0.000090899 0.000088079 71 7 0.003878068 0.002460683 0.001483298 72 1 -0.000012619 -0.000045306 -0.000054765 73 6 -0.017368537 0.018854742 -0.012770814 74 1 -0.000000625 0.000016409 0.000010674 75 6 0.002293741 -0.010037786 -0.018356966 76 8 0.002055763 0.000046847 0.006991879 77 7 -0.008060001 0.010816365 0.007173895 78 1 -0.000008205 0.000023223 0.000013318 79 6 -0.002678744 0.001714420 -0.000208241 80 1 0.000015211 -0.000023003 0.000012265 81 1 -0.000014739 0.000022737 0.000013498 82 1 0.000011266 -0.000022349 -0.000005172 83 30 -0.009004593 0.046704536 0.019430628 84 6 0.020400039 0.021977828 -0.042029574 85 6 -0.014626628 0.006057641 0.025842198 86 6 -0.001175739 0.025622804 -0.002338927 87 6 0.011114725 -0.014627203 -0.015743756 88 6 0.001667300 -0.006393625 -0.001431178 89 6 -0.008275064 0.009412349 0.003458447 90 6 0.013975783 0.007986412 -0.025315645 91 6 0.010941777 -0.028476156 -0.012319288 92 6 -0.010977117 0.026537312 0.013920857 93 6 -0.006495672 -0.003160992 0.011416213 94 7 -0.256281153 -0.061259146 0.110542980 95 6 0.298331445 0.044947215 0.003954387 96 6 -0.047638330 0.006300239 -0.095726810 97 16 -0.052606788 0.069706632 0.104315185 98 8 0.003251817 -0.000599898 -0.024995972 99 8 0.008759908 0.000435470 -0.020601242 100 7 0.028495572 -0.116444751 -0.043030009 101 1 0.000159383 -0.000008086 0.000059919 102 1 -0.000009001 -0.000021434 0.000002065 103 1 0.000009162 0.000012545 0.000002769 104 1 0.000021863 -0.000004251 -0.000003022 105 1 -0.000011485 -0.000011299 -0.000011065 106 1 0.000110466 -0.000129375 -0.000047148 107 1 0.000009203 0.000019231 -0.000043864 108 1 -0.000001087 -0.000005091 0.000003639 109 1 -0.000000411 0.000002027 0.000002856 110 1 -0.000000839 0.000001313 -0.000003740 111 1 -0.000001514 -0.000003647 0.000002134 112 1 0.000000071 -0.000000759 -0.000002667 113 1 -0.000014314 -0.000018182 0.000038865 ------------------------------------------------------------------- Cartesian Forces: Max 0.298331445 RMS 0.028083303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298524628 RMS 0.022111552 Search for a local minimum. Step number 44 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 38 39 40 41 42 43 44 Trust test= 1.22D+00 RLast= 2.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00032 0.00035 0.00180 0.00428 Eigenvalues --- 0.00685 0.00900 0.01566 0.01635 0.01667 Eigenvalues --- 0.01695 0.01781 0.01823 0.01827 0.01887 Eigenvalues --- 0.01946 0.01988 0.02003 0.02013 0.02036 Eigenvalues --- 0.02081 0.02090 0.02110 0.02145 0.02192 Eigenvalues --- 0.02266 0.02397 0.02425 0.02546 0.02778 Eigenvalues --- 0.02966 0.03709 0.04195 0.04667 0.04850 Eigenvalues --- 0.05715 0.05724 0.05857 0.05884 0.05955 Eigenvalues --- 0.06213 0.06622 0.06921 0.07059 0.07385 Eigenvalues --- 0.07478 0.07524 0.07548 0.07576 0.07606 Eigenvalues --- 0.07880 0.08170 0.08330 0.08697 0.09032 Eigenvalues --- 0.09300 0.09344 0.09480 0.09623 0.09710 Eigenvalues --- 0.09718 0.09767 0.10190 0.15368 0.15517 Eigenvalues --- 0.15620 0.15718 0.15754 0.15784 0.15826 Eigenvalues --- 0.15882 0.15895 0.15923 0.15949 0.15966 Eigenvalues --- 0.15969 0.15973 0.15981 0.15989 0.15993 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16004 0.16008 0.16013 0.16028 Eigenvalues --- 0.16045 0.16092 0.16671 0.16859 0.17086 Eigenvalues --- 0.17572 0.18223 0.26852 0.34610 0.34615 Eigenvalues --- 0.34681 0.34692 0.34733 0.34766 0.34781 Eigenvalues --- 0.34785 0.34787 0.34794 0.34799 0.34808 Eigenvalues --- 0.34818 0.34836 0.34851 0.34856 0.34869 Eigenvalues --- 0.35002 0.35007 0.35044 0.35113 0.35532 Eigenvalues --- 0.35711 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36389 0.38632 0.40257 0.42012 0.45760 Eigenvalues --- 0.45828 0.45895 0.45950 0.45952 0.45971 Eigenvalues --- 0.46014 0.46439 0.53084 0.53349 0.53366 Eigenvalues --- 0.53370 0.53384 0.53404 0.53423 0.53437 Eigenvalues --- 0.53438 0.53913 0.571701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20606070D-06. Quartic linear search produced a step of 0.05738. Iteration 1 RMS(Cart)= 0.00215975 RMS(Int)= 0.00001057 Iteration 2 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00058 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00108 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00563 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01741 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03342 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02654 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00395 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00590 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00747 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01651 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02744 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01321 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01049 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00725 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01095 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00098 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00574 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01572 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00428 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02964 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02857 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01370 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00858 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00691 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00137 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02513 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03447 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01325 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01550 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00297 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00065 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00214 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00678 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02599 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00494 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00552 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00296 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02039 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00401 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00203 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00146 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00356 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01049 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01610 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01591 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00089 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00635 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00920 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01086 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00907 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03782 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01359 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00373 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03001 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02983 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00044 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01961 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00442 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00329 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02077 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00435 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01643 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03273 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00902 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00548 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00076 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00086 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00100 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00617 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01075 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01188 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00871 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00259 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00443 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01150 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02443 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01499 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01385 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07224 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02316 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00293 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01368 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01270 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01033 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00030 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00735 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00347 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01752 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01719 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01349 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00640 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00487 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 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-2.03992 D89 0.04890 0.00124 0.00061 0.00785 0.00847 0.05736 D90 -1.06569 0.00086 0.00002 0.00038 0.00039 -1.06530 D91 2.08533 -0.00086 0.00002 0.00038 0.00039 2.08573 D92 3.07907 0.00086 0.00002 0.00037 0.00039 3.07946 D93 -0.05309 -0.00086 0.00002 0.00037 0.00039 -0.05271 D94 0.95761 0.00086 0.00001 0.00037 0.00038 0.95799 D95 -2.17455 -0.00086 0.00001 0.00037 0.00038 -2.17417 D96 0.04043 -0.00024 0.00000 0.00000 0.00000 0.04043 D97 -3.09147 -0.00223 0.00000 0.00000 0.00000 -3.09147 D98 -0.04350 -0.00266 0.00000 0.00005 0.00005 -0.04345 D99 3.04572 -0.00034 0.00001 0.00005 0.00005 3.04577 D100 -1.15520 -0.00064 0.00000 0.00000 0.00000 -1.15520 D101 0.95357 -0.00229 0.00000 0.00000 0.00000 0.95358 D102 0.94482 -0.00520 0.00000 0.00001 0.00001 0.94483 D103 2.98163 -0.00446 0.00000 0.00001 0.00002 2.98165 D104 2.97682 -0.00090 0.00000 0.00000 0.00001 2.97683 D105 -1.26955 -0.00016 0.00000 0.00001 0.00001 -1.26954 D106 0.85532 -0.00003 0.00000 -0.00001 -0.00001 0.85532 D107 -1.19207 0.00213 0.00000 0.00001 0.00001 -1.19205 D108 0.84475 0.00288 0.00000 0.00001 0.00002 0.84476 D109 -3.09655 -0.00075 -0.00001 -0.00004 -0.00005 -3.09660 D110 0.00785 0.00473 -0.00001 -0.00004 -0.00005 0.00781 D111 0.69321 -0.00116 0.00000 0.00000 0.00000 0.69321 D112 -2.38865 -0.00164 0.00000 0.00000 0.00000 -2.38865 D113 -1.32086 -0.00203 0.00000 -0.00003 -0.00003 -1.32089 D114 1.88047 -0.00251 0.00000 -0.00003 -0.00003 1.88044 D115 0.01621 0.00057 0.00001 0.00007 0.00008 0.01629 D116 -3.07056 0.00047 0.00001 0.00007 0.00008 -3.07049 D117 -3.07610 0.00203 -0.00003 0.00014 0.00011 -3.07600 D118 0.30743 -0.00320 -0.00003 0.00014 0.00011 0.30754 D119 2.38084 0.00894 0.00000 -0.00012 -0.00012 2.38072 D120 -1.11689 0.01904 0.00000 -0.00012 -0.00012 -1.11701 D121 -3.06624 -0.00015 0.00003 -0.00048 -0.00045 -3.06669 D122 0.01189 -0.00051 0.00006 -0.00062 -0.00056 0.01134 D123 3.07420 0.00013 0.00003 -0.00014 -0.00011 3.07409 D124 3.07837 0.00023 -0.00001 -0.00006 -0.00007 3.07830 D125 3.06964 -0.00167 -0.00003 0.00047 0.00044 3.07008 D126 -0.14092 0.00087 -0.00004 0.00041 0.00037 -0.14055 D127 -0.00568 -0.00224 -0.00057 -0.00150 -0.00207 -0.00775 D128 3.09743 0.00364 -0.00057 -0.00150 -0.00207 3.09536 D129 1.15173 -0.00044 0.00319 0.00810 0.01130 1.16303 D130 -3.03729 -0.00043 0.00329 0.00857 0.01186 -3.02543 D131 -0.94536 -0.00042 0.00320 0.00843 0.01163 -0.93373 D132 -2.02357 0.00044 0.00376 0.00960 0.01336 -2.01021 D133 0.07060 0.00044 0.00385 0.01007 0.01393 0.08452 D134 2.16252 0.00046 0.00377 0.00993 0.01370 2.17622 D135 3.13003 -0.00063 0.00000 0.00003 0.00003 3.13007 D136 -0.01208 0.00105 0.00000 0.00003 0.00003 -0.01205 D137 3.13209 0.00061 0.00000 0.00000 0.00000 3.13210 D138 -3.13013 0.00047 0.00000 -0.00003 -0.00003 -3.13017 D139 0.00300 0.00000 -0.00001 -0.00003 -0.00003 0.00297 D140 3.12885 0.00212 0.00000 0.00001 0.00002 3.12887 D141 -3.13249 -0.00195 0.00000 0.00000 0.00000 -3.13250 D142 -0.00443 0.00258 0.00000 0.00001 0.00001 -0.00441 D143 0.01339 0.00565 0.00000 -0.00001 -0.00002 0.01337 D144 -3.12771 -0.00110 0.00000 -0.00001 -0.00002 -3.12773 D145 3.14151 0.00204 0.00000 0.00000 0.00000 3.14151 D146 -0.00095 -0.02603 0.00000 0.00000 0.00000 -0.00095 D147 3.13547 0.01119 0.00000 -0.00001 -0.00001 3.13547 D148 -3.14107 -0.01120 0.00000 0.00000 0.00000 -3.14107 D149 -0.00644 -0.01208 0.00000 -0.00001 -0.00001 -0.00645 D150 3.12841 -0.00064 0.00000 -0.00001 -0.00001 3.12839 D151 -3.13524 -0.00117 0.00000 0.00001 0.00001 -3.13523 D152 -0.00625 0.00024 0.00000 0.00000 0.00000 -0.00626 D153 0.01315 -0.00002 0.00000 0.00001 0.00001 0.01317 D154 -3.12885 -0.00038 0.00000 0.00001 0.00001 -3.12884 D155 -0.92168 0.01004 -0.00010 -0.00151 -0.00160 -0.92329 D156 1.23557 0.01004 -0.00010 -0.00152 -0.00162 1.23395 D157 -2.96192 0.01003 -0.00009 -0.00148 -0.00157 -2.96348 D158 3.02572 -0.01004 -0.00010 -0.00151 -0.00160 3.02411 D159 -1.10021 -0.01005 -0.00010 -0.00152 -0.00162 -1.10183 D160 0.98549 -0.01006 -0.00009 -0.00148 -0.00157 0.98392 D161 -1.28950 0.00915 0.00001 0.00116 0.00118 -1.28833 D162 0.86203 0.00915 0.00001 0.00114 0.00115 0.86318 D163 2.91083 0.00915 0.00001 0.00109 0.00110 2.91193 D164 1.04858 -0.00912 0.00001 0.00116 0.00118 1.04976 D165 -3.08307 -0.00912 0.00001 0.00114 0.00115 -3.08192 D166 -1.03427 -0.00912 0.00001 0.00109 0.00110 -1.03317 D167 1.64740 0.00197 -0.00004 -0.00173 -0.00177 1.64563 D168 -2.54958 -0.02941 -0.00004 -0.00173 -0.00177 -2.55135 D169 -0.43793 0.02931 -0.00004 -0.00173 -0.00177 -0.43970 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.020541 0.001800 NO RMS Displacement 0.002160 0.001200 NO Predicted change in Energy=-5.953394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.093161 5.549997 -2.605727 2 6 0 1.084166 5.529356 -2.181861 3 1 0 1.119830 5.255357 -1.130176 4 1 0 0.682396 6.543690 -2.284886 5 6 0 0.241108 4.593017 -3.045059 6 8 0 0.255887 4.695735 -4.278135 7 7 0 -0.429330 3.639736 -2.402987 8 1 0 -0.457713 3.648326 -1.386103 9 6 0 -1.277357 2.670624 -3.092267 10 1 0 -1.676708 3.151054 -3.993079 11 6 0 -0.463227 1.441957 -3.514389 12 1 0 -1.088652 0.718917 -4.049998 13 1 0 0.293750 1.780961 -4.229598 14 6 0 0.213777 0.759819 -2.339491 15 7 0 1.434276 1.163758 -1.990015 16 1 0 1.947047 1.906502 -2.448646 17 6 0 1.874829 0.487913 -0.896212 18 1 0 2.811961 0.625677 -0.381036 19 7 0 0.895464 -0.381175 -0.534978 20 6 0 -0.149758 -0.239706 -1.409527 21 1 0 -1.050936 -0.831502 -1.391627 22 6 0 -2.408284 2.260299 -2.156167 23 8 0 -2.467287 2.711364 -1.010883 24 7 0 -3.304032 1.410574 -2.643866 25 1 0 -3.187427 0.987486 -3.554722 26 6 0 -4.447372 0.961297 -1.860725 27 1 0 -4.308116 1.325614 -0.840797 28 1 0 -5.374832 1.409317 -2.244807 29 6 0 -4.564021 -0.556046 -1.904471 30 8 0 -3.905890 -1.216549 -2.706701 31 7 0 -5.419067 -1.084954 -1.035992 32 1 0 -6.034977 -0.504953 -0.471053 33 6 0 -5.756782 -2.507265 -0.971341 34 1 0 -5.442041 -2.975537 -1.907195 35 6 0 -5.141238 -3.197572 0.250021 36 1 0 -5.541060 -2.714308 1.147500 37 1 0 -5.468155 -4.244501 0.284437 38 6 0 -3.634041 -3.135870 0.250792 39 7 0 -2.945681 -4.181304 -0.207615 40 1 0 -3.349212 -5.049541 -0.537025 41 6 0 -1.612794 -3.923553 -0.175156 42 1 0 -0.831104 -4.600838 -0.480037 43 7 0 -1.451613 -2.673248 0.321854 44 6 0 -2.684294 -2.157151 0.594433 45 1 0 -2.833290 -1.169767 0.999321 46 6 0 -7.271701 -2.416545 -0.809909 47 8 0 -7.756283 -1.569318 -0.057035 48 7 0 -8.022720 -3.219292 -1.552540 49 1 0 -7.595287 -3.862666 -2.203510 50 6 0 -9.476357 -3.159561 -1.463137 51 1 0 -9.803165 -3.348991 -0.437300 52 1 0 -9.837338 -2.170797 -1.760448 53 1 0 -9.901550 -3.915389 -2.125235 54 1 0 -5.006384 2.666254 2.194402 55 6 0 -4.361930 3.462385 1.806631 56 1 0 -4.268949 3.370208 0.721509 57 1 0 -4.846777 4.412248 2.049930 58 6 0 -3.022786 3.407373 2.533362 59 8 0 -2.967146 3.564588 3.757944 60 7 0 -1.947857 3.196210 1.780852 61 1 0 -2.036300 3.115584 0.771217 62 6 0 -0.607664 3.137794 2.347839 63 1 0 -0.733052 3.342029 3.414291 64 6 0 0.012019 1.753637 2.144274 65 1 0 -0.025028 1.497636 1.083215 66 1 0 1.074033 1.756374 2.423347 67 6 0 -0.686955 0.678345 2.939399 68 7 0 -0.508927 -0.587932 2.575533 69 6 0 -1.251830 -1.420383 3.355700 70 1 0 -1.265667 -2.497623 3.329629 71 7 0 -1.921321 -0.653148 4.240956 72 1 0 -2.510928 -0.980566 4.994823 73 6 0 -1.593817 0.653859 4.017806 74 1 0 -2.049212 1.466246 4.566620 75 6 0 0.301033 4.168051 1.713089 76 8 0 0.529774 4.136301 0.493717 77 7 0 0.782048 5.103816 2.526184 78 1 0 0.521977 5.090552 3.501918 79 6 0 1.705944 6.126344 2.056187 80 1 0 1.214601 6.797820 1.345148 81 1 0 2.055501 6.705830 2.912069 82 1 0 2.563602 5.664004 1.559624 83 30 0 0.138585 -1.709449 0.924866 84 6 0 4.044380 -2.122071 0.365326 85 6 0 3.533127 -2.708704 -0.809240 86 6 0 4.334156 -2.728457 -1.946937 87 6 0 5.620369 -2.174005 -1.919014 88 6 0 6.198383 -1.569393 -0.778517 89 6 0 7.513809 -0.997070 -0.730764 90 6 0 7.962715 -0.426727 0.475290 91 6 0 7.162434 -0.401396 1.629550 92 6 0 5.874829 -0.965699 1.571861 93 6 0 5.369880 -1.552928 0.388699 94 7 0 8.391640 -1.018698 -1.983239 95 6 0 8.768405 -2.149111 -2.206042 96 6 0 7.892063 -0.184177 -2.895427 97 16 0 3.095315 -2.074599 1.790366 98 8 0 2.886699 -0.649521 2.192333 99 8 0 3.805545 -2.819843 2.876519 100 7 0 1.771888 -2.718724 1.526073 101 1 0 1.777948 -3.698444 1.790219 102 1 0 6.971034 -0.506284 -3.426634 103 1 0 7.676866 0.802210 -2.469605 104 1 0 8.631211 -0.011338 -3.698934 105 1 0 9.256695 -2.639067 -1.346441 106 1 0 8.033205 -2.922215 -2.570413 107 1 0 9.552452 -2.181452 -2.997209 108 1 0 5.273582 -0.951533 2.468681 109 1 0 7.529508 0.037983 2.550608 110 1 0 8.962559 0.000348 0.486661 111 1 0 6.186947 -2.237243 -2.835496 112 1 0 3.976293 -3.180128 -2.867454 113 1 0 2.540047 -3.139928 -0.803080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480249 0.0253553 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3327037604 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871520 A.U. after 7 cycles Convg = 0.4911D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000056297 -0.000057010 -0.000118651 2 6 -0.001305784 -0.001734154 -0.005607869 3 1 -0.000101477 -0.000053170 -0.000054728 4 1 -0.000076758 0.000015738 -0.000026586 5 6 -0.013130484 0.035857936 -0.026813640 6 8 0.002268377 -0.007233653 0.006961795 7 7 0.015678348 -0.029214191 0.017532918 8 1 0.000014989 -0.000003980 -0.000004107 9 6 -0.010527449 0.007541732 0.003237607 10 1 0.000003189 -0.000011742 0.000002688 11 6 0.015982903 0.001177777 0.005695814 12 1 -0.000002952 0.000001791 -0.000000775 13 1 -0.000004599 0.000001016 0.000003279 14 6 0.009769113 -0.045171968 -0.016048829 15 7 -0.000672296 0.036620838 0.027052885 16 1 -0.000014291 -0.000001098 0.000002081 17 6 0.010253540 -0.034934378 0.005134893 18 1 -0.000017858 -0.000002158 -0.000000103 19 7 -0.000121423 0.001631831 0.006174370 20 6 -0.021275088 0.031036148 -0.036325523 21 1 0.000028538 0.000007998 -0.000015761 22 6 -0.016279216 0.016888947 0.005435302 23 8 -0.001665303 -0.004537688 0.004372551 24 7 0.010061378 -0.025981978 -0.005444466 25 1 0.000038559 0.000004860 0.000026639 26 6 -0.004494535 0.004301493 -0.003527432 27 1 0.000012030 -0.000003407 0.000007817 28 1 -0.000001771 0.000004683 0.000000364 29 6 0.004008695 0.020508343 -0.014925925 30 8 0.004140695 0.002951000 -0.000232803 31 7 0.003892515 -0.007568265 0.018912437 32 1 -0.000016203 0.000012740 -0.000014561 33 6 -0.017476571 -0.001519556 -0.009588633 34 1 0.000001114 -0.000009083 -0.000001731 35 6 -0.004627707 0.010252415 0.008012592 36 1 -0.000001537 0.000004146 -0.000003149 37 1 0.000000996 0.000003416 -0.000005011 38 6 -0.044789314 -0.012772123 0.004706315 39 7 0.037008103 0.027590684 -0.001036249 40 1 -0.000002113 -0.000001532 -0.000003786 41 6 -0.027170778 0.000538499 0.004218168 42 1 0.000000342 -0.000000798 0.000009093 43 7 0.023314597 0.002063677 -0.002174702 44 6 0.022061030 -0.032991105 -0.009019193 45 1 -0.000000310 -0.000008627 -0.000007778 46 6 -0.007356623 -0.004793069 0.001633072 47 8 0.000717470 0.001037843 0.005880132 48 7 0.014064617 -0.011836820 -0.007156912 49 1 -0.000001400 0.000000789 -0.000001167 50 6 0.000845907 -0.003825525 -0.002128825 51 1 -0.000005799 -0.000003742 0.000001791 52 1 -0.000006692 -0.000005771 0.000002600 53 1 0.000000117 0.000002309 0.000008311 54 1 -0.000002708 0.000002076 0.000002731 55 6 0.000610612 0.002051711 0.000128351 56 1 0.000000401 0.000001432 -0.000000879 57 1 0.000000430 0.000002291 -0.000002523 58 6 -0.020040673 -0.024765827 0.012711625 59 8 0.002816244 -0.001197173 0.001481278 60 7 0.012702076 0.025359822 -0.012435755 61 1 0.000011255 -0.000008205 0.000002333 62 6 0.003289338 -0.006124677 0.006902435 63 1 -0.000001017 0.000004622 -0.000001917 64 6 -0.001904066 -0.005296542 0.012175354 65 1 0.000001725 -0.000003321 -0.000001602 66 1 -0.000001750 -0.000004544 0.000000071 67 6 -0.025276491 -0.020028509 0.011547181 68 7 0.076334587 -0.025749249 -0.003997465 69 6 -0.021770139 0.021509662 -0.006999487 70 1 0.000017214 0.000088553 0.000087049 71 7 0.003877284 0.002457601 0.001475026 72 1 -0.000010975 -0.000038253 -0.000046207 73 6 -0.017369219 0.018849722 -0.012775865 74 1 -0.000000008 0.000016854 0.000012192 75 6 0.002253292 -0.010060516 -0.018372796 76 8 0.002092383 0.000048742 0.007005849 77 7 -0.008064962 0.010824421 0.007217488 78 1 0.000001116 0.000026820 0.000011542 79 6 -0.002668251 0.001699836 -0.000211536 80 1 0.000004572 -0.000005416 0.000004118 81 1 0.000006090 -0.000005744 0.000002389 82 1 -0.000000812 0.000004576 -0.000011807 83 30 -0.009004897 0.046701337 0.019435733 84 6 0.020401413 0.021989393 -0.042025344 85 6 -0.014632019 0.006057960 0.025846729 86 6 -0.001174660 0.025619464 -0.002338001 87 6 0.011114761 -0.014632254 -0.015744549 88 6 0.001669140 -0.006391234 -0.001434253 89 6 -0.008277700 0.009430410 0.003467776 90 6 0.013976492 0.007982127 -0.025315222 91 6 0.010941372 -0.028476162 -0.012319558 92 6 -0.010976101 0.026538039 0.013920761 93 6 -0.006492034 -0.003157859 0.011412993 94 7 -0.256257261 -0.061254121 0.110503518 95 6 0.298362530 0.044930096 0.003973976 96 6 -0.047657783 0.006280332 -0.095732583 97 16 -0.052605666 0.069710100 0.104326763 98 8 0.003262324 -0.000620639 -0.024997664 99 8 0.008759344 0.000445003 -0.020610608 100 7 0.028511966 -0.116437737 -0.043027212 101 1 0.000127957 -0.000018286 0.000056338 102 1 -0.000008564 -0.000009247 0.000009057 103 1 0.000010889 0.000010325 0.000001875 104 1 0.000016768 -0.000008358 0.000001546 105 1 -0.000015522 -0.000020465 -0.000022233 106 1 0.000086645 -0.000100384 -0.000044028 107 1 0.000003154 0.000009358 -0.000025309 108 1 -0.000001478 -0.000005303 0.000004071 109 1 -0.000001352 0.000002564 0.000003980 110 1 -0.000000814 0.000002434 -0.000003153 111 1 -0.000000571 -0.000002126 0.000000903 112 1 0.000000703 -0.000001152 -0.000004081 113 1 -0.000011118 -0.000016438 0.000031989 ------------------------------------------------------------------- Cartesian Forces: Max 0.298362530 RMS 0.028083760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298521899 RMS 0.022111054 Search for a local minimum. Step number 45 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 Trust test= 1.05D+00 RLast= 3.86D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00033 0.00048 0.00179 0.00412 Eigenvalues --- 0.00628 0.00904 0.01564 0.01626 0.01668 Eigenvalues --- 0.01681 0.01781 0.01822 0.01826 0.01881 Eigenvalues --- 0.01946 0.01988 0.02003 0.02013 0.02028 Eigenvalues --- 0.02080 0.02090 0.02109 0.02145 0.02182 Eigenvalues --- 0.02265 0.02393 0.02425 0.02523 0.02777 Eigenvalues --- 0.02978 0.03418 0.04192 0.04662 0.04852 Eigenvalues --- 0.05715 0.05723 0.05857 0.05883 0.05955 Eigenvalues --- 0.06213 0.06620 0.06864 0.07057 0.07306 Eigenvalues --- 0.07478 0.07507 0.07547 0.07572 0.07610 Eigenvalues --- 0.07695 0.08169 0.08321 0.08989 0.09290 Eigenvalues --- 0.09342 0.09478 0.09622 0.09708 0.09718 Eigenvalues --- 0.09755 0.10182 0.10590 0.15365 0.15516 Eigenvalues --- 0.15619 0.15711 0.15743 0.15795 0.15812 Eigenvalues --- 0.15873 0.15895 0.15920 0.15948 0.15964 Eigenvalues --- 0.15968 0.15972 0.15981 0.15985 0.15993 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16005 0.16011 0.16015 0.16032 Eigenvalues --- 0.16045 0.16092 0.16478 0.16881 0.17052 Eigenvalues --- 0.17902 0.19834 0.26853 0.34613 0.34618 Eigenvalues --- 0.34684 0.34690 0.34727 0.34771 0.34781 Eigenvalues --- 0.34785 0.34788 0.34794 0.34799 0.34808 Eigenvalues --- 0.34815 0.34836 0.34846 0.34851 0.34868 Eigenvalues --- 0.35004 0.35028 0.35047 0.35116 0.35709 Eigenvalues --- 0.35875 0.35954 0.36198 0.36227 0.36377 Eigenvalues --- 0.36601 0.38934 0.40259 0.41177 0.45787 Eigenvalues --- 0.45828 0.45895 0.45950 0.45956 0.45970 Eigenvalues --- 0.46014 0.46438 0.53084 0.53348 0.53368 Eigenvalues --- 0.53370 0.53386 0.53404 0.53424 0.53437 Eigenvalues --- 0.53438 0.53967 0.554891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.91343556D-07. Quartic linear search produced a step of 0.04687. Iteration 1 RMS(Cart)= 0.00409678 RMS(Int)= 0.00003805 Iteration 2 RMS(Cart)= 0.00003924 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00060 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00109 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00562 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01742 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03345 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02654 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00397 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00591 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00746 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01652 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02745 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01322 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01049 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00725 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01095 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00098 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00574 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01572 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00428 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02964 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02857 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01370 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00858 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00136 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03447 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01325 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01550 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00297 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00065 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00213 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00678 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02599 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00494 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00551 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00296 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02039 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00401 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00203 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 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0.00328 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02077 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00435 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01643 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03273 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00902 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00549 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00075 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00086 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00100 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00618 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01076 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01188 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00870 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00259 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00443 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01150 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02443 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01499 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01385 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07224 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02315 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00292 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01368 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01269 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01033 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00030 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00736 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00347 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01752 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01719 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01349 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00639 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00487 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01142 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 0.00057 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00131 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00606 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01077 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.00872 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00436 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00259 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00202 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00051 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00089 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02770 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01156 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02194 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02042 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04035 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01500 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00916 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02628 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02436 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00340 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01133 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01507 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01503 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00145 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00631 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00351 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02666 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00774 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00872 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01534 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00437 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02657 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00869 0.00000 0.00000 0.00000 32.43904 X92 -11.77866 -0.00678 0.00000 0.00000 0.00000 -11.77866 Y92 7.37938 0.02666 0.00000 0.00000 0.00000 7.37938 Z92 32.09322 0.01500 0.00000 0.00000 0.00000 32.09322 X93 -10.41806 -0.00596 0.00000 0.00000 0.00000 -10.41806 Y93 6.47042 -0.00255 0.00000 0.00000 0.00000 6.47042 Z93 29.98051 0.01150 0.00000 0.00000 0.00000 29.98051 X94 -9.03667 -0.23964 0.00000 0.00000 0.00000 -9.03667 Y94 12.78211 -0.05629 0.00000 0.00000 0.00000 12.78211 Z94 26.52042 0.12184 0.00000 0.00000 0.00000 26.52042 X95 -6.75766 0.29852 0.00000 0.00000 0.00000 -6.75766 Y95 12.96352 0.04660 0.00000 0.00000 0.00000 12.96352 Z95 26.66404 0.00028 0.00000 0.00000 0.00000 26.66404 X96 -10.33491 -0.04971 0.00000 0.00000 0.00000 -10.33491 Y96 12.51377 0.00195 0.00000 0.00000 0.00000 12.51377 Z96 24.37747 -0.09392 0.00000 0.00000 0.00000 24.37747 X97 -11.07380 -0.05098 0.00000 0.00000 0.00000 -11.07380 Y97 1.75556 0.07767 0.00000 0.00000 0.00000 1.75556 Z97 31.93070 0.07609 0.00000 0.00000 0.00000 31.93070 X98 -13.88760 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-0.00168 0.00002 0.00047 0.00050 3.07057 D126 -0.14055 0.00087 0.00002 0.00043 0.00044 -0.14011 D127 -0.00775 -0.00224 -0.00010 -0.00278 -0.00288 -0.01062 D128 3.09536 0.00366 -0.00010 -0.00278 -0.00288 3.09248 D129 1.16303 -0.00044 0.00053 0.01771 0.01824 1.18127 D130 -3.02543 -0.00044 0.00056 0.01826 0.01882 -3.00661 D131 -0.93373 -0.00044 0.00055 0.01784 0.01839 -0.91534 D132 -2.01021 0.00045 0.00063 0.02048 0.02110 -1.98910 D133 0.08452 0.00044 0.00065 0.02103 0.02169 0.10621 D134 2.17622 0.00045 0.00064 0.02062 0.02126 2.19748 D135 3.13007 -0.00063 0.00000 0.00002 0.00002 3.13009 D136 -0.01205 0.00105 0.00000 0.00002 0.00002 -0.01203 D137 3.13210 0.00061 0.00000 0.00000 0.00000 3.13210 D138 -3.13017 0.00047 0.00000 -0.00002 -0.00002 -3.13019 D139 0.00297 0.00000 0.00000 -0.00002 -0.00002 0.00295 D140 3.12887 0.00212 0.00000 0.00000 0.00000 3.12887 D141 -3.13250 -0.00195 0.00000 0.00000 0.00000 -3.13250 D142 -0.00441 0.00257 0.00000 0.00000 0.00000 -0.00441 D143 0.01337 0.00565 0.00000 0.00000 0.00000 0.01336 D144 -3.12773 -0.00110 0.00000 0.00000 0.00000 -3.12773 D145 3.14151 0.00204 0.00000 0.00001 0.00001 3.14153 D146 -0.00095 -0.02603 0.00000 0.00001 0.00001 -0.00094 D147 3.13547 0.01119 0.00000 -0.00001 -0.00001 3.13546 D148 -3.14107 -0.01120 0.00000 -0.00002 -0.00002 -3.14109 D149 -0.00645 -0.01208 0.00000 -0.00003 -0.00003 -0.00647 D150 3.12839 -0.00064 0.00000 -0.00002 -0.00002 3.12838 D151 -3.13523 -0.00117 0.00000 0.00001 0.00001 -3.13522 D152 -0.00626 0.00024 0.00000 -0.00001 -0.00001 -0.00626 D153 0.01317 -0.00002 0.00000 0.00002 0.00002 0.01318 D154 -3.12884 -0.00038 0.00000 0.00002 0.00002 -3.12883 D155 -0.92329 0.01005 -0.00008 -0.00095 -0.00103 -0.92431 D156 1.23395 0.01005 -0.00008 -0.00096 -0.00104 1.23292 D157 -2.96348 0.01004 -0.00007 -0.00096 -0.00103 -2.96451 D158 3.02411 -0.01004 -0.00008 -0.00095 -0.00103 3.02309 D159 -1.10183 -0.01004 -0.00008 -0.00096 -0.00104 -1.10287 D160 0.98392 -0.01005 -0.00007 -0.00096 -0.00103 0.98289 D161 -1.28833 0.00915 0.00006 0.00095 0.00101 -1.28732 D162 0.86318 0.00914 0.00005 0.00094 0.00099 0.86417 D163 2.91193 0.00915 0.00005 0.00092 0.00097 2.91290 D164 1.04976 -0.00912 0.00006 0.00095 0.00101 1.05077 D165 -3.08192 -0.00912 0.00005 0.00094 0.00099 -3.08093 D166 -1.03317 -0.00912 0.00005 0.00092 0.00097 -1.03220 D167 1.64563 0.00199 -0.00008 -0.00155 -0.00163 1.64400 D168 -2.55135 -0.02941 -0.00008 -0.00155 -0.00163 -2.55298 D169 -0.43970 0.02932 -0.00008 -0.00155 -0.00163 -0.44133 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.032691 0.001800 NO RMS Displacement 0.004097 0.001200 NO Predicted change in Energy=-3.893660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.098572 5.534190 -2.593433 2 6 0 1.084174 5.529361 -2.181842 3 1 0 1.104830 5.266906 -1.126892 4 1 0 0.695289 6.546711 -2.302385 5 6 0 0.241117 4.593025 -3.045043 6 8 0 0.255900 4.695745 -4.278118 7 7 0 -0.429324 3.639744 -2.402974 8 1 0 -0.457965 3.648415 -1.386119 9 6 0 -1.277350 2.670634 -3.092258 10 1 0 -1.676724 3.151070 -3.993059 11 6 0 -0.463221 1.441967 -3.514380 12 1 0 -1.088613 0.718931 -4.050034 13 1 0 0.293760 1.780993 -4.229575 14 6 0 0.213778 0.759826 -2.339482 15 7 0 1.434277 1.163762 -1.990002 16 1 0 1.946959 1.906642 -2.448510 17 6 0 1.874826 0.487915 -0.896199 18 1 0 2.811972 0.625648 -0.381041 19 7 0 0.895460 -0.381172 -0.534969 20 6 0 -0.149760 -0.239700 -1.409520 21 1 0 -1.050967 -0.831451 -1.391578 22 6 0 -2.408281 2.260309 -2.156162 23 8 0 -2.467286 2.711373 -1.010877 24 7 0 -3.304029 1.410587 -2.643865 25 1 0 -3.187035 0.986867 -3.554384 26 6 0 -4.447372 0.961310 -1.860728 27 1 0 -4.308106 1.325533 -0.840764 28 1 0 -5.374817 1.409385 -2.244774 29 6 0 -4.564022 -0.556033 -1.904476 30 8 0 -3.905891 -1.216536 -2.706706 31 7 0 -5.419072 -1.084941 -1.036001 32 1 0 -6.035154 -0.504877 -0.471301 33 6 0 -5.756789 -2.507252 -0.971353 34 1 0 -5.442101 -2.975542 -1.907219 35 6 0 -5.141249 -3.197561 0.250009 36 1 0 -5.541070 -2.714274 1.147475 37 1 0 -5.468169 -4.244488 0.284421 38 6 0 -3.634052 -3.135862 0.250785 39 7 0 -2.945692 -4.181296 -0.207623 40 1 0 -3.349231 -5.049534 -0.537021 41 6 0 -1.612805 -3.923547 -0.175160 42 1 0 -0.831133 -4.600813 -0.480128 43 7 0 -1.451624 -2.673243 0.321853 44 6 0 -2.684305 -2.157145 0.594429 45 1 0 -2.833299 -1.169775 0.999347 46 6 0 -7.271708 -2.416530 -0.809925 47 8 0 -7.756291 -1.569303 -0.057051 48 7 0 -8.022727 -3.219274 -1.552559 49 1 0 -7.595300 -3.862541 -2.203640 50 6 0 -9.476364 -3.159541 -1.463160 51 1 0 -9.802702 -3.344756 -0.436435 52 1 0 -9.837895 -2.172167 -1.764507 53 1 0 -9.901485 -3.918282 -2.121963 54 1 0 -5.006567 2.666590 2.194783 55 6 0 -4.361935 3.462392 1.806633 56 1 0 -4.268998 3.369724 0.721550 57 1 0 -4.846557 4.412475 2.049526 58 6 0 -3.022793 3.407376 2.533367 59 8 0 -2.967156 3.564589 3.757949 60 7 0 -1.947862 3.196213 1.780860 61 1 0 -2.036344 3.115456 0.771243 62 6 0 -0.607671 3.137794 2.347850 63 1 0 -0.733025 3.342017 3.414305 64 6 0 0.012011 1.753636 2.144285 65 1 0 -0.025038 1.497631 1.083225 66 1 0 1.074016 1.756390 2.423370 67 6 0 -0.686968 0.678344 2.939406 68 7 0 -0.508940 -0.587933 2.575538 69 6 0 -1.251846 -1.420384 3.355701 70 1 0 -1.264999 -2.497651 3.330128 71 7 0 -1.921339 -0.653150 4.240957 72 1 0 -2.511277 -0.980526 4.994580 73 6 0 -1.593832 0.653858 4.017810 74 1 0 -2.049261 1.466249 4.566592 75 6 0 0.301029 4.168050 1.713105 76 8 0 0.529773 4.136303 0.493733 77 7 0 0.782043 5.103813 2.526203 78 1 0 0.519979 5.092032 3.501426 79 6 0 1.705942 6.126341 2.056210 80 1 0 1.210375 6.809451 1.359161 81 1 0 2.070405 6.693528 2.914141 82 1 0 2.553737 5.663722 1.543522 83 30 0 0.138574 -1.709448 0.924871 84 6 0 4.044370 -2.122075 0.365340 85 6 0 3.533120 -2.708704 -0.809228 86 6 0 4.334151 -2.728456 -1.946923 87 6 0 5.620365 -2.174007 -1.918996 88 6 0 6.198377 -1.569398 -0.778496 89 6 0 7.513804 -0.997077 -0.730738 90 6 0 7.962707 -0.426737 0.475318 91 6 0 7.162424 -0.401406 1.629576 92 6 0 5.874818 -0.965708 1.571883 93 6 0 5.369871 -1.552933 0.388718 94 7 0 8.391638 -1.018703 -1.983211 95 6 0 8.768402 -2.149117 -2.206015 96 6 0 7.892065 -0.184181 -2.895399 97 16 0 3.095301 -2.074603 1.790378 98 8 0 2.886686 -0.649526 2.192347 99 8 0 3.805528 -2.819851 2.876532 100 7 0 1.771875 -2.718727 1.526081 101 1 0 1.778466 -3.698867 1.788835 102 1 0 6.970466 -0.505780 -3.425960 103 1 0 7.677804 0.802519 -2.469792 104 1 0 8.630890 -0.012163 -3.699383 105 1 0 9.257625 -2.638733 -1.346701 106 1 0 8.033013 -2.922610 -2.569461 107 1 0 9.551706 -2.181485 -2.997949 108 1 0 5.273574 -0.951557 2.468704 109 1 0 7.529497 0.037961 2.550637 110 1 0 8.962546 0.000347 0.486681 111 1 0 6.186927 -2.237248 -2.835481 112 1 0 3.976292 -3.180125 -2.867440 113 1 0 2.540022 -3.139892 -0.803007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480249 0.0253553 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3337698754 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871576 A.U. after 7 cycles Convg = 0.4809D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000033356 -0.000036023 -0.000072404 2 6 -0.001349104 -0.001707678 -0.005743466 3 1 -0.000060629 -0.000039167 -0.000033414 4 1 -0.000053181 0.000006675 -0.000012263 5 6 -0.013226253 0.035726647 -0.026796417 6 8 0.002292378 -0.007182308 0.006984578 7 7 0.015694191 -0.029207463 0.017523002 8 1 0.000008974 0.000002567 0.000001480 9 6 -0.010503205 0.007553342 0.003237224 10 1 0.000002937 -0.000007922 0.000003157 11 6 0.015981447 0.001178044 0.005691351 12 1 -0.000002423 0.000001778 -0.000000065 13 1 -0.000004048 0.000001703 0.000003121 14 6 0.009768421 -0.045174133 -0.016047261 15 7 -0.000675005 0.036618708 0.027053348 16 1 -0.000009792 -0.000000222 0.000002252 17 6 0.010253655 -0.034935959 0.005134602 18 1 -0.000020096 -0.000002162 0.000000904 19 7 -0.000122100 0.001633055 0.006171884 20 6 -0.021277259 0.031036143 -0.036324534 21 1 0.000031182 0.000009302 -0.000017201 22 6 -0.016267757 0.016893800 0.005445488 23 8 -0.001676968 -0.004539715 0.004367086 24 7 0.010073389 -0.025983216 -0.005443554 25 1 0.000027775 0.000002409 0.000018943 26 6 -0.004494797 0.004304012 -0.003512500 27 1 0.000008487 -0.000001976 0.000004614 28 1 0.000000854 0.000002645 -0.000000603 29 6 0.004007585 0.020500747 -0.014935011 30 8 0.004143333 0.002959559 -0.000231924 31 7 0.003881066 -0.007568096 0.018904046 32 1 -0.000007312 0.000015559 -0.000004331 33 6 -0.017473277 -0.001527433 -0.009588550 34 1 0.000000334 -0.000004536 0.000000831 35 6 -0.004629511 0.010255052 0.008010575 36 1 -0.000000370 0.000003081 -0.000001992 37 1 0.000000962 0.000002488 -0.000004202 38 6 -0.044789135 -0.012771365 0.004707033 39 7 0.037006819 0.027589147 -0.001036772 40 1 -0.000001503 -0.000000735 -0.000004264 41 6 -0.027171255 0.000536390 0.004214638 42 1 0.000000147 -0.000000082 0.000012168 43 7 0.023315658 0.002064229 -0.002176896 44 6 0.022062232 -0.032990471 -0.009016852 45 1 -0.000000783 -0.000008673 -0.000008234 46 6 -0.007362044 -0.004791516 0.001625873 47 8 0.000715837 0.001038224 0.005879027 48 7 0.014068404 -0.011840855 -0.007144243 49 1 -0.000003608 0.000001933 -0.000005975 50 6 0.000841287 -0.003826241 -0.002132073 51 1 -0.000002248 -0.000004197 0.000001969 52 1 -0.000004202 -0.000002657 0.000004062 53 1 0.000001067 0.000000874 0.000007892 54 1 -0.000002776 0.000003138 0.000001992 55 6 0.000612740 0.002050233 0.000131841 56 1 -0.000001879 0.000002041 -0.000001623 57 1 -0.000000707 0.000002404 -0.000003891 58 6 -0.020033173 -0.024769188 0.012711312 59 8 0.002809386 -0.001194307 0.001481290 60 7 0.012697682 0.025357844 -0.012432660 61 1 0.000009781 -0.000004399 -0.000001062 62 6 0.003299609 -0.006110165 0.006906467 63 1 0.000000095 0.000003390 -0.000001162 64 6 -0.001903406 -0.005299222 0.012174900 65 1 0.000001094 -0.000002454 -0.000000444 66 1 -0.000001008 -0.000002559 0.000000721 67 6 -0.025273254 -0.020030445 0.011540596 68 7 0.076327093 -0.025730900 -0.003988398 69 6 -0.021756997 0.021518933 -0.006984208 70 1 0.000012718 0.000069737 0.000069478 71 7 0.003871807 0.002458149 0.001470097 72 1 -0.000007382 -0.000029199 -0.000034867 73 6 -0.017368692 0.018839407 -0.012782049 74 1 0.000000498 0.000015567 0.000010152 75 6 0.002204647 -0.010112300 -0.018387313 76 8 0.002129362 0.000061144 0.007002509 77 7 -0.008044083 0.010850396 0.007219152 78 1 0.000002169 0.000032991 0.000017056 79 6 -0.002682327 0.001692531 -0.000184859 80 1 -0.000000022 -0.000004184 0.000002024 81 1 0.000002047 -0.000006996 -0.000001323 82 1 -0.000000117 0.000002298 -0.000011555 83 30 -0.009004292 0.046696501 0.019440977 84 6 0.020402731 0.022001294 -0.042021361 85 6 -0.014637838 0.006057431 0.025853438 86 6 -0.001173476 0.025615347 -0.002337254 87 6 0.011114547 -0.014637604 -0.015743499 88 6 0.001670453 -0.006389441 -0.001436805 89 6 -0.008280896 0.009442226 0.003474329 90 6 0.013976231 0.007978744 -0.025316464 91 6 0.010941551 -0.028475699 -0.012319667 92 6 -0.010974642 0.026538817 0.013920800 93 6 -0.006489254 -0.003155261 0.011410332 94 7 -0.256233978 -0.061251805 0.110474395 95 6 0.298399508 0.044905999 0.003972916 96 6 -0.047668258 0.006264729 -0.095739508 97 16 -0.052607588 0.069716035 0.104336309 98 8 0.003272244 -0.000639819 -0.024999049 99 8 0.008759187 0.000453499 -0.020618845 100 7 0.028539119 -0.116433915 -0.043017063 101 1 0.000089061 -0.000027528 0.000046426 102 1 -0.000009578 0.000004267 0.000016313 103 1 0.000011214 0.000008210 0.000000943 104 1 0.000011184 -0.000013222 0.000006915 105 1 -0.000017648 -0.000025520 -0.000031363 106 1 0.000053105 -0.000061115 -0.000033032 107 1 -0.000004324 -0.000004719 -0.000005023 108 1 -0.000002200 -0.000005642 0.000004492 109 1 -0.000002503 0.000002983 0.000005068 110 1 -0.000000743 0.000003609 -0.000001550 111 1 0.000000712 -0.000000098 -0.000000920 112 1 0.000001486 -0.000001655 -0.000005589 113 1 -0.000007222 -0.000013846 0.000023018 ------------------------------------------------------------------- Cartesian Forces: Max 0.298399508 RMS 0.028083645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298515901 RMS 0.022110120 Search for a local minimum. Step number 46 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 45 46 Trust test= 1.45D+00 RLast= 7.06D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00033 0.00045 0.00177 0.00422 Eigenvalues --- 0.00587 0.00907 0.01493 0.01588 0.01662 Eigenvalues --- 0.01677 0.01781 0.01818 0.01826 0.01860 Eigenvalues --- 0.01946 0.01988 0.02003 0.02006 0.02014 Eigenvalues --- 0.02079 0.02089 0.02110 0.02143 0.02155 Eigenvalues --- 0.02262 0.02388 0.02424 0.02475 0.02772 Eigenvalues --- 0.02866 0.03042 0.04190 0.04659 0.04849 Eigenvalues --- 0.05714 0.05722 0.05857 0.05885 0.05954 Eigenvalues --- 0.06213 0.06620 0.06742 0.07062 0.07266 Eigenvalues --- 0.07475 0.07487 0.07547 0.07569 0.07613 Eigenvalues --- 0.07638 0.08170 0.08317 0.08970 0.09290 Eigenvalues --- 0.09342 0.09476 0.09620 0.09705 0.09717 Eigenvalues --- 0.09752 0.09959 0.10192 0.15346 0.15519 Eigenvalues --- 0.15543 0.15688 0.15746 0.15790 0.15807 Eigenvalues --- 0.15860 0.15896 0.15916 0.15946 0.15961 Eigenvalues --- 0.15968 0.15972 0.15982 0.15985 0.15993 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16006 0.16013 0.16024 0.16042 Eigenvalues --- 0.16072 0.16091 0.16310 0.16869 0.16980 Eigenvalues --- 0.17813 0.18714 0.26855 0.34607 0.34616 Eigenvalues --- 0.34672 0.34692 0.34718 0.34771 0.34776 Eigenvalues --- 0.34786 0.34789 0.34794 0.34799 0.34806 Eigenvalues --- 0.34812 0.34835 0.34840 0.34851 0.34867 Eigenvalues --- 0.35004 0.35009 0.35043 0.35117 0.35705 Eigenvalues --- 0.35864 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36392 0.38570 0.40204 0.40689 0.45785 Eigenvalues --- 0.45833 0.45895 0.45951 0.45954 0.45968 Eigenvalues --- 0.46014 0.46437 0.53002 0.53200 0.53362 Eigenvalues --- 0.53371 0.53377 0.53394 0.53413 0.53429 Eigenvalues --- 0.53439 0.53440 0.541811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.58249532D-07. Quartic linear search produced a step of 0.79651. Iteration 1 RMS(Cart)= 0.00103576 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00057 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00107 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00566 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01743 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03340 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02653 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00396 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00589 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00747 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01650 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02745 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01321 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01048 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00726 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01095 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00098 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00573 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01572 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00429 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02964 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02857 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01369 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00858 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00136 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02121 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 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-0.00001 -0.00001 -3.13251 D142 -0.00441 0.00257 0.00000 -0.00003 -0.00003 -0.00443 D143 0.01336 0.00565 0.00000 0.00002 0.00001 0.01338 D144 -3.12773 -0.00110 0.00000 0.00002 0.00001 -3.12772 D145 3.14153 0.00204 0.00001 0.00001 0.00003 3.14156 D146 -0.00094 -0.02603 0.00001 0.00001 0.00003 -0.00091 D147 3.13546 0.01119 -0.00001 -0.00001 -0.00002 3.13544 D148 -3.14109 -0.01120 -0.00001 -0.00002 -0.00003 -3.14111 D149 -0.00647 -0.01208 -0.00002 -0.00002 -0.00005 -0.00652 D150 3.12838 -0.00064 -0.00001 0.00000 -0.00002 3.12836 D151 -3.13522 -0.00117 0.00001 0.00001 0.00002 -3.13520 D152 -0.00626 0.00024 -0.00001 0.00000 0.00000 -0.00626 D153 0.01318 -0.00002 0.00001 0.00000 0.00002 0.01320 D154 -3.12883 -0.00038 0.00001 0.00000 0.00002 -3.12881 D155 -0.92431 0.01006 -0.00082 0.00037 -0.00045 -0.92477 D156 1.23292 0.01005 -0.00083 0.00032 -0.00050 1.23241 D157 -2.96451 0.01005 -0.00082 0.00024 -0.00058 -2.96510 D158 3.02309 -0.01003 -0.00082 0.00037 -0.00045 3.02263 D159 -1.10287 -0.01004 -0.00083 0.00032 -0.00050 -1.10337 D160 0.98289 -0.01004 -0.00082 0.00024 -0.00058 0.98230 D161 -1.28732 0.00914 0.00080 0.00055 0.00135 -1.28597 D162 0.86417 0.00914 0.00079 0.00054 0.00133 0.86550 D163 2.91290 0.00914 0.00077 0.00055 0.00132 2.91422 D164 1.05077 -0.00912 0.00080 0.00055 0.00135 1.05212 D165 -3.08093 -0.00912 0.00079 0.00054 0.00133 -3.07960 D166 -1.03220 -0.00912 0.00077 0.00055 0.00132 -1.03088 D167 1.64400 0.00200 -0.00130 -0.00053 -0.00183 1.64217 D168 -2.55298 -0.02940 -0.00130 -0.00053 -0.00183 -2.55482 D169 -0.44133 0.02934 -0.00130 -0.00053 -0.00183 -0.44317 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.009331 0.001800 NO RMS Displacement 0.001036 0.001200 YES Predicted change in Energy=-4.910380D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.096874 5.539092 -2.597276 2 6 0 1.084163 5.529352 -2.181878 3 1 0 1.108845 5.263776 -1.127784 4 1 0 0.691245 6.545860 -2.297168 5 6 0 0.241108 4.593009 -3.045073 6 8 0 0.255890 4.695720 -4.278150 7 7 0 -0.429332 3.639730 -2.402998 8 1 0 -0.457859 3.648303 -1.386129 9 6 0 -1.277356 2.670615 -3.092276 10 1 0 -1.676823 3.150999 -3.993055 11 6 0 -0.463225 1.441946 -3.514390 12 1 0 -1.088569 0.718920 -4.050113 13 1 0 0.293775 1.781010 -4.229545 14 6 0 0.213776 0.759814 -2.339487 15 7 0 1.434274 1.163754 -1.990010 16 1 0 1.946836 1.906818 -2.448363 17 6 0 1.874824 0.487915 -0.896203 18 1 0 2.811880 0.625832 -0.380932 19 7 0 0.895459 -0.381172 -0.534967 20 6 0 -0.149761 -0.239707 -1.409519 21 1 0 -1.050807 -0.831716 -1.391804 22 6 0 -2.408286 2.260294 -2.156177 23 8 0 -2.467292 2.711365 -1.010895 24 7 0 -3.304032 1.410567 -2.643873 25 1 0 -3.186392 0.985752 -3.553810 26 6 0 -4.447375 0.961293 -1.860733 27 1 0 -4.308111 1.325402 -0.840725 28 1 0 -5.374803 1.409408 -2.244762 29 6 0 -4.564023 -0.556050 -1.904471 30 8 0 -3.905890 -1.216557 -2.706697 31 7 0 -5.419071 -1.084954 -1.035993 32 1 0 -6.035242 -0.504784 -0.471495 33 6 0 -5.756786 -2.507265 -0.971335 34 1 0 -5.442161 -2.975581 -1.907209 35 6 0 -5.141245 -3.197565 0.250031 36 1 0 -5.541059 -2.714252 1.147482 37 1 0 -5.468157 -4.244491 0.284426 38 6 0 -3.634047 -3.135863 0.250806 39 7 0 -2.945686 -4.181300 -0.207595 40 1 0 -3.349237 -5.049525 -0.537010 41 6 0 -1.612799 -3.923548 -0.175134 42 1 0 -0.831128 -4.600848 -0.480025 43 7 0 -1.451620 -2.673240 0.321871 44 6 0 -2.684302 -2.157142 0.594444 45 1 0 -2.833346 -1.169757 0.999301 46 6 0 -7.271705 -2.416544 -0.809907 47 8 0 -7.756289 -1.569313 -0.057039 48 7 0 -8.022722 -3.219295 -1.552536 49 1 0 -7.595294 -3.862483 -2.203694 50 6 0 -9.476360 -3.159564 -1.463137 51 1 0 -9.802422 -3.342280 -0.435889 52 1 0 -9.838241 -2.173020 -1.766846 53 1 0 -9.901430 -3.920042 -2.119958 54 1 0 -5.006768 2.666965 2.195182 55 6 0 -4.361941 3.462399 1.806611 56 1 0 -4.269047 3.369192 0.721570 57 1 0 -4.846305 4.412733 2.049043 58 6 0 -3.022799 3.407391 2.533345 59 8 0 -2.967162 3.564612 3.757927 60 7 0 -1.947868 3.196224 1.780839 61 1 0 -2.036380 3.115288 0.771242 62 6 0 -0.607676 3.137811 2.347829 63 1 0 -0.733031 3.342056 3.414279 64 6 0 0.012007 1.753653 2.144273 65 1 0 -0.025062 1.497632 1.083216 66 1 0 1.074008 1.756411 2.423355 67 6 0 -0.686969 0.678365 2.939402 68 7 0 -0.508939 -0.587914 2.575542 69 6 0 -1.251844 -1.420361 3.355711 70 1 0 -1.263634 -2.497680 3.331148 71 7 0 -1.921337 -0.653122 4.240962 72 1 0 -2.512025 -0.980408 4.994030 73 6 0 -1.593833 0.653885 4.017806 74 1 0 -2.049228 1.466299 4.566580 75 6 0 0.301022 4.168065 1.713077 76 8 0 0.529766 4.136310 0.493705 77 7 0 0.782034 5.103834 2.526168 78 1 0 0.520677 5.091624 3.501586 79 6 0 1.705932 6.126360 2.056168 80 1 0 1.209845 6.810153 1.360182 81 1 0 2.071509 6.692722 2.914189 82 1 0 2.552959 5.663753 1.542213 83 30 0 0.138576 -1.709439 0.924882 84 6 0 4.044373 -2.122062 0.365353 85 6 0 3.533123 -2.708701 -0.809211 86 6 0 4.334155 -2.728459 -1.946906 87 6 0 5.620368 -2.174007 -1.918983 88 6 0 6.198379 -1.569390 -0.778487 89 6 0 7.513805 -0.997066 -0.730734 90 6 0 7.962707 -0.426717 0.475318 91 6 0 7.162424 -0.401380 1.629576 92 6 0 5.874819 -0.965684 1.571887 93 6 0 5.369873 -1.552919 0.388726 94 7 0 8.391638 -1.018700 -1.983207 95 6 0 8.768405 -2.149114 -2.206004 96 6 0 7.892063 -0.184184 -2.895400 97 16 0 3.095305 -2.074583 1.790391 98 8 0 2.886687 -0.649504 2.192350 99 8 0 3.805533 -2.819822 2.876549 100 7 0 1.771879 -2.718711 1.526098 101 1 0 1.779062 -3.699369 1.787310 102 1 0 6.969721 -0.505154 -3.425048 103 1 0 7.679058 0.802925 -2.470096 104 1 0 8.630436 -0.013298 -3.700029 105 1 0 9.258026 -2.638556 -1.346830 106 1 0 8.032862 -2.922910 -2.569036 107 1 0 9.551294 -2.181491 -2.998377 108 1 0 5.273575 -0.951547 2.468714 109 1 0 7.529508 0.037980 2.550639 110 1 0 8.962538 0.000389 0.486660 111 1 0 6.186915 -2.237273 -2.835470 112 1 0 3.976295 -3.180122 -2.867428 113 1 0 2.540005 -3.139863 -0.802809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480249 0.0253553 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3364387387 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871638 A.U. after 7 cycles Convg = 0.3820D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000024495 -0.000013011 -0.000054570 2 6 -0.001440334 -0.001794568 -0.005736690 3 1 -0.000029318 -0.000003620 -0.000028535 4 1 -0.000018175 0.000017050 -0.000028344 5 6 -0.013199487 0.035768114 -0.026798776 6 8 0.002286831 -0.007196128 0.006979577 7 7 0.015697801 -0.029213886 0.017526513 8 1 0.000005833 0.000003222 -0.000005148 9 6 -0.010506732 0.007535932 0.003241137 10 1 0.000001418 -0.000000155 0.000001472 11 6 0.015975450 0.001189827 0.005690094 12 1 -0.000001376 0.000000804 0.000000245 13 1 -0.000001852 0.000001143 0.000001476 14 6 0.009770235 -0.045174404 -0.016047330 15 7 -0.000688209 0.036615416 0.027052856 16 1 -0.000003057 0.000001069 0.000000760 17 6 0.010239355 -0.034940705 0.005137993 18 1 -0.000012863 -0.000001197 0.000001260 19 7 -0.000118147 0.001636728 0.006170033 20 6 -0.021259339 0.031039637 -0.036332630 21 1 0.000019493 0.000006268 -0.000010157 22 6 -0.016248313 0.016902130 0.005464904 23 8 -0.001693752 -0.004546048 0.004354400 24 7 0.010096280 -0.025991708 -0.005441170 25 1 0.000008851 -0.000000343 0.000005848 26 6 -0.004492242 0.004307148 -0.003492674 27 1 0.000002194 -0.000000193 0.000000308 28 1 0.000002188 -0.000000268 -0.000000896 29 6 0.004004073 0.020492207 -0.014941778 30 8 0.004148583 0.002970810 -0.000234533 31 7 0.003870382 -0.007558121 0.018891013 32 1 0.000003935 0.000010346 0.000007041 33 6 -0.017475010 -0.001537685 -0.009587218 34 1 -0.000000466 0.000001641 0.000002768 35 6 -0.004629642 0.010259803 0.008004446 36 1 0.000000827 0.000000583 0.000000076 37 1 0.000000500 0.000000446 -0.000001376 38 6 -0.044788072 -0.012768246 0.004706274 39 7 0.037006871 0.027586610 -0.001036752 40 1 -0.000000191 0.000000376 -0.000002561 41 6 -0.027171642 0.000533440 0.004217459 42 1 -0.000000002 0.000000482 0.000009477 43 7 0.023313713 0.002064268 -0.002178608 44 6 0.022063672 -0.032993048 -0.009019837 45 1 -0.000000721 -0.000004395 -0.000005028 46 6 -0.007369004 -0.004790921 0.001623353 47 8 0.000715658 0.001038212 0.005878282 48 7 0.014068946 -0.011842972 -0.007137002 49 1 -0.000004561 0.000001344 -0.000009138 50 6 0.000836778 -0.003828999 -0.002126887 51 1 0.000001151 -0.000001914 0.000001117 52 1 0.000000208 0.000001228 0.000002568 53 1 0.000001692 -0.000001382 0.000003873 54 1 -0.000002862 0.000003444 0.000001307 55 6 0.000614507 0.002051496 0.000132661 56 1 -0.000003673 0.000001948 -0.000001503 57 1 -0.000002240 0.000001633 -0.000004522 58 6 -0.020027660 -0.024771431 0.012715074 59 8 0.002806185 -0.001193438 0.001479256 60 7 0.012699785 0.025356416 -0.012427736 61 1 0.000004847 -0.000000811 -0.000005097 62 6 0.003300539 -0.006108642 0.006903821 63 1 -0.000000427 0.000002168 -0.000000854 64 6 -0.001905284 -0.005306380 0.012172298 65 1 0.000000691 -0.000000748 0.000000982 66 1 0.000000472 0.000000588 0.000001186 67 6 -0.025263818 -0.020033614 0.011528052 68 7 0.076310799 -0.025695197 -0.003968004 69 6 -0.021733319 0.021536863 -0.006956391 70 1 0.000004157 0.000031073 0.000032856 71 7 0.003858682 0.002457950 0.001459804 72 1 -0.000000934 -0.000008800 -0.000009689 73 6 -0.017366275 0.018823796 -0.012791645 74 1 0.000000604 0.000006213 0.000003131 75 6 0.002208992 -0.010105434 -0.018380902 76 8 0.002123379 0.000052725 0.006997187 77 7 -0.008039788 0.010862945 0.007249970 78 1 0.000002001 0.000018282 0.000001619 79 6 -0.002672934 0.001681875 -0.000191927 80 1 -0.000011810 0.000013559 -0.000008119 81 1 0.000008396 -0.000014316 -0.000008221 82 1 -0.000005098 0.000007759 -0.000009605 83 30 -0.009004436 0.046688638 0.019446230 84 6 0.020403495 0.022019286 -0.042016949 85 6 -0.014646782 0.006050741 0.025870670 86 6 -0.001170000 0.025604887 -0.002340735 87 6 0.011115027 -0.014644084 -0.015741285 88 6 0.001671182 -0.006387757 -0.001438858 89 6 -0.008286983 0.009451247 0.003477640 90 6 0.013974458 0.007977293 -0.025318964 91 6 0.010940971 -0.028473603 -0.012316770 92 6 -0.010974330 0.026537418 0.013922990 93 6 -0.006487576 -0.003152895 0.011408080 94 7 -0.256205563 -0.061249811 0.110453512 95 6 0.298444907 0.044841230 0.003935412 96 6 -0.047670937 0.006252409 -0.095735892 97 16 -0.052604701 0.069724798 0.104346844 98 8 0.003281070 -0.000661794 -0.025000072 99 8 0.008757950 0.000463034 -0.020627346 100 7 0.028604995 -0.116444867 -0.042987354 101 1 0.000008013 -0.000023593 0.000016716 102 1 -0.000009412 0.000014076 0.000017324 103 1 0.000003775 0.000005268 -0.000000665 104 1 0.000003071 -0.000013177 0.000008545 105 1 -0.000010918 -0.000018780 -0.000024657 106 1 -0.000001119 0.000002905 -0.000008453 107 1 -0.000008888 -0.000014511 0.000016355 108 1 -0.000001717 -0.000003093 0.000002626 109 1 -0.000002275 0.000001880 0.000003533 110 1 -0.000000278 0.000002867 0.000000407 111 1 0.000001732 0.000001550 -0.000002070 112 1 0.000001469 -0.000001296 -0.000004104 113 1 -0.000000023 -0.000004559 0.000003318 ------------------------------------------------------------------- Cartesian Forces: Max 0.298444907 RMS 0.028083933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298509231 RMS 0.022109294 Search for a local minimum. Step number 47 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 Trust test= 1.25D+00 RLast= 1.81D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00033 0.00043 0.00178 0.00443 Eigenvalues --- 0.00627 0.00903 0.01281 0.01579 0.01652 Eigenvalues --- 0.01678 0.01781 0.01813 0.01826 0.01842 Eigenvalues --- 0.01946 0.01963 0.01988 0.02003 0.02013 Eigenvalues --- 0.02073 0.02089 0.02109 0.02110 0.02147 Eigenvalues --- 0.02258 0.02299 0.02413 0.02427 0.02706 Eigenvalues --- 0.02787 0.03103 0.04190 0.04660 0.04847 Eigenvalues --- 0.05714 0.05721 0.05857 0.05885 0.05953 Eigenvalues --- 0.06213 0.06623 0.06835 0.07063 0.07323 Eigenvalues --- 0.07481 0.07499 0.07547 0.07567 0.07610 Eigenvalues --- 0.07617 0.08171 0.08317 0.08945 0.09290 Eigenvalues --- 0.09342 0.09473 0.09608 0.09675 0.09716 Eigenvalues --- 0.09731 0.09801 0.10197 0.15300 0.15517 Eigenvalues --- 0.15529 0.15702 0.15759 0.15784 0.15822 Eigenvalues --- 0.15867 0.15897 0.15927 0.15943 0.15958 Eigenvalues --- 0.15967 0.15972 0.15982 0.15984 0.15993 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16003 0.16007 0.16012 0.16029 0.16047 Eigenvalues --- 0.16082 0.16109 0.16269 0.16867 0.16992 Eigenvalues --- 0.17823 0.18529 0.26854 0.34614 0.34615 Eigenvalues --- 0.34689 0.34706 0.34732 0.34766 0.34771 Eigenvalues --- 0.34787 0.34791 0.34796 0.34797 0.34804 Eigenvalues --- 0.34809 0.34838 0.34843 0.34851 0.34867 Eigenvalues --- 0.35004 0.35038 0.35058 0.35123 0.35479 Eigenvalues --- 0.35714 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36388 0.38256 0.40223 0.41224 0.45791 Eigenvalues --- 0.45833 0.45895 0.45950 0.45961 0.45969 Eigenvalues --- 0.46014 0.46437 0.52777 0.53114 0.53354 Eigenvalues --- 0.53370 0.53375 0.53403 0.53407 0.53435 Eigenvalues --- 0.53438 0.53440 0.543951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.09320272D-07. Quartic linear search produced a step of 0.39992. Iteration 1 RMS(Cart)= 0.00050278 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00058 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00107 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00565 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01743 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03342 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02653 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00397 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00590 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00747 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01650 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02745 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01321 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01048 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00726 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01095 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00573 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01572 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00429 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02964 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02856 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01369 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00858 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00689 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00135 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01324 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01550 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00298 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00066 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00213 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00679 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02600 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00495 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00549 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00295 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02039 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00402 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00204 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00147 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00355 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01049 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01611 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01591 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00089 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00636 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00919 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01086 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00907 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03781 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01359 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00373 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03001 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02983 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00044 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01961 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00441 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00328 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02077 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00435 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01644 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03273 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00901 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00549 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00075 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00086 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00100 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00618 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01075 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01188 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00870 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00260 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00443 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 -0.00151 0.00000 0.00000 0.00000 22.02287 X55 -24.14125 -0.00016 0.00000 0.00000 0.00000 -24.14125 Y55 -9.01399 0.00239 0.00000 0.00000 0.00000 -9.01399 Z55 27.31221 -0.00013 0.00000 0.00000 0.00000 27.31221 X58 -23.79732 -0.01723 0.00000 0.00000 0.00000 -23.79732 Y58 -6.79923 -0.02638 0.00000 0.00000 0.00000 -6.79923 Z58 29.12257 0.01277 0.00000 0.00000 0.00000 29.12257 X59 -24.59857 0.00069 0.00000 0.00000 0.00000 -24.59857 Y59 -6.92396 -0.00029 0.00000 0.00000 0.00000 -6.92396 Z59 31.31276 0.00076 0.00000 0.00000 0.00000 31.31276 X60 -22.62947 0.01069 0.00000 0.00000 0.00000 -22.62947 Y60 -4.77345 0.02289 0.00000 0.00000 0.00000 -4.77345 Z60 28.20605 -0.00411 0.00000 0.00000 0.00000 28.20605 X62 -22.20806 0.00409 0.00000 0.00000 0.00000 -22.20806 Y62 -2.51900 -0.00325 0.00000 0.00000 0.00000 -2.51900 Z62 29.72728 -0.00133 0.00000 0.00000 0.00000 29.72728 X64 -19.38103 -0.00235 0.00000 0.00000 0.00000 -19.38103 Y64 -2.02768 -0.00745 0.00000 0.00000 0.00000 -2.02768 Z64 30.08444 0.01151 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02441 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01498 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01384 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07222 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02312 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00292 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01367 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01267 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01034 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00031 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00738 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00346 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01751 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01717 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01350 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00637 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00488 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01141 0.00000 0.00000 0.00000 28.50841 X76 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-2.03387 D89 0.06448 0.00124 0.00107 -0.00195 -0.00088 0.06360 D90 -1.06422 0.00086 0.00023 0.00008 0.00031 -1.06391 D91 2.08681 -0.00085 0.00023 0.00008 0.00031 2.08712 D92 3.08048 0.00085 0.00021 0.00006 0.00027 3.08075 D93 -0.05168 -0.00086 0.00021 0.00006 0.00027 -0.05141 D94 0.95905 0.00086 0.00022 0.00009 0.00032 0.95936 D95 -2.17312 -0.00085 0.00022 0.00009 0.00032 -2.17280 D96 0.04007 -0.00024 -0.00008 -0.00002 -0.00010 0.03996 D97 -3.09183 -0.00222 -0.00008 -0.00002 -0.00010 -3.09194 D98 -0.04345 -0.00266 -0.00001 -0.00001 -0.00001 -0.04347 D99 3.04611 -0.00034 0.00007 0.00002 0.00009 3.04620 D100 -1.15485 -0.00064 0.00008 0.00002 0.00010 -1.15475 D101 0.95393 -0.00229 0.00008 0.00002 0.00010 0.95403 D102 0.94480 -0.00520 -0.00001 0.00000 -0.00001 0.94479 D103 2.98165 -0.00445 0.00000 0.00000 0.00000 2.98165 D104 2.97684 -0.00090 -0.00001 0.00000 -0.00001 2.97683 D105 -1.26950 -0.00016 0.00000 0.00000 0.00001 -1.26949 D106 0.85535 -0.00004 0.00000 0.00000 0.00000 0.85536 D107 -1.19208 0.00213 -0.00001 0.00000 -0.00001 -1.19209 D108 0.84477 0.00288 0.00000 0.00000 0.00000 0.84477 D109 -3.09663 -0.00077 0.00000 0.00001 0.00001 -3.09661 D110 0.00778 0.00475 0.00000 0.00001 0.00001 0.00779 D111 0.69322 -0.00116 0.00001 0.00000 0.00000 0.69322 D112 -2.38864 -0.00163 0.00001 0.00000 0.00000 -2.38863 D113 -1.32091 -0.00203 0.00000 0.00000 0.00000 -1.32090 D114 1.88042 -0.00250 0.00000 0.00000 0.00000 1.88042 D115 0.01631 0.00056 -0.00001 -0.00005 -0.00006 0.01625 D116 -3.07046 0.00047 -0.00001 -0.00005 -0.00006 -3.07052 D117 -3.07306 0.00198 0.00078 0.00038 0.00117 -3.07189 D118 0.31048 -0.00323 0.00078 0.00038 0.00117 0.31164 D119 2.38048 0.00896 -0.00005 0.00008 0.00003 2.38051 D120 -1.11725 0.01903 -0.00005 0.00008 0.00003 -1.11722 D121 -3.06834 -0.00012 -0.00046 0.00008 -0.00038 -3.06873 D122 0.00680 -0.00047 -0.00123 -0.00030 -0.00153 0.00527 D123 3.07121 0.00019 -0.00077 -0.00037 -0.00114 3.07006 D124 3.07827 0.00021 0.00001 0.00004 0.00005 3.07833 D125 3.07171 -0.00169 0.00045 -0.00007 0.00038 3.07208 D126 -0.13896 0.00087 0.00046 -0.00003 0.00043 -0.13853 D127 -0.00966 -0.00226 0.00039 0.00041 0.00080 -0.00886 D128 3.09345 0.00367 0.00039 0.00041 0.00080 3.09424 D129 1.18259 -0.00044 0.00053 0.00064 0.00117 1.18376 D130 -3.00526 -0.00045 0.00054 0.00056 0.00110 -3.00416 D131 -0.91390 -0.00045 0.00058 0.00054 0.00112 -0.91278 D132 -1.98873 0.00046 0.00015 0.00023 0.00037 -1.98836 D133 0.10660 0.00045 0.00016 0.00015 0.00030 0.10690 D134 2.19796 0.00045 0.00020 0.00013 0.00032 2.19829 D135 3.13007 -0.00062 -0.00001 -0.00003 -0.00004 3.13003 D136 -0.01204 0.00104 -0.00001 -0.00003 -0.00004 -0.01208 D137 3.13211 0.00061 0.00001 0.00000 0.00001 3.13212 D138 -3.13017 0.00047 0.00001 0.00004 0.00004 -3.13012 D139 0.00299 0.00000 0.00001 0.00004 0.00005 0.00304 D140 3.12886 0.00212 0.00000 -0.00001 -0.00002 3.12884 D141 -3.13251 -0.00195 -0.00001 0.00000 -0.00001 -3.13252 D142 -0.00443 0.00257 -0.00001 -0.00002 -0.00003 -0.00446 D143 0.01338 0.00565 0.00001 0.00001 0.00002 0.01340 D144 -3.12772 -0.00109 0.00001 0.00001 0.00002 -3.12770 D145 3.14156 0.00204 0.00001 0.00000 0.00001 3.14156 D146 -0.00091 -0.02602 0.00001 0.00000 0.00001 -0.00090 D147 3.13544 0.01118 -0.00001 0.00000 0.00000 3.13543 D148 -3.14111 -0.01120 -0.00001 0.00000 -0.00001 -3.14112 D149 -0.00652 -0.01208 -0.00002 0.00001 -0.00001 -0.00653 D150 3.12836 -0.00064 -0.00001 0.00001 0.00000 3.12836 D151 -3.13520 -0.00117 0.00001 0.00000 0.00000 -3.13520 D152 -0.00626 0.00024 0.00000 0.00001 0.00001 -0.00626 D153 0.01320 -0.00002 0.00001 -0.00001 0.00000 0.01320 D154 -3.12881 -0.00038 0.00001 -0.00001 0.00000 -3.12881 D155 -0.92477 0.01006 -0.00018 0.00071 0.00053 -0.92423 D156 1.23241 0.01005 -0.00020 0.00070 0.00050 1.23291 D157 -2.96510 0.01005 -0.00023 0.00067 0.00044 -2.96466 D158 3.02263 -0.01003 -0.00018 0.00071 0.00053 3.02317 D159 -1.10337 -0.01004 -0.00020 0.00070 0.00050 -1.10287 D160 0.98230 -0.01004 -0.00023 0.00067 0.00044 0.98274 D161 -1.28597 0.00914 0.00054 -0.00027 0.00027 -1.28570 D162 0.86550 0.00913 0.00053 -0.00026 0.00027 0.86577 D163 2.91422 0.00913 0.00053 -0.00025 0.00028 2.91450 D164 1.05212 -0.00912 0.00054 -0.00027 0.00027 1.05239 D165 -3.07960 -0.00912 0.00053 -0.00026 0.00027 -3.07933 D166 -1.03088 -0.00912 0.00053 -0.00025 0.00028 -1.03060 D167 1.64217 0.00201 -0.00073 0.00109 0.00036 1.64253 D168 -2.55482 -0.02940 -0.00073 0.00109 0.00036 -2.55445 D169 -0.44317 0.02936 -0.00073 0.00109 0.00036 -0.44281 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005081 0.001800 NO RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-1.783614D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.095936 5.541556 -2.599378 2 6 0 1.084161 5.529357 -2.181867 3 1 0 1.110966 5.262534 -1.128167 4 1 0 0.689368 6.545447 -2.294954 5 6 0 0.241105 4.593016 -3.045064 6 8 0 0.255886 4.695731 -4.278140 7 7 0 -0.429334 3.639736 -2.402990 8 1 0 -0.457768 3.648231 -1.386120 9 6 0 -1.277359 2.670623 -3.092270 10 1 0 -1.676848 3.150995 -3.993041 11 6 0 -0.463229 1.441955 -3.514388 12 1 0 -1.088553 0.718940 -4.050146 13 1 0 0.293785 1.781047 -4.229515 14 6 0 0.213773 0.759820 -2.339487 15 7 0 1.434271 1.163759 -1.990010 16 1 0 1.946772 1.906926 -2.448268 17 6 0 1.874822 0.487917 -0.896204 18 1 0 2.811780 0.626026 -0.380808 19 7 0 0.895457 -0.381170 -0.534970 20 6 0 -0.149764 -0.239703 -1.409521 21 1 0 -1.050628 -0.832000 -1.392067 22 6 0 -2.408288 2.260300 -2.156171 23 8 0 -2.467293 2.711368 -1.010888 24 7 0 -3.304036 1.410574 -2.643869 25 1 0 -3.186149 0.985338 -3.553581 26 6 0 -4.447377 0.961298 -1.860730 27 1 0 -4.308129 1.325375 -0.840708 28 1 0 -5.374801 1.409407 -2.244772 29 6 0 -4.564026 -0.556045 -1.904472 30 8 0 -3.905894 -1.216550 -2.706700 31 7 0 -5.419073 -1.084950 -1.035994 32 1 0 -6.035154 -0.504752 -0.471435 33 6 0 -5.756788 -2.507262 -0.971340 34 1 0 -5.442165 -2.975575 -1.907214 35 6 0 -5.141247 -3.197565 0.250025 36 1 0 -5.541058 -2.714259 1.147478 37 1 0 -5.468154 -4.244493 0.284398 38 6 0 -3.634049 -3.135864 0.250799 39 7 0 -2.945688 -4.181299 -0.207606 40 1 0 -3.349244 -5.049512 -0.537046 41 6 0 -1.612801 -3.923547 -0.175145 42 1 0 -0.831115 -4.600892 -0.479897 43 7 0 -1.451622 -2.673241 0.321863 44 6 0 -2.684303 -2.157144 0.594439 45 1 0 -2.833388 -1.169737 0.999225 46 6 0 -7.271707 -2.416541 -0.809910 47 8 0 -7.756291 -1.569312 -0.057040 48 7 0 -8.022725 -3.219290 -1.552541 49 1 0 -7.595298 -3.862433 -2.203743 50 6 0 -9.476362 -3.159559 -1.463141 51 1 0 -9.802534 -3.343241 -0.436090 52 1 0 -9.838143 -2.172693 -1.765907 53 1 0 -9.901443 -3.919390 -2.120700 54 1 0 -5.006876 2.667164 2.195413 55 6 0 -4.361941 3.462395 1.806621 56 1 0 -4.269066 3.368922 0.721601 57 1 0 -4.846158 4.412871 2.048797 58 6 0 -3.022798 3.407385 2.533354 59 8 0 -2.967161 3.564603 3.757936 60 7 0 -1.947868 3.196220 1.780847 61 1 0 -2.036394 3.115195 0.771255 62 6 0 -0.607676 3.137805 2.347836 63 1 0 -0.733032 3.342062 3.414282 64 6 0 0.012008 1.753648 2.144275 65 1 0 -0.025071 1.497619 1.083220 66 1 0 1.074007 1.756398 2.423357 67 6 0 -0.686968 0.678358 2.939402 68 7 0 -0.508939 -0.587920 2.575539 69 6 0 -1.251843 -1.420370 3.355706 70 1 0 -1.262836 -2.497716 3.331751 71 7 0 -1.921336 -0.653133 4.240959 72 1 0 -2.512274 -0.980390 4.993842 73 6 0 -1.593832 0.653875 4.017807 74 1 0 -2.049179 1.466297 4.566604 75 6 0 0.301022 4.168061 1.713086 76 8 0 0.529765 4.136308 0.493713 77 7 0 0.782035 5.103828 2.526179 78 1 0 0.521263 5.091251 3.501741 79 6 0 1.705932 6.126355 2.056181 80 1 0 1.209642 6.810931 1.361085 81 1 0 2.072289 6.691900 2.914380 82 1 0 2.552440 5.663912 1.541211 83 30 0 0.138575 -1.709441 0.924876 84 6 0 4.044371 -2.122064 0.365343 85 6 0 3.533121 -2.708699 -0.809222 86 6 0 4.334151 -2.728455 -1.946918 87 6 0 5.620365 -2.174003 -1.918994 88 6 0 6.198377 -1.569389 -0.778497 89 6 0 7.513802 -0.997065 -0.730743 90 6 0 7.962706 -0.426720 0.475310 91 6 0 7.162424 -0.401386 1.629568 92 6 0 5.874818 -0.965689 1.571879 93 6 0 5.369871 -1.552920 0.388717 94 7 0 8.391635 -1.018696 -1.983217 95 6 0 8.768401 -2.149110 -2.206017 96 6 0 7.892060 -0.184177 -2.895408 97 16 0 3.095304 -2.074589 1.790381 98 8 0 2.886687 -0.649510 2.192345 99 8 0 3.805533 -2.819830 2.876538 100 7 0 1.771878 -2.718715 1.526088 101 1 0 1.778968 -3.699328 1.787626 102 1 0 6.969582 -0.505043 -3.424850 103 1 0 7.679309 0.803006 -2.470164 104 1 0 8.630333 -0.013530 -3.700164 105 1 0 9.257529 -2.638718 -1.346709 106 1 0 8.032902 -2.922806 -2.569533 107 1 0 9.551611 -2.181464 -2.998071 108 1 0 5.273570 -0.951552 2.468708 109 1 0 7.529515 0.037972 2.550635 110 1 0 8.962537 0.000393 0.486644 111 1 0 6.186917 -2.237284 -2.835478 112 1 0 3.976289 -3.180110 -2.867448 113 1 0 2.540003 -3.139878 -0.802732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480249 0.0253553 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3335056960 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871659 A.U. after 6 cycles Convg = 0.5750D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009037 -0.000000194 -0.000022267 2 6 -0.001504373 -0.001799513 -0.005814633 3 1 -0.000006042 -0.000000858 -0.000011621 4 1 -0.000005067 0.000008150 -0.000014029 5 6 -0.013176604 0.035772845 -0.026777249 6 8 0.002279344 -0.007200189 0.006980196 7 7 0.015702080 -0.029215263 0.017520549 8 1 0.000000831 0.000002334 -0.000001964 9 6 -0.010508114 0.007529299 0.003244132 10 1 0.000000641 0.000001307 0.000000498 11 6 0.015973322 0.001196247 0.005690004 12 1 -0.000000470 0.000000267 -0.000000043 13 1 -0.000000173 0.000000442 0.000000259 14 6 0.009771899 -0.045173304 -0.016048303 15 7 -0.000698174 0.036612713 0.027053411 16 1 -0.000000074 0.000000831 0.000000203 17 6 0.010224970 -0.034944319 0.005141979 18 1 -0.000004545 -0.000000425 0.000001104 19 7 -0.000112595 0.001640192 0.006170358 20 6 -0.021240184 0.031043451 -0.036341217 21 1 0.000006172 0.000001975 -0.000002725 22 6 -0.016240630 0.016904763 0.005471293 23 8 -0.001699909 -0.004548378 0.004349505 24 7 0.010104870 -0.025995184 -0.005439504 25 1 0.000001434 -0.000000919 0.000000766 26 6 -0.004489887 0.004306865 -0.003488192 27 1 -0.000000122 0.000000348 -0.000000729 28 1 0.000001284 -0.000000700 -0.000000372 29 6 0.004001475 0.020490288 -0.014938351 30 8 0.004150790 0.002973319 -0.000238314 31 7 0.003871434 -0.007548688 0.018886873 32 1 0.000005458 0.000003465 0.000006987 33 6 -0.017479117 -0.001539410 -0.009585448 34 1 -0.000000398 0.000002455 0.000002021 35 6 -0.004628133 0.010261214 0.008001460 36 1 0.000000829 -0.000000335 0.000000625 37 1 0.000000131 -0.000000340 0.000000032 38 6 -0.044787756 -0.012766314 0.004705190 39 7 0.037008372 0.027585897 -0.001036012 40 1 0.000000265 0.000000516 -0.000000928 41 6 -0.027171351 0.000533295 0.004223200 42 1 0.000000063 0.000000301 0.000004546 43 7 0.023310771 0.002063582 -0.002178505 44 6 0.022064141 -0.032995370 -0.009024380 45 1 -0.000000321 -0.000001082 -0.000001793 46 6 -0.007371509 -0.004790941 0.001624841 47 8 0.000717746 0.001037835 0.005879795 48 7 0.014066410 -0.011842656 -0.007140656 49 1 -0.000002972 0.000000473 -0.000007343 50 6 0.000835819 -0.003831078 -0.002120745 51 1 0.000001410 0.000000538 0.000000335 52 1 0.000002126 0.000002444 0.000000380 53 1 0.000001577 -0.000002093 0.000001025 54 1 -0.000002073 0.000002152 0.000000817 55 6 0.000611176 0.002055069 0.000130564 56 1 -0.000002523 0.000001038 -0.000000848 57 1 -0.000001793 0.000000798 -0.000003118 58 6 -0.020025230 -0.024773085 0.012717888 59 8 0.002804952 -0.001192959 0.001478021 60 7 0.012702334 0.025357098 -0.012429100 61 1 0.000001033 0.000000828 -0.000003366 62 6 0.003302503 -0.006106405 0.006902690 63 1 -0.000000452 0.000001070 -0.000000170 64 6 -0.001905304 -0.005309985 0.012172038 65 1 -0.000000019 0.000000055 0.000000964 66 1 0.000000564 0.000001124 0.000000879 67 6 -0.025258701 -0.020036834 0.011519858 68 7 0.076300456 -0.025677573 -0.003957601 69 6 -0.021721852 0.021549903 -0.006937443 70 1 0.000000746 0.000008528 0.000010117 71 7 0.003851258 0.002459804 0.001459811 72 1 0.000001519 -0.000000985 -0.000000465 73 6 -0.017363951 0.018817422 -0.012794711 74 1 0.000000053 -0.000000082 -0.000001477 75 6 0.002217111 -0.010102846 -0.018379658 76 8 0.002115310 0.000047509 0.006991815 77 7 -0.008029344 0.010882970 0.007230077 78 1 -0.000004781 0.000004213 0.000000093 79 6 -0.002680188 0.001688546 -0.000197072 80 1 -0.000003797 0.000001082 -0.000001553 81 1 -0.000003351 0.000001709 -0.000002137 82 1 0.000000390 -0.000003364 0.000001012 83 30 -0.009004508 0.046686204 0.019445557 84 6 0.020402794 0.022021214 -0.042018094 85 6 -0.014648074 0.006045227 0.025878536 86 6 -0.001168501 0.025600296 -0.002344113 87 6 0.011116070 -0.014644637 -0.015740705 88 6 0.001670816 -0.006388015 -0.001438615 89 6 -0.008289405 0.009448072 0.003474645 90 6 0.013973308 0.007979446 -0.025320111 91 6 0.010940118 -0.028471950 -0.012313939 92 6 -0.010975541 0.026535568 0.013924793 93 6 -0.006489243 -0.003153560 0.011408803 94 7 -0.256202854 -0.061250605 0.110461153 95 6 0.298450049 0.044810487 0.003906962 96 6 -0.047665444 0.006256891 -0.095726344 97 16 -0.052603705 0.069727055 0.104344274 98 8 0.003278127 -0.000657889 -0.024999700 99 8 0.008757685 0.000460871 -0.020624995 100 7 0.028635015 -0.116459028 -0.042969633 101 1 -0.000019055 -0.000010928 -0.000000551 102 1 -0.000007860 0.000010147 0.000012025 103 1 -0.000001683 0.000004549 -0.000001072 104 1 0.000001252 -0.000009002 0.000005176 105 1 -0.000004084 -0.000009095 -0.000011658 106 1 -0.000015582 0.000019838 0.000001784 107 1 -0.000005968 -0.000010139 0.000015533 108 1 -0.000000704 -0.000000710 0.000000648 109 1 -0.000000980 0.000000546 0.000001125 110 1 -0.000000090 0.000000913 0.000000842 111 1 0.000001247 0.000001039 -0.000001168 112 1 0.000000579 -0.000000469 -0.000001384 113 1 0.000002072 0.000000767 -0.000003942 ------------------------------------------------------------------- Cartesian Forces: Max 0.298450049 RMS 0.028083790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298509499 RMS 0.022109196 Search for a local minimum. Step number 48 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 Trust test= 1.22D+00 RLast= 8.58D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00033 0.00042 0.00176 0.00433 Eigenvalues --- 0.00655 0.00882 0.01156 0.01573 0.01639 Eigenvalues --- 0.01676 0.01780 0.01799 0.01825 0.01830 Eigenvalues --- 0.01905 0.01946 0.01988 0.02003 0.02013 Eigenvalues --- 0.02077 0.02089 0.02109 0.02122 0.02147 Eigenvalues --- 0.02251 0.02268 0.02408 0.02426 0.02628 Eigenvalues --- 0.02779 0.03217 0.04191 0.04660 0.04845 Eigenvalues --- 0.05714 0.05721 0.05856 0.05884 0.05953 Eigenvalues --- 0.06213 0.06625 0.06861 0.07061 0.07380 Eigenvalues --- 0.07483 0.07499 0.07545 0.07569 0.07607 Eigenvalues --- 0.07616 0.08171 0.08321 0.08853 0.09141 Eigenvalues --- 0.09291 0.09343 0.09482 0.09624 0.09710 Eigenvalues --- 0.09719 0.09756 0.10185 0.15294 0.15517 Eigenvalues --- 0.15538 0.15703 0.15756 0.15780 0.15820 Eigenvalues --- 0.15862 0.15898 0.15924 0.15931 0.15953 Eigenvalues --- 0.15966 0.15971 0.15977 0.15982 0.15992 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16006 0.16015 0.16022 0.16030 Eigenvalues --- 0.16069 0.16094 0.16292 0.16882 0.16992 Eigenvalues --- 0.17646 0.18561 0.26849 0.34614 0.34621 Eigenvalues --- 0.34692 0.34692 0.34740 0.34745 0.34771 Eigenvalues --- 0.34786 0.34787 0.34796 0.34799 0.34804 Eigenvalues --- 0.34809 0.34837 0.34843 0.34851 0.34867 Eigenvalues --- 0.35003 0.35039 0.35057 0.35126 0.35312 Eigenvalues --- 0.35711 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36387 0.38226 0.40228 0.41286 0.45780 Eigenvalues --- 0.45829 0.45895 0.45949 0.45964 0.45969 Eigenvalues --- 0.46015 0.46437 0.52940 0.53105 0.53356 Eigenvalues --- 0.53370 0.53377 0.53404 0.53417 0.53436 Eigenvalues --- 0.53438 0.53474 0.544811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.89909521D-08. Quartic linear search produced a step of 0.38465. Iteration 1 RMS(Cart)= 0.00086381 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00058 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00108 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00564 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01743 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03342 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02654 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00396 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00590 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00747 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01651 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02745 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01321 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01048 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00726 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01095 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00573 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01572 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00429 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02964 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02856 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01369 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00858 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00336 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00135 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01324 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01550 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00299 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00067 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00213 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00679 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02601 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00495 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00549 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00294 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02038 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00402 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00205 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 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0.00328 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02076 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00435 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01644 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00901 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00549 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00075 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00086 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00100 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00618 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01076 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01188 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00870 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00260 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00443 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 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0.01151 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02441 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01497 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01384 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07221 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02311 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00292 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01366 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01266 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01034 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00031 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00738 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00345 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01751 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01716 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01350 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00638 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00488 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 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0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02435 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00340 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01134 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01508 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01503 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00145 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00631 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00352 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02666 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00774 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00872 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01534 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00437 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02657 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00869 0.00000 0.00000 0.00000 32.43904 X92 -11.77866 -0.00677 0.00000 0.00000 0.00000 -11.77866 Y92 7.37938 0.02667 0.00000 0.00000 0.00000 7.37938 Z92 32.09322 0.01500 0.00000 0.00000 0.00000 32.09322 X93 -10.41806 -0.00595 0.00000 0.00000 0.00000 -10.41806 Y93 6.47042 -0.00255 0.00000 0.00000 0.00000 6.47042 Z93 29.98051 0.01149 0.00000 0.00000 0.00000 29.98051 X94 -9.03667 -0.23960 0.00000 0.00000 0.00000 -9.03667 Y94 12.78211 -0.05628 0.00000 0.00000 0.00000 12.78211 Z94 26.52042 0.12181 0.00000 0.00000 0.00000 26.52042 X95 -6.75766 0.29851 0.00000 0.00000 0.00000 -6.75766 Y95 12.96352 0.04659 0.00000 0.00000 0.00000 12.96352 Z95 26.66404 0.00031 0.00000 0.00000 0.00000 26.66404 X96 -10.33491 -0.04974 0.00000 0.00000 0.00000 -10.33491 Y96 12.51377 0.00194 0.00000 0.00000 0.00000 12.51377 Z96 24.37747 -0.09392 0.00000 0.00000 0.00000 24.37747 X97 -11.07380 -0.05098 0.00000 0.00000 0.00000 -11.07380 Y97 1.75556 0.07768 0.00000 0.00000 0.00000 1.75556 Z97 31.93070 0.07613 0.00000 0.00000 0.00000 31.93070 X98 -13.88760 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0.00001 0.00002 0.01341 D144 -3.12770 -0.00109 0.00001 0.00001 0.00002 -3.12769 D145 3.14156 0.00204 0.00000 0.00000 0.00000 3.14156 D146 -0.00090 -0.02602 0.00000 0.00000 0.00000 -0.00090 D147 3.13543 0.01118 0.00000 0.00000 0.00000 3.13544 D148 -3.14112 -0.01120 0.00000 0.00000 0.00000 -3.14112 D149 -0.00653 -0.01208 0.00000 0.00001 0.00000 -0.00653 D150 3.12836 -0.00064 0.00000 0.00001 0.00001 3.12837 D151 -3.13520 -0.00117 0.00000 0.00000 0.00000 -3.13520 D152 -0.00626 0.00024 0.00000 0.00000 0.00001 -0.00625 D153 0.01320 -0.00002 0.00000 -0.00001 -0.00001 0.01319 D154 -3.12881 -0.00038 0.00000 -0.00001 -0.00001 -3.12882 D155 -0.92423 0.01005 0.00021 0.00034 0.00055 -0.92369 D156 1.23291 0.01005 0.00019 0.00033 0.00052 1.23344 D157 -2.96466 0.01005 0.00017 0.00032 0.00049 -2.96417 D158 3.02317 -0.01004 0.00021 0.00034 0.00055 3.02371 D159 -1.10287 -0.01004 0.00019 0.00033 0.00052 -1.10235 D160 0.98274 -0.01004 0.00017 0.00032 0.00049 0.98324 D161 -1.28570 0.00913 0.00010 0.00001 0.00011 -1.28559 D162 0.86577 0.00913 0.00010 0.00001 0.00011 0.86588 D163 2.91450 0.00913 0.00011 0.00001 0.00011 2.91461 D164 1.05239 -0.00912 0.00010 0.00001 0.00011 1.05250 D165 -3.07933 -0.00912 0.00010 0.00001 0.00011 -3.07922 D166 -1.03060 -0.00912 0.00011 0.00001 0.00011 -1.03049 D167 1.64253 0.00201 0.00014 0.00034 0.00048 1.64301 D168 -2.55445 -0.02940 0.00014 0.00034 0.00048 -2.55397 D169 -0.44281 0.02935 0.00014 0.00034 0.00048 -0.44232 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006861 0.001800 NO RMS Displacement 0.000864 0.001200 YES Predicted change in Energy=-5.618609D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.094681 5.545033 -2.602196 2 6 0 1.084157 5.529360 -2.181859 3 1 0 1.114132 5.260307 -1.128820 4 1 0 0.686630 6.544816 -2.291438 5 6 0 0.241101 4.593021 -3.045057 6 8 0 0.255881 4.695738 -4.278133 7 7 0 -0.429338 3.639740 -2.402985 8 1 0 -0.457695 3.648191 -1.386111 9 6 0 -1.277363 2.670627 -3.092265 10 1 0 -1.676860 3.150990 -3.993035 11 6 0 -0.463232 1.441960 -3.514386 12 1 0 -1.088550 0.718954 -4.050160 13 1 0 0.293790 1.781067 -4.229498 14 6 0 0.213771 0.759823 -2.339488 15 7 0 1.434269 1.163763 -1.990011 16 1 0 1.946750 1.906969 -2.448232 17 6 0 1.874821 0.487918 -0.896207 18 1 0 2.811711 0.626161 -0.380719 19 7 0 0.895457 -0.381170 -0.534974 20 6 0 -0.149765 -0.239702 -1.409523 21 1 0 -1.050515 -0.832180 -1.392234 22 6 0 -2.408291 2.260302 -2.156167 23 8 0 -2.467295 2.711368 -1.010882 24 7 0 -3.304038 1.410577 -2.643865 25 1 0 -3.186087 0.985220 -3.553514 26 6 0 -4.447379 0.961299 -1.860726 27 1 0 -4.308141 1.325374 -0.840703 28 1 0 -5.374804 1.409391 -2.244784 29 6 0 -4.564027 -0.556044 -1.904470 30 8 0 -3.905895 -1.216547 -2.706700 31 7 0 -5.419073 -1.084951 -1.035993 32 1 0 -6.035054 -0.504762 -0.471325 33 6 0 -5.756788 -2.507263 -0.971341 34 1 0 -5.442152 -2.975574 -1.907210 35 6 0 -5.141245 -3.197569 0.250021 36 1 0 -5.541055 -2.714275 1.147481 37 1 0 -5.468149 -4.244498 0.284377 38 6 0 -3.634047 -3.135867 0.250794 39 7 0 -2.945686 -4.181301 -0.207613 40 1 0 -3.349242 -5.049509 -0.537066 41 6 0 -1.612799 -3.923548 -0.175152 42 1 0 -0.831098 -4.600930 -0.479784 43 7 0 -1.451620 -2.673243 0.321857 44 6 0 -2.684302 -2.157147 0.594435 45 1 0 -2.833414 -1.169723 0.999168 46 6 0 -7.271706 -2.416544 -0.809910 47 8 0 -7.756290 -1.569316 -0.057038 48 7 0 -8.022725 -3.219291 -1.552542 49 1 0 -7.595319 -3.862217 -2.203974 50 6 0 -9.476362 -3.159561 -1.463140 51 1 0 -9.802446 -3.342672 -0.435963 52 1 0 -9.838205 -2.172884 -1.766450 53 1 0 -9.901452 -3.919803 -2.120221 54 1 0 -5.006928 2.667259 2.195531 55 6 0 -4.361941 3.462389 1.806629 56 1 0 -4.269071 3.368790 0.721619 57 1 0 -4.846082 4.412941 2.048671 58 6 0 -3.022797 3.407378 2.533361 59 8 0 -2.967159 3.564594 3.757943 60 7 0 -1.947867 3.196215 1.780853 61 1 0 -2.036389 3.115181 0.771258 62 6 0 -0.607675 3.137800 2.347840 63 1 0 -0.733027 3.342070 3.414285 64 6 0 0.012009 1.753643 2.144277 65 1 0 -0.025074 1.497613 1.083223 66 1 0 1.074010 1.756386 2.423359 67 6 0 -0.686966 0.678351 2.939402 68 7 0 -0.508937 -0.587926 2.575537 69 6 0 -1.251840 -1.420377 3.355703 70 1 0 -1.262517 -2.497735 3.331991 71 7 0 -1.921332 -0.653142 4.240958 72 1 0 -2.512369 -0.980398 4.993764 73 6 0 -1.593828 0.653866 4.017808 74 1 0 -2.049165 1.466296 4.566601 75 6 0 0.301022 4.168057 1.713091 76 8 0 0.529764 4.136307 0.493719 77 7 0 0.782035 5.103822 2.526186 78 1 0 0.521886 5.090851 3.501909 79 6 0 1.705932 6.126351 2.056189 80 1 0 1.210470 6.808462 1.358121 81 1 0 2.069202 6.694555 2.913948 82 1 0 2.554493 5.663883 1.544584 83 30 0 0.138577 -1.709444 0.924871 84 6 0 4.044373 -2.122064 0.365334 85 6 0 3.533122 -2.708697 -0.809232 86 6 0 4.334151 -2.728450 -1.946928 87 6 0 5.620364 -2.173998 -1.919005 88 6 0 6.198377 -1.569386 -0.778507 89 6 0 7.513802 -0.997062 -0.730753 90 6 0 7.962707 -0.426718 0.475301 91 6 0 7.162425 -0.401387 1.629560 92 6 0 5.874820 -0.965691 1.571871 93 6 0 5.369873 -1.552920 0.388708 94 7 0 8.391634 -1.018690 -1.983227 95 6 0 8.768401 -2.149103 -2.206030 96 6 0 7.892058 -0.184170 -2.895416 97 16 0 3.095307 -2.074591 1.790373 98 8 0 2.886689 -0.649514 2.192339 99 8 0 3.805536 -2.819835 2.876528 100 7 0 1.771881 -2.718718 1.526080 101 1 0 1.778798 -3.699235 1.788029 102 1 0 6.969535 -0.505000 -3.424760 103 1 0 7.679410 0.803041 -2.470200 104 1 0 8.630283 -0.013619 -3.700222 105 1 0 9.257025 -2.638882 -1.346580 106 1 0 8.032974 -2.922648 -2.570031 107 1 0 9.551963 -2.181438 -2.997717 108 1 0 5.273567 -0.951548 2.468699 109 1 0 7.529519 0.037973 2.550627 110 1 0 8.962538 0.000396 0.486637 111 1 0 6.186923 -2.237291 -2.835485 112 1 0 3.976287 -3.180102 -2.867462 113 1 0 2.540010 -3.139893 -0.802715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480249 0.0253553 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3323848051 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871666 A.U. after 6 cycles Convg = 0.5638D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002725 0.000001207 -0.000006124 2 6 -0.001533972 -0.001802278 -0.005849540 3 1 -0.000000153 0.000001468 -0.000003185 4 1 -0.000000189 0.000002332 -0.000003878 5 6 -0.013150850 0.035792266 -0.026768206 6 8 0.002272097 -0.007209234 0.006977472 7 7 0.015701720 -0.029216923 0.017518690 8 1 -0.000000360 0.000000808 -0.000000988 9 6 -0.010511932 0.007523970 0.003246095 10 1 -0.000000045 0.000001700 -0.000000235 11 6 0.015972064 0.001200237 0.005690786 12 1 0.000000313 -0.000000065 -0.000000335 13 1 0.000000779 -0.000000233 -0.000000630 14 6 0.009773153 -0.045172369 -0.016049201 15 7 -0.000703696 0.036611514 0.027053839 16 1 0.000000738 0.000000408 -0.000000207 17 6 0.010215736 -0.034946468 0.005144972 18 1 0.000001376 0.000000163 0.000000396 19 7 -0.000109335 0.001641922 0.006170877 20 6 -0.021228024 0.031045686 -0.036346527 21 1 -0.000002362 -0.000000612 0.000001922 22 6 -0.016238498 0.016905595 0.005473255 23 8 -0.001701269 -0.004549329 0.004347612 24 7 0.010107501 -0.025997087 -0.005438779 25 1 -0.000000785 -0.000000499 -0.000000673 26 6 -0.004488107 0.004306253 -0.003488620 27 1 -0.000000960 0.000000200 -0.000000572 28 1 -0.000000096 -0.000000503 0.000000156 29 6 0.003998972 0.020490735 -0.014933451 30 8 0.004151854 0.002972622 -0.000241205 31 7 0.003876094 -0.007543117 0.018886321 32 1 0.000002935 -0.000000478 0.000003711 33 6 -0.017481710 -0.001539756 -0.009582975 34 1 -0.000000254 0.000002077 0.000000736 35 6 -0.004626010 0.010261356 0.007999898 36 1 0.000000369 -0.000000703 0.000000622 37 1 -0.000000188 -0.000000661 0.000000740 38 6 -0.044787534 -0.012765310 0.004704264 39 7 0.037009734 0.027585795 -0.001035127 40 1 0.000000283 0.000000401 0.000000061 41 6 -0.027171030 0.000533401 0.004228209 42 1 0.000000040 -0.000000016 0.000000265 43 7 0.023308687 0.002063212 -0.002177871 44 6 0.022064155 -0.032997083 -0.009028178 45 1 -0.000000059 0.000001205 0.000000535 46 6 -0.007375725 -0.004788931 0.001618914 47 8 0.000721026 0.001037577 0.005885056 48 7 0.014071650 -0.011844675 -0.007142521 49 1 -0.000002235 0.000001293 -0.000003052 50 6 0.000835648 -0.003830360 -0.002118348 51 1 0.000000124 0.000000909 -0.000000524 52 1 0.000000421 -0.000001033 -0.000001233 53 1 0.000000288 0.000000618 0.000000164 54 1 -0.000001458 0.000000654 0.000000637 55 6 0.000607919 0.002058583 0.000127747 56 1 -0.000001054 0.000000186 -0.000000058 57 1 -0.000001161 0.000000023 -0.000001422 58 6 -0.020024854 -0.024773469 0.012719076 59 8 0.002805515 -0.001193233 0.001477460 60 7 0.012704365 0.025358165 -0.012430376 61 1 -0.000000546 0.000000272 -0.000001184 62 6 0.003300051 -0.006107184 0.006901641 63 1 -0.000000126 -0.000000384 -0.000000024 64 6 -0.001905836 -0.005311349 0.012172619 65 1 -0.000000044 0.000000474 0.000000455 66 1 0.000000459 0.000000922 0.000000273 67 6 -0.025255931 -0.020038464 0.011516678 68 7 0.076296113 -0.025670495 -0.003953179 69 6 -0.021717706 0.021555419 -0.006930177 70 1 -0.000000697 -0.000000393 0.000000851 71 7 0.003848787 0.002459901 0.001460199 72 1 0.000001479 0.000002420 0.000002964 73 6 -0.017363142 0.018814813 -0.012796718 74 1 -0.000000342 -0.000002933 -0.000002312 75 6 0.002228861 -0.010091540 -0.018372550 76 8 0.002103447 0.000045548 0.006989010 77 7 -0.008044082 0.010881666 0.007241444 78 1 -0.000001409 -0.000005548 -0.000004630 79 6 -0.002673210 0.001689551 -0.000211295 80 1 -0.000003044 0.000004349 -0.000002072 81 1 0.000005089 -0.000005505 -0.000001379 82 1 -0.000002810 0.000005854 -0.000001939 83 30 -0.009004965 0.046685973 0.019444258 84 6 0.020402231 0.022019707 -0.042019525 85 6 -0.014647566 0.006043332 0.025880795 86 6 -0.001168240 0.025599075 -0.002345520 87 6 0.011117270 -0.014644040 -0.015740259 88 6 0.001670216 -0.006388520 -0.001438033 89 6 -0.008290917 0.009444714 0.003470938 90 6 0.013972590 0.007980491 -0.025320135 91 6 0.010939816 -0.028471466 -0.012312795 92 6 -0.010976615 0.026534505 0.013925365 93 6 -0.006490646 -0.003154403 0.011409600 94 7 -0.256206970 -0.061250168 0.110470984 95 6 0.298442170 0.044796365 0.003893030 96 6 -0.047662191 0.006263372 -0.095714975 97 16 -0.052600634 0.069726069 0.104342182 98 8 0.003274892 -0.000652600 -0.024999382 99 8 0.008757398 0.000458397 -0.020622232 100 7 0.028644888 -0.116469381 -0.042963491 101 1 -0.000026960 0.000000614 -0.000007177 102 1 -0.000005354 0.000002565 0.000005029 103 1 -0.000005738 0.000004079 -0.000000803 104 1 0.000001402 -0.000003423 0.000000611 105 1 0.000001078 -0.000001546 0.000000181 106 1 -0.000013134 0.000017269 0.000003860 107 1 -0.000001323 -0.000001745 0.000008172 108 1 -0.000000007 0.000000463 -0.000000171 109 1 -0.000000180 -0.000000131 0.000000027 110 1 -0.000000006 0.000000316 0.000000388 111 1 0.000000796 0.000000498 -0.000000520 112 1 0.000000221 -0.000000044 -0.000000012 113 1 0.000002196 0.000002158 -0.000005514 ------------------------------------------------------------------- Cartesian Forces: Max 0.298442170 RMS 0.028083619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298513612 RMS 0.022109386 Search for a local minimum. Step number 49 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 Trust test= 1.22D+00 RLast= 1.52D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00033 0.00041 0.00174 0.00429 Eigenvalues --- 0.00588 0.00790 0.01247 0.01568 0.01621 Eigenvalues --- 0.01671 0.01741 0.01783 0.01823 0.01827 Eigenvalues --- 0.01869 0.01946 0.01988 0.02003 0.02013 Eigenvalues --- 0.02079 0.02089 0.02109 0.02146 0.02162 Eigenvalues --- 0.02229 0.02265 0.02409 0.02425 0.02631 Eigenvalues --- 0.02779 0.03271 0.04191 0.04660 0.04847 Eigenvalues --- 0.05714 0.05722 0.05857 0.05883 0.05955 Eigenvalues --- 0.06213 0.06627 0.06822 0.07051 0.07192 Eigenvalues --- 0.07483 0.07542 0.07556 0.07582 0.07609 Eigenvalues --- 0.07630 0.08163 0.08317 0.08709 0.08993 Eigenvalues --- 0.09292 0.09343 0.09480 0.09622 0.09709 Eigenvalues --- 0.09718 0.09754 0.10180 0.15412 0.15509 Eigenvalues --- 0.15532 0.15700 0.15753 0.15789 0.15816 Eigenvalues --- 0.15865 0.15885 0.15913 0.15935 0.15949 Eigenvalues --- 0.15964 0.15968 0.15972 0.15982 0.15992 Eigenvalues --- 0.15992 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16007 0.16014 0.16023 0.16034 Eigenvalues --- 0.16076 0.16109 0.16486 0.16873 0.17163 Eigenvalues --- 0.17634 0.18659 0.26848 0.34615 0.34623 Eigenvalues --- 0.34658 0.34695 0.34733 0.34742 0.34772 Eigenvalues --- 0.34783 0.34787 0.34796 0.34802 0.34806 Eigenvalues --- 0.34809 0.34836 0.34846 0.34852 0.34868 Eigenvalues --- 0.35003 0.35041 0.35106 0.35145 0.35342 Eigenvalues --- 0.35711 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36392 0.38620 0.40209 0.40420 0.45771 Eigenvalues --- 0.45829 0.45895 0.45949 0.45963 0.45970 Eigenvalues --- 0.46016 0.46437 0.53083 0.53184 0.53361 Eigenvalues --- 0.53370 0.53380 0.53401 0.53423 0.53435 Eigenvalues --- 0.53439 0.53645 0.540311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.15408785D-08. Quartic linear search produced a step of 0.33450. Iteration 1 RMS(Cart)= 0.00045135 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00059 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00108 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00564 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01742 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03343 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02654 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00396 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00590 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00747 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01651 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02745 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01321 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01048 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00725 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01096 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00574 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01573 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00429 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02964 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02856 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01370 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00859 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00336 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00135 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01324 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01550 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00299 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00067 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00213 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00679 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02601 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00495 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00549 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00294 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02038 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00402 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00205 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00148 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00356 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01049 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01610 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01591 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00089 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00636 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00919 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01086 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00907 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03781 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01359 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00373 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03001 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02983 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00044 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01961 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00441 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00328 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02076 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00435 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01644 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00901 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00550 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00075 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00086 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00100 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00618 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01076 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01188 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00870 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00260 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00443 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 -0.00151 0.00000 0.00000 0.00000 22.02287 X55 -24.14125 -0.00016 0.00000 0.00000 0.00000 -24.14125 Y55 -9.01399 0.00239 0.00000 0.00000 0.00000 -9.01399 Z55 27.31221 -0.00013 0.00000 0.00000 0.00000 27.31221 X58 -23.79732 -0.01723 0.00000 0.00000 0.00000 -23.79732 Y58 -6.79923 -0.02638 0.00000 0.00000 0.00000 -6.79923 Z58 29.12257 0.01277 0.00000 0.00000 0.00000 29.12257 X59 -24.59857 0.00070 0.00000 0.00000 0.00000 -24.59857 Y59 -6.92396 -0.00029 0.00000 0.00000 0.00000 -6.92396 Z59 31.31276 0.00076 0.00000 0.00000 0.00000 31.31276 X60 -22.62947 0.01069 0.00000 0.00000 0.00000 -22.62947 Y60 -4.77345 0.02289 0.00000 0.00000 0.00000 -4.77345 Z60 28.20605 -0.00411 0.00000 0.00000 0.00000 28.20605 X62 -22.20806 0.00409 0.00000 0.00000 0.00000 -22.20806 Y62 -2.51900 -0.00325 0.00000 0.00000 0.00000 -2.51900 Z62 29.72728 -0.00133 0.00000 0.00000 0.00000 29.72728 X64 -19.38103 -0.00235 0.00000 0.00000 0.00000 -19.38103 Y64 -2.02768 -0.00745 0.00000 0.00000 0.00000 -2.02768 Z64 30.08444 0.01151 0.00000 0.00000 0.00000 30.08444 X67 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-0.00003 3.14005 D73 3.13059 -0.00055 -0.00005 -0.00002 -0.00007 3.13052 D74 -0.01216 0.00016 -0.00005 -0.00002 -0.00007 -0.01223 D75 3.14155 0.00054 0.00000 0.00000 0.00000 3.14155 D76 -3.13117 0.00009 0.00005 0.00002 0.00007 -3.13110 D77 -0.17840 -0.00059 0.00005 0.00002 0.00007 -0.17833 D78 -3.13941 -0.00016 0.00002 0.00000 0.00003 -3.13939 D79 0.16341 0.00022 0.00002 0.00000 0.00003 0.16344 D80 -0.49966 0.00053 -0.00006 -0.00016 -0.00022 -0.49988 D81 2.43652 -0.00107 -0.00006 -0.00016 -0.00022 2.43630 D82 -0.00561 0.00226 -0.00012 -0.00006 -0.00018 -0.00579 D83 3.07203 0.00133 -0.00012 -0.00006 -0.00018 3.07185 D84 -1.00765 -0.00124 0.00019 -0.00023 -0.00004 -1.00769 D85 1.08116 -0.00124 0.00019 -0.00022 -0.00003 1.08113 D86 -3.10452 -0.00124 0.00020 -0.00022 -0.00002 -3.10453 D87 2.16143 0.00124 0.00031 -0.00017 0.00014 2.16158 D88 -2.03294 0.00124 0.00031 -0.00015 0.00016 -2.03279 D89 0.06457 0.00124 0.00032 -0.00016 0.00017 0.06473 D90 -1.06375 0.00085 0.00005 0.00026 0.00031 -1.06344 D91 2.08727 -0.00085 0.00005 0.00026 0.00031 2.08758 D92 3.08088 0.00085 0.00004 0.00023 0.00028 3.08116 D93 -0.05128 -0.00085 0.00004 0.00023 0.00028 -0.05101 D94 0.95953 0.00085 0.00006 0.00026 0.00031 0.95984 D95 -2.17263 -0.00085 0.00006 0.00026 0.00031 -2.17232 D96 0.03995 -0.00024 0.00000 0.00002 0.00001 0.03997 D97 -3.09195 -0.00222 0.00000 0.00002 0.00001 -3.09194 D98 -0.04348 -0.00267 -0.00001 0.00000 0.00000 -0.04348 D99 3.04619 -0.00034 0.00000 -0.00001 -0.00001 3.04618 D100 -1.15474 -0.00064 0.00000 -0.00002 -0.00001 -1.15475 D101 0.95404 -0.00229 0.00000 -0.00002 -0.00001 0.95403 D102 0.94479 -0.00520 0.00000 0.00000 0.00000 0.94479 D103 2.98166 -0.00445 0.00000 0.00000 0.00000 2.98166 D104 2.97683 -0.00090 0.00000 0.00000 0.00000 2.97684 D105 -1.26948 -0.00016 0.00000 0.00000 0.00000 -1.26948 D106 0.85536 -0.00004 0.00000 0.00000 0.00000 0.85536 D107 -1.19210 0.00213 0.00000 0.00000 0.00000 -1.19210 D108 0.84477 0.00288 0.00000 0.00000 0.00000 0.84477 D109 -3.09661 -0.00076 0.00000 0.00000 0.00000 -3.09661 D110 0.00780 0.00474 0.00000 0.00000 0.00000 0.00780 D111 0.69323 -0.00116 0.00000 0.00000 0.00000 0.69322 D112 -2.38863 -0.00163 0.00000 0.00000 0.00000 -2.38864 D113 -1.32090 -0.00203 0.00000 0.00000 0.00000 -1.32090 D114 1.88043 -0.00250 0.00000 0.00000 0.00000 1.88043 D115 0.01625 0.00057 0.00000 0.00006 0.00006 0.01631 D116 -3.07053 0.00047 0.00000 0.00006 0.00006 -3.07047 D117 -3.07143 0.00195 0.00015 0.00012 0.00027 -3.07116 D118 0.31211 -0.00325 0.00015 0.00012 0.00027 0.31238 D119 2.38055 0.00896 0.00002 0.00002 0.00004 2.38059 D120 -1.11717 0.01901 0.00002 0.00002 0.00004 -1.11713 D121 -3.06888 -0.00012 -0.00005 0.00004 -0.00001 -3.06889 D122 0.00466 -0.00045 -0.00020 -0.00007 -0.00028 0.00438 D123 3.06961 0.00022 -0.00015 -0.00011 -0.00027 3.06934 D124 3.07833 0.00020 0.00000 -0.00006 -0.00005 3.07827 D125 3.07223 -0.00169 0.00005 -0.00004 0.00001 3.07224 D126 -0.13837 0.00087 0.00005 -0.00009 -0.00004 -0.13842 D127 -0.00801 -0.00227 0.00028 -0.00029 -0.00001 -0.00802 D128 3.09510 0.00365 0.00028 -0.00029 -0.00001 3.09509 D129 1.17990 -0.00045 -0.00129 0.00113 -0.00016 1.17975 D130 -3.00813 -0.00045 -0.00133 0.00112 -0.00021 -3.00834 D131 -0.91662 -0.00045 -0.00128 0.00107 -0.00022 -0.91684 D132 -1.99306 0.00045 -0.00157 0.00142 -0.00015 -1.99321 D133 0.10209 0.00045 -0.00161 0.00141 -0.00020 0.10188 D134 2.19360 0.00045 -0.00157 0.00136 -0.00021 2.19339 D135 3.13000 -0.00062 -0.00001 0.00000 -0.00001 3.12999 D136 -0.01211 0.00105 -0.00001 0.00000 -0.00001 -0.01212 D137 3.13212 0.00061 0.00000 0.00000 0.00000 3.13212 D138 -3.13010 0.00047 0.00001 0.00000 0.00001 -3.13009 D139 0.00307 0.00000 0.00001 -0.00001 0.00000 0.00307 D140 3.12882 0.00212 -0.00001 -0.00001 -0.00002 3.12881 D141 -3.13252 -0.00195 0.00000 0.00000 0.00000 -3.13252 D142 -0.00448 0.00257 -0.00001 -0.00001 -0.00001 -0.00449 D143 0.01341 0.00565 0.00001 0.00001 0.00002 0.01343 D144 -3.12769 -0.00109 0.00001 0.00001 0.00002 -3.12767 D145 3.14156 0.00204 0.00000 0.00000 0.00000 3.14156 D146 -0.00090 -0.02602 0.00000 0.00000 0.00000 -0.00090 D147 3.13544 0.01118 0.00000 0.00000 0.00000 3.13544 D148 -3.14112 -0.01120 0.00000 0.00000 0.00000 -3.14112 D149 -0.00653 -0.01208 0.00000 0.00000 0.00000 -0.00652 D150 3.12837 -0.00064 0.00000 0.00000 0.00000 3.12838 D151 -3.13520 -0.00117 0.00000 0.00000 0.00000 -3.13520 D152 -0.00625 0.00024 0.00000 0.00000 0.00000 -0.00625 D153 0.01319 -0.00002 0.00000 0.00000 -0.00001 0.01318 D154 -3.12882 -0.00038 0.00000 0.00000 -0.00001 -3.12882 D155 -0.92369 0.01005 0.00018 0.00009 0.00027 -0.92342 D156 1.23344 0.01005 0.00017 0.00009 0.00026 1.23370 D157 -2.96417 0.01005 0.00016 0.00011 0.00027 -2.96389 D158 3.02371 -0.01004 0.00018 0.00009 0.00027 3.02399 D159 -1.10235 -0.01004 0.00017 0.00009 0.00026 -1.10209 D160 0.98324 -0.01004 0.00016 0.00011 0.00027 0.98351 D161 -1.28559 0.00913 0.00004 0.00019 0.00023 -1.28536 D162 0.86588 0.00913 0.00004 0.00019 0.00023 0.86611 D163 2.91461 0.00913 0.00004 0.00018 0.00022 2.91483 D164 1.05250 -0.00912 0.00004 0.00019 0.00023 1.05273 D165 -3.07922 -0.00912 0.00004 0.00019 0.00023 -3.07899 D166 -1.03049 -0.00913 0.00004 0.00018 0.00022 -1.03027 D167 1.64301 0.00201 0.00016 0.00047 0.00064 1.64364 D168 -2.55397 -0.02940 0.00016 0.00047 0.00064 -2.55334 D169 -0.44232 0.02935 0.00016 0.00047 0.00064 -0.44169 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004669 0.001800 NO RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-2.392268D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.093819 5.547441 -2.604107 2 6 0 1.084155 5.529361 -2.181857 3 1 0 1.116376 5.258693 -1.129298 4 1 0 0.684717 6.544357 -2.288907 5 6 0 0.241098 4.593022 -3.045055 6 8 0 0.255877 4.695741 -4.278131 7 7 0 -0.429340 3.639740 -2.402984 8 1 0 -0.457664 3.648180 -1.386108 9 6 0 -1.277365 2.670628 -3.092265 10 1 0 -1.676858 3.150988 -3.993036 11 6 0 -0.463234 1.441961 -3.514387 12 1 0 -1.088552 0.718957 -4.050164 13 1 0 0.293789 1.781067 -4.229499 14 6 0 0.213770 0.759824 -2.339489 15 7 0 1.434269 1.163764 -1.990012 16 1 0 1.946754 1.906966 -2.448236 17 6 0 1.874821 0.487919 -0.896209 18 1 0 2.811687 0.626203 -0.380689 19 7 0 0.895458 -0.381170 -0.534976 20 6 0 -0.149764 -0.239702 -1.409525 21 1 0 -1.050479 -0.832235 -1.392277 22 6 0 -2.408292 2.260301 -2.156166 23 8 0 -2.467296 2.711366 -1.010881 24 7 0 -3.304039 1.410576 -2.643865 25 1 0 -3.186063 0.985170 -3.553487 26 6 0 -4.447379 0.961297 -1.860725 27 1 0 -4.308147 1.325374 -0.840702 28 1 0 -5.374806 1.409383 -2.244786 29 6 0 -4.564027 -0.556046 -1.904471 30 8 0 -3.905895 -1.216548 -2.706701 31 7 0 -5.419073 -1.084954 -1.035993 32 1 0 -6.034999 -0.504780 -0.471255 33 6 0 -5.756786 -2.507266 -0.971342 34 1 0 -5.442134 -2.975572 -1.907208 35 6 0 -5.141243 -3.197573 0.250019 36 1 0 -5.541054 -2.714286 1.147483 37 1 0 -5.468148 -4.244502 0.284374 38 6 0 -3.634045 -3.135870 0.250791 39 7 0 -2.945684 -4.181303 -0.207617 40 1 0 -3.349237 -5.049512 -0.537073 41 6 0 -1.612797 -3.923550 -0.175156 42 1 0 -0.831089 -4.600950 -0.479733 43 7 0 -1.451618 -2.673245 0.321854 44 6 0 -2.684300 -2.157150 0.594433 45 1 0 -2.833412 -1.169718 0.999145 46 6 0 -7.271705 -2.416548 -0.809911 47 8 0 -7.756289 -1.569321 -0.057037 48 7 0 -8.022724 -3.219295 -1.552543 49 1 0 -7.595320 -3.862106 -2.204089 50 6 0 -9.476361 -3.159565 -1.463140 51 1 0 -9.802440 -3.342716 -0.435970 52 1 0 -9.838229 -2.172887 -1.766420 53 1 0 -9.901434 -3.919800 -2.120239 54 1 0 -5.007036 2.667458 2.195760 55 6 0 -4.361941 3.462385 1.806632 56 1 0 -4.269095 3.368510 0.721644 57 1 0 -4.845943 4.413076 2.048418 58 6 0 -3.022797 3.407373 2.533364 59 8 0 -2.967158 3.564588 3.757946 60 7 0 -1.947867 3.196211 1.780855 61 1 0 -2.036387 3.115189 0.771257 62 6 0 -0.607675 3.137796 2.347841 63 1 0 -0.733027 3.342067 3.414286 64 6 0 0.012010 1.753640 2.144277 65 1 0 -0.025070 1.497609 1.083223 66 1 0 1.074011 1.756380 2.423361 67 6 0 -0.686964 0.678347 2.939401 68 7 0 -0.508935 -0.587930 2.575535 69 6 0 -1.251837 -1.420382 3.355701 70 1 0 -1.262333 -2.497746 3.332138 71 7 0 -1.921329 -0.653148 4.240957 72 1 0 -2.512372 -0.980407 4.993756 73 6 0 -1.593826 0.653860 4.017807 74 1 0 -2.049199 1.466293 4.566568 75 6 0 0.301022 4.168054 1.713093 76 8 0 0.529763 4.136305 0.493720 77 7 0 0.782035 5.103819 2.526188 78 1 0 0.521882 5.090850 3.501908 79 6 0 1.705931 6.126348 2.056192 80 1 0 1.210551 6.808396 1.357995 81 1 0 2.068974 6.694623 2.913984 82 1 0 2.554657 5.663979 1.544755 83 30 0 0.138579 -1.709446 0.924868 84 6 0 4.044375 -2.122064 0.365329 85 6 0 3.533123 -2.708696 -0.809237 86 6 0 4.334152 -2.728448 -1.946934 87 6 0 5.620365 -2.173995 -1.919011 88 6 0 6.198378 -1.569383 -0.778513 89 6 0 7.513803 -0.997059 -0.730759 90 6 0 7.962708 -0.426716 0.475295 91 6 0 7.162427 -0.401386 1.629555 92 6 0 5.874822 -0.965691 1.571865 93 6 0 5.369874 -1.552919 0.388702 94 7 0 8.391635 -1.018685 -1.983234 95 6 0 8.768401 -2.149098 -2.206037 96 6 0 7.892057 -0.184165 -2.895422 97 16 0 3.095309 -2.074593 1.790368 98 8 0 2.886691 -0.649515 2.192336 99 8 0 3.805540 -2.819837 2.876522 100 7 0 1.771883 -2.718720 1.526075 101 1 0 1.778615 -3.699074 1.788570 102 1 0 6.969417 -0.504893 -3.424600 103 1 0 7.679623 0.803122 -2.470261 104 1 0 8.630199 -0.013796 -3.700336 105 1 0 9.256778 -2.638964 -1.346510 106 1 0 8.033027 -2.922563 -2.570279 107 1 0 9.552158 -2.181427 -2.997522 108 1 0 5.273568 -0.951545 2.468694 109 1 0 7.529520 0.037976 2.550623 110 1 0 8.962541 0.000398 0.486632 111 1 0 6.186930 -2.237300 -2.835488 112 1 0 3.976289 -3.180102 -2.867468 113 1 0 2.540016 -3.139903 -0.802736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480248 0.0253553 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3310755081 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871669 A.U. after 6 cycles Convg = 0.3868D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001543 -0.000000044 -0.000003087 2 6 -0.001541958 -0.001802393 -0.005855354 3 1 -0.000000765 -0.000001329 -0.000001130 4 1 -0.000001464 0.000000424 -0.000000926 5 6 -0.013134278 0.035808147 -0.026764359 6 8 0.002267717 -0.007215918 0.006975007 7 7 0.015700572 -0.029218048 0.017518129 8 1 0.000000045 0.000000105 -0.000000144 9 6 -0.010515207 0.007522035 0.003246245 10 1 -0.000000131 0.000000762 -0.000000264 11 6 0.015972556 0.001200966 0.005690921 12 1 0.000000190 -0.000000089 -0.000000019 13 1 0.000000481 -0.000000264 -0.000000425 14 6 0.009773821 -0.045172079 -0.016049804 15 7 -0.000704805 0.036611586 0.027054102 16 1 0.000000462 0.000000024 -0.000000289 17 6 0.010213124 -0.034946889 0.005146277 18 1 0.000003334 0.000000397 -0.000000286 19 7 -0.000108309 0.001642418 0.006171482 20 6 -0.021224346 0.031046185 -0.036347193 21 1 -0.000004983 -0.000001460 0.000002553 22 6 -0.016237528 0.016905839 0.005473256 23 8 -0.001701852 -0.004549703 0.004346791 24 7 0.010108543 -0.025998159 -0.005438378 25 1 -0.000001748 -0.000000179 -0.000001241 26 6 -0.004487933 0.004305794 -0.003488762 27 1 -0.000000669 0.000000168 -0.000000391 28 1 -0.000000223 -0.000000190 0.000000172 29 6 0.003996845 0.020490461 -0.014930484 30 8 0.004152256 0.002972008 -0.000242741 31 7 0.003879022 -0.007541481 0.018887319 32 1 0.000000852 -0.000001285 0.000000831 33 6 -0.017482369 -0.001538439 -0.009582036 34 1 -0.000000119 0.000000776 0.000000030 35 6 -0.004625522 0.010260593 0.008000278 36 1 0.000000069 -0.000000377 0.000000254 37 1 -0.000000163 -0.000000314 0.000000459 38 6 -0.044787826 -0.012765375 0.004703923 39 7 0.037010349 0.027586162 -0.001034596 40 1 0.000000136 0.000000095 0.000000370 41 6 -0.027170673 0.000533751 0.004230546 42 1 -0.000000054 0.000000065 -0.000001623 43 7 0.023308252 0.002062897 -0.002177536 44 6 0.022063883 -0.032996618 -0.009029451 45 1 0.000000146 0.000000946 0.000001182 46 6 -0.007377694 -0.004787956 0.001616168 47 8 0.000722897 0.001037536 0.005887947 48 7 0.014069280 -0.011844362 -0.007143475 49 1 -0.000000816 0.000000545 -0.000001331 50 6 0.000837395 -0.003830699 -0.002118779 51 1 -0.000000266 0.000001218 -0.000000188 52 1 0.000000972 0.000000725 -0.000001117 53 1 0.000000314 -0.000001058 -0.000000579 54 1 -0.000000478 -0.000000023 0.000000269 55 6 0.000603779 0.002060434 0.000126708 56 1 -0.000000082 -0.000000128 0.000000121 57 1 -0.000000258 -0.000000112 -0.000000287 58 6 -0.020022470 -0.024774165 0.012719008 59 8 0.002804806 -0.001193135 0.001477638 60 7 0.012704537 0.025357631 -0.012431443 61 1 -0.000000578 0.000000103 0.000000074 62 6 0.003298435 -0.006107711 0.006900338 63 1 -0.000000025 -0.000000397 0.000000013 64 6 -0.001905881 -0.005310927 0.012172928 65 1 -0.000000143 0.000000313 0.000000142 66 1 0.000000117 0.000000220 -0.000000055 67 6 -0.025254679 -0.020039672 0.011514260 68 7 0.076293542 -0.025666846 -0.003950654 69 6 -0.021716007 0.021559132 -0.006924659 70 1 -0.000000868 -0.000005107 -0.000004820 71 7 0.003847938 0.002460711 0.001461221 72 1 0.000001099 0.000002928 0.000003571 73 6 -0.017363636 0.018811164 -0.012798568 74 1 -0.000000138 -0.000002171 -0.000001652 75 6 0.002230659 -0.010090437 -0.018376505 76 8 0.002103702 0.000045335 0.006990356 77 7 -0.008036612 0.010886683 0.007227512 78 1 -0.000002284 -0.000004830 -0.000002209 79 6 -0.002680734 0.001690968 -0.000210230 80 1 0.000001184 -0.000001559 0.000000500 81 1 -0.000002707 0.000004622 0.000001178 82 1 0.000001316 -0.000003665 0.000003495 83 30 -0.009004768 0.046686569 0.019442856 84 6 0.020401871 0.022015704 -0.042021157 85 6 -0.014645962 0.006042622 0.025878879 86 6 -0.001168547 0.025600036 -0.002345716 87 6 0.011119052 -0.014643170 -0.015740339 88 6 0.001669876 -0.006388854 -0.001438010 89 6 -0.008292589 0.009443731 0.003468795 90 6 0.013972129 0.007981373 -0.025320088 91 6 0.010939653 -0.028471218 -0.012312204 92 6 -0.010977083 0.026534299 0.013925488 93 6 -0.006491791 -0.003155074 0.011410137 94 7 -0.256209033 -0.061248878 0.110473369 95 6 0.298438659 0.044794940 0.003893565 96 6 -0.047665977 0.006266955 -0.095709092 97 16 -0.052601935 0.069725147 0.104337958 98 8 0.003271409 -0.000645050 -0.024998929 99 8 0.008757716 0.000454843 -0.020619002 100 7 0.028636528 -0.116470716 -0.042965165 101 1 -0.000012630 0.000002702 -0.000004896 102 1 -0.000003485 -0.000000277 0.000001737 103 1 -0.000004269 0.000002896 -0.000000422 104 1 0.000001604 -0.000001328 -0.000000386 105 1 0.000001936 0.000000600 0.000003127 106 1 -0.000008407 0.000011193 0.000003075 107 1 0.000000401 0.000001780 0.000002956 108 1 0.000000262 0.000000696 -0.000000562 109 1 0.000000311 -0.000000352 -0.000000590 110 1 -0.000000044 -0.000000446 0.000000127 111 1 0.000000362 -0.000000034 0.000000109 112 1 -0.000000183 0.000000155 0.000000691 113 1 0.000001131 0.000001883 -0.000002817 ------------------------------------------------------------------- Cartesian Forces: Max 0.298438659 RMS 0.028083465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298517227 RMS 0.022109503 Search for a local minimum. Step number 50 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 Trust test= 1.15D+00 RLast= 7.57D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00032 0.00041 0.00169 0.00444 Eigenvalues --- 0.00511 0.00755 0.01320 0.01554 0.01600 Eigenvalues --- 0.01663 0.01694 0.01782 0.01820 0.01826 Eigenvalues --- 0.01859 0.01946 0.01988 0.02003 0.02013 Eigenvalues --- 0.02079 0.02090 0.02109 0.02146 0.02155 Eigenvalues --- 0.02186 0.02264 0.02413 0.02423 0.02659 Eigenvalues --- 0.02775 0.03270 0.04189 0.04659 0.04848 Eigenvalues --- 0.05713 0.05721 0.05857 0.05885 0.05954 Eigenvalues --- 0.06212 0.06622 0.06849 0.07058 0.07143 Eigenvalues --- 0.07482 0.07545 0.07565 0.07579 0.07611 Eigenvalues --- 0.07681 0.08158 0.08305 0.08613 0.08970 Eigenvalues --- 0.09291 0.09343 0.09481 0.09622 0.09708 Eigenvalues --- 0.09718 0.09752 0.10179 0.15327 0.15514 Eigenvalues --- 0.15531 0.15699 0.15762 0.15788 0.15822 Eigenvalues --- 0.15867 0.15878 0.15911 0.15938 0.15947 Eigenvalues --- 0.15961 0.15967 0.15972 0.15982 0.15991 Eigenvalues --- 0.15992 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16007 0.16014 0.16034 0.16040 Eigenvalues --- 0.16080 0.16212 0.16311 0.16862 0.17073 Eigenvalues --- 0.17757 0.19705 0.26851 0.34615 0.34625 Eigenvalues --- 0.34664 0.34702 0.34736 0.34746 0.34772 Eigenvalues --- 0.34783 0.34788 0.34797 0.34804 0.34808 Eigenvalues --- 0.34809 0.34836 0.34849 0.34852 0.34868 Eigenvalues --- 0.35004 0.35041 0.35105 0.35155 0.35525 Eigenvalues --- 0.35715 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36392 0.38414 0.39772 0.40269 0.45772 Eigenvalues --- 0.45832 0.45895 0.45950 0.45967 0.45975 Eigenvalues --- 0.46017 0.46437 0.52618 0.53130 0.53260 Eigenvalues --- 0.53367 0.53372 0.53386 0.53408 0.53425 Eigenvalues --- 0.53438 0.53442 0.539661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.14935870D-08. Quartic linear search produced a step of 0.37688. Iteration 1 RMS(Cart)= 0.00203629 RMS(Int)= 0.00000980 Iteration 2 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00059 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00109 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00563 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01742 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03343 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02654 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00396 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00590 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00747 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01651 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02745 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01321 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01048 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00725 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01096 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00574 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01573 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00429 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02964 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02856 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01370 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00859 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00135 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01324 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01550 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00299 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00067 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00212 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00679 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02601 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00495 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00549 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00294 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02038 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00402 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00205 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 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0.00000 27.58622 X86 -7.71953 -0.00004 0.00000 0.00000 0.00000 -7.71953 Y86 4.59770 0.02435 0.00000 0.00000 0.00000 4.59770 Z86 25.80232 -0.00340 0.00000 0.00000 0.00000 25.80232 X87 -8.17684 0.01134 0.00000 0.00000 0.00000 -8.17684 Y87 7.18852 -0.01508 0.00000 0.00000 0.00000 7.18852 Z87 26.09712 -0.01503 0.00000 0.00000 0.00000 26.09712 X88 -9.51855 -0.00145 0.00000 0.00000 0.00000 -9.51855 Y88 8.24865 -0.00631 0.00000 0.00000 0.00000 8.24865 Z88 28.15125 -0.00352 0.00000 0.00000 0.00000 28.15125 X89 -10.00421 -0.02666 0.00000 0.00000 0.00000 -10.00421 Y89 10.89616 0.00774 0.00000 0.00000 0.00000 10.89616 Z89 28.48573 -0.00873 0.00000 0.00000 0.00000 28.48573 X90 -11.36859 0.01534 0.00000 0.00000 0.00000 -11.36859 Y90 11.68985 0.00437 0.00000 0.00000 0.00000 11.68985 Z90 30.62679 -0.02657 0.00000 0.00000 0.00000 30.62679 X91 -12.26621 0.01005 0.00000 0.00000 0.00000 -12.26621 Y91 9.97020 -0.02617 0.00000 0.00000 0.00000 9.97020 Z91 32.43904 -0.00869 0.00000 0.00000 0.00000 32.43904 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0.00008 0.00025 0.00034 2.91517 D164 1.05273 -0.00913 0.00009 0.00027 0.00035 1.05308 D165 -3.07899 -0.00913 0.00009 0.00027 0.00035 -3.07864 D166 -1.03027 -0.00913 0.00008 0.00025 0.00034 -1.02993 D167 1.64364 0.00200 0.00024 0.00008 0.00032 1.64397 D168 -2.55334 -0.02940 0.00024 0.00008 0.00032 -2.55301 D169 -0.44169 0.02934 0.00024 0.00008 0.00032 -0.44137 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.016135 0.001800 NO RMS Displacement 0.002036 0.001200 NO Predicted change in Energy=-2.234547D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.090768 5.555931 -2.610679 2 6 0 1.084146 5.529358 -2.181870 3 1 0 1.124254 5.252833 -1.131080 4 1 0 0.677930 6.542658 -2.279721 5 6 0 0.241090 4.593016 -3.045066 6 8 0 0.255868 4.695732 -4.278142 7 7 0 -0.429345 3.639734 -2.402992 8 1 0 -0.457552 3.648117 -1.386103 9 6 0 -1.277370 2.670619 -3.092270 10 1 0 -1.676876 3.150963 -3.993042 11 6 0 -0.463237 1.441953 -3.514391 12 1 0 -1.088559 0.718951 -4.050167 13 1 0 0.293786 1.781055 -4.229505 14 6 0 0.213769 0.759819 -2.339493 15 7 0 1.434267 1.163761 -1.990019 16 1 0 1.946768 1.906939 -2.448268 17 6 0 1.874822 0.487919 -0.896215 18 1 0 2.811677 0.626225 -0.380680 19 7 0 0.895461 -0.381171 -0.534979 20 6 0 -0.149763 -0.239706 -1.409527 21 1 0 -1.050465 -0.832259 -1.392292 22 6 0 -2.408296 2.260292 -2.156169 23 8 0 -2.467299 2.711359 -1.010885 24 7 0 -3.304042 1.410565 -2.643866 25 1 0 -3.186053 0.985128 -3.553472 26 6 0 -4.447380 0.961285 -1.860724 27 1 0 -4.308150 1.325366 -0.840702 28 1 0 -5.374810 1.409364 -2.244788 29 6 0 -4.564025 -0.556058 -1.904467 30 8 0 -3.905894 -1.216560 -2.706698 31 7 0 -5.419069 -1.084966 -1.035988 32 1 0 -6.034954 -0.504803 -0.471196 33 6 0 -5.756780 -2.507278 -0.971334 34 1 0 -5.442118 -2.975584 -1.907196 35 6 0 -5.141234 -3.197582 0.250028 36 1 0 -5.541045 -2.714300 1.147494 37 1 0 -5.468139 -4.244512 0.284382 38 6 0 -3.634037 -3.135877 0.250798 39 7 0 -2.945674 -4.181310 -0.207609 40 1 0 -3.349226 -5.049517 -0.537070 41 6 0 -1.612788 -3.923555 -0.175151 42 1 0 -0.831075 -4.600967 -0.479686 43 7 0 -1.451611 -2.673249 0.321857 44 6 0 -2.684293 -2.157155 0.594437 45 1 0 -2.833408 -1.169716 0.999132 46 6 0 -7.271699 -2.416562 -0.809901 47 8 0 -7.756284 -1.569335 -0.057028 48 7 0 -8.022718 -3.219311 -1.552531 49 1 0 -7.595321 -3.862002 -2.204202 50 6 0 -9.476355 -3.159584 -1.463127 51 1 0 -9.802388 -3.342479 -0.435899 52 1 0 -9.838250 -2.172991 -1.766653 53 1 0 -9.901436 -3.920002 -2.120012 54 1 0 -5.007112 2.667597 2.195920 55 6 0 -4.361942 3.462379 1.806629 56 1 0 -4.269112 3.368304 0.721656 57 1 0 -4.845845 4.413170 2.048229 58 6 0 -3.022796 3.407371 2.533359 59 8 0 -2.967156 3.564588 3.757940 60 7 0 -1.947867 3.196209 1.780849 61 1 0 -2.036378 3.115217 0.771247 62 6 0 -0.607674 3.137798 2.347834 63 1 0 -0.733035 3.342080 3.414276 64 6 0 0.012012 1.753642 2.144271 65 1 0 -0.025069 1.497611 1.083218 66 1 0 1.074016 1.756377 2.423352 67 6 0 -0.686959 0.678349 2.939398 68 7 0 -0.508928 -0.587928 2.575534 69 6 0 -1.251828 -1.420380 3.355702 70 1 0 -1.262246 -2.497747 3.332205 71 7 0 -1.921320 -0.653145 4.240957 72 1 0 -2.512394 -0.980408 4.993731 73 6 0 -1.593819 0.653863 4.017805 74 1 0 -2.049218 1.466301 4.566538 75 6 0 0.301020 4.168056 1.713083 76 8 0 0.529760 4.136305 0.493710 77 7 0 0.782032 5.103823 2.526176 78 1 0 0.522689 5.090252 3.502103 79 6 0 1.705926 6.126353 2.056177 80 1 0 1.212502 6.802858 1.351322 81 1 0 2.061973 6.700488 2.912996 82 1 0 2.559300 5.664020 1.552377 83 30 0 0.138585 -1.709445 0.924868 84 6 0 4.044381 -2.122058 0.365325 85 6 0 3.533129 -2.708693 -0.809240 86 6 0 4.334157 -2.728446 -1.946938 87 6 0 5.620369 -2.173991 -1.919017 88 6 0 6.198382 -1.569376 -0.778521 89 6 0 7.513807 -0.997050 -0.730769 90 6 0 7.962712 -0.426705 0.475283 91 6 0 7.162432 -0.401374 1.629544 92 6 0 5.874828 -0.965680 1.571857 93 6 0 5.369880 -1.552912 0.388696 94 7 0 8.391637 -1.018677 -1.983245 95 6 0 8.768405 -2.149090 -2.206047 96 6 0 7.892057 -0.184159 -2.895434 97 16 0 3.095317 -2.074587 1.790365 98 8 0 2.886698 -0.649509 2.192331 99 8 0 3.805550 -2.819828 2.876519 100 7 0 1.771892 -2.718716 1.526075 101 1 0 1.778525 -3.698992 1.788849 102 1 0 6.969233 -0.504724 -3.424365 103 1 0 7.679951 0.803242 -2.470358 104 1 0 8.630074 -0.014075 -3.700512 105 1 0 9.256537 -2.639038 -1.346442 106 1 0 8.033084 -2.922479 -2.570523 107 1 0 9.552352 -2.181411 -2.997334 108 1 0 5.273574 -0.951530 2.468686 109 1 0 7.529526 0.037993 2.550610 110 1 0 8.962544 0.000413 0.486621 111 1 0 6.186941 -2.237315 -2.835490 112 1 0 3.976294 -3.180107 -2.867469 113 1 0 2.540027 -3.139910 -0.802747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480248 0.0253553 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3306035348 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871671 A.U. after 6 cycles Convg = 0.6725D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003392 -0.000001453 -0.000006835 2 6 -0.001561394 -0.001829332 -0.005825308 3 1 -0.000004394 -0.000000161 -0.000003210 4 1 -0.000002161 0.000002221 -0.000003196 5 6 -0.013081141 0.035872329 -0.026764404 6 8 0.002254570 -0.007241294 0.006965239 7 7 0.015696197 -0.029224592 0.017520317 8 1 0.000000650 -0.000000728 -0.000001181 9 6 -0.010526768 0.007512823 0.003245987 10 1 -0.000000309 0.000000631 -0.000000468 11 6 0.015971709 0.001203056 0.005692434 12 1 0.000000206 -0.000000198 0.000000150 13 1 0.000000382 -0.000000429 -0.000000455 14 6 0.009774599 -0.045171928 -0.016050217 15 7 -0.000705442 0.036612669 0.027053457 16 1 0.000000133 -0.000000080 -0.000000537 17 6 0.010212312 -0.034946803 0.005146799 18 1 0.000004440 0.000000684 -0.000000896 19 7 -0.000108134 0.001641965 0.006171975 20 6 -0.021222996 0.031046231 -0.036347180 21 1 -0.000006033 -0.000001737 0.000002821 22 6 -0.016236899 0.016906017 0.005473603 23 8 -0.001701622 -0.004550489 0.004345618 24 7 0.010109645 -0.026000161 -0.005438092 25 1 -0.000002371 0.000000165 -0.000001542 26 6 -0.004487361 0.004305670 -0.003489042 27 1 -0.000000657 0.000000078 -0.000000202 28 1 -0.000000529 -0.000000019 0.000000258 29 6 0.003995107 0.020490574 -0.014928366 30 8 0.004152638 0.002971316 -0.000243808 31 7 0.003881531 -0.007540321 0.018888042 32 1 -0.000000739 -0.000001829 -0.000001408 33 6 -0.017482988 -0.001537891 -0.009581195 34 1 -0.000000156 0.000000121 -0.000000567 35 6 -0.004624879 0.010260146 0.008000311 36 1 -0.000000179 -0.000000272 0.000000015 37 1 -0.000000189 -0.000000198 0.000000426 38 6 -0.044787939 -0.012765320 0.004703576 39 7 0.037010712 0.027586342 -0.001034360 40 1 0.000000082 -0.000000090 0.000000741 41 6 -0.027170515 0.000533941 0.004232205 42 1 -0.000000125 0.000000063 -0.000003074 43 7 0.023307919 0.002062724 -0.002177115 44 6 0.022063751 -0.032996599 -0.009030413 45 1 0.000000226 0.000001056 0.000001677 46 6 -0.007379593 -0.004786996 0.001612800 47 8 0.000724485 0.001037356 0.005890902 48 7 0.014071985 -0.011844821 -0.007144509 49 1 -0.000000116 0.000000535 0.000000883 50 6 0.000837505 -0.003829874 -0.002119073 51 1 -0.000001101 0.000000773 -0.000000352 52 1 -0.000000157 -0.000001155 -0.000001454 53 1 -0.000000289 0.000000627 -0.000000234 54 1 0.000000104 -0.000000578 0.000000048 55 6 0.000601039 0.002061916 0.000125471 56 1 0.000000594 -0.000000339 0.000000318 57 1 0.000000233 -0.000000289 0.000000639 58 6 -0.020022054 -0.024773900 0.012719727 59 8 0.002805986 -0.001194045 0.001477472 60 7 0.012706285 0.025357025 -0.012431082 61 1 -0.000000347 -0.000000597 0.000000404 62 6 0.003291770 -0.006113708 0.006897303 63 1 -0.000000010 -0.000000873 -0.000000171 64 6 -0.001907192 -0.005311115 0.012172666 65 1 0.000000108 0.000000279 -0.000000194 66 1 0.000000056 -0.000000104 -0.000000341 67 6 -0.025253692 -0.020040023 0.011513350 68 7 0.076292656 -0.025664787 -0.003948966 69 6 -0.021715313 0.021560440 -0.006922733 70 1 -0.000001205 -0.000007097 -0.000007388 71 7 0.003847782 0.002460566 0.001460909 72 1 0.000000483 0.000003943 0.000004516 73 6 -0.017364206 0.018808923 -0.012799954 74 1 0.000000053 -0.000001902 -0.000000932 75 6 0.002251986 -0.010066100 -0.018372286 76 8 0.002086988 0.000043153 0.006989583 77 7 -0.008052221 0.010870510 0.007237117 78 1 -0.000000129 -0.000006225 -0.000005054 79 6 -0.002668112 0.001691646 -0.000221355 80 1 -0.000000590 0.000003020 -0.000001883 81 1 0.000004018 -0.000002372 -0.000000366 82 1 -0.000001464 0.000004309 -0.000001133 83 30 -0.009004808 0.046686920 0.019441922 84 6 0.020401661 0.022013572 -0.042022008 85 6 -0.014645142 0.006042496 0.025877699 86 6 -0.001168659 0.025600524 -0.002345595 87 6 0.011121185 -0.014642650 -0.015740008 88 6 0.001669438 -0.006389065 -0.001438108 89 6 -0.008294777 0.009443492 0.003466486 90 6 0.013971379 0.007981585 -0.025319980 91 6 0.010939736 -0.028471168 -0.012311903 92 6 -0.010977435 0.026534190 0.013925494 93 6 -0.006492575 -0.003155535 0.011410287 94 7 -0.256210293 -0.061247609 0.110474886 95 6 0.298435636 0.044792930 0.003894228 96 6 -0.047670827 0.006270918 -0.095701794 97 16 -0.052601391 0.069724351 0.104335899 98 8 0.003269275 -0.000641218 -0.024998578 99 8 0.008757668 0.000453124 -0.020617282 100 7 0.028634979 -0.116472738 -0.042964701 101 1 -0.000008637 0.000005500 -0.000005168 102 1 -0.000000836 -0.000003357 -0.000001735 103 1 -0.000003315 0.000001393 -0.000000153 104 1 0.000001142 0.000001287 -0.000001963 105 1 0.000002814 0.000003048 0.000006203 106 1 -0.000003384 0.000004897 0.000002250 107 1 0.000002305 0.000004998 -0.000001933 108 1 0.000000477 0.000000877 -0.000000744 109 1 0.000000619 -0.000000487 -0.000000897 110 1 0.000000034 -0.000000711 -0.000000224 111 1 -0.000000083 -0.000000378 0.000000468 112 1 -0.000000403 0.000000299 0.000001025 113 1 0.000000391 0.000001499 -0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.298435636 RMS 0.028083484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298521761 RMS 0.022109719 Search for a local minimum. Step number 51 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 Trust test= 1.07D+00 RLast= 3.48D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00027 0.00040 0.00165 0.00438 Eigenvalues --- 0.00500 0.00755 0.01254 0.01528 0.01587 Eigenvalues --- 0.01655 0.01686 0.01782 0.01818 0.01826 Eigenvalues --- 0.01853 0.01946 0.01988 0.02003 0.02013 Eigenvalues --- 0.02077 0.02090 0.02106 0.02134 0.02147 Eigenvalues --- 0.02168 0.02263 0.02415 0.02422 0.02648 Eigenvalues --- 0.02769 0.03072 0.04189 0.04659 0.04848 Eigenvalues --- 0.05713 0.05721 0.05857 0.05885 0.05954 Eigenvalues --- 0.06212 0.06620 0.06899 0.07066 0.07206 Eigenvalues --- 0.07482 0.07544 0.07566 0.07579 0.07610 Eigenvalues --- 0.07683 0.08152 0.08297 0.08547 0.08960 Eigenvalues --- 0.09291 0.09343 0.09480 0.09621 0.09708 Eigenvalues --- 0.09718 0.09751 0.10182 0.15281 0.15511 Eigenvalues --- 0.15534 0.15698 0.15766 0.15792 0.15830 Eigenvalues --- 0.15865 0.15867 0.15909 0.15935 0.15946 Eigenvalues --- 0.15959 0.15967 0.15971 0.15982 0.15990 Eigenvalues --- 0.15993 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16004 0.16007 0.16014 0.16032 0.16051 Eigenvalues --- 0.16079 0.16244 0.16290 0.16858 0.17084 Eigenvalues --- 0.17803 0.20163 0.26853 0.34615 0.34626 Eigenvalues --- 0.34648 0.34701 0.34737 0.34767 0.34772 Eigenvalues --- 0.34783 0.34788 0.34797 0.34806 0.34809 Eigenvalues --- 0.34810 0.34836 0.34852 0.34856 0.34868 Eigenvalues --- 0.35003 0.35040 0.35081 0.35130 0.35686 Eigenvalues --- 0.35766 0.35875 0.35955 0.36198 0.36228 Eigenvalues --- 0.36389 0.38037 0.40061 0.40394 0.45770 Eigenvalues --- 0.45834 0.45895 0.45949 0.45967 0.45991 Eigenvalues --- 0.46023 0.46437 0.51995 0.53119 0.53271 Eigenvalues --- 0.53368 0.53373 0.53390 0.53407 0.53426 Eigenvalues --- 0.53438 0.53444 0.541671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.61584891D-08. Quartic linear search produced a step of 0.02719. Iteration 1 RMS(Cart)= 0.00021248 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00060 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00110 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00561 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01742 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03346 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02655 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00397 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00591 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00747 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01652 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02745 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01322 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01049 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00725 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01096 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00574 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01573 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00429 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02964 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02856 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01370 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00859 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00135 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01324 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01550 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00299 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00067 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00212 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00679 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02601 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00495 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00549 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00294 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02038 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00402 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00205 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00148 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00356 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01048 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01610 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01591 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00089 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00636 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00920 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01086 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00907 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03781 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01359 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00373 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03001 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02983 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00044 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01961 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00441 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00328 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02076 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00435 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01644 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00901 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00550 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00075 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00086 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00101 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00618 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01076 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01188 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00870 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00259 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00443 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 -0.00151 0.00000 0.00000 0.00000 22.02287 X55 -24.14125 -0.00016 0.00000 0.00000 0.00000 -24.14125 Y55 -9.01399 0.00239 0.00000 0.00000 0.00000 -9.01399 Z55 27.31221 -0.00013 0.00000 0.00000 0.00000 27.31221 X58 -23.79732 -0.01723 0.00000 0.00000 0.00000 -23.79732 Y58 -6.79923 -0.02638 0.00000 0.00000 0.00000 -6.79923 Z58 29.12257 0.01277 0.00000 0.00000 0.00000 29.12257 X59 -24.59857 0.00070 0.00000 0.00000 0.00000 -24.59857 Y59 -6.92396 -0.00029 0.00000 0.00000 0.00000 -6.92396 Z59 31.31276 0.00076 0.00000 0.00000 0.00000 31.31276 X60 -22.62947 0.01069 0.00000 0.00000 0.00000 -22.62947 Y60 -4.77345 0.02289 0.00000 0.00000 0.00000 -4.77345 Z60 28.20605 -0.00411 0.00000 0.00000 0.00000 28.20605 X62 -22.20806 0.00409 0.00000 0.00000 0.00000 -22.20806 Y62 -2.51900 -0.00326 0.00000 0.00000 0.00000 -2.51900 Z62 29.72728 -0.00133 0.00000 0.00000 0.00000 29.72728 X64 -19.38103 -0.00235 0.00000 0.00000 0.00000 -19.38103 Y64 -2.02768 -0.00745 0.00000 0.00000 0.00000 -2.02768 Z64 30.08444 0.01150 0.00000 0.00000 0.00000 30.08444 X67 -18.10925 -0.02441 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01497 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01384 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07220 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02311 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00293 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01366 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01266 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01034 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00032 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00738 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00345 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01751 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01715 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01350 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00639 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00486 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01142 0.00000 0.00000 0.00000 28.50841 X76 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2.08791 D92 3.08136 0.00085 0.00001 0.00009 0.00009 3.08145 D93 -0.05081 -0.00085 0.00001 0.00009 0.00009 -0.05071 D94 0.96007 0.00085 0.00001 0.00010 0.00010 0.96017 D95 -2.17210 -0.00085 0.00001 0.00010 0.00010 -2.17199 D96 0.04000 -0.00024 0.00000 0.00001 0.00001 0.04001 D97 -3.09190 -0.00222 0.00000 0.00001 0.00001 -3.09189 D98 -0.04349 -0.00266 0.00000 0.00000 0.00000 -0.04349 D99 3.04614 -0.00034 0.00000 -0.00001 -0.00001 3.04613 D100 -1.15479 -0.00064 0.00000 -0.00001 -0.00001 -1.15480 D101 0.95399 -0.00229 0.00000 -0.00001 -0.00001 0.95398 D102 0.94479 -0.00520 0.00000 0.00000 0.00000 0.94479 D103 2.98166 -0.00445 0.00000 0.00000 0.00000 2.98166 D104 2.97683 -0.00090 0.00000 0.00000 0.00000 2.97683 D105 -1.26948 -0.00016 0.00000 0.00000 0.00000 -1.26948 D106 0.85536 -0.00004 0.00000 0.00000 0.00000 0.85536 D107 -1.19210 0.00213 0.00000 0.00000 0.00000 -1.19209 D108 0.84477 0.00288 0.00000 0.00000 0.00000 0.84478 D109 -3.09659 -0.00076 0.00000 0.00000 0.00000 -3.09660 D110 0.00781 0.00474 0.00000 0.00000 0.00000 0.00781 D111 0.69322 -0.00116 0.00000 0.00000 0.00000 0.69322 D112 -2.38864 -0.00163 0.00000 0.00000 0.00000 -2.38864 D113 -1.32089 -0.00203 0.00000 0.00000 0.00000 -1.32090 D114 1.88043 -0.00250 0.00000 0.00000 0.00000 1.88043 D115 0.01635 0.00056 0.00000 0.00003 0.00003 0.01638 D116 -3.07042 0.00047 0.00000 0.00003 0.00003 -3.07039 D117 -3.07104 0.00194 0.00000 -0.00010 -0.00009 -3.07113 D118 0.31249 -0.00325 0.00000 -0.00010 -0.00009 0.31240 D119 2.38062 0.00896 0.00000 0.00001 0.00001 2.38063 D120 -1.11710 0.01901 0.00000 0.00001 0.00001 -1.11709 D121 -3.06894 -0.00012 0.00000 0.00009 0.00009 -3.06886 D122 0.00422 -0.00045 0.00000 0.00018 0.00018 0.00440 D123 3.06923 0.00023 0.00000 0.00010 0.00009 3.06932 D124 3.07823 0.00020 0.00000 -0.00002 -0.00002 3.07821 D125 3.07229 -0.00169 0.00000 -0.00009 -0.00009 3.07221 D126 -0.13841 0.00087 0.00000 -0.00011 -0.00011 -0.13852 D127 -0.00685 -0.00226 0.00003 -0.00032 -0.00029 -0.00714 D128 3.09626 0.00364 0.00003 -0.00032 -0.00029 3.09597 D129 1.17108 -0.00045 -0.00024 0.00048 0.00025 1.17133 D130 -3.01723 -0.00045 -0.00024 0.00050 0.00026 -3.01697 D131 -0.92554 -0.00045 -0.00024 0.00046 0.00022 -0.92532 D132 -2.00304 0.00045 -0.00027 0.00080 0.00053 -2.00251 D133 0.09183 0.00045 -0.00027 0.00082 0.00055 0.09238 D134 2.18352 0.00045 -0.00027 0.00077 0.00051 2.18403 D135 3.12999 -0.00062 0.00000 0.00000 0.00000 3.12999 D136 -0.01212 0.00105 0.00000 0.00000 0.00000 -0.01212 D137 3.13211 0.00061 0.00000 0.00000 0.00000 3.13211 D138 -3.13008 0.00047 0.00000 0.00000 0.00000 -3.13008 D139 0.00307 0.00000 0.00000 -0.00001 -0.00001 0.00307 D140 3.12879 0.00212 0.00000 -0.00001 -0.00001 3.12878 D141 -3.13251 -0.00195 0.00000 0.00000 0.00000 -3.13251 D142 -0.00451 0.00258 0.00000 -0.00001 -0.00001 -0.00451 D143 0.01345 0.00565 0.00000 0.00001 0.00001 0.01346 D144 -3.12765 -0.00109 0.00000 0.00001 0.00001 -3.12764 D145 3.14156 0.00204 0.00000 0.00000 0.00000 3.14156 D146 -0.00090 -0.02602 0.00000 0.00000 0.00000 -0.00090 D147 3.13544 0.01118 0.00000 0.00000 0.00000 3.13544 D148 -3.14112 -0.01120 0.00000 0.00000 0.00000 -3.14112 D149 -0.00652 -0.01208 0.00000 0.00000 0.00000 -0.00652 D150 3.12838 -0.00064 0.00000 0.00000 0.00000 3.12838 D151 -3.13520 -0.00117 0.00000 0.00000 0.00000 -3.13521 D152 -0.00625 0.00024 0.00000 0.00000 0.00000 -0.00625 D153 0.01318 -0.00002 0.00000 0.00000 0.00000 0.01318 D154 -3.12883 -0.00038 0.00000 0.00000 0.00000 -3.12883 D155 -0.92315 0.01004 0.00001 0.00007 0.00007 -0.92307 D156 1.23396 0.01004 0.00001 0.00007 0.00007 1.23403 D157 -2.96363 0.01004 0.00001 0.00009 0.00009 -2.96353 D158 3.02425 -0.01004 0.00001 0.00007 0.00007 3.02433 D159 -1.10183 -0.01004 0.00001 0.00007 0.00007 -1.10175 D160 0.98377 -0.01004 0.00001 0.00009 0.00009 0.98387 D161 -1.28501 0.00913 0.00001 0.00019 0.00020 -1.28480 D162 0.86646 0.00913 0.00001 0.00019 0.00020 0.86667 D163 2.91517 0.00913 0.00001 0.00018 0.00019 2.91536 D164 1.05308 -0.00913 0.00001 0.00019 0.00020 1.05328 D165 -3.07864 -0.00913 0.00001 0.00019 0.00020 -3.07843 D166 -1.02993 -0.00913 0.00001 0.00018 0.00019 -1.02974 D167 1.64397 0.00200 0.00001 0.00021 0.00022 1.64419 D168 -2.55301 -0.02940 0.00001 0.00021 0.00022 -2.55279 D169 -0.44137 0.02934 0.00001 0.00021 0.00022 -0.44114 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002469 0.001800 NO RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-7.970719D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.090698 5.556074 -2.610830 2 6 0 1.084145 5.529359 -2.181865 3 1 0 1.124407 5.252802 -1.131096 4 1 0 0.677846 6.542635 -2.279658 5 6 0 0.241089 4.593018 -3.045062 6 8 0 0.255866 4.695735 -4.278137 7 7 0 -0.429346 3.639735 -2.402988 8 1 0 -0.457558 3.648119 -1.386102 9 6 0 -1.277370 2.670620 -3.092268 10 1 0 -1.676869 3.150968 -3.993042 11 6 0 -0.463238 1.441955 -3.514390 12 1 0 -1.088563 0.718952 -4.050161 13 1 0 0.293783 1.781053 -4.229508 14 6 0 0.213769 0.759820 -2.339492 15 7 0 1.434267 1.163762 -1.990018 16 1 0 1.946777 1.906924 -2.448282 17 6 0 1.874823 0.487919 -0.896214 18 1 0 2.811690 0.626199 -0.380696 19 7 0 0.895461 -0.381172 -0.534980 20 6 0 -0.149762 -0.239706 -1.409527 21 1 0 -1.050489 -0.832220 -1.392255 22 6 0 -2.408296 2.260293 -2.156167 23 8 0 -2.467299 2.711358 -1.010882 24 7 0 -3.304042 1.410565 -2.643864 25 1 0 -3.186090 0.985191 -3.553504 26 6 0 -4.447380 0.961285 -1.860723 27 1 0 -4.308150 1.325371 -0.840703 28 1 0 -5.374812 1.409361 -2.244786 29 6 0 -4.564025 -0.556059 -1.904467 30 8 0 -3.905893 -1.216560 -2.706698 31 7 0 -5.419069 -1.084968 -1.035988 32 1 0 -6.034940 -0.504816 -0.471171 33 6 0 -5.756779 -2.507280 -0.971336 34 1 0 -5.442108 -2.975584 -1.907196 35 6 0 -5.141233 -3.197585 0.250026 36 1 0 -5.541045 -2.714305 1.147493 37 1 0 -5.468140 -4.244514 0.284380 38 6 0 -3.634035 -3.135879 0.250796 39 7 0 -2.945673 -4.181311 -0.207612 40 1 0 -3.349223 -5.049520 -0.537073 41 6 0 -1.612787 -3.923556 -0.175154 42 1 0 -0.831073 -4.600965 -0.479695 43 7 0 -1.451609 -2.673250 0.321855 44 6 0 -2.684292 -2.157157 0.594435 45 1 0 -2.833400 -1.169721 0.999139 46 6 0 -7.271698 -2.416564 -0.809902 47 8 0 -7.756283 -1.569338 -0.057029 48 7 0 -8.022716 -3.219313 -1.552533 49 1 0 -7.595327 -3.861821 -2.204390 50 6 0 -9.476353 -3.159587 -1.463129 51 1 0 -9.802222 -3.341131 -0.435620 52 1 0 -9.838433 -2.173452 -1.767954 53 1 0 -9.901412 -3.920944 -2.118941 54 1 0 -5.007147 2.667659 2.195997 55 6 0 -4.361942 3.462375 1.806633 56 1 0 -4.269121 3.368209 0.721667 57 1 0 -4.845802 4.413211 2.048150 58 6 0 -3.022797 3.407367 2.533362 59 8 0 -2.967157 3.564583 3.757944 60 7 0 -1.947868 3.196206 1.780852 61 1 0 -2.036378 3.115225 0.771249 62 6 0 -0.607674 3.137794 2.347837 63 1 0 -0.733034 3.342073 3.414280 64 6 0 0.012012 1.753639 2.144273 65 1 0 -0.025066 1.497610 1.083219 66 1 0 1.074016 1.756375 2.423356 67 6 0 -0.686959 0.678345 2.939399 68 7 0 -0.508927 -0.587931 2.575533 69 6 0 -1.251827 -1.420384 3.355701 70 1 0 -1.262312 -2.497749 3.332157 71 7 0 -1.921319 -0.653151 4.240957 72 1 0 -2.512336 -0.980422 4.993772 73 6 0 -1.593819 0.653858 4.017806 74 1 0 -2.049236 1.466294 4.566526 75 6 0 0.301019 4.168053 1.713087 76 8 0 0.529759 4.136304 0.493714 77 7 0 0.782032 5.103820 2.526181 78 1 0 0.522481 5.090384 3.502052 79 6 0 1.705925 6.126351 2.056183 80 1 0 1.212494 6.803050 1.351509 81 1 0 2.062152 6.700290 2.913051 82 1 0 2.559188 5.664029 1.552186 83 30 0 0.138586 -1.709447 0.924866 84 6 0 4.044382 -2.122058 0.365322 85 6 0 3.533130 -2.708693 -0.809242 86 6 0 4.334158 -2.728444 -1.946940 87 6 0 5.620370 -2.173989 -1.919019 88 6 0 6.198383 -1.569375 -0.778522 89 6 0 7.513807 -0.997048 -0.730771 90 6 0 7.962712 -0.426704 0.475283 91 6 0 7.162433 -0.401374 1.629543 92 6 0 5.874829 -0.965681 1.571856 93 6 0 5.369881 -1.552911 0.388694 94 7 0 8.391637 -1.018674 -1.983246 95 6 0 8.768406 -2.149086 -2.206050 96 6 0 7.892057 -0.184155 -2.895434 97 16 0 3.095318 -2.074588 1.790363 98 8 0 2.886699 -0.649511 2.192330 99 8 0 3.805552 -2.819830 2.876516 100 7 0 1.771894 -2.718718 1.526072 101 1 0 1.778459 -3.698930 1.789036 102 1 0 6.969125 -0.504621 -3.424226 103 1 0 7.680141 0.803314 -2.470407 104 1 0 8.630003 -0.014230 -3.700608 105 1 0 9.256472 -2.639058 -1.346419 106 1 0 8.033114 -2.922444 -2.570589 107 1 0 9.552421 -2.181405 -2.997267 108 1 0 5.273575 -0.951530 2.468684 109 1 0 7.529525 0.037993 2.550609 110 1 0 8.962544 0.000414 0.486622 111 1 0 6.186945 -2.237321 -2.835490 112 1 0 3.976297 -3.180108 -2.867470 113 1 0 2.540031 -3.139914 -0.802771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480248 0.0253553 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3298102653 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871672 A.U. after 5 cycles Convg = 0.4675D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001114 -0.000001962 -0.000001655 2 6 -0.001565343 -0.001820832 -0.005842745 3 1 -0.000003167 -0.000003433 -0.000000278 4 1 -0.000003187 -0.000000876 0.000001866 5 6 -0.013078240 0.035869795 -0.026758839 6 8 0.002253580 -0.007241042 0.006965491 7 7 0.015696288 -0.029224650 0.017518367 8 1 0.000000374 -0.000000358 0.000000428 9 6 -0.010527183 0.007513754 0.003245314 10 1 -0.000000148 -0.000000204 -0.000000214 11 6 0.015972092 0.001202060 0.005692638 12 1 0.000000131 -0.000000124 0.000000197 13 1 0.000000150 -0.000000292 -0.000000213 14 6 0.009774463 -0.045171997 -0.016050134 15 7 -0.000704162 0.036613338 0.027053263 16 1 -0.000000195 -0.000000295 -0.000000245 17 6 0.010214245 -0.034946094 0.005146265 18 1 0.000003335 0.000000539 -0.000000981 19 7 -0.000108668 0.001641437 0.006172243 20 6 -0.021225641 0.031045654 -0.036345856 21 1 -0.000004159 -0.000001259 0.000001678 22 6 -0.016238284 0.016905674 0.005472550 23 8 -0.001700473 -0.004550102 0.004346116 24 7 0.010108402 -0.025999914 -0.005438270 25 1 -0.000001274 0.000000323 -0.000000805 26 6 -0.004487568 0.004305467 -0.003490034 27 1 -0.000000139 -0.000000001 0.000000029 28 1 -0.000000489 0.000000221 0.000000175 29 6 0.003994585 0.020490811 -0.014927303 30 8 0.004152527 0.002970453 -0.000243994 31 7 0.003882464 -0.007540577 0.018888743 32 1 -0.000001840 -0.000001144 -0.000002644 33 6 -0.017482763 -0.001537670 -0.009580337 34 1 -0.000000081 -0.000000586 -0.000000797 35 6 -0.004624709 0.010259450 0.008000923 36 1 -0.000000287 0.000000014 -0.000000260 37 1 -0.000000105 0.000000056 0.000000094 38 6 -0.044788326 -0.012765552 0.004703694 39 7 0.037010677 0.027586409 -0.001034440 40 1 -0.000000007 -0.000000230 0.000000632 41 6 -0.027170393 0.000534321 0.004231960 42 1 -0.000000116 0.000000082 -0.000002855 43 7 0.023307957 0.002062580 -0.002176925 44 6 0.022063753 -0.032996078 -0.009029963 45 1 0.000000306 0.000000423 0.000001264 46 6 -0.007383137 -0.004785316 0.001606521 47 8 0.000726105 0.001037477 0.005894566 48 7 0.014073717 -0.011845972 -0.007141897 49 1 0.000000667 0.000000235 0.000002053 50 6 0.000837902 -0.003829341 -0.002121433 51 1 -0.000001075 0.000000487 -0.000000248 52 1 -0.000000548 -0.000001017 -0.000000947 53 1 -0.000000371 0.000000543 -0.000000167 54 1 0.000000408 -0.000000719 -0.000000084 55 6 0.000599777 0.002062287 0.000125413 56 1 0.000000800 -0.000000382 0.000000344 57 1 0.000000552 -0.000000250 0.000000930 58 6 -0.020020874 -0.024773815 0.012719009 59 8 0.002805463 -0.001193935 0.001477837 60 7 0.012705854 0.025356223 -0.012431541 61 1 -0.000000003 -0.000000631 0.000000984 62 6 0.003290956 -0.006114052 0.006896675 63 1 0.000000135 -0.000000706 -0.000000008 64 6 -0.001907112 -0.005310338 0.012172891 65 1 0.000000057 0.000000119 -0.000000279 66 1 -0.000000110 -0.000000401 -0.000000399 67 6 -0.025253984 -0.020040004 0.011513711 68 7 0.076293439 -0.025666842 -0.003949873 69 6 -0.021716798 0.021560087 -0.006923809 70 1 -0.000000714 -0.000005049 -0.000005686 71 7 0.003849119 0.002460669 0.001461790 72 1 -0.000000255 0.000002438 0.000002737 73 6 -0.017364792 0.018808979 -0.012799877 74 1 0.000000076 -0.000000666 0.000000065 75 6 0.002250070 -0.010068063 -0.018376239 76 8 0.002089693 0.000045095 0.006991086 77 7 -0.008050471 0.010870160 0.007228300 78 1 -0.000000037 -0.000002876 -0.000001281 79 6 -0.002670885 0.001693628 -0.000218925 80 1 0.000001960 -0.000001495 0.000000496 81 1 0.000000329 0.000001220 0.000001006 82 1 0.000000256 0.000001081 -0.000000062 83 30 -0.009004616 0.046687681 0.019441421 84 6 0.020401573 0.022011586 -0.042022442 85 6 -0.014644199 0.006043192 0.025875506 86 6 -0.001169050 0.025601773 -0.002344989 87 6 0.011122444 -0.014642169 -0.015739903 88 6 0.001669254 -0.006389261 -0.001438244 89 6 -0.008295871 0.009443935 0.003465486 90 6 0.013971073 0.007981334 -0.025319743 91 6 0.010940003 -0.028471501 -0.012312210 92 6 -0.010977357 0.026534518 0.013925033 93 6 -0.006493004 -0.003155583 0.011410406 94 7 -0.256211577 -0.061246415 0.110473877 95 6 0.298433090 0.044798458 0.003900720 96 6 -0.047675228 0.006272334 -0.095698941 97 16 -0.052602183 0.069723293 0.104334536 98 8 0.003268358 -0.000638474 -0.024998475 99 8 0.008757874 0.000451968 -0.020616250 100 7 0.028627012 -0.116471170 -0.042968008 101 1 0.000001466 0.000004575 -0.000001690 102 1 0.000000449 -0.000004129 -0.000002909 103 1 -0.000001306 0.000000455 0.000000101 104 1 0.000001098 0.000001961 -0.000002028 105 1 0.000001977 0.000002585 0.000005078 106 1 0.000002723 -0.000002637 -0.000000276 107 1 0.000002738 0.000005623 -0.000004665 108 1 0.000000379 0.000000527 -0.000000484 109 1 0.000000531 -0.000000300 -0.000000647 110 1 0.000000003 -0.000000545 -0.000000421 111 1 -0.000000242 -0.000000512 0.000000542 112 1 -0.000000348 0.000000220 0.000000731 113 1 -0.000000501 0.000000234 0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.298433090 RMS 0.028083389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298524797 RMS 0.022109809 Search for a local minimum. Step number 52 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Trust test= 1.31D+00 RLast= 4.01D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00022 0.00041 0.00168 0.00427 Eigenvalues --- 0.00604 0.00789 0.01082 0.01566 0.01645 Eigenvalues --- 0.01678 0.01707 0.01783 0.01817 0.01826 Eigenvalues --- 0.01847 0.01946 0.01988 0.02004 0.02014 Eigenvalues --- 0.02048 0.02081 0.02091 0.02118 0.02146 Eigenvalues --- 0.02152 0.02262 0.02392 0.02417 0.02443 Eigenvalues --- 0.02761 0.02983 0.04190 0.04661 0.04847 Eigenvalues --- 0.05713 0.05722 0.05857 0.05885 0.05953 Eigenvalues --- 0.06213 0.06617 0.06938 0.07068 0.07452 Eigenvalues --- 0.07482 0.07543 0.07566 0.07611 0.07613 Eigenvalues --- 0.07816 0.08155 0.08278 0.08383 0.08940 Eigenvalues --- 0.09291 0.09343 0.09480 0.09621 0.09709 Eigenvalues --- 0.09718 0.09746 0.10186 0.15236 0.15512 Eigenvalues --- 0.15552 0.15698 0.15763 0.15789 0.15831 Eigenvalues --- 0.15865 0.15898 0.15929 0.15944 0.15957 Eigenvalues --- 0.15964 0.15966 0.15971 0.15981 0.15990 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16010 0.16013 0.16032 0.16055 Eigenvalues --- 0.16082 0.16135 0.16671 0.16884 0.17032 Eigenvalues --- 0.17895 0.20350 0.26853 0.34600 0.34615 Eigenvalues --- 0.34658 0.34698 0.34741 0.34770 0.34778 Eigenvalues --- 0.34786 0.34793 0.34799 0.34807 0.34809 Eigenvalues --- 0.34825 0.34837 0.34852 0.34867 0.34883 Eigenvalues --- 0.35003 0.35041 0.35057 0.35116 0.35703 Eigenvalues --- 0.35870 0.35896 0.35956 0.36198 0.36228 Eigenvalues --- 0.36385 0.37877 0.40207 0.41245 0.45776 Eigenvalues --- 0.45833 0.45895 0.45949 0.45967 0.45993 Eigenvalues --- 0.46022 0.46436 0.51930 0.53106 0.53273 Eigenvalues --- 0.53369 0.53375 0.53395 0.53406 0.53427 Eigenvalues --- 0.53438 0.53450 0.543881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.32610. Iteration 1 RMS(Cart)= 0.00030802 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00060 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00110 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00561 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01742 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03346 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02655 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00397 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00591 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00747 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01652 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02745 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01322 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01049 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00725 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01096 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00574 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01573 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00429 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02964 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02856 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01370 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00859 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00136 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01324 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01550 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00299 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00067 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00212 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00679 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02601 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00495 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00549 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00294 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02038 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00402 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00205 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00148 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00356 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01048 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01610 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01591 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00089 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00636 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00920 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01086 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00907 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03781 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01359 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00373 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03001 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02983 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00044 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01961 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00441 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00328 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02076 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00435 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01644 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00901 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00550 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00075 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00086 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00101 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00618 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01076 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01189 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00870 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00259 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00443 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 -0.00151 0.00000 0.00000 0.00000 22.02287 X55 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0.00000 -11.77866 Y92 7.37938 0.02667 0.00000 0.00000 0.00000 7.37938 Z92 32.09322 0.01500 0.00000 0.00000 0.00000 32.09322 X93 -10.41806 -0.00596 0.00000 0.00000 0.00000 -10.41806 Y93 6.47042 -0.00255 0.00000 0.00000 0.00000 6.47042 Z93 29.98051 0.01149 0.00000 0.00000 0.00000 29.98051 X94 -9.03667 -0.23961 0.00000 0.00000 0.00000 -9.03667 Y94 12.78211 -0.05628 0.00000 0.00000 0.00000 12.78211 Z94 26.52042 0.12181 0.00000 0.00000 0.00000 26.52042 X95 -6.75766 0.29852 0.00000 0.00000 0.00000 -6.75766 Y95 12.96352 0.04660 0.00000 0.00000 0.00000 12.96352 Z95 26.66404 0.00030 0.00000 0.00000 0.00000 26.66404 X96 -10.33491 -0.04974 0.00000 0.00000 0.00000 -10.33491 Y96 12.51377 0.00195 0.00000 0.00000 0.00000 12.51377 Z96 24.37747 -0.09391 0.00000 0.00000 0.00000 24.37747 X97 -11.07380 -0.05098 0.00000 0.00000 0.00000 -11.07380 Y97 1.75556 0.07768 0.00000 0.00000 0.00000 1.75556 Z97 31.93070 0.07611 0.00000 0.00000 0.00000 31.93070 X98 -13.88760 0.00355 0.00000 0.00000 0.00000 -13.88760 Y98 1.97854 -0.00341 0.00000 0.00000 0.00000 1.97854 Z98 32.06298 -0.01431 0.00000 0.00000 0.00000 32.06298 X99 -9.92295 -0.00023 0.00000 0.00000 0.00000 -9.92295 Y99 2.40562 -0.00331 0.00000 0.00000 0.00000 2.40562 Z99 34.43081 -0.01550 0.00000 0.00000 0.00000 34.43081 X100 -10.36704 0.03223 0.00000 0.00000 0.00000 -10.36704 Y100 -0.88817 -0.10279 0.00000 0.00000 0.00000 -0.88817 Z100 31.22583 -0.02467 0.00000 0.00000 0.00000 31.22583 R1 2.06826 0.00000 0.00000 -0.00002 -0.00002 2.06824 R2 2.05470 0.00000 0.00000 0.00001 0.00001 2.05471 R3 2.07127 0.00000 0.00000 0.00001 0.00002 2.07129 R4 1.92244 0.00000 0.00000 0.00000 0.00000 1.92244 R5 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 R6 2.07079 0.00000 0.00000 0.00000 0.00000 2.07080 R7 2.06963 0.00000 0.00000 0.00000 0.00000 2.06963 R8 1.91317 0.00000 0.00000 0.00000 0.00000 1.91317 R9 2.03758 0.00000 0.00000 0.00000 0.00000 2.03758 R10 2.03765 0.00000 0.00000 0.00000 0.00000 2.03765 R11 3.54785 -0.00251 0.00000 0.00000 0.00000 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-0.02602 0.00000 0.00000 0.00000 -0.00090 D147 3.13544 0.01118 0.00000 0.00000 0.00000 3.13544 D148 -3.14112 -0.01120 0.00000 0.00000 0.00000 -3.14112 D149 -0.00652 -0.01208 0.00000 0.00000 0.00000 -0.00652 D150 3.12838 -0.00064 0.00000 0.00000 0.00000 3.12838 D151 -3.13521 -0.00117 0.00000 0.00000 0.00000 -3.13521 D152 -0.00625 0.00024 0.00000 0.00000 0.00000 -0.00625 D153 0.01318 -0.00002 0.00000 0.00000 0.00000 0.01318 D154 -3.12883 -0.00038 0.00000 0.00000 0.00000 -3.12883 D155 -0.92307 0.01004 0.00002 -0.00010 -0.00007 -0.92314 D156 1.23403 0.01004 0.00002 -0.00009 -0.00007 1.23396 D157 -2.96353 0.01004 0.00003 -0.00009 -0.00006 -2.96359 D158 3.02433 -0.01005 0.00002 -0.00010 -0.00007 3.02426 D159 -1.10175 -0.01004 0.00002 -0.00009 -0.00007 -1.10182 D160 0.98387 -0.01004 0.00003 -0.00009 -0.00006 0.98381 D161 -1.28480 0.00913 0.00007 0.00009 0.00016 -1.28464 D162 0.86667 0.00913 0.00007 0.00009 0.00016 0.86682 D163 2.91536 0.00913 0.00006 0.00009 0.00015 2.91551 D164 1.05328 -0.00913 0.00007 0.00009 0.00016 1.05344 D165 -3.07843 -0.00913 0.00007 0.00009 0.00016 -3.07828 D166 -1.02974 -0.00913 0.00006 0.00009 0.00015 -1.02959 D167 1.64419 0.00200 0.00007 -0.00020 -0.00013 1.64406 D168 -2.55279 -0.02940 0.00007 -0.00020 -0.00013 -2.55292 D169 -0.44114 0.02934 0.00007 -0.00020 -0.00013 -0.44127 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002257 0.001800 NO RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-4.827442D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.090262 5.557278 -2.611747 2 6 0 1.084143 5.529358 -2.181869 3 1 0 1.125518 5.251966 -1.131359 4 1 0 0.676885 6.542384 -2.278338 5 6 0 0.241087 4.593015 -3.045065 6 8 0 0.255865 4.695732 -4.278141 7 7 0 -0.429347 3.639732 -2.402991 8 1 0 -0.457545 3.648110 -1.386103 9 6 0 -1.277371 2.670617 -3.092269 10 1 0 -1.676871 3.150963 -3.993044 11 6 0 -0.463238 1.441952 -3.514391 12 1 0 -1.088566 0.718946 -4.050155 13 1 0 0.293780 1.781044 -4.229514 14 6 0 0.213769 0.759818 -2.339493 15 7 0 1.434267 1.163761 -1.990019 16 1 0 1.946787 1.906906 -2.448300 17 6 0 1.874823 0.487919 -0.896215 18 1 0 2.811714 0.626158 -0.380727 19 7 0 0.895462 -0.381172 -0.534979 20 6 0 -0.149762 -0.239708 -1.409527 21 1 0 -1.050520 -0.832170 -1.392209 22 6 0 -2.408296 2.260289 -2.156168 23 8 0 -2.467300 2.711356 -1.010884 24 7 0 -3.304042 1.410561 -2.643865 25 1 0 -3.186115 0.985231 -3.553528 26 6 0 -4.447380 0.961281 -1.860723 27 1 0 -4.308146 1.325369 -0.840704 28 1 0 -5.374812 1.409361 -2.244782 29 6 0 -4.564024 -0.556063 -1.904466 30 8 0 -3.905892 -1.216564 -2.706697 31 7 0 -5.419068 -1.084972 -1.035987 32 1 0 -6.034958 -0.504818 -0.471190 33 6 0 -5.756778 -2.507284 -0.971333 34 1 0 -5.442108 -2.975588 -1.907193 35 6 0 -5.141231 -3.197587 0.250029 36 1 0 -5.541043 -2.714305 1.147495 37 1 0 -5.468139 -4.244515 0.284386 38 6 0 -3.634033 -3.135881 0.250799 39 7 0 -2.945670 -4.181313 -0.207609 40 1 0 -3.349221 -5.049523 -0.537066 41 6 0 -1.612784 -3.923557 -0.175151 42 1 0 -0.831074 -4.600956 -0.479724 43 7 0 -1.451607 -2.673251 0.321858 44 6 0 -2.684290 -2.157158 0.594437 45 1 0 -2.833392 -1.169728 0.999158 46 6 0 -7.271696 -2.416569 -0.809900 47 8 0 -7.756281 -1.569342 -0.057027 48 7 0 -8.022714 -3.219319 -1.552529 49 1 0 -7.595323 -3.861761 -2.204449 50 6 0 -9.476351 -3.159593 -1.463125 51 1 0 -9.802110 -3.340202 -0.435425 52 1 0 -9.838557 -2.173775 -1.768848 53 1 0 -9.901392 -3.921595 -2.118199 54 1 0 -5.007142 2.667649 2.195987 55 6 0 -4.361943 3.462374 1.806631 56 1 0 -4.269122 3.368217 0.721665 57 1 0 -4.845811 4.413203 2.048160 58 6 0 -3.022797 3.407367 2.533360 59 8 0 -2.967157 3.564584 3.757942 60 7 0 -1.947868 3.196206 1.780850 61 1 0 -2.036380 3.115228 0.771247 62 6 0 -0.607675 3.137795 2.347835 63 1 0 -0.733038 3.342072 3.414278 64 6 0 0.012013 1.753640 2.144272 65 1 0 -0.025065 1.497612 1.083218 66 1 0 1.074017 1.756377 2.423353 67 6 0 -0.686958 0.678347 2.939399 68 7 0 -0.508926 -0.587930 2.575534 69 6 0 -1.251825 -1.420383 3.355702 70 1 0 -1.262401 -2.497744 3.332088 71 7 0 -1.921318 -0.653149 4.240958 72 1 0 -2.512291 -0.980423 4.993806 73 6 0 -1.593818 0.653860 4.017806 74 1 0 -2.049237 1.466294 4.566529 75 6 0 0.301018 4.168054 1.713084 76 8 0 0.529758 4.136304 0.493711 77 7 0 0.782030 5.103822 2.526177 78 1 0 0.522468 5.090380 3.502044 79 6 0 1.705923 6.126353 2.056178 80 1 0 1.212737 6.802370 1.350690 81 1 0 2.061296 6.701000 2.912926 82 1 0 2.559756 5.664044 1.553119 83 30 0 0.138588 -1.709447 0.924868 84 6 0 4.044384 -2.122057 0.365324 85 6 0 3.533132 -2.708692 -0.809240 86 6 0 4.334160 -2.728444 -1.946938 87 6 0 5.620371 -2.173988 -1.919018 88 6 0 6.198385 -1.569373 -0.778522 89 6 0 7.513809 -0.997046 -0.730770 90 6 0 7.962713 -0.426700 0.475282 91 6 0 7.162434 -0.401370 1.629543 92 6 0 5.874831 -0.965678 1.571856 93 6 0 5.369882 -1.552909 0.388695 94 7 0 8.391638 -1.018672 -1.983246 95 6 0 8.768407 -2.149084 -2.206048 96 6 0 7.892058 -0.184154 -2.895435 97 16 0 3.095320 -2.074586 1.790365 98 8 0 2.886700 -0.649508 2.192330 99 8 0 3.805554 -2.819827 2.876519 100 7 0 1.771896 -2.718716 1.526074 101 1 0 1.778501 -3.698952 1.788927 102 1 0 6.969037 -0.504541 -3.424124 103 1 0 7.680288 0.803367 -2.470444 104 1 0 8.629951 -0.014356 -3.700685 105 1 0 9.256542 -2.639032 -1.346433 106 1 0 8.033114 -2.922464 -2.570521 107 1 0 9.552384 -2.181406 -2.997309 108 1 0 5.273577 -0.951527 2.468684 109 1 0 7.529525 0.037997 2.550609 110 1 0 8.962544 0.000419 0.486620 111 1 0 6.186947 -2.237325 -2.835488 112 1 0 3.976299 -3.180111 -2.867466 113 1 0 2.540033 -3.139911 -0.802778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480248 0.0253553 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3297833127 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871673 A.U. after 5 cycles Convg = 0.4558D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001649 -0.000002354 -0.000002966 2 6 -0.001567883 -0.001826126 -0.005835238 3 1 -0.000003669 -0.000002718 -0.000001009 4 1 -0.000002988 -0.000000147 0.000000473 5 6 -0.013071204 0.035879473 -0.026759510 6 8 0.002251991 -0.007244740 0.006963906 7 7 0.015695500 -0.029225822 0.017518708 8 1 0.000000584 -0.000000231 0.000000261 9 6 -0.010529064 0.007512914 0.003244835 10 1 -0.000000060 -0.000000306 -0.000000054 11 6 0.015972217 0.001201255 0.005693041 12 1 -0.000000038 -0.000000070 0.000000160 13 1 -0.000000085 -0.000000138 0.000000026 14 6 0.009774108 -0.045171975 -0.016049874 15 7 -0.000702641 0.036613857 0.027052775 16 1 -0.000000402 -0.000000187 -0.000000053 17 6 0.010217019 -0.034945181 0.005144923 18 1 0.000001543 0.000000351 -0.000000572 19 7 -0.000109532 0.001640813 0.006172262 20 6 -0.021229254 0.031044995 -0.036344505 21 1 -0.000001692 -0.000000665 0.000000559 22 6 -0.016238948 0.016905351 0.005471777 23 8 -0.001699730 -0.004549954 0.004346577 24 7 0.010107568 -0.025999694 -0.005438476 25 1 -0.000000512 0.000000251 -0.000000246 26 6 -0.004487869 0.004305754 -0.003490247 27 1 0.000000073 -0.000000051 0.000000140 28 1 -0.000000212 0.000000176 0.000000050 29 6 0.003995010 0.020490952 -0.014928251 30 8 0.004152340 0.002970343 -0.000243386 31 7 0.003881558 -0.007541638 0.018888694 32 1 -0.000001560 -0.000000229 -0.000001904 33 6 -0.017482142 -0.001538026 -0.009580241 34 1 -0.000000051 -0.000000595 -0.000000533 35 6 -0.004625027 0.010259304 0.008001211 36 1 -0.000000228 0.000000117 -0.000000230 37 1 0.000000000 0.000000139 -0.000000072 38 6 -0.044788334 -0.012765930 0.004703930 39 7 0.037010362 0.027586446 -0.001034719 40 1 -0.000000070 -0.000000175 0.000000386 41 6 -0.027170388 0.000534220 0.004230585 42 1 -0.000000149 0.000000108 -0.000001728 43 7 0.023308508 0.002062818 -0.002177020 44 6 0.022063825 -0.032995755 -0.009028881 45 1 0.000000020 -0.000000057 0.000000619 46 6 -0.007384821 -0.004784722 0.001603796 47 8 0.000726251 0.001037666 0.005895534 48 7 0.014074416 -0.011846224 -0.007139272 49 1 0.000000696 -0.000000270 0.000001447 50 6 0.000837905 -0.003829063 -0.002123287 51 1 -0.000000706 0.000000116 0.000000012 52 1 -0.000000305 -0.000000412 -0.000000348 53 1 -0.000000216 0.000000180 -0.000000035 54 1 0.000000319 -0.000000406 -0.000000067 55 6 0.000600334 0.002061535 0.000126013 56 1 0.000000513 -0.000000181 0.000000119 57 1 0.000000387 -0.000000088 0.000000591 58 6 -0.020020937 -0.024773607 0.012718979 59 8 0.002805499 -0.001194024 0.001477895 60 7 0.012705874 0.025355592 -0.012431133 61 1 0.000000323 -0.000000485 0.000000421 62 6 0.003289880 -0.006115471 0.006896041 63 1 0.000000031 -0.000000290 -0.000000112 64 6 -0.001907314 -0.005310028 0.012172628 65 1 0.000000134 -0.000000008 -0.000000280 66 1 -0.000000080 -0.000000301 -0.000000210 67 6 -0.025255031 -0.020039632 0.011514655 68 7 0.076294729 -0.025668886 -0.003951431 69 6 -0.021718103 0.021558571 -0.006925723 70 1 -0.000000017 -0.000002455 -0.000002980 71 7 0.003849742 0.002460786 0.001462133 72 1 -0.000000350 0.000001169 0.000001289 73 6 -0.017364910 0.018810003 -0.012799157 74 1 0.000000202 0.000000078 0.000000272 75 6 0.002251433 -0.010065719 -0.018377251 76 8 0.002089327 0.000045757 0.006991758 77 7 -0.008050816 0.010867055 0.007228193 78 1 0.000000409 -0.000000444 -0.000000137 79 6 -0.002669811 0.001693423 -0.000219462 80 1 0.000000996 -0.000000585 0.000000178 81 1 0.000000260 0.000000561 0.000000503 82 1 0.000000315 0.000000272 -0.000000187 83 30 -0.009004567 0.046687695 0.019441604 84 6 0.020401814 0.022011768 -0.042022148 85 6 -0.014644292 0.006044038 0.025874584 86 6 -0.001169288 0.025602299 -0.002344277 87 6 0.011122896 -0.014642470 -0.015739573 88 6 0.001669395 -0.006389023 -0.001438733 89 6 -0.008296527 0.009445065 0.003465773 90 6 0.013971091 0.007980782 -0.025320023 91 6 0.010940240 -0.028471453 -0.012312576 92 6 -0.010977129 0.026534922 0.013924812 93 6 -0.006492612 -0.003155249 0.011409796 94 7 -0.256210488 -0.061245908 0.110470737 95 6 0.298435149 0.044802678 0.003905552 96 6 -0.047678276 0.006271267 -0.095699560 97 16 -0.052602433 0.069723216 0.104335350 98 8 0.003269053 -0.000639895 -0.024998529 99 8 0.008757954 0.000452676 -0.020616834 100 7 0.028622694 -0.116468331 -0.042970721 101 1 0.000004923 0.000001702 0.000001033 102 1 0.000000697 -0.000002466 -0.000002010 103 1 0.000000212 -0.000000109 0.000000134 104 1 0.000000614 0.000001283 -0.000001074 105 1 0.000000686 0.000001106 0.000002143 106 1 0.000003825 -0.000004263 -0.000001202 107 1 0.000001680 0.000003420 -0.000003627 108 1 0.000000103 -0.000000015 0.000000002 109 1 0.000000208 -0.000000094 -0.000000156 110 1 -0.000000032 -0.000000204 -0.000000303 111 1 -0.000000210 -0.000000371 0.000000387 112 1 -0.000000155 0.000000076 0.000000249 113 1 -0.000000627 -0.000000480 0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.298435149 RMS 0.028083451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298525589 RMS 0.022109827 Search for a local minimum. Step number 53 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Trust test= 1.33D+00 RLast= 5.18D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00020 0.00042 0.00169 0.00413 Eigenvalues --- 0.00558 0.00790 0.01032 0.01557 0.01628 Eigenvalues --- 0.01675 0.01691 0.01783 0.01818 0.01826 Eigenvalues --- 0.01840 0.01943 0.01946 0.01992 0.02004 Eigenvalues --- 0.02014 0.02080 0.02091 0.02118 0.02146 Eigenvalues --- 0.02176 0.02272 0.02349 0.02419 0.02436 Eigenvalues --- 0.02761 0.02993 0.04190 0.04660 0.04845 Eigenvalues --- 0.05714 0.05722 0.05856 0.05884 0.05954 Eigenvalues --- 0.06213 0.06618 0.06958 0.07064 0.07303 Eigenvalues --- 0.07482 0.07543 0.07566 0.07612 0.07636 Eigenvalues --- 0.07702 0.08111 0.08215 0.08363 0.08956 Eigenvalues --- 0.09293 0.09343 0.09480 0.09621 0.09709 Eigenvalues --- 0.09718 0.09746 0.10182 0.15282 0.15514 Eigenvalues --- 0.15585 0.15699 0.15754 0.15790 0.15829 Eigenvalues --- 0.15865 0.15896 0.15924 0.15948 0.15949 Eigenvalues --- 0.15964 0.15967 0.15973 0.15981 0.15983 Eigenvalues --- 0.15992 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16007 0.16016 0.16033 0.16075 Eigenvalues --- 0.16084 0.16093 0.16593 0.16856 0.17084 Eigenvalues --- 0.17882 0.20134 0.26850 0.34571 0.34615 Eigenvalues --- 0.34651 0.34692 0.34745 0.34763 0.34778 Eigenvalues --- 0.34786 0.34789 0.34798 0.34808 0.34809 Eigenvalues --- 0.34816 0.34836 0.34852 0.34857 0.34870 Eigenvalues --- 0.35002 0.35024 0.35041 0.35113 0.35704 Eigenvalues --- 0.35874 0.35913 0.35955 0.36198 0.36228 Eigenvalues --- 0.36389 0.38110 0.40222 0.40878 0.45768 Eigenvalues --- 0.45829 0.45895 0.45950 0.45967 0.45986 Eigenvalues --- 0.46019 0.46436 0.52450 0.53098 0.53271 Eigenvalues --- 0.53369 0.53376 0.53399 0.53405 0.53427 Eigenvalues --- 0.53438 0.53459 0.541451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.50707. Iteration 1 RMS(Cart)= 0.00034223 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00060 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00110 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00560 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01741 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03346 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02655 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00397 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00592 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00747 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01653 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02745 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01322 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01049 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00724 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01096 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00574 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01573 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00429 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02964 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02856 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01370 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00858 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00136 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01324 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01550 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00299 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00067 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00212 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00679 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02601 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00495 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00549 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00294 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02038 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00402 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00204 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00148 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00356 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01048 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01610 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01591 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00089 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00636 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00920 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01086 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00907 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03781 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01359 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00373 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03001 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02983 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00044 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01961 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00441 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00328 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02076 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00435 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01644 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00901 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00550 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00075 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00086 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00101 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00618 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01076 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01189 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00870 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00259 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00443 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 -0.00151 0.00000 0.00000 0.00000 22.02287 X55 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-18.10925 -0.02441 0.00000 0.00000 0.00000 -18.10925 Y67 -4.01567 -0.01497 0.00000 0.00000 0.00000 -4.01567 Z67 31.68504 0.01384 0.00000 0.00000 0.00000 31.68504 X68 -15.60914 0.07221 0.00000 0.00000 0.00000 -15.60914 Y68 -4.22543 -0.02311 0.00000 0.00000 0.00000 -4.22543 Z68 31.55276 0.00293 0.00000 0.00000 0.00000 31.55276 X69 -14.78333 -0.01366 0.00000 0.00000 0.00000 -14.78333 Y69 -6.16996 0.01266 0.00000 0.00000 0.00000 -6.16996 Z69 33.02107 -0.01034 0.00000 0.00000 0.00000 33.02107 X71 -16.83179 -0.00031 0.00000 0.00000 0.00000 -16.83179 Y71 -7.22253 0.00738 0.00000 0.00000 0.00000 -7.22253 Z71 34.11523 -0.00345 0.00000 0.00000 0.00000 34.11523 X73 -18.92939 -0.01751 0.00000 0.00000 0.00000 -18.92939 Y73 -5.93374 0.01716 0.00000 0.00000 0.00000 -5.93374 Z73 33.34044 -0.01350 0.00000 0.00000 0.00000 33.34044 X75 -23.38158 0.00639 0.00000 0.00000 0.00000 -23.38158 Y75 -0.21354 -0.00486 0.00000 0.00000 0.00000 -0.21354 Z75 28.50841 -0.01142 0.00000 0.00000 0.00000 28.50841 X76 -22.68616 0.00057 0.00000 0.00000 0.00000 -22.68616 Y76 0.48566 -0.00130 0.00000 0.00000 0.00000 0.48566 Z76 26.38058 0.00605 0.00000 0.00000 0.00000 26.38058 X77 -25.21084 -0.01077 0.00000 0.00000 0.00000 -25.21084 Y77 0.91463 0.00871 0.00000 0.00000 0.00000 0.91463 Z77 29.81043 0.00435 0.00000 0.00000 0.00000 29.81043 X79 -26.43727 -0.00259 0.00000 0.00000 0.00000 -26.43727 Y79 3.20309 0.00203 0.00000 0.00000 0.00000 3.20309 Z79 28.89958 0.00052 0.00000 0.00000 0.00000 28.89958 X83 -12.59691 -0.00092 0.00000 0.00000 0.00000 -12.59691 Y83 -3.19742 0.02769 0.00000 0.00000 0.00000 -3.19742 Z83 29.18871 0.01156 0.00000 0.00000 0.00000 29.18871 X84 -9.95319 0.02194 0.00000 0.00000 0.00000 -9.95319 Y84 3.80024 0.02043 0.00000 0.00000 0.00000 3.80024 Z84 29.68571 -0.04034 0.00000 0.00000 0.00000 29.68571 X85 -8.60014 -0.01499 0.00000 0.00000 0.00000 -8.60014 Y85 2.87805 0.00917 0.00000 0.00000 0.00000 2.87805 Z85 27.58622 0.02626 0.00000 0.00000 0.00000 27.58622 X86 -7.71953 -0.00004 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0.00781 0.00474 0.00000 0.00000 0.00000 0.00781 D111 0.69322 -0.00116 0.00000 0.00000 0.00000 0.69322 D112 -2.38864 -0.00163 0.00000 0.00000 0.00000 -2.38864 D113 -1.32090 -0.00203 0.00000 0.00000 0.00000 -1.32090 D114 1.88043 -0.00250 0.00000 0.00000 0.00000 1.88043 D115 0.01638 0.00056 0.00000 -0.00002 -0.00002 0.01636 D116 -3.07040 0.00047 0.00000 -0.00002 -0.00002 -3.07041 D117 -3.07127 0.00195 -0.00007 -0.00004 -0.00011 -3.07138 D118 0.31227 -0.00325 -0.00007 -0.00004 -0.00011 0.31216 D119 2.38062 0.00896 -0.00001 -0.00001 -0.00002 2.38061 D120 -1.11710 0.01901 -0.00001 -0.00001 -0.00002 -1.11712 D121 -3.06879 -0.00012 0.00003 0.00001 0.00004 -3.06874 D122 0.00460 -0.00045 0.00010 0.00005 0.00015 0.00475 D123 3.06945 0.00022 0.00007 0.00004 0.00011 3.06956 D124 3.07821 0.00020 0.00000 0.00002 0.00002 3.07823 D125 3.07214 -0.00169 -0.00003 -0.00001 -0.00004 3.07210 D126 -0.13858 0.00088 -0.00003 0.00000 -0.00003 -0.13861 D127 -0.00714 -0.00226 0.00000 -0.00025 -0.00025 -0.00740 D128 3.09596 0.00364 0.00000 -0.00025 -0.00025 3.09571 D129 1.17027 -0.00045 -0.00054 0.00200 0.00147 1.17173 D130 -3.01805 -0.00045 -0.00055 0.00207 0.00152 -3.01653 D131 -0.92639 -0.00045 -0.00054 0.00202 0.00148 -0.92490 D132 -2.00356 0.00045 -0.00054 0.00225 0.00172 -2.00184 D133 0.09130 0.00045 -0.00054 0.00232 0.00177 0.09308 D134 2.18297 0.00045 -0.00054 0.00227 0.00173 2.18470 D135 3.13000 -0.00062 0.00000 0.00000 0.00000 3.13000 D136 -0.01212 0.00105 0.00000 0.00000 0.00000 -0.01211 D137 3.13210 0.00061 0.00000 0.00000 0.00000 3.13210 D138 -3.13009 0.00047 0.00000 0.00000 0.00000 -3.13009 D139 0.00306 0.00000 0.00000 0.00000 0.00000 0.00305 D140 3.12877 0.00212 0.00000 0.00000 0.00000 3.12877 D141 -3.13251 -0.00195 0.00000 0.00000 0.00000 -3.13251 D142 -0.00451 0.00258 0.00000 0.00000 0.00000 -0.00451 D143 0.01347 0.00565 0.00000 0.00000 0.00000 0.01346 D144 -3.12763 -0.00109 0.00000 0.00000 0.00000 -3.12763 D145 3.14156 0.00204 0.00000 0.00000 0.00000 3.14157 D146 -0.00090 -0.02602 0.00000 0.00000 0.00000 -0.00090 D147 3.13544 0.01118 0.00000 0.00000 0.00000 3.13544 D148 -3.14112 -0.01120 0.00000 0.00000 0.00000 -3.14113 D149 -0.00652 -0.01208 0.00000 0.00000 0.00000 -0.00652 D150 3.12838 -0.00064 0.00000 0.00000 0.00000 3.12838 D151 -3.13521 -0.00117 0.00000 0.00000 0.00000 -3.13520 D152 -0.00625 0.00024 0.00000 0.00000 0.00000 -0.00625 D153 0.01318 -0.00002 0.00000 0.00000 0.00000 0.01318 D154 -3.12883 -0.00038 0.00000 0.00000 0.00000 -3.12883 D155 -0.92314 0.01004 -0.00004 -0.00008 -0.00011 -0.92326 D156 1.23396 0.01004 -0.00004 -0.00007 -0.00011 1.23385 D157 -2.96359 0.01004 -0.00003 -0.00008 -0.00011 -2.96370 D158 3.02426 -0.01004 -0.00004 -0.00008 -0.00011 3.02414 D159 -1.10182 -0.01004 -0.00004 -0.00007 -0.00011 -1.10193 D160 0.98381 -0.01004 -0.00003 -0.00008 -0.00011 0.98370 D161 -1.28464 0.00913 0.00008 -0.00003 0.00005 -1.28459 D162 0.86682 0.00913 0.00008 -0.00003 0.00005 0.86688 D163 2.91551 0.00913 0.00008 -0.00003 0.00005 2.91556 D164 1.05344 -0.00913 0.00008 -0.00003 0.00005 1.05349 D165 -3.07828 -0.00913 0.00008 -0.00003 0.00005 -3.07822 D166 -1.02959 -0.00913 0.00008 -0.00003 0.00005 -1.02954 D167 1.64406 0.00200 -0.00006 -0.00012 -0.00019 1.64387 D168 -2.55292 -0.02940 -0.00006 -0.00012 -0.00019 -2.55311 D169 -0.44127 0.02934 -0.00006 -0.00012 -0.00019 -0.44146 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002634 0.001800 NO RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-2.018216D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.090714 5.556033 -2.610790 2 6 0 1.084143 5.529358 -2.181868 3 1 0 1.124335 5.252839 -1.131086 4 1 0 0.677872 6.542643 -2.279695 5 6 0 0.241088 4.593015 -3.045064 6 8 0 0.255865 4.695732 -4.278140 7 7 0 -0.429347 3.639733 -2.402990 8 1 0 -0.457559 3.648113 -1.386104 9 6 0 -1.277371 2.670617 -3.092269 10 1 0 -1.676870 3.150966 -3.993043 11 6 0 -0.463237 1.441952 -3.514390 12 1 0 -1.088567 0.718945 -4.050151 13 1 0 0.293779 1.781044 -4.229515 14 6 0 0.213769 0.759818 -2.339492 15 7 0 1.434268 1.163761 -1.990017 16 1 0 1.946785 1.906906 -2.448299 17 6 0 1.874823 0.487919 -0.896213 18 1 0 2.811731 0.626127 -0.380749 19 7 0 0.895462 -0.381172 -0.534978 20 6 0 -0.149762 -0.239707 -1.409526 21 1 0 -1.050545 -0.832132 -1.392176 22 6 0 -2.408296 2.260290 -2.156168 23 8 0 -2.467300 2.711356 -1.010884 24 7 0 -3.304042 1.410562 -2.643864 25 1 0 -3.186127 0.985258 -3.553542 26 6 0 -4.447380 0.961281 -1.860723 27 1 0 -4.308144 1.325368 -0.840704 28 1 0 -5.374811 1.409365 -2.244778 29 6 0 -4.564024 -0.556062 -1.904466 30 8 0 -3.905892 -1.216564 -2.706697 31 7 0 -5.419068 -1.084971 -1.035987 32 1 0 -6.034981 -0.504810 -0.471221 33 6 0 -5.756778 -2.507284 -0.971333 34 1 0 -5.442113 -2.975588 -1.907195 35 6 0 -5.141231 -3.197587 0.250029 36 1 0 -5.541044 -2.714300 1.147492 37 1 0 -5.468140 -4.244515 0.284387 38 6 0 -3.634034 -3.135880 0.250799 39 7 0 -2.945671 -4.181313 -0.207608 40 1 0 -3.349222 -5.049523 -0.537063 41 6 0 -1.612785 -3.923557 -0.175150 42 1 0 -0.831078 -4.600944 -0.479759 43 7 0 -1.451608 -2.673251 0.321858 44 6 0 -2.684290 -2.157158 0.594438 45 1 0 -2.833390 -1.169733 0.999173 46 6 0 -7.271697 -2.416568 -0.809900 47 8 0 -7.756282 -1.569342 -0.057027 48 7 0 -8.022714 -3.219318 -1.552530 49 1 0 -7.595323 -3.861728 -2.204482 50 6 0 -9.476351 -3.159592 -1.463126 51 1 0 -9.802020 -3.339400 -0.435263 52 1 0 -9.838662 -2.174044 -1.769614 53 1 0 -9.901379 -3.922143 -2.117571 54 1 0 -5.007122 2.667609 2.195943 55 6 0 -4.361943 3.462375 1.806630 56 1 0 -4.269119 3.368269 0.721660 57 1 0 -4.845839 4.413175 2.048213 58 6 0 -3.022798 3.407367 2.533360 59 8 0 -2.967158 3.564584 3.757942 60 7 0 -1.947869 3.196206 1.780850 61 1 0 -2.036384 3.115215 0.771250 62 6 0 -0.607675 3.137796 2.347836 63 1 0 -0.733039 3.342070 3.414279 64 6 0 0.012012 1.753640 2.144272 65 1 0 -0.025064 1.497612 1.083218 66 1 0 1.074016 1.756379 2.423354 67 6 0 -0.686959 0.678347 2.939399 68 7 0 -0.508926 -0.587930 2.575535 69 6 0 -1.251826 -1.420382 3.355703 70 1 0 -1.262475 -2.497741 3.332029 71 7 0 -1.921319 -0.653148 4.240958 72 1 0 -2.512264 -0.980423 4.993829 73 6 0 -1.593819 0.653860 4.017806 74 1 0 -2.049229 1.466291 4.566541 75 6 0 0.301018 4.168055 1.713085 76 8 0 0.529758 4.136304 0.493712 77 7 0 0.782030 5.103822 2.526178 78 1 0 0.522289 5.090507 3.502000 79 6 0 1.705923 6.126353 2.056179 80 1 0 1.212398 6.803307 1.351814 81 1 0 2.062499 6.700008 2.913094 82 1 0 2.558963 5.664020 1.551820 83 30 0 0.138587 -1.709447 0.924869 84 6 0 4.044384 -2.122057 0.365326 85 6 0 3.533132 -2.708692 -0.809239 86 6 0 4.334160 -2.728444 -1.946937 87 6 0 5.620371 -2.173988 -1.919016 88 6 0 6.198384 -1.569373 -0.778519 89 6 0 7.513808 -0.997046 -0.730768 90 6 0 7.962713 -0.426700 0.475285 91 6 0 7.162434 -0.401370 1.629545 92 6 0 5.874830 -0.965678 1.571859 93 6 0 5.369882 -1.552909 0.388697 94 7 0 8.391638 -1.018672 -1.983243 95 6 0 8.768407 -2.149085 -2.206046 96 6 0 7.892058 -0.184154 -2.895432 97 16 0 3.095320 -2.074586 1.790366 98 8 0 2.886699 -0.649508 2.192332 99 8 0 3.805553 -2.819827 2.876520 100 7 0 1.771895 -2.718716 1.526076 101 1 0 1.778564 -3.698998 1.788767 102 1 0 6.969006 -0.504512 -3.424092 103 1 0 7.680337 0.803384 -2.470453 104 1 0 8.629936 -0.014399 -3.700708 105 1 0 9.256647 -2.638996 -1.346460 106 1 0 8.033099 -2.922501 -2.570418 107 1 0 9.552309 -2.181408 -2.997387 108 1 0 5.273577 -0.951530 2.468686 109 1 0 7.529524 0.037995 2.550611 110 1 0 8.962543 0.000420 0.486622 111 1 0 6.186945 -2.237325 -2.835486 112 1 0 3.976300 -3.180111 -2.867464 113 1 0 2.540031 -3.139907 -0.802771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480248 0.0253553 0.0225008 Standard basis: 6-31G(d) (6D, 7F) There are 1057 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1057 basis functions, 2040 primitive gaussians, 1060 cartesian basis functions 243 alpha electrons 243 beta electrons nuclear repulsion energy 11410.3298972229 Hartrees. NAtoms= 113 NActive= 113 NUniq= 113 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1057 RedAO= T NBF= 1057 NBsUse= 1057 1.00D-06 NBFU= 1057 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -5024.21871673 A.U. after 5 cycles Convg = 0.5089D-08 -V/T = 2.0059 S**2 = 0.0000 QCSCF skips out because SCF is already converged. Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000689 -0.000000929 -0.000001224 2 6 -0.001569144 -0.001825454 -0.005840603 3 1 -0.000001314 -0.000001154 -0.000000489 4 1 -0.000001334 -0.000000156 0.000000144 5 6 -0.013079098 0.035870378 -0.026759464 6 8 0.002253922 -0.007241055 0.006965430 7 7 0.015696360 -0.029225202 0.017518473 8 1 0.000000238 0.000000046 0.000000250 9 6 -0.010527360 0.007514216 0.003244625 10 1 0.000000005 -0.000000116 0.000000064 11 6 0.015972205 0.001200403 0.005692888 12 1 -0.000000074 0.000000008 0.000000097 13 1 -0.000000098 0.000000030 0.000000071 14 6 0.009773746 -0.045172325 -0.016049563 15 7 -0.000701803 0.036614046 0.027052574 16 1 -0.000000267 0.000000012 -0.000000001 17 6 0.010219045 -0.034944732 0.005144278 18 1 0.000000119 0.000000070 -0.000000230 19 7 -0.000110098 0.001640483 0.006171995 20 6 -0.021231768 0.031044498 -0.036343582 21 1 0.000000055 0.000000071 -0.000000203 22 6 -0.016239414 0.016905184 0.005471502 23 8 -0.001699416 -0.004549737 0.004347098 24 7 0.010106986 -0.025999173 -0.005438641 25 1 0.000000000 0.000000074 0.000000036 26 6 -0.004488129 0.004305977 -0.003490150 27 1 0.000000106 -0.000000016 0.000000048 28 1 0.000000023 0.000000071 -0.000000004 29 6 0.003995912 0.020491039 -0.014929528 30 8 0.004152158 0.002970551 -0.000242751 31 7 0.003879823 -0.007542223 0.018888121 32 1 -0.000000434 0.000000230 -0.000000583 33 6 -0.017481750 -0.001538814 -0.009580266 34 1 -0.000000046 -0.000000248 -0.000000132 35 6 -0.004625311 0.010259432 0.008001209 36 1 -0.000000063 0.000000077 -0.000000095 37 1 0.000000019 0.000000084 -0.000000074 38 6 -0.044788316 -0.012766089 0.004704198 39 7 0.037010026 0.027586391 -0.001035038 40 1 -0.000000022 -0.000000076 0.000000157 41 6 -0.027170577 0.000534163 0.004229120 42 1 -0.000000098 0.000000065 -0.000000489 43 7 0.023308858 0.002062987 -0.002177237 44 6 0.022063821 -0.032995721 -0.009027872 45 1 0.000000029 -0.000000226 0.000000078 46 6 -0.007386027 -0.004784337 0.001602107 47 8 0.000726127 0.001037843 0.005895760 48 7 0.014075195 -0.011846867 -0.007136913 49 1 0.000000467 -0.000000306 0.000000649 50 6 0.000837329 -0.003829022 -0.002124320 51 1 -0.000000133 -0.000000013 0.000000044 52 1 -0.000000015 0.000000021 0.000000015 53 1 -0.000000033 -0.000000026 0.000000014 54 1 0.000000077 -0.000000054 -0.000000028 55 6 0.000601540 0.002060695 0.000126690 56 1 0.000000093 -0.000000007 0.000000008 57 1 0.000000100 0.000000021 0.000000106 58 6 -0.020021009 -0.024773538 0.012719000 59 8 0.002805182 -0.001193820 0.001477816 60 7 0.012705617 0.025355295 -0.012430974 61 1 0.000000191 -0.000000076 -0.000000020 62 6 0.003290948 -0.006114904 0.006896317 63 1 0.000000007 0.000000025 -0.000000058 64 6 -0.001906984 -0.005309856 0.012172524 65 1 0.000000005 -0.000000030 -0.000000053 66 1 -0.000000045 -0.000000137 -0.000000075 67 6 -0.025255724 -0.020039400 0.011515530 68 7 0.076295574 -0.025670595 -0.003952754 69 6 -0.021718551 0.021557368 -0.006927553 70 1 0.000000030 -0.000000449 -0.000000670 71 7 0.003850036 0.002460793 0.001462364 72 1 -0.000000145 0.000000266 0.000000344 73 6 -0.017364654 0.018811476 -0.012798410 74 1 0.000000070 0.000000228 0.000000120 75 6 0.002246893 -0.010069825 -0.018378267 76 8 0.002092914 0.000046542 0.006992083 77 7 -0.008048610 0.010868636 0.007227867 78 1 0.000000267 0.000000678 0.000000589 79 6 -0.002670259 0.001693304 -0.000217478 80 1 0.000000378 -0.000000642 0.000000291 81 1 -0.000000380 0.000000393 0.000000143 82 1 0.000000140 -0.000000444 0.000000134 83 30 -0.009004498 0.046687518 0.019442065 84 6 0.020402015 0.022013092 -0.042021737 85 6 -0.014644963 0.006044119 0.025875351 86 6 -0.001169147 0.025601772 -0.002344151 87 6 0.011122858 -0.014642922 -0.015739565 88 6 0.001669488 -0.006388887 -0.001438875 89 6 -0.008296560 0.009446086 0.003466514 90 6 0.013970978 0.007980535 -0.025320013 91 6 0.010940275 -0.028471513 -0.012312597 92 6 -0.010976903 0.026534938 0.013924851 93 6 -0.006492332 -0.003155243 0.011409612 94 7 -0.256208634 -0.061246021 0.110467816 95 6 0.298438402 0.044804644 0.003907178 96 6 -0.047679096 0.006269752 -0.095701665 97 16 -0.052603000 0.069723961 0.104336380 98 8 0.003270387 -0.000642122 -0.024998674 99 8 0.008757946 0.000453646 -0.020617913 100 7 0.028624360 -0.116466876 -0.042970439 101 1 0.000002038 -0.000000259 0.000000760 102 1 0.000000391 -0.000000495 -0.000000379 103 1 0.000000691 -0.000000180 0.000000051 104 1 0.000000098 0.000000156 -0.000000088 105 1 -0.000000256 -0.000000183 -0.000000259 106 1 0.000001928 -0.000002378 -0.000000968 107 1 0.000000394 0.000000762 -0.000001105 108 1 0.000000046 0.000000046 -0.000000071 109 1 0.000000090 -0.000000006 -0.000000084 110 1 0.000000014 -0.000000121 -0.000000130 111 1 -0.000000094 -0.000000079 0.000000136 112 1 -0.000000080 0.000000066 0.000000048 113 1 -0.000000281 -0.000000183 0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.298438402 RMS 0.028083515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.298524762 RMS 0.022109768 Search for a local minimum. Step number 54 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Trust test= 8.08D-01 RLast= 5.93D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00021 0.00042 0.00169 0.00415 Eigenvalues --- 0.00488 0.00794 0.01003 0.01552 0.01597 Eigenvalues --- 0.01664 0.01693 0.01783 0.01819 0.01826 Eigenvalues --- 0.01848 0.01941 0.01946 0.01992 0.02003 Eigenvalues --- 0.02013 0.02080 0.02091 0.02122 0.02146 Eigenvalues --- 0.02175 0.02267 0.02367 0.02419 0.02447 Eigenvalues --- 0.02761 0.02974 0.04189 0.04660 0.04845 Eigenvalues --- 0.05713 0.05722 0.05856 0.05884 0.05954 Eigenvalues --- 0.06212 0.06620 0.06908 0.07051 0.07155 Eigenvalues --- 0.07482 0.07543 0.07566 0.07612 0.07614 Eigenvalues --- 0.07662 0.08136 0.08219 0.08338 0.08950 Eigenvalues --- 0.09292 0.09342 0.09480 0.09621 0.09708 Eigenvalues --- 0.09718 0.09746 0.10179 0.15281 0.15516 Eigenvalues --- 0.15563 0.15694 0.15744 0.15793 0.15825 Eigenvalues --- 0.15865 0.15878 0.15926 0.15931 0.15949 Eigenvalues --- 0.15961 0.15965 0.15972 0.15982 0.15982 Eigenvalues --- 0.15991 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16007 0.16017 0.16037 0.16067 Eigenvalues --- 0.16084 0.16095 0.16385 0.16861 0.17033 Eigenvalues --- 0.17799 0.20317 0.26850 0.34569 0.34616 Eigenvalues --- 0.34651 0.34685 0.34730 0.34757 0.34776 Eigenvalues --- 0.34783 0.34789 0.34798 0.34806 0.34808 Eigenvalues --- 0.34810 0.34836 0.34848 0.34852 0.34869 Eigenvalues --- 0.35003 0.35040 0.35046 0.35113 0.35700 Eigenvalues --- 0.35861 0.35881 0.35956 0.36197 0.36228 Eigenvalues --- 0.36390 0.38053 0.39771 0.40253 0.45768 Eigenvalues --- 0.45830 0.45895 0.45950 0.45967 0.45990 Eigenvalues --- 0.46023 0.46436 0.52197 0.53065 0.53258 Eigenvalues --- 0.53339 0.53370 0.53379 0.53404 0.53423 Eigenvalues --- 0.53434 0.53439 0.537921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.14387. Iteration 1 RMS(Cart)= 0.00047393 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 -23.75197 -0.00060 0.00000 0.00000 0.00000 -23.75197 Y2 2.83270 -0.00110 0.00000 0.00000 0.00000 2.83270 Z2 21.18950 -0.00561 0.00000 0.00000 0.00000 21.18950 X5 -22.05310 -0.01742 0.00000 0.00000 0.00000 -22.05310 Y5 1.06203 0.03346 0.00000 0.00000 0.00000 1.06203 Z5 19.67016 -0.02655 0.00000 0.00000 0.00000 19.67016 X6 -21.68272 0.00397 0.00000 0.00000 0.00000 -21.68272 Y6 1.44375 -0.00591 0.00000 0.00000 0.00000 1.44375 Z6 17.39304 0.00747 0.00000 0.00000 0.00000 17.39304 X7 -20.91927 0.01652 0.00000 0.00000 0.00000 -20.91927 Y7 -0.77668 -0.02745 0.00000 0.00000 0.00000 -0.77668 Z7 20.95706 0.01322 0.00000 0.00000 0.00000 20.95706 X9 -19.24119 -0.01049 0.00000 0.00000 0.00000 -19.24119 Y9 -2.61538 0.00725 0.00000 0.00000 0.00000 -2.61538 Z9 19.76465 0.01096 0.00000 0.00000 0.00000 19.76465 X11 -16.51243 0.01536 0.00000 0.00000 0.00000 -16.51243 Y11 -1.64217 -0.00097 0.00000 0.00000 0.00000 -1.64217 Z11 19.73441 0.00574 0.00000 0.00000 0.00000 19.73441 X14 -15.52788 0.00762 0.00000 0.00000 0.00000 -15.52788 Y14 -1.04313 -0.03722 0.00000 0.00000 0.00000 -1.04313 Z14 22.36113 -0.01573 0.00000 0.00000 0.00000 22.36113 X15 -15.88693 0.00429 0.00000 0.00000 0.00000 -15.88693 Y15 1.27557 0.02964 0.00000 0.00000 0.00000 1.27557 Z15 23.27387 0.02856 0.00000 0.00000 0.00000 23.27387 X17 -14.97797 0.01370 0.00000 0.00000 0.00000 -14.97797 Y17 1.47021 -0.02494 0.00000 0.00000 0.00000 1.47021 Z17 25.66815 0.00858 0.00000 0.00000 0.00000 25.66815 X19 -14.00098 -0.00335 0.00000 0.00000 0.00000 -14.00098 Y19 -0.81636 0.00690 0.00000 0.00000 0.00000 -0.81636 Z19 26.30499 0.00135 0.00000 0.00000 0.00000 26.30499 X20 -14.30901 -0.02512 0.00000 0.00000 0.00000 -14.30901 Y20 -2.42074 0.02120 0.00000 0.00000 0.00000 -2.42074 Z20 24.29621 -0.03446 0.00000 0.00000 0.00000 24.29621 X22 -19.40371 -0.01324 0.00000 0.00000 0.00000 -19.40371 Y22 -5.09281 0.01550 0.00000 0.00000 0.00000 -5.09281 Z22 21.22540 0.00299 0.00000 0.00000 0.00000 21.22540 X23 -20.74352 -0.00067 0.00000 0.00000 0.00000 -20.74352 Y23 -5.26100 -0.00489 0.00000 0.00000 0.00000 -5.26100 Z23 23.12269 0.00212 0.00000 0.00000 0.00000 23.12269 X24 -18.04877 0.00679 0.00000 0.00000 0.00000 -18.04877 Y24 -7.00899 -0.02601 0.00000 0.00000 0.00000 -7.00899 Z24 20.33912 -0.00495 0.00000 0.00000 0.00000 20.33912 X26 -18.07901 -0.00251 0.00000 0.00000 0.00000 -18.07901 Y26 -9.49020 0.00498 0.00000 0.00000 0.00000 -9.49020 Z26 21.53154 -0.00549 0.00000 0.00000 0.00000 21.53154 X29 -15.39749 0.00294 0.00000 0.00000 0.00000 -15.39749 Y29 -10.43507 0.02038 0.00000 0.00000 0.00000 -10.43507 Z29 21.97185 -0.01265 0.00000 0.00000 0.00000 21.97185 X30 -13.58146 0.00402 0.00000 0.00000 0.00000 -13.58146 Y30 -9.37115 0.00204 0.00000 0.00000 0.00000 -9.37115 Z30 20.98541 -0.00148 0.00000 0.00000 0.00000 20.98541 X31 -15.20096 0.00356 0.00000 0.00000 0.00000 -15.20096 Y31 -12.45518 -0.01048 0.00000 0.00000 0.00000 -12.45518 Z31 23.44961 0.01610 0.00000 0.00000 0.00000 23.44961 X33 -12.83124 -0.01591 0.00000 0.00000 0.00000 -12.83124 Y33 -13.77988 0.00089 0.00000 0.00000 0.00000 -13.77988 Z33 23.97496 -0.00636 0.00000 0.00000 0.00000 23.97496 X35 -11.87882 -0.00920 0.00000 0.00000 0.00000 -11.87882 Y35 -13.30745 0.01086 0.00000 0.00000 0.00000 -13.30745 Z35 26.66782 0.00907 0.00000 0.00000 0.00000 26.66782 X38 -11.34970 -0.03781 0.00000 0.00000 0.00000 -11.34970 Y38 -10.55223 -0.01359 0.00000 0.00000 0.00000 -10.55223 Z38 27.17237 0.00373 0.00000 0.00000 0.00000 27.17237 X39 -8.98565 0.03001 0.00000 0.00000 0.00000 -8.98565 Y39 -9.70752 0.02983 0.00000 0.00000 0.00000 -9.70752 Z39 26.96450 0.00044 0.00000 0.00000 0.00000 26.96450 X41 -8.89494 -0.01961 0.00000 0.00000 0.00000 -8.89494 Y41 -7.17907 0.00441 0.00000 0.00000 0.00000 -7.17907 Z41 27.39347 0.00328 0.00000 0.00000 0.00000 27.39347 X43 -11.28167 0.02076 0.00000 0.00000 0.00000 -11.28167 Y43 -6.39672 -0.00496 0.00000 0.00000 0.00000 -6.39672 Z43 27.89236 -0.00435 0.00000 0.00000 0.00000 27.89236 X44 -12.84825 0.01644 0.00000 0.00000 0.00000 -12.84825 Y44 -8.43952 -0.03272 0.00000 0.00000 0.00000 -8.43952 Z44 27.76764 -0.00901 0.00000 0.00000 0.00000 27.76764 X46 -13.70807 -0.00550 0.00000 0.00000 0.00000 -13.70807 Y46 -16.51432 -0.00412 0.00000 0.00000 0.00000 -16.51432 Z46 23.70661 0.00075 0.00000 0.00000 0.00000 23.70661 X47 -15.76221 0.00086 0.00000 0.00000 0.00000 -15.76221 Y47 -17.16060 0.00101 0.00000 0.00000 0.00000 -17.16060 Z47 24.59479 0.00618 0.00000 0.00000 0.00000 24.59479 X48 -12.26243 0.01076 0.00000 0.00000 0.00000 -12.26243 Y48 -18.08279 -0.01189 0.00000 0.00000 0.00000 -18.08279 Z48 22.38948 -0.00870 0.00000 0.00000 0.00000 22.38948 X50 -13.02588 0.00259 0.00000 0.00000 0.00000 -13.02588 Y50 -20.70384 -0.00443 0.00000 0.00000 0.00000 -20.70384 Z50 22.02287 -0.00151 0.00000 0.00000 0.00000 22.02287 X55 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0.00000 -11.77866 Y92 7.37938 0.02667 0.00000 0.00000 0.00000 7.37938 Z92 32.09322 0.01500 0.00000 0.00000 0.00000 32.09322 X93 -10.41806 -0.00596 0.00000 0.00000 0.00000 -10.41806 Y93 6.47042 -0.00255 0.00000 0.00000 0.00000 6.47042 Z93 29.98051 0.01149 0.00000 0.00000 0.00000 29.98051 X94 -9.03667 -0.23960 0.00000 0.00000 0.00000 -9.03667 Y94 12.78211 -0.05628 0.00000 0.00000 0.00000 12.78211 Z94 26.52042 0.12181 0.00000 0.00000 0.00000 26.52042 X95 -6.75766 0.29852 0.00000 0.00000 0.00000 -6.75766 Y95 12.96352 0.04659 0.00000 0.00000 0.00000 12.96352 Z95 26.66404 0.00030 0.00000 0.00000 0.00000 26.66404 X96 -10.33491 -0.04975 0.00000 0.00000 0.00000 -10.33491 Y96 12.51377 0.00195 0.00000 0.00000 0.00000 12.51377 Z96 24.37747 -0.09391 0.00000 0.00000 0.00000 24.37747 X97 -11.07380 -0.05098 0.00000 0.00000 0.00000 -11.07380 Y97 1.75556 0.07768 0.00000 0.00000 0.00000 1.75556 Z97 31.93070 0.07611 0.00000 0.00000 0.00000 31.93070 X98 -13.88760 0.00355 0.00000 0.00000 0.00000 -13.88760 Y98 1.97854 -0.00342 0.00000 0.00000 0.00000 1.97854 Z98 32.06298 -0.01431 0.00000 0.00000 0.00000 32.06298 X99 -9.92295 -0.00023 0.00000 0.00000 0.00000 -9.92295 Y99 2.40562 -0.00331 0.00000 0.00000 0.00000 2.40562 Z99 34.43081 -0.01550 0.00000 0.00000 0.00000 34.43081 X100 -10.36704 0.03223 0.00000 0.00000 0.00000 -10.36704 Y100 -0.88817 -0.10279 0.00000 0.00000 0.00000 -0.88817 Z100 31.22583 -0.02468 0.00000 0.00000 0.00000 31.22583 R1 2.06825 0.00000 0.00000 -0.00004 -0.00004 2.06822 R2 2.05470 0.00000 0.00000 0.00001 0.00001 2.05471 R3 2.07128 0.00000 0.00000 0.00003 0.00003 2.07131 R4 1.92244 0.00000 0.00000 0.00000 0.00000 1.92245 R5 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 R6 2.07080 0.00000 0.00000 0.00000 0.00000 2.07079 R7 2.06963 0.00000 0.00000 0.00000 0.00000 2.06963 R8 1.91317 0.00000 0.00000 0.00000 0.00000 1.91317 R9 2.03758 0.00000 0.00000 0.00000 0.00000 2.03758 R10 2.03765 0.00000 0.00000 0.00000 0.00000 2.03765 R11 3.54785 -0.00251 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13544 D148 -3.14113 -0.01120 0.00000 0.00000 0.00000 -3.14113 D149 -0.00652 -0.01208 0.00000 0.00000 0.00000 -0.00653 D150 3.12838 -0.00064 0.00000 0.00000 0.00000 3.12838 D151 -3.13520 -0.00117 0.00000 0.00000 0.00000 -3.13520 D152 -0.00625 0.00024 0.00000 0.00000 0.00000 -0.00625 D153 0.01318 -0.00002 0.00000 0.00000 0.00000 0.01318 D154 -3.12883 -0.00038 0.00000 0.00000 0.00000 -3.12883 D155 -0.92326 0.01004 0.00002 -0.00002 0.00000 -0.92326 D156 1.23385 0.01004 0.00002 -0.00002 0.00000 1.23385 D157 -2.96370 0.01004 0.00002 -0.00002 0.00000 -2.96370 D158 3.02414 -0.01004 0.00002 -0.00002 0.00000 3.02414 D159 -1.10193 -0.01004 0.00002 -0.00002 0.00000 -1.10193 D160 0.98370 -0.01004 0.00002 -0.00002 0.00000 0.98370 D161 -1.28459 0.00913 -0.00001 0.00006 0.00006 -1.28454 D162 0.86688 0.00913 -0.00001 0.00006 0.00006 0.86693 D163 2.91556 0.00913 -0.00001 0.00006 0.00006 2.91562 D164 1.05349 -0.00913 -0.00001 0.00006 0.00006 1.05355 D165 -3.07822 -0.00913 -0.00001 0.00006 0.00006 -3.07817 D166 -1.02954 -0.00913 -0.00001 0.00006 0.00006 -1.02948 D167 1.64387 0.00200 0.00003 -0.00008 -0.00005 1.64382 D168 -2.55311 -0.02940 0.00003 -0.00008 -0.00005 -2.55316 D169 -0.44146 0.02934 0.00003 -0.00008 -0.00005 -0.44151 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.003783 0.001800 NO RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-6.556441D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X2 R(2,-1) -12.569 -DE/DX = -0.0006 ! ! Y2 R(2,-2) 1.499 -DE/DX = -0.0011 ! ! Z2 R(2,-3) 11.213 -DE/DX = -0.0056 ! ! X5 R(5,-1) -11.67 -DE/DX = -0.0174 ! ! Y5 R(5,-2) 0.562 -DE/DX = 0.0335 ! ! Z5 R(5,-3) 10.409 -DE/DX = -0.0265 ! ! X6 R(6,-1) -11.474 -DE/DX = 0.004 ! ! Y6 R(6,-2) 0.764 -DE/DX = -0.0059 ! ! Z6 R(6,-3) 9.204 -DE/DX = 0.0075 ! ! X7 R(7,-1) -11.07 -DE/DX = 0.0165 ! ! Y7 R(7,-2) -0.411 -DE/DX = -0.0274 ! ! Z7 R(7,-3) 11.09 -DE/DX = 0.0132 ! ! X9 R(9,-1) -10.182 -DE/DX = -0.0105 ! ! Y9 R(9,-2) -1.384 -DE/DX = 0.0072 ! ! Z9 R(9,-3) 10.459 -DE/DX = 0.011 ! ! X11 R(11,-1) -8.738 -DE/DX = 0.0154 ! ! Y11 R(11,-2) -0.869 -DE/DX = -0.001 ! ! Z11 R(11,-3) 10.443 -DE/DX = 0.0057 ! ! X14 R(14,-1) -8.217 -DE/DX = 0.0076 ! ! Y14 R(14,-2) -0.552 -DE/DX = -0.0372 ! ! Z14 R(14,-3) 11.833 -DE/DX = -0.0157 ! ! X15 R(15,-1) -8.407 -DE/DX = 0.0043 ! ! Y15 R(15,-2) 0.675 -DE/DX = 0.0296 ! ! Z15 R(15,-3) 12.316 -DE/DX = 0.0286 ! ! X17 R(17,-1) -7.926 -DE/DX = 0.0137 ! ! Y17 R(17,-2) 0.778 -DE/DX = -0.0249 ! ! Z17 R(17,-3) 13.583 -DE/DX = 0.0086 ! ! X19 R(19,-1) -7.409 -DE/DX = -0.0034 ! ! Y19 R(19,-2) -0.432 -DE/DX = 0.0069 ! ! Z19 R(19,-3) 13.92 -DE/DX = 0.0014 ! ! X20 R(20,-1) -7.572 -DE/DX = -0.0251 ! ! Y20 R(20,-2) -1.281 -DE/DX = 0.0212 ! ! Z20 R(20,-3) 12.857 -DE/DX = -0.0345 ! ! X22 R(22,-1) -10.268 -DE/DX = -0.0132 ! ! Y22 R(22,-2) -2.695 -DE/DX = 0.0155 ! ! Z22 R(22,-3) 11.232 -DE/DX = 0.003 ! ! X23 R(23,-1) -10.977 -DE/DX = -0.0007 ! ! Y23 R(23,-2) -2.784 -DE/DX = -0.0049 ! ! Z23 R(23,-3) 12.236 -DE/DX = 0.0021 ! ! X24 R(24,-1) -9.551 -DE/DX = 0.0068 ! ! Y24 R(24,-2) -3.709 -DE/DX = -0.026 ! ! Z24 R(24,-3) 10.763 -DE/DX = -0.005 ! ! X26 R(26,-1) -9.567 -DE/DX = -0.0025 ! ! Y26 R(26,-2) -5.022 -DE/DX = 0.005 ! ! Z26 R(26,-3) 11.394 -DE/DX = -0.0055 ! ! X29 R(29,-1) -8.148 -DE/DX = 0.0029 ! ! Y29 R(29,-2) -5.522 -DE/DX = 0.0204 ! ! Z29 R(29,-3) 11.627 -DE/DX = -0.0126 ! ! X30 R(30,-1) -7.187 -DE/DX = 0.004 ! ! Y30 R(30,-2) -4.959 -DE/DX = 0.002 ! ! Z30 R(30,-3) 11.105 -DE/DX = -0.0015 ! ! X31 R(31,-1) -8.044 -DE/DX = 0.0036 ! ! Y31 R(31,-2) -6.591 -DE/DX = -0.0105 ! ! Z31 R(31,-3) 12.409 -DE/DX = 0.0161 ! ! X33 R(33,-1) -6.79 -DE/DX = -0.0159 ! ! Y33 R(33,-2) -7.292 -DE/DX = 0.0009 ! ! Z33 R(33,-3) 12.687 -DE/DX = -0.0064 ! ! X35 R(35,-1) -6.286 -DE/DX = -0.0092 ! ! Y35 R(35,-2) -7.042 -DE/DX = 0.0109 ! ! Z35 R(35,-3) 14.112 -DE/DX = 0.0091 ! ! X38 R(38,-1) -6.006 -DE/DX = -0.0378 ! ! Y38 R(38,-2) -5.584 -DE/DX = -0.0136 ! ! Z38 R(38,-3) 14.379 -DE/DX = 0.0037 ! ! X39 R(39,-1) -4.755 -DE/DX = 0.03 ! ! Y39 R(39,-2) -5.137 -DE/DX = 0.0298 ! ! Z39 R(39,-3) 14.269 -DE/DX = 0.0004 ! ! X41 R(41,-1) -4.707 -DE/DX = -0.0196 ! ! Y41 R(41,-2) -3.799 -DE/DX = 0.0044 ! ! Z41 R(41,-3) 14.496 -DE/DX = 0.0033 ! ! X43 R(43,-1) -5.97 -DE/DX = 0.0208 ! ! Y43 R(43,-2) -3.385 -DE/DX = -0.005 ! ! Z43 R(43,-3) 14.76 -DE/DX = -0.0044 ! ! X44 R(44,-1) -6.799 -DE/DX = 0.0164 ! ! Y44 R(44,-2) -4.466 -DE/DX = -0.0327 ! ! Z44 R(44,-3) 14.694 -DE/DX = -0.009 ! ! X46 R(46,-1) -7.254 -DE/DX = -0.0055 ! ! Y46 R(46,-2) -8.739 -DE/DX = -0.0041 ! ! Z46 R(46,-3) 12.545 -DE/DX = 0.0007 ! ! X47 R(47,-1) -8.341 -DE/DX = 0.0009 ! ! Y47 R(47,-2) -9.081 -DE/DX = 0.001 ! ! Z47 R(47,-3) 13.015 -DE/DX = 0.0062 ! ! X48 R(48,-1) -6.489 -DE/DX = 0.0108 ! ! Y48 R(48,-2) -9.569 -DE/DX = -0.0119 ! ! Z48 R(48,-3) 11.848 -DE/DX = -0.0087 ! ! X50 R(50,-1) -6.893 -DE/DX = 0.0026 ! ! Y50 R(50,-2) -10.956 -DE/DX = -0.0044 ! ! Z50 R(50,-3) 11.654 -DE/DX = -0.0015 ! ! X55 R(55,-1) -12.775 -DE/DX = -0.0002 ! ! Y55 R(55,-2) -4.77 -DE/DX = 0.0024 ! ! Z55 R(55,-3) 14.453 -DE/DX = -0.0001 ! ! X58 R(58,-1) -12.593 -DE/DX = -0.0172 ! ! Y58 R(58,-2) -3.598 -DE/DX = -0.0264 ! ! Z58 R(58,-3) 15.411 -DE/DX = 0.0128 ! ! X59 R(59,-1) -13.017 -DE/DX = 0.0007 ! ! Y59 R(59,-2) -3.664 -DE/DX = -0.0003 ! ! Z59 R(59,-3) 16.57 -DE/DX = 0.0008 ! ! X60 R(60,-1) -11.975 -DE/DX = 0.0107 ! ! Y60 R(60,-2) -2.526 -DE/DX = 0.0229 ! ! Z60 R(60,-3) 14.926 -DE/DX = -0.0041 ! ! X62 R(62,-1) -11.752 -DE/DX = 0.0041 ! ! Y62 R(62,-2) -1.333 -DE/DX = -0.0033 ! ! Z62 R(62,-3) 15.731 -DE/DX = -0.0013 ! ! X64 R(64,-1) -10.256 -DE/DX = -0.0024 ! ! Y64 R(64,-2) -1.073 -DE/DX = -0.0074 ! ! Z64 R(64,-3) 15.92 -DE/DX = 0.0115 ! ! X67 R(67,-1) -9.583 -DE/DX = -0.0244 ! ! Y67 R(67,-2) -2.125 -DE/DX = -0.015 ! ! Z67 R(67,-3) 16.767 -DE/DX = 0.0138 ! ! X68 R(68,-1) -8.26 -DE/DX = 0.0722 ! ! Y68 R(68,-2) -2.236 -DE/DX = -0.0231 ! ! Z68 R(68,-3) 16.697 -DE/DX = 0.0029 ! ! X69 R(69,-1) -7.823 -DE/DX = -0.0137 ! ! Y69 R(69,-2) -3.265 -DE/DX = 0.0127 ! ! Z69 R(69,-3) 17.474 -DE/DX = -0.0103 ! ! X71 R(71,-1) -8.907 -DE/DX = -0.0003 ! ! Y71 R(71,-2) -3.822 -DE/DX = 0.0074 ! ! Z71 R(71,-3) 18.053 -DE/DX = -0.0035 ! ! X73 R(73,-1) -10.017 -DE/DX = -0.0175 ! ! Y73 R(73,-2) -3.14 -DE/DX = 0.0172 ! ! Z73 R(73,-3) 17.643 -DE/DX = -0.0135 ! ! X75 R(75,-1) -12.373 -DE/DX = 0.0064 ! ! Y75 R(75,-2) -0.113 -DE/DX = -0.0049 ! ! Z75 R(75,-3) 15.086 -DE/DX = -0.0114 ! ! X76 R(76,-1) -12.005 -DE/DX = 0.0006 ! ! Y76 R(76,-2) 0.257 -DE/DX = -0.0013 ! ! Z76 R(76,-3) 13.96 -DE/DX = 0.0061 ! ! X77 R(77,-1) -13.341 -DE/DX = -0.0108 ! ! Y77 R(77,-2) 0.484 -DE/DX = 0.0087 ! ! Z77 R(77,-3) 15.775 -DE/DX = 0.0044 ! ! X79 R(79,-1) -13.99 -DE/DX = -0.0026 ! ! Y79 R(79,-2) 1.695 -DE/DX = 0.002 ! ! Z79 R(79,-3) 15.293 -DE/DX = 0.0005 ! ! X83 R(83,-1) -6.666 -DE/DX = -0.0009 ! ! Y83 R(83,-2) -1.692 -DE/DX = 0.0277 ! ! Z83 R(83,-3) 15.446 -DE/DX = 0.0116 ! ! X84 R(84,-1) -5.267 -DE/DX = 0.0219 ! ! Y84 R(84,-2) 2.011 -DE/DX = 0.0204 ! ! Z84 R(84,-3) 15.709 -DE/DX = -0.0403 ! ! X85 R(85,-1) -4.551 -DE/DX = -0.015 ! ! Y85 R(85,-2) 1.523 -DE/DX = 0.0092 ! ! Z85 R(85,-3) 14.598 -DE/DX = 0.0263 ! ! X86 R(86,-1) -4.085 -DE/DX = 0.0 ! ! Y86 R(86,-2) 2.433 -DE/DX = 0.0244 ! ! Z86 R(86,-3) 13.654 -DE/DX = -0.0034 ! ! X87 R(87,-1) -4.327 -DE/DX = 0.0113 ! ! Y87 R(87,-2) 3.804 -DE/DX = -0.0151 ! ! Z87 R(87,-3) 13.81 -DE/DX = -0.015 ! ! X88 R(88,-1) -5.037 -DE/DX = -0.0014 ! ! Y88 R(88,-2) 4.365 -DE/DX = -0.0063 ! ! Z88 R(88,-3) 14.897 -DE/DX = -0.0035 ! ! X89 R(89,-1) -5.294 -DE/DX = -0.0267 ! ! Y89 R(89,-2) 5.766 -DE/DX = 0.0077 ! ! Z89 R(89,-3) 15.074 -DE/DX = -0.0087 ! ! X90 R(90,-1) -6.016 -DE/DX = 0.0153 ! ! Y90 R(90,-2) 6.186 -DE/DX = 0.0044 ! ! Z90 R(90,-3) 16.207 -DE/DX = -0.0266 ! ! X91 R(91,-1) -6.491 -DE/DX = 0.0101 ! ! Y91 R(91,-2) 5.276 -DE/DX = -0.0262 ! ! Z91 R(91,-3) 17.166 -DE/DX = -0.0087 ! ! X92 R(92,-1) -6.233 -DE/DX = -0.0068 ! ! Y92 R(92,-2) 3.905 -DE/DX = 0.0267 ! ! Z92 R(92,-3) 16.983 -DE/DX = 0.015 ! ! X93 R(93,-1) -5.513 -DE/DX = -0.006 ! ! Y93 R(93,-2) 3.424 -DE/DX = -0.0025 ! ! Z93 R(93,-3) 15.865 -DE/DX = 0.0115 ! ! X94 R(94,-1) -4.782 -DE/DX = -0.2396 ! ! Y94 R(94,-2) 6.764 -DE/DX = -0.0563 ! ! Z94 R(94,-3) 14.034 -DE/DX = 0.1218 ! ! X95 R(95,-1) -3.576 -DE/DX = 0.2985 ! ! Y95 R(95,-2) 6.86 -DE/DX = 0.0466 ! ! Z95 R(95,-3) 14.11 -DE/DX = 0.0003 ! ! X96 R(96,-1) -5.469 -DE/DX = -0.0497 ! ! Y96 R(96,-2) 6.622 -DE/DX = 0.0019 ! ! Z96 R(96,-3) 12.9 -DE/DX = -0.0939 ! ! X97 R(97,-1) -5.86 -DE/DX = -0.051 ! ! Y97 R(97,-2) 0.929 -DE/DX = 0.0777 ! ! Z97 R(97,-3) 16.897 -DE/DX = 0.0761 ! ! X98 R(98,-1) -7.349 -DE/DX = 0.0036 ! ! Y98 R(98,-2) 1.047 -DE/DX = -0.0034 ! ! Z98 R(98,-3) 16.967 -DE/DX = -0.0143 ! ! X99 R(99,-1) -5.251 -DE/DX = -0.0002 ! ! Y99 R(99,-2) 1.273 -DE/DX = -0.0033 ! ! Z99 R(99,-3) 18.22 -DE/DX = -0.0155 ! ! X100 R(100,-1) -5.486 -DE/DX = 0.0322 ! ! Y100 R(100,-2) -0.47 -DE/DX = -0.1028 ! ! Z100 R(100,-3) 16.524 -DE/DX = -0.0247 ! ! R1 R(1,2) 1.0945 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0961 -DE/DX = 0.0 ! ! R4 R(7,8) 1.0173 -DE/DX = 0.0 ! ! R5 R(9,10) 1.0962 -DE/DX = 0.0 ! ! R6 R(11,12) 1.0958 -DE/DX = 0.0 ! ! R7 R(11,13) 1.0952 -DE/DX = 0.0 ! ! R8 R(15,16) 1.0124 -DE/DX = 0.0 ! ! R9 R(17,18) 1.0782 -DE/DX = 0.0 ! ! R10 R(20,21) 1.0783 -DE/DX = 0.0 ! ! R11 R(23,61) 1.8774 -DE/DX = -0.0025 ! ! R12 R(24,25) 1.0111 -DE/DX = 0.0 ! ! R13 R(26,27) 1.092 -DE/DX = 0.0 ! ! R14 R(26,28) 1.0993 -DE/DX = 0.0 ! ! R15 R(31,32) 1.0173 -DE/DX = 0.0 ! ! R16 R(33,34) 1.0928 -DE/DX = 0.0 ! ! R17 R(35,36) 1.0949 -DE/DX = 0.0 ! ! R18 R(35,37) 1.0973 -DE/DX = 0.0 ! ! R19 R(39,40) 1.0125 -DE/DX = 0.0 ! ! R20 R(41,42) 1.0783 -DE/DX = 0.0 ! ! R21 R(44,45) 1.0775 -DE/DX = 0.0 ! ! R22 R(48,49) 1.0101 -DE/DX = 0.0 ! ! R23 R(50,51) 1.0931 -DE/DX = 0.0 ! ! R24 R(50,52) 1.0939 -DE/DX = 0.0 ! ! R25 R(50,53) 1.0911 -DE/DX = 0.0 ! ! R26 R(54,55) 1.0952 -DE/DX = 0.0 ! ! R27 R(55,56) 1.093 -DE/DX = 0.0 ! ! R28 R(55,57) 1.0939 -DE/DX = 0.0 ! ! R29 R(60,61) 1.0167 -DE/DX = -0.0025 ! ! R30 R(62,63) 1.093 -DE/DX = 0.0 ! ! R31 R(64,65) 1.0921 -DE/DX = 0.0 ! ! R32 R(64,66) 1.0981 -DE/DX = 0.0 ! ! R33 R(69,70) 1.0777 -DE/DX = 0.0 ! ! R34 R(71,72) 1.0115 -DE/DX = 0.0 ! ! R35 R(73,74) 1.081 -DE/DX = 0.0 ! ! R36 R(77,78) 1.0099 -DE/DX = 0.0 ! ! R37 R(79,80) 1.0945 -DE/DX = 0.0 ! ! R38 R(79,81) 1.0911 -DE/DX = 0.0 ! ! R39 R(79,82) 1.0935 -DE/DX = 0.0 ! ! R40 R(83,101) 2.7192 -DE/DX = -0.0069 ! ! R41 R(85,113) 1.0827 -DE/DX = 0.0 ! ! R42 R(86,112) 1.086 -DE/DX = 0.0 ! ! R43 R(87,111) 1.0793 -DE/DX = 0.0 ! ! R44 R(90,110) 1.0873 -DE/DX = 0.0 ! ! R45 R(91,109) 1.0845 -DE/DX = 0.0 ! ! R46 R(92,108) 1.0798 -DE/DX = 0.0 ! ! R47 R(95,105) 1.1033 -DE/DX = 0.0 ! ! R48 R(95,106) 1.1277 -DE/DX = 0.0 ! ! R49 R(95,107) 1.1143 -DE/DX = 0.0 ! ! R50 R(96,102) 1.1109 -DE/DX = 0.0 ! ! R51 R(96,103) 1.0957 -DE/DX = 0.0 ! ! R52 R(96,104) 1.1053 -DE/DX = 0.0 ! ! R53 R(100,101) 1.0149 -DE/DX = -0.0036 ! ! A1 A(1,2,3) 110.5447 -DE/DX = 0.0 ! ! A2 A(1,2,4) 106.4621 -DE/DX = 0.0 ! ! A3 A(1,2,5) 107.5244 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.5764 -DE/DX = 0.0 ! ! A5 A(3,2,5) 114.2483 -DE/DX = 0.0 ! ! A6 A(4,2,5) 108.1632 -DE/DX = 0.0 ! ! A7 A(5,7,8) 119.3678 -DE/DX = 0.0036 ! ! A8 A(8,7,9) 117.4564 -DE/DX = 0.0037 ! ! A9 A(7,9,10) 107.976 -DE/DX = 0.001 ! ! A10 A(10,9,11) 108.5683 -DE/DX = -0.0017 ! ! A11 A(10,9,22) 110.6208 -DE/DX = 0.0043 ! ! A12 A(9,11,12) 111.1207 -DE/DX = 0.0021 ! ! A13 A(9,11,13) 107.3794 -DE/DX = 0.0008 ! ! A14 A(12,11,13) 106.2291 -DE/DX = -0.0007 ! ! A15 A(12,11,14) 109.6606 -DE/DX = -0.0006 ! ! A16 A(13,11,14) 109.6492 -DE/DX = 0.0038 ! ! A17 A(14,15,16) 124.5824 -DE/DX = 0.0072 ! ! A18 A(16,15,17) 124.4168 -DE/DX = 0.0072 ! ! A19 A(15,17,18) 127.0599 -DE/DX = -0.0109 ! ! A20 A(18,17,19) 125.5483 -DE/DX = -0.011 ! ! A21 A(14,20,21) 127.897 -DE/DX = -0.0144 ! ! A22 A(19,20,21) 124.7698 -DE/DX = -0.0144 ! ! A23 A(22,24,25) 121.4055 -DE/DX = 0.0007 ! ! A24 A(25,24,26) 116.4519 -DE/DX = 0.0006 ! ! A25 A(24,26,27) 107.4124 -DE/DX = 0.0047 ! ! A26 A(24,26,28) 110.4021 -DE/DX = 0.001 ! ! A27 A(27,26,28) 107.3387 -DE/DX = -0.0011 ! ! A28 A(27,26,29) 111.6487 -DE/DX = 0.0029 ! ! A29 A(28,26,29) 109.3643 -DE/DX = 0.0025 ! ! A30 A(29,31,32) 121.7032 -DE/DX = 0.0025 ! ! A31 A(32,31,33) 112.9588 -DE/DX = 0.0017 ! ! A32 A(31,33,34) 108.1949 -DE/DX = 0.001 ! ! A33 A(34,33,35) 111.9596 -DE/DX = 0.0022 ! ! A34 A(34,33,46) 113.6959 -DE/DX = -0.0001 ! ! A35 A(33,35,36) 107.9298 -DE/DX = -0.0013 ! ! A36 A(33,35,37) 109.5817 -DE/DX = 0.0014 ! ! A37 A(36,35,37) 106.6587 -DE/DX = 0.0 ! ! A38 A(36,35,38) 110.2655 -DE/DX = -0.003 ! ! A39 A(37,35,38) 109.6747 -DE/DX = 0.003 ! ! A40 A(38,39,40) 125.3501 -DE/DX = 0.006 ! ! A41 A(40,39,41) 124.1761 -DE/DX = 0.006 ! ! A42 A(39,41,42) 125.8433 -DE/DX = -0.0103 ! ! A43 A(42,41,43) 126.6563 -DE/DX = -0.0103 ! ! A44 A(38,44,45) 129.4978 -DE/DX = -0.0089 ! ! A45 A(43,44,45) 123.1542 -DE/DX = -0.0089 ! ! A46 A(46,48,49) 120.437 -DE/DX = 0.0035 ! ! A47 A(49,48,50) 119.1824 -DE/DX = 0.0033 ! ! A48 A(48,50,51) 110.3681 -DE/DX = 0.0 ! ! A49 A(48,50,52) 110.4907 -DE/DX = 0.0 ! ! A50 A(48,50,53) 108.8482 -DE/DX = 0.0 ! ! A51 A(51,50,52) 108.2396 -DE/DX = 0.0 ! ! A52 A(51,50,53) 109.4506 -DE/DX = 0.0 ! ! A53 A(52,50,53) 109.4273 -DE/DX = 0.0 ! ! A54 A(54,55,56) 109.9019 -DE/DX = 0.0 ! ! A55 A(54,55,57) 106.9575 -DE/DX = 0.0 ! ! A56 A(54,55,58) 108.7723 -DE/DX = 0.0 ! ! A57 A(56,55,57) 109.3682 -DE/DX = 0.0 ! ! A58 A(56,55,58) 113.2948 -DE/DX = 0.0 ! ! A59 A(57,55,58) 108.3394 -DE/DX = 0.0 ! ! A60 A(58,60,61) 120.2977 -DE/DX = 0.0025 ! ! A61 A(61,60,62) 117.6142 -DE/DX = 0.0017 ! ! A62 A(60,62,63) 105.474 -DE/DX = 0.0046 ! ! A63 A(63,62,64) 110.2002 -DE/DX = -0.0028 ! ! A64 A(63,62,75) 110.5411 -DE/DX = 0.0026 ! ! A65 A(62,64,65) 109.1209 -DE/DX = -0.0014 ! ! A66 A(62,64,66) 110.8313 -DE/DX = 0.0039 ! ! A67 A(65,64,66) 106.2807 -DE/DX = -0.0006 ! ! A68 A(65,64,67) 109.2174 -DE/DX = 0.0025 ! ! A69 A(66,64,67) 108.412 -DE/DX = 0.0004 ! ! A70 A(68,69,70) 127.1622 -DE/DX = -0.0165 ! ! A71 A(70,69,71) 125.308 -DE/DX = -0.0166 ! ! A72 A(69,71,72) 126.4587 -DE/DX = 0.0032 ! ! A73 A(72,71,73) 124.8434 -DE/DX = 0.0031 ! ! A74 A(67,73,74) 130.2778 -DE/DX = 0.0009 ! ! A75 A(71,73,74) 122.3617 -DE/DX = 0.001 ! ! A76 A(75,77,78) 119.2443 -DE/DX = 0.0015 ! ! A77 A(78,77,79) 118.9707 -DE/DX = 0.0016 ! ! A78 A(77,79,80) 110.8529 -DE/DX = 0.0 ! ! A79 A(77,79,81) 108.8489 -DE/DX = 0.0 ! ! A80 A(77,79,82) 110.3007 -DE/DX = 0.0 ! ! A81 A(80,79,81) 109.1226 -DE/DX = 0.0 ! ! A82 A(80,79,82) 108.4468 -DE/DX = 0.0 ! ! A83 A(81,79,82) 109.243 -DE/DX = 0.0 ! ! A84 A(19,83,101) 117.5949 -DE/DX = 0.0146 ! ! A85 A(43,83,101) 103.172 -DE/DX = -0.0182 ! ! A86 A(68,83,101) 109.1045 -DE/DX = 0.0009 ! ! A87 A(84,85,113) 119.5829 -DE/DX = 0.0051 ! ! A88 A(86,85,113) 121.8188 -DE/DX = 0.005 ! ! A89 A(85,86,112) 120.6115 -DE/DX = 0.0004 ! ! A90 A(87,86,112) 118.9492 -DE/DX = 0.0004 ! ! A91 A(86,87,111) 116.2193 -DE/DX = 0.0013 ! ! A92 A(88,87,111) 119.6871 -DE/DX = 0.0012 ! ! A93 A(89,90,110) 117.4748 -DE/DX = 0.0032 ! ! A94 A(91,90,110) 120.5443 -DE/DX = 0.0032 ! ! A95 A(90,91,109) 120.8179 -DE/DX = -0.0055 ! ! A96 A(92,91,109) 120.4684 -DE/DX = -0.0055 ! ! A97 A(91,92,108) 118.0503 -DE/DX = -0.0016 ! ! A98 A(93,92,108) 120.1003 -DE/DX = -0.0016 ! ! A99 A(94,95,105) 114.1059 -DE/DX = 0.0 ! ! A100 A(94,95,106) 119.7557 -DE/DX = 0.0 ! ! A101 A(94,95,107) 112.0997 -DE/DX = 0.0 ! ! A102 A(105,95,106) 103.6359 -DE/DX = 0.0 ! ! A103 A(105,95,107) 103.2435 -DE/DX = 0.0 ! ! A104 A(106,95,107) 102.0841 -DE/DX = 0.0 ! ! A105 A(94,96,102) 117.1526 -DE/DX = 0.0 ! ! A106 A(94,96,103) 111.7837 -DE/DX = 0.0 ! ! A107 A(94,96,104) 110.1446 -DE/DX = 0.0 ! ! A108 A(102,96,103) 106.494 -DE/DX = 0.0 ! ! A109 A(102,96,104) 104.6117 -DE/DX = 0.0 ! ! A110 A(103,96,104) 105.8509 -DE/DX = 0.0 ! ! A111 A(97,100,101) 111.3764 -DE/DX = -0.0312 ! ! D1 D(1,2,5,6) -47.4985 -DE/DX = -0.0007 ! ! D2 D(1,2,5,7) 128.8749 -DE/DX = 0.0007 ! ! D3 D(3,2,5,6) -170.5819 -DE/DX = -0.0007 ! ! D4 D(3,2,5,7) 5.7915 -DE/DX = 0.0007 ! ! D5 D(4,2,5,6) 67.106 -DE/DX = -0.0007 ! ! D6 D(4,2,5,7) -116.5206 -DE/DX = 0.0007 ! ! D7 D(2,5,7,8) 8.138 -DE/DX = -0.0012 ! ! D8 D(6,5,7,8) -175.5976 -DE/DX = 0.0023 ! ! D9 D(5,7,9,10) -29.9594 -DE/DX = 0.0008 ! ! D10 D(8,7,9,10) 142.0249 -DE/DX = 0.0003 ! ! D11 D(8,7,9,11) -99.2629 -DE/DX = 0.0021 ! ! D12 D(8,7,9,22) 22.0145 -DE/DX = -0.0017 ! ! D13 D(7,9,11,12) -178.8595 -DE/DX = -0.0027 ! ! D14 D(7,9,11,13) -63.0844 -DE/DX = -0.0019 ! ! D15 D(10,9,11,12) -60.507 -DE/DX = 0.0009 ! ! D16 D(10,9,11,13) 55.268 -DE/DX = 0.0017 ! ! D17 D(10,9,11,14) 176.0446 -DE/DX = 0.0038 ! ! D18 D(22,9,11,12) 60.8656 -DE/DX = 0.0035 ! ! D19 D(22,9,11,13) 176.6407 -DE/DX = 0.0043 ! ! D20 D(10,9,22,23) -120.3168 -DE/DX = 0.0015 ! ! D21 D(10,9,22,24) 59.5013 -DE/DX = 0.0044 ! ! D22 D(12,11,14,15) 146.534 -DE/DX = 0.0017 ! ! D23 D(12,11,14,20) -36.4227 -DE/DX = 0.0014 ! ! D24 D(13,11,14,15) 30.2579 -DE/DX = 0.0007 ! ! D25 D(13,11,14,20) -152.6988 -DE/DX = 0.0004 ! ! D26 D(11,14,15,16) 0.6775 -DE/DX = 0.0009 ! ! D27 D(20,14,15,16) -177.164 -DE/DX = 0.0 ! ! D28 D(11,14,20,21) 5.5397 -DE/DX = -0.0002 ! ! D29 D(15,14,20,21) -177.1677 -DE/DX = -0.0003 ! ! D30 D(14,15,17,18) -178.2318 -DE/DX = -0.0028 ! ! D31 D(16,15,17,18) -1.0967 -DE/DX = -0.0003 ! ! D32 D(16,15,17,19) 177.1385 -DE/DX = 0.0009 ! ! D33 D(18,17,19,20) 178.2998 -DE/DX = 0.0012 ! ! D34 D(18,17,19,83) 10.5682 -DE/DX = -0.0041 ! ! D35 D(17,19,20,21) 177.2783 -DE/DX = -0.0006 ! ! D36 D(83,19,20,21) -9.4532 -DE/DX = 0.0007 ! ! D37 D(17,19,83,101) -54.9421 -DE/DX = -0.0111 ! ! D38 D(20,19,83,101) 137.0288 -DE/DX = -0.0142 ! ! D39 D(9,22,24,25) 6.2029 -DE/DX = -0.0019 ! ! D40 D(23,22,24,25) -173.9839 -DE/DX = 0.0012 ! ! D41 D(22,24,26,27) -8.2478 -DE/DX = -0.0005 ! ! D42 D(22,24,26,28) 108.4885 -DE/DX = 0.0015 ! ! D43 D(25,24,26,27) 167.0357 -DE/DX = -0.0007 ! ! D44 D(25,24,26,28) -76.2281 -DE/DX = 0.0013 ! ! D45 D(25,24,26,29) 44.9604 -DE/DX = -0.0014 ! ! D46 D(27,26,29,30) -131.7047 -DE/DX = 0.0018 ! ! D47 D(27,26,29,31) 48.8057 -DE/DX = 0.0022 ! ! D48 D(28,26,29,30) 109.6517 -DE/DX = -0.0003 ! ! D49 D(28,26,29,31) -69.838 -DE/DX = 0.0001 ! ! D50 D(26,29,31,32) 7.5689 -DE/DX = -0.0018 ! ! D51 D(30,29,31,32) -171.9036 -DE/DX = -0.0015 ! ! D52 D(29,31,33,34) -16.8012 -DE/DX = 0.0055 ! ! D53 D(32,31,33,34) 152.0035 -DE/DX = 0.0 ! ! D54 D(32,31,33,35) -83.8809 -DE/DX = -0.0013 ! ! D55 D(32,31,33,46) 32.7614 -DE/DX = -0.0026 ! ! D56 D(31,33,35,36) 61.0678 -DE/DX = 0.0022 ! ! D57 D(31,33,35,37) 176.8467 -DE/DX = 0.0022 ! ! D58 D(34,33,35,36) -176.9313 -DE/DX = -0.0002 ! ! D59 D(34,33,35,37) -61.1524 -DE/DX = -0.0002 ! ! D60 D(34,33,35,38) 61.1642 -DE/DX = 0.0046 ! ! D61 D(46,33,35,36) -49.5304 -DE/DX = 0.0005 ! ! D62 D(46,33,35,37) 66.2484 -DE/DX = 0.0005 ! ! D63 D(34,33,46,47) -156.9177 -DE/DX = 0.002 ! ! D64 D(34,33,46,48) 19.5186 -DE/DX = 0.0015 ! ! D65 D(36,35,38,39) 142.2344 -DE/DX = 0.0002 ! ! D66 D(36,35,38,44) -40.8466 -DE/DX = 0.0002 ! ! D67 D(37,35,38,39) 25.0695 -DE/DX = 0.0002 ! ! D68 D(37,35,38,44) -158.0114 -DE/DX = 0.0002 ! ! D69 D(35,38,39,40) -2.2128 -DE/DX = 0.0009 ! ! D70 D(44,38,39,40) -179.9311 -DE/DX = -0.0002 ! ! D71 D(35,38,44,45) 2.723 -DE/DX = -0.0001 ! ! D72 D(39,38,44,45) 179.9134 -DE/DX = 0.0001 ! ! D73 D(38,39,41,42) 179.3677 -DE/DX = -0.0006 ! ! D74 D(40,39,41,42) -0.6985 -DE/DX = 0.0002 ! ! D75 D(40,39,41,43) 179.9974 -DE/DX = 0.0005 ! ! D76 D(42,41,43,44) -179.4013 -DE/DX = 0.0001 ! ! D77 D(42,41,43,83) -10.2198 -DE/DX = -0.0006 ! ! D78 D(41,43,44,45) -179.8754 -DE/DX = -0.0002 ! ! D79 D(83,43,44,45) 9.3626 -DE/DX = 0.0002 ! ! D80 D(41,43,83,101) -28.6458 -DE/DX = 0.0005 ! ! D81 D(44,43,83,101) 139.5851 -DE/DX = -0.0011 ! ! D82 D(33,46,48,49) -0.3693 -DE/DX = 0.0023 ! ! D83 D(47,46,48,49) 175.9663 -DE/DX = 0.0013 ! ! D84 D(46,48,50,51) -57.5445 -DE/DX = -0.0012 ! ! D85 D(46,48,50,52) 62.1356 -DE/DX = -0.0012 ! ! D86 D(46,48,50,53) -177.6813 -DE/DX = -0.0012 ! ! D87 D(49,48,50,51) 124.0782 -DE/DX = 0.0012 ! ! D88 D(49,48,50,52) -116.2417 -DE/DX = 0.0012 ! ! D89 D(49,48,50,53) 3.9414 -DE/DX = 0.0012 ! ! D90 D(54,55,58,59) -60.9163 -DE/DX = 0.0009 ! ! D91 D(54,55,58,60) 119.624 -DE/DX = -0.0009 ! ! D92 D(56,55,58,59) 176.5504 -DE/DX = 0.0009 ! ! D93 D(56,55,58,60) -2.9092 -DE/DX = -0.0009 ! ! D94 D(57,55,58,59) 55.009 -DE/DX = 0.0009 ! ! D95 D(57,55,58,60) -124.4507 -DE/DX = -0.0009 ! ! D96 D(55,58,60,61) 2.292 -DE/DX = -0.0002 ! ! D97 D(59,58,60,61) -177.1527 -DE/DX = -0.0022 ! ! D98 D(58,60,62,63) -2.4915 -DE/DX = -0.0027 ! ! D99 D(61,60,62,63) 174.5311 -DE/DX = -0.0003 ! ! D100 D(61,60,62,64) -66.1644 -DE/DX = -0.0006 ! ! D101 D(61,60,62,75) 54.6596 -DE/DX = -0.0023 ! ! D102 D(60,62,64,65) 54.1328 -DE/DX = -0.0052 ! ! D103 D(60,62,64,66) 170.8366 -DE/DX = -0.0045 ! ! D104 D(63,62,64,65) 170.5599 -DE/DX = -0.0009 ! ! D105 D(63,62,64,66) -72.7364 -DE/DX = -0.0002 ! ! D106 D(63,62,64,67) 49.0082 -DE/DX = 0.0 ! ! D107 D(75,62,64,65) -68.3018 -DE/DX = 0.0021 ! ! D108 D(75,62,64,66) 48.402 -DE/DX = 0.0029 ! ! D109 D(63,62,75,76) -177.4219 -DE/DX = -0.0008 ! ! D110 D(63,62,75,77) 0.4475 -DE/DX = 0.0047 ! ! D111 D(65,64,67,68) 39.7186 -DE/DX = -0.0012 ! ! D112 D(65,64,67,73) -136.8589 -DE/DX = -0.0016 ! ! D113 D(66,64,67,68) -75.6818 -DE/DX = -0.002 ! ! D114 D(66,64,67,73) 107.7407 -DE/DX = -0.0025 ! ! D115 D(64,67,73,74) 0.9374 -DE/DX = 0.0006 ! ! D116 D(68,67,73,74) -175.9217 -DE/DX = 0.0005 ! ! D117 D(67,68,69,70) -175.977 -DE/DX = 0.0019 ! ! D118 D(83,68,69,70) 17.8853 -DE/DX = -0.0032 ! ! D119 D(67,68,83,101) 136.3986 -DE/DX = 0.009 ! ! D120 D(69,68,83,101) -64.0061 -DE/DX = 0.019 ! ! D121 D(68,69,71,72) -175.8261 -DE/DX = -0.0001 ! ! D122 D(70,69,71,72) 0.2721 -DE/DX = -0.0005 ! ! D123 D(70,69,71,73) 175.8728 -DE/DX = 0.0002 ! ! D124 D(69,71,73,74) 176.3694 -DE/DX = 0.0002 ! ! D125 D(72,71,73,67) 176.0183 -DE/DX = -0.0017 ! ! D126 D(72,71,73,74) -7.9416 -DE/DX = 0.0009 ! ! D127 D(62,75,77,78) -0.4239 -DE/DX = -0.0023 ! ! D128 D(76,75,77,78) 177.371 -DE/DX = 0.0036 ! ! D129 D(75,77,79,80) 67.1353 -DE/DX = -0.0004 ! ! D130 D(75,77,79,81) -172.8345 -DE/DX = -0.0004 ! ! D131 D(75,77,79,82) -52.9931 -DE/DX = -0.0004 ! ! D132 D(78,77,79,80) -114.6972 -DE/DX = 0.0004 ! ! D133 D(78,77,79,81) 5.3329 -DE/DX = 0.0004 ! ! D134 D(78,77,79,82) 125.1743 -DE/DX = 0.0004 ! ! D135 D(93,84,85,113) 179.3356 -DE/DX = -0.0006 ! ! D136 D(97,84,85,113) -0.6941 -DE/DX = 0.001 ! ! D137 D(84,85,86,112) 179.4564 -DE/DX = 0.0006 ! ! D138 D(113,85,86,87) -179.341 -DE/DX = 0.0005 ! ! D139 D(113,85,86,112) 0.175 -DE/DX = 0.0 ! ! D140 D(85,86,87,111) 179.2655 -DE/DX = 0.0021 ! ! D141 D(112,86,87,88) -179.4794 -DE/DX = -0.002 ! ! D142 D(112,86,87,111) -0.2585 -DE/DX = 0.0026 ! ! D143 D(111,87,88,89) 0.7715 -DE/DX = 0.0057 ! ! D144 D(111,87,88,93) -179.2002 -DE/DX = -0.0011 ! ! D145 D(88,89,90,110) 179.9985 -DE/DX = 0.002 ! ! D146 D(94,89,90,110) -0.0515 -DE/DX = -0.026 ! ! D147 D(89,90,91,109) 179.6476 -DE/DX = 0.0112 ! ! D148 D(110,90,91,92) -179.9732 -DE/DX = -0.0112 ! ! D149 D(110,90,91,109) -0.3738 -DE/DX = -0.0121 ! ! D150 D(90,91,92,108) 179.2429 -DE/DX = -0.0006 ! ! D151 D(109,91,92,93) -179.634 -DE/DX = -0.0012 ! ! D152 D(109,91,92,108) -0.358 -DE/DX = 0.0002 ! ! D153 D(108,92,93,84) 0.7553 -DE/DX = 0.0 ! ! D154 D(108,92,93,88) -179.2685 -DE/DX = -0.0004 ! ! D155 D(89,94,95,105) -52.8988 -DE/DX = 0.01 ! ! D156 D(89,94,95,106) 70.6946 -DE/DX = 0.01 ! ! D157 D(89,94,95,107) -169.8072 -DE/DX = 0.01 ! ! D158 D(96,94,95,105) 173.2706 -DE/DX = -0.01 ! ! D159 D(96,94,95,106) -63.136 -DE/DX = -0.01 ! ! D160 D(96,94,95,107) 56.3621 -DE/DX = -0.01 ! ! D161 D(89,94,96,102) -73.6017 -DE/DX = 0.0091 ! ! D162 D(89,94,96,103) 49.6683 -DE/DX = 0.0091 ! ! D163 D(89,94,96,104) 167.0493 -DE/DX = 0.0091 ! ! D164 D(95,94,96,102) 60.3607 -DE/DX = -0.0091 ! ! D165 D(95,94,96,103) -176.3692 -DE/DX = -0.0091 ! ! D166 D(95,94,96,104) -58.9882 -DE/DX = -0.0091 ! ! D167 D(84,97,100,101) 94.1871 -DE/DX = 0.002 ! ! D168 D(98,97,100,101) -146.2822 -DE/DX = -0.0294 ! ! D169 D(99,97,100,101) -25.2937 -DE/DX = 0.0293 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C38H51N14O8SZn(1+) Framework group C1[X(C38H51N14O8SZn)] Deg. of freedom 333 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.090714 5.556033 -2.610790 2 6 0 1.084143 5.529358 -2.181868 3 1 0 1.124335 5.252839 -1.131086 4 1 0 0.677872 6.542643 -2.279695 5 6 0 0.241088 4.593015 -3.045064 6 8 0 0.255865 4.695732 -4.278140 7 7 0 -0.429347 3.639733 -2.402990 8 1 0 -0.457559 3.648113 -1.386104 9 6 0 -1.277371 2.670617 -3.092269 10 1 0 -1.676870 3.150966 -3.993043 11 6 0 -0.463237 1.441952 -3.514390 12 1 0 -1.088567 0.718945 -4.050151 13 1 0 0.293779 1.781044 -4.229515 14 6 0 0.213769 0.759818 -2.339492 15 7 0 1.434268 1.163761 -1.990017 16 1 0 1.946785 1.906906 -2.448299 17 6 0 1.874823 0.487919 -0.896213 18 1 0 2.811731 0.626127 -0.380749 19 7 0 0.895462 -0.381172 -0.534978 20 6 0 -0.149762 -0.239707 -1.409526 21 1 0 -1.050545 -0.832132 -1.392176 22 6 0 -2.408296 2.260290 -2.156168 23 8 0 -2.467300 2.711356 -1.010884 24 7 0 -3.304042 1.410562 -2.643864 25 1 0 -3.186127 0.985258 -3.553542 26 6 0 -4.447380 0.961281 -1.860723 27 1 0 -4.308144 1.325368 -0.840704 28 1 0 -5.374811 1.409365 -2.244778 29 6 0 -4.564024 -0.556062 -1.904466 30 8 0 -3.905892 -1.216564 -2.706697 31 7 0 -5.419068 -1.084971 -1.035987 32 1 0 -6.034981 -0.504810 -0.471221 33 6 0 -5.756778 -2.507284 -0.971333 34 1 0 -5.442113 -2.975588 -1.907195 35 6 0 -5.141231 -3.197587 0.250029 36 1 0 -5.541044 -2.714300 1.147492 37 1 0 -5.468140 -4.244515 0.284387 38 6 0 -3.634034 -3.135880 0.250799 39 7 0 -2.945671 -4.181313 -0.207608 40 1 0 -3.349222 -5.049523 -0.537063 41 6 0 -1.612785 -3.923557 -0.175150 42 1 0 -0.831078 -4.600944 -0.479759 43 7 0 -1.451608 -2.673251 0.321858 44 6 0 -2.684290 -2.157158 0.594438 45 1 0 -2.833390 -1.169733 0.999173 46 6 0 -7.271697 -2.416568 -0.809900 47 8 0 -7.756282 -1.569342 -0.057027 48 7 0 -8.022714 -3.219318 -1.552530 49 1 0 -7.595323 -3.861728 -2.204482 50 6 0 -9.476351 -3.159592 -1.463126 51 1 0 -9.802020 -3.339400 -0.435263 52 1 0 -9.838662 -2.174044 -1.769614 53 1 0 -9.901379 -3.922143 -2.117571 54 1 0 -5.007122 2.667609 2.195943 55 6 0 -4.361943 3.462375 1.806630 56 1 0 -4.269119 3.368269 0.721660 57 1 0 -4.845839 4.413175 2.048213 58 6 0 -3.022798 3.407367 2.533360 59 8 0 -2.967158 3.564584 3.757942 60 7 0 -1.947869 3.196206 1.780850 61 1 0 -2.036384 3.115215 0.771250 62 6 0 -0.607675 3.137796 2.347836 63 1 0 -0.733039 3.342070 3.414279 64 6 0 0.012012 1.753640 2.144272 65 1 0 -0.025064 1.497612 1.083218 66 1 0 1.074016 1.756379 2.423354 67 6 0 -0.686959 0.678347 2.939399 68 7 0 -0.508926 -0.587930 2.575535 69 6 0 -1.251826 -1.420382 3.355703 70 1 0 -1.262475 -2.497741 3.332029 71 7 0 -1.921319 -0.653148 4.240958 72 1 0 -2.512264 -0.980423 4.993829 73 6 0 -1.593819 0.653860 4.017806 74 1 0 -2.049229 1.466291 4.566541 75 6 0 0.301018 4.168055 1.713085 76 8 0 0.529758 4.136304 0.493712 77 7 0 0.782030 5.103822 2.526178 78 1 0 0.522289 5.090507 3.502000 79 6 0 1.705923 6.126353 2.056179 80 1 0 1.212398 6.803307 1.351814 81 1 0 2.062499 6.700008 2.913094 82 1 0 2.558963 5.664020 1.551820 83 30 0 0.138587 -1.709447 0.924869 84 6 0 4.044384 -2.122057 0.365326 85 6 0 3.533132 -2.708692 -0.809239 86 6 0 4.334160 -2.728444 -1.946937 87 6 0 5.620371 -2.173988 -1.919016 88 6 0 6.198384 -1.569373 -0.778519 89 6 0 7.513808 -0.997046 -0.730768 90 6 0 7.962713 -0.426700 0.475285 91 6 0 7.162434 -0.401370 1.629545 92 6 0 5.874830 -0.965678 1.571859 93 6 0 5.369882 -1.552909 0.388697 94 7 0 8.391638 -1.018672 -1.983243 95 6 0 8.768407 -2.149085 -2.206046 96 6 0 7.892058 -0.184154 -2.895432 97 16 0 3.095320 -2.074586 1.790366 98 8 0 2.886699 -0.649508 2.192332 99 8 0 3.805553 -2.819827 2.876520 100 7 0 1.771895 -2.718716 1.526076 101 1 0 1.778564 -3.698998 1.788767 102 1 0 6.969006 -0.504512 -3.424092 103 1 0 7.680337 0.803384 -2.470453 104 1 0 8.629936 -0.014399 -3.700708 105 1 0 9.256647 -2.638996 -1.346460 106 1 0 8.033099 -2.922501 -2.570418 107 1 0 9.552309 -2.181408 -2.997387 108 1 0 5.273577 -0.951530 2.468686 109 1 0 7.529524 0.037995 2.550611 110 1 0 8.962543 0.000420 0.486622 111 1 0 6.186945 -2.237325 -2.835486 112 1 0 3.976300 -3.180111 -2.867464 113 1 0 2.540031 -3.139907 -0.802771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0480248 0.0253553 0.0225008 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -347.35942 -89.13621 -42.32680 -37.31118 -37.31056 Alpha occ. eigenvalues -- -37.31027 -19.22446 -19.22402 -19.22278 -19.20243 Alpha occ. eigenvalues -- -19.17471 -19.16227 -19.15578 -19.14534 -14.55103 Alpha occ. eigenvalues -- -14.51620 -14.50672 -14.50623 -14.47778 -14.47365 Alpha occ. eigenvalues -- -14.47340 -14.45741 -14.45613 -14.45441 -14.43063 Alpha occ. eigenvalues -- -14.42569 -14.37886 -14.37433 -10.40301 -10.39897 Alpha occ. eigenvalues -- -10.39550 -10.39459 -10.37121 -10.37087 -10.36357 Alpha occ. eigenvalues -- -10.36012 -10.35656 -10.35522 -10.35424 -10.34252 Alpha occ. eigenvalues -- -10.33852 -10.33742 -10.33164 -10.32797 -10.32205 Alpha occ. eigenvalues -- -10.32020 -10.31614 -10.31436 -10.31342 -10.30308 Alpha occ. eigenvalues -- -10.29634 -10.28352 -10.27938 -10.27166 -10.26530 Alpha occ. eigenvalues -- -10.26409 -10.26171 -10.25758 -10.25709 -10.25509 Alpha occ. eigenvalues -- -10.24792 -10.24791 -10.24629 -10.23813 -10.23314 Alpha occ. eigenvalues -- -10.23225 -8.16231 -6.12726 -6.12646 -6.12542 Alpha occ. eigenvalues -- -4.90609 -3.29781 -3.29644 -3.29605 -1.18165 Alpha occ. eigenvalues -- -1.15584 -1.14928 -1.14158 -1.13914 -1.13565 Alpha occ. eigenvalues -- -1.13380 -1.12144 -1.09813 -1.08547 -1.04625 Alpha occ. eigenvalues -- -1.04201 -1.04174 -1.03695 -1.03520 -1.01327 Alpha occ. eigenvalues -- -1.00476 -0.99870 -0.99781 -0.99650 -0.98981 Alpha occ. eigenvalues -- -0.95261 -0.93443 -0.93094 -0.89827 -0.88655 Alpha occ. eigenvalues -- -0.88549 -0.87753 -0.85507 -0.84806 -0.83665 Alpha occ. eigenvalues -- -0.83041 -0.82256 -0.80483 -0.80140 -0.80069 Alpha occ. eigenvalues -- -0.79109 -0.78580 -0.78411 -0.78114 -0.77979 Alpha occ. eigenvalues -- -0.75280 -0.75077 -0.74595 -0.73723 -0.72893 Alpha occ. eigenvalues -- -0.71765 -0.71311 -0.70743 -0.70141 -0.69783 Alpha occ. eigenvalues -- -0.69089 -0.68997 -0.68468 -0.67828 -0.67327 Alpha occ. eigenvalues -- -0.66790 -0.66407 -0.66052 -0.65752 -0.65063 Alpha occ. eigenvalues -- -0.63315 -0.62913 -0.62587 -0.61935 -0.61845 Alpha occ. eigenvalues -- -0.60887 -0.60263 -0.59227 -0.58843 -0.58437 Alpha occ. eigenvalues -- -0.58294 -0.58209 -0.57870 -0.57834 -0.57590 Alpha occ. eigenvalues -- -0.57414 -0.57340 -0.57170 -0.56943 -0.56449 Alpha occ. eigenvalues -- -0.56152 -0.55822 -0.55815 -0.55643 -0.55336 Alpha occ. eigenvalues -- -0.55096 -0.55000 -0.54954 -0.54555 -0.54406 Alpha occ. eigenvalues -- -0.54170 -0.54073 -0.53966 -0.53650 -0.53491 Alpha occ. eigenvalues -- -0.53321 -0.53279 -0.52861 -0.52737 -0.52367 Alpha occ. eigenvalues -- -0.51986 -0.51692 -0.51650 -0.51158 -0.50721 Alpha occ. eigenvalues -- -0.50314 -0.50160 -0.50002 -0.49768 -0.49620 Alpha occ. eigenvalues -- -0.49102 -0.49022 -0.48981 -0.48456 -0.48409 Alpha occ. eigenvalues -- -0.47787 -0.47678 -0.47557 -0.47463 -0.47002 Alpha occ. eigenvalues -- -0.46780 -0.46492 -0.46170 -0.46108 -0.45460 Alpha occ. eigenvalues -- -0.45149 -0.44998 -0.44463 -0.44440 -0.44408 Alpha occ. eigenvalues -- -0.44019 -0.43574 -0.42816 -0.42477 -0.42432 Alpha occ. eigenvalues -- -0.41872 -0.41557 -0.41197 -0.40817 -0.40462 Alpha occ. eigenvalues -- -0.39860 -0.39810 -0.38370 -0.38071 -0.37993 Alpha occ. eigenvalues -- -0.37436 -0.37076 -0.36681 -0.36645 -0.35973 Alpha occ. eigenvalues -- -0.35848 -0.35586 -0.35221 -0.34964 -0.34479 Alpha occ. eigenvalues -- -0.33951 -0.33208 -0.32891 -0.32364 -0.31978 Alpha occ. eigenvalues -- -0.31663 -0.31609 -0.30965 -0.30432 -0.30104 Alpha occ. eigenvalues -- -0.30037 -0.26693 -0.25195 Alpha virt. eigenvalues -- -0.13362 -0.11393 -0.10980 -0.09512 -0.09004 Alpha virt. eigenvalues -- -0.08674 -0.08129 -0.07678 -0.07044 -0.06912 Alpha virt. eigenvalues -- -0.06627 -0.06407 -0.05613 -0.05249 -0.03922 Alpha virt. eigenvalues -- -0.03832 -0.03609 -0.03283 -0.03107 -0.03019 Alpha virt. eigenvalues -- -0.01924 -0.01738 -0.00988 -0.00760 -0.00515 Alpha virt. eigenvalues -- 0.00767 0.01336 0.01564 0.01831 0.02464 Alpha virt. eigenvalues -- 0.02659 0.02826 0.03688 0.03756 0.04015 Alpha virt. eigenvalues -- 0.04140 0.04324 0.04835 0.04938 0.05000 Alpha virt. eigenvalues -- 0.05364 0.05584 0.05916 0.06048 0.06480 Alpha virt. eigenvalues -- 0.06681 0.06802 0.07131 0.07522 0.07686 Alpha virt. eigenvalues -- 0.07817 0.08065 0.08225 0.08652 0.08837 Alpha virt. eigenvalues -- 0.08879 0.08919 0.09361 0.09458 0.09914 Alpha virt. eigenvalues -- 0.10081 0.10169 0.10295 0.10437 0.10568 Alpha virt. eigenvalues -- 0.10714 0.10865 0.10935 0.11224 0.11550 Alpha virt. eigenvalues -- 0.11858 0.12036 0.12203 0.12275 0.12580 Alpha virt. eigenvalues -- 0.12714 0.12878 0.13153 0.13347 0.13697 Alpha virt. eigenvalues -- 0.13853 0.14128 0.14480 0.14754 0.14808 Alpha virt. eigenvalues -- 0.15293 0.15374 0.15635 0.15849 0.16250 Alpha virt. eigenvalues -- 0.16653 0.16997 0.17172 0.17548 0.18004 Alpha virt. eigenvalues -- 0.18183 0.18353 0.18693 0.19007 0.19566 Alpha virt. eigenvalues -- 0.19828 0.19941 0.20992 0.21776 0.22214 Alpha virt. eigenvalues -- 0.22595 0.22880 0.23514 0.23693 0.23932 Alpha virt. eigenvalues -- 0.24248 0.24931 0.25449 0.26128 0.26432 Alpha virt. eigenvalues -- 0.26539 0.26906 0.27015 0.27703 0.28100 Alpha virt. eigenvalues -- 0.28922 0.29229 0.29255 0.31100 0.31296 Alpha virt. eigenvalues -- 0.31854 0.32562 0.33433 0.33707 0.34276 Alpha virt. eigenvalues -- 0.34783 0.35013 0.35583 0.36326 0.36627 Alpha virt. eigenvalues -- 0.36991 0.37580 0.38400 0.38792 0.39144 Alpha virt. eigenvalues -- 0.39312 0.39534 0.40177 0.40998 0.41911 Alpha virt. eigenvalues -- 0.42139 0.42407 0.42600 0.43009 0.43676 Alpha virt. eigenvalues -- 0.43775 0.44049 0.44192 0.44561 0.44737 Alpha virt. eigenvalues -- 0.45135 0.45213 0.45389 0.45683 0.45876 Alpha virt. eigenvalues -- 0.46184 0.46197 0.46721 0.46940 0.47124 Alpha virt. eigenvalues -- 0.47304 0.47572 0.47787 0.48026 0.48094 Alpha virt. eigenvalues -- 0.48315 0.48488 0.48736 0.49399 0.49514 Alpha virt. eigenvalues -- 0.49644 0.49880 0.50109 0.50492 0.50709 Alpha virt. eigenvalues -- 0.50976 0.51180 0.51683 0.51721 0.51946 Alpha virt. eigenvalues -- 0.52149 0.52530 0.52953 0.53109 0.53429 Alpha virt. eigenvalues -- 0.53731 0.54079 0.54528 0.54623 0.55072 Alpha virt. eigenvalues -- 0.55385 0.55422 0.55660 0.55865 0.56123 Alpha virt. eigenvalues -- 0.56360 0.56622 0.56705 0.57230 0.57369 Alpha virt. eigenvalues -- 0.57987 0.58253 0.58395 0.58614 0.58990 Alpha virt. eigenvalues -- 0.59352 0.59581 0.60273 0.60409 0.60890 Alpha virt. eigenvalues -- 0.61194 0.61641 0.61828 0.62127 0.62684 Alpha virt. eigenvalues -- 0.63124 0.63364 0.63470 0.64113 0.64413 Alpha virt. eigenvalues -- 0.65252 0.65601 0.65968 0.66115 0.66321 Alpha virt. eigenvalues -- 0.66829 0.67222 0.67546 0.67696 0.67973 Alpha virt. eigenvalues -- 0.68382 0.68561 0.68798 0.69181 0.69399 Alpha virt. eigenvalues -- 0.69663 0.69803 0.70036 0.70642 0.71160 Alpha virt. eigenvalues -- 0.71264 0.71693 0.71949 0.72274 0.72362 Alpha virt. eigenvalues -- 0.72600 0.72796 0.73070 0.73473 0.73699 Alpha virt. eigenvalues -- 0.73988 0.74182 0.74654 0.74874 0.75224 Alpha virt. eigenvalues -- 0.75516 0.75740 0.75991 0.76168 0.76441 Alpha virt. eigenvalues -- 0.76704 0.77018 0.77208 0.77413 0.77582 Alpha virt. eigenvalues -- 0.77804 0.78175 0.78285 0.78458 0.78854 Alpha virt. eigenvalues -- 0.79133 0.79379 0.79488 0.79677 0.80057 Alpha virt. eigenvalues -- 0.80261 0.80465 0.80803 0.80998 0.81122 Alpha virt. eigenvalues -- 0.81397 0.81550 0.81787 0.82211 0.82311 Alpha virt. eigenvalues -- 0.82678 0.82748 0.83012 0.83192 0.83502 Alpha virt. eigenvalues -- 0.83900 0.84048 0.84312 0.84662 0.84793 Alpha virt. eigenvalues -- 0.85163 0.85316 0.85582 0.85708 0.86031 Alpha virt. eigenvalues -- 0.86292 0.86365 0.86452 0.86893 0.87182 Alpha virt. eigenvalues -- 0.87463 0.87631 0.87929 0.88556 0.88919 Alpha virt. eigenvalues -- 0.89069 0.89247 0.89361 0.89600 0.90059 Alpha virt. eigenvalues -- 0.90290 0.90688 0.90797 0.91088 0.91517 Alpha virt. eigenvalues -- 0.91620 0.91906 0.92188 0.92568 0.93310 Alpha virt. eigenvalues -- 0.93886 0.94600 0.95104 0.95418 0.95641 Alpha virt. eigenvalues -- 0.96077 0.96269 0.96985 0.97073 0.97432 Alpha virt. eigenvalues -- 0.98216 0.98890 0.99221 0.99301 0.99588 Alpha virt. eigenvalues -- 1.00029 1.00355 1.00789 1.01406 1.01575 Alpha virt. eigenvalues -- 1.02385 1.03435 1.03841 1.04025 1.04499 Alpha virt. eigenvalues -- 1.04906 1.05502 1.06092 1.06457 1.06551 Alpha virt. eigenvalues -- 1.06943 1.07344 1.07928 1.08517 1.08902 Alpha virt. eigenvalues -- 1.09292 1.09700 1.10527 1.11581 1.11692 Alpha virt. eigenvalues -- 1.12268 1.12471 1.13289 1.14143 1.15063 Alpha virt. eigenvalues -- 1.15308 1.15456 1.15828 1.16037 1.17078 Alpha virt. eigenvalues -- 1.17445 1.17812 1.18418 1.18747 1.19178 Alpha virt. eigenvalues -- 1.19314 1.19625 1.20201 1.20572 1.20783 Alpha virt. eigenvalues -- 1.21331 1.21674 1.22518 1.22835 1.23208 Alpha virt. eigenvalues -- 1.23413 1.24378 1.24455 1.24770 1.25063 Alpha virt. eigenvalues -- 1.25693 1.26492 1.26874 1.27027 1.27356 Alpha virt. eigenvalues -- 1.28469 1.28945 1.29180 1.29968 1.30208 Alpha virt. eigenvalues -- 1.30942 1.31258 1.31532 1.31940 1.32106 Alpha virt. eigenvalues -- 1.33161 1.34008 1.34695 1.34941 1.35271 Alpha virt. eigenvalues -- 1.35746 1.36058 1.36451 1.36573 1.37023 Alpha virt. eigenvalues -- 1.37173 1.37451 1.37659 1.38140 1.38762 Alpha virt. eigenvalues -- 1.39551 1.39857 1.40061 1.40210 1.40814 Alpha virt. eigenvalues -- 1.40991 1.41169 1.41671 1.41959 1.42163 Alpha virt. eigenvalues -- 1.42640 1.42751 1.42866 1.43802 1.43953 Alpha virt. eigenvalues -- 1.44097 1.45032 1.45097 1.45573 1.45874 Alpha virt. eigenvalues -- 1.46250 1.46753 1.47426 1.48053 1.48653 Alpha virt. eigenvalues -- 1.49226 1.49633 1.51683 1.51983 1.52371 Alpha virt. eigenvalues -- 1.53036 1.53605 1.54770 1.55923 1.57148 Alpha virt. eigenvalues -- 1.58218 1.58556 1.59049 1.60020 1.61130 Alpha virt. eigenvalues -- 1.61472 1.61661 1.63159 1.64151 1.64469 Alpha virt. eigenvalues -- 1.64706 1.65024 1.65232 1.65615 1.66076 Alpha virt. eigenvalues -- 1.66296 1.67364 1.67833 1.68080 1.68369 Alpha virt. eigenvalues -- 1.68906 1.69195 1.69724 1.70171 1.71503 Alpha virt. eigenvalues -- 1.71621 1.72158 1.72344 1.72598 1.73162 Alpha virt. eigenvalues -- 1.73260 1.73664 1.74902 1.75465 1.75936 Alpha virt. eigenvalues -- 1.76439 1.76837 1.76886 1.77446 1.77795 Alpha virt. eigenvalues -- 1.77988 1.78389 1.78799 1.79037 1.79142 Alpha virt. eigenvalues -- 1.79598 1.79729 1.80206 1.80965 1.81054 Alpha virt. eigenvalues -- 1.81263 1.81859 1.81990 1.82503 1.83155 Alpha virt. eigenvalues -- 1.83164 1.83479 1.83654 1.83885 1.84123 Alpha virt. eigenvalues -- 1.85168 1.85212 1.85587 1.86339 1.86715 Alpha virt. eigenvalues -- 1.86914 1.87342 1.87910 1.88015 1.88451 Alpha virt. eigenvalues -- 1.89249 1.89397 1.89757 1.89958 1.90139 Alpha virt. eigenvalues -- 1.90465 1.90629 1.91395 1.91899 1.92100 Alpha virt. eigenvalues -- 1.92223 1.92695 1.92839 1.93405 1.93889 Alpha virt. eigenvalues -- 1.94393 1.94751 1.94844 1.95218 1.95602 Alpha virt. eigenvalues -- 1.95746 1.96079 1.96346 1.96717 1.97115 Alpha virt. eigenvalues -- 1.97634 1.97922 1.98483 1.98871 1.99193 Alpha virt. eigenvalues -- 1.99576 2.00083 2.00214 2.00339 2.01051 Alpha virt. eigenvalues -- 2.01747 2.02426 2.03160 2.03387 2.03927 Alpha virt. eigenvalues -- 2.04873 2.05388 2.05823 2.06807 2.07467 Alpha virt. eigenvalues -- 2.07578 2.08028 2.08545 2.09165 2.09745 Alpha virt. eigenvalues -- 2.10051 2.10168 2.10631 2.11027 2.11632 Alpha virt. eigenvalues -- 2.12397 2.12601 2.12679 2.12903 2.13490 Alpha virt. eigenvalues -- 2.13865 2.13974 2.14942 2.15274 2.15555 Alpha virt. eigenvalues -- 2.15723 2.16120 2.16238 2.16621 2.16690 Alpha virt. eigenvalues -- 2.16995 2.17331 2.17667 2.18152 2.18291 Alpha virt. eigenvalues -- 2.18716 2.19050 2.19833 2.20151 2.20487 Alpha virt. eigenvalues -- 2.21481 2.21752 2.22141 2.22450 2.23286 Alpha virt. eigenvalues -- 2.23484 2.23968 2.24380 2.24773 2.25474 Alpha virt. eigenvalues -- 2.25610 2.26121 2.26277 2.26477 2.27135 Alpha virt. eigenvalues -- 2.27496 2.27754 2.28157 2.28706 2.29439 Alpha virt. eigenvalues -- 2.29542 2.30289 2.31061 2.31417 2.31973 Alpha virt. eigenvalues -- 2.32086 2.32567 2.32777 2.33341 2.33553 Alpha virt. eigenvalues -- 2.34694 2.35310 2.35442 2.36113 2.37096 Alpha virt. eigenvalues -- 2.37262 2.38219 2.38416 2.38702 2.39200 Alpha virt. eigenvalues -- 2.39977 2.40841 2.41769 2.42013 2.43455 Alpha virt. eigenvalues -- 2.43813 2.44038 2.44562 2.45393 2.45610 Alpha virt. eigenvalues -- 2.46495 2.47313 2.47600 2.48430 2.49683 Alpha virt. eigenvalues -- 2.50121 2.51101 2.51844 2.52128 2.53033 Alpha virt. eigenvalues -- 2.53185 2.54184 2.54259 2.54894 2.55992 Alpha virt. eigenvalues -- 2.56525 2.56939 2.57511 2.57935 2.58166 Alpha virt. eigenvalues -- 2.58815 2.59044 2.59918 2.59984 2.60659 Alpha virt. eigenvalues -- 2.61278 2.62086 2.63288 2.63526 2.63838 Alpha virt. eigenvalues -- 2.64698 2.65361 2.66686 2.66961 2.67748 Alpha virt. eigenvalues -- 2.67905 2.68848 2.69396 2.70505 2.71286 Alpha virt. eigenvalues -- 2.71590 2.72929 2.73708 2.74110 2.75480 Alpha virt. eigenvalues -- 2.75872 2.76384 2.76955 2.78052 2.78911 Alpha virt. eigenvalues -- 2.81200 2.81497 2.82229 2.82510 2.83558 Alpha virt. eigenvalues -- 2.83776 2.83943 2.85812 2.85877 2.87204 Alpha virt. eigenvalues -- 2.87773 2.88441 2.89273 2.91498 2.91967 Alpha virt. eigenvalues -- 2.92342 2.92694 2.92979 2.94198 2.95518 Alpha virt. eigenvalues -- 2.97332 2.98354 2.98900 3.00015 3.00883 Alpha virt. eigenvalues -- 3.02141 3.03059 3.04995 3.07627 3.08329 Alpha virt. eigenvalues -- 3.08702 3.09602 3.10796 3.11877 3.14220 Alpha virt. eigenvalues -- 3.28650 3.38896 3.76871 3.83568 3.85110 Alpha virt. eigenvalues -- 3.85541 3.87693 3.88273 3.89071 3.91445 Alpha virt. eigenvalues -- 3.92442 3.94029 3.94765 3.96458 3.96732 Alpha virt. eigenvalues -- 3.98272 3.99881 4.02610 4.03435 4.03586 Alpha virt. eigenvalues -- 4.03955 4.04285 4.04956 4.06753 4.08204 Alpha virt. eigenvalues -- 4.08474 4.09750 4.10647 4.12097 4.13376 Alpha virt. eigenvalues -- 4.14391 4.15023 4.15315 4.16405 4.18031 Alpha virt. eigenvalues -- 4.18100 4.19034 4.21090 4.21690 4.23774 Alpha virt. eigenvalues -- 4.24932 4.26386 4.26558 4.27711 4.29334 Alpha virt. eigenvalues -- 4.30466 4.31557 4.31849 4.32613 4.35266 Alpha virt. eigenvalues -- 4.38606 4.41020 4.41528 4.43716 4.46181 Alpha virt. eigenvalues -- 4.47811 4.49053 4.50136 4.51569 4.58883 Alpha virt. eigenvalues -- 4.62046 4.63671 4.76390 47.33096 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.171777 2 C -0.579507 3 H 0.207338 4 H 0.181429 5 C 0.567626 6 O -0.529229 7 N -0.623121 8 H 0.383011 9 C -0.049007 10 H 0.209717 11 C -0.382261 12 H 0.171701 13 H 0.201045 14 C 0.324736 15 N -0.572734 16 H 0.374294 17 C 0.233822 18 H 0.237974 19 N -0.555455 20 C -0.061449 21 H 0.192544 22 C 0.631467 23 O -0.549039 24 N -0.583688 25 H 0.357268 26 C -0.243609 27 H 0.210833 28 H 0.204722 29 C 0.615637 30 O -0.542025 31 N -0.610089 32 H 0.366190 33 C -0.051670 34 H 0.184263 35 C -0.370368 36 H 0.204542 37 H 0.169500 38 C 0.348690 39 N -0.579967 40 H 0.370682 41 C 0.244560 42 H 0.229811 43 N -0.577707 44 C -0.032633 45 H 0.212429 46 C 0.621747 47 O -0.534163 48 N -0.583275 49 H 0.341903 50 C -0.307581 51 H 0.196401 52 H 0.196989 53 H 0.172222 54 H 0.166541 55 C -0.553251 56 H 0.169411 57 H 0.197452 58 C 0.589816 59 O -0.542306 60 N -0.615562 61 H 0.405081 62 C -0.091178 63 H 0.181161 64 C -0.367673 65 H 0.193554 66 H 0.215049 67 C 0.305496 68 N -0.571370 69 C 0.226815 70 H 0.208708 71 N -0.547583 72 H 0.369239 73 C -0.040938 74 H 0.227489 75 C 0.648588 76 O -0.550314 77 N -0.579524 78 H 0.356160 79 C -0.309326 80 H 0.190319 81 H 0.174125 82 H 0.188788 83 Zn 0.896329 84 C -0.174681 85 C -0.171688 86 C -0.120547 87 C -0.225143 88 C 0.185330 89 C 0.098081 90 C -0.167349 91 C -0.148973 92 C -0.192532 93 C 0.079439 94 N -0.266567 95 C -0.325980 96 C -0.314064 97 S 1.245051 98 O -0.639603 99 O -0.586297 100 N -0.895244 101 H 0.350327 102 H 0.106417 103 H 0.154338 104 H 0.147376 105 H 0.152354 106 H 0.080714 107 H 0.130063 108 H 0.209181 109 H 0.152320 110 H 0.148311 111 H 0.151093 112 H 0.134033 113 H 0.144852 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.018964 3 H 0.000000 4 H 0.000000 5 C 0.567626 6 O -0.529229 7 N -0.240109 8 H 0.000000 9 C 0.160710 10 H 0.000000 11 C -0.009515 12 H 0.000000 13 H 0.000000 14 C 0.324736 15 N -0.198440 16 H 0.000000 17 C 0.471796 18 H 0.000000 19 N -0.555455 20 C 0.131096 21 H 0.000000 22 C 0.631467 23 O -0.549039 24 N -0.226420 25 H 0.000000 26 C 0.171947 27 H 0.000000 28 H 0.000000 29 C 0.615637 30 O -0.542025 31 N -0.243899 32 H 0.000000 33 C 0.132593 34 H 0.000000 35 C 0.003674 36 H 0.000000 37 H 0.000000 38 C 0.348690 39 N -0.209285 40 H 0.000000 41 C 0.474371 42 H 0.000000 43 N -0.577707 44 C 0.179796 45 H 0.000000 46 C 0.621747 47 O -0.534163 48 N -0.241372 49 H 0.000000 50 C 0.258032 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 C -0.019847 56 H 0.000000 57 H 0.000000 58 C 0.589816 59 O -0.542306 60 N -0.210481 61 H 0.000000 62 C 0.089983 63 H 0.000000 64 C 0.040930 65 H 0.000000 66 H 0.000000 67 C 0.305496 68 N -0.571370 69 C 0.435523 70 H 0.000000 71 N -0.178345 72 H 0.000000 73 C 0.186551 74 H 0.000000 75 C 0.648588 76 O -0.550314 77 N -0.223365 78 H 0.000000 79 C 0.243906 80 H 0.000000 81 H 0.000000 82 H 0.000000 83 Zn 0.896329 84 C -0.174681 85 C -0.026836 86 C 0.013485 87 C -0.074050 88 C 0.185330 89 C 0.098081 90 C -0.019038 91 C 0.003347 92 C 0.016648 93 C 0.079439 94 N -0.266567 95 C 0.037152 96 C 0.094068 97 S 1.245051 98 O -0.639603 99 O -0.586297 100 N -0.544917 101 H 0.000000 102 H 0.000000 103 H 0.000000 104 H 0.000000 105 H 0.000000 106 H 0.000000 107 H 0.000000 108 H 0.000000 109 H 0.000000 110 H 0.000000 111 H 0.000000 112 H 0.000000 113 H 0.000000 Sum of Mulliken charges= 1.00000 Entering OneElI... OneElI was handed784728471 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 781790188 working-precision words and 31293 shell-pairs Electronic moments (au): -486.00000000 -6.96912342 -3.51674055 -0.76210578 -30993.00909981-12820.93787321 -7937.04161410 67.52045216 3.70023072 26.32177944-34912.13166958-38602.52040285 -1882.23670279 13716.69182380 80507.44500556 41621.66480742 -666.75958819-15561.32618414 -204.43457099 6763.49479349 ************************************************************ 87550.27716365***************-23940.79621810 50622.67702355 33262.95657086********************************************* *************** -8419.60315206 45584.21027910 Electronic spatial extent (au): = 51750.9886 Nuclear moments (au): 487.00000000 0.00000000 0.00000000 0.00000000 30797.59632401 12605.20229634 7675.31447231 0.00000000 0.00000000 0.00000000 33922.23860449 38323.54535639 2119.08744154-14128.23098485-80914.74708181-42006.69301077 462.53581397 15443.86848175 346.60064062 -6671.76276900 ***************752979.91948767255098.22958527242956.08932496 -82474.69879100119042.05346082 27126.44864183-50840.56884553 -32314.93783259534105.57284167344909.18092867213518.23443051 188376.28249165 9883.91511982-43977.76402420 Total moments (au): 1.00000000 -6.96912342 -3.51674055 -0.76210578 -195.41277580 -215.73557687 -261.72714180 67.52045216 3.70023072 26.32177944 -989.89306508 -278.97504647 236.85073874 -411.53916105 -407.30207625 -385.02820335 -204.22377423 -117.45770238 142.16606963 91.73202449 -91314.62400776-36879.51523362-26281.34032667 9247.23869376 5075.57837265 5175.14705467 3185.65242374 -217.89182198 948.01873827-21208.77459855-21157.90191453-12458.31103739 1888.95768435 1464.31196775 1606.44625491 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.7137 Y= -8.9387 Z= -1.9371 Tot= 19.9356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -262.8369 YY= -290.1717 ZZ= -352.0319 XY= 90.8173 XZ= 4.9769 YZ= 35.4037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.8433 YY= 11.5085 ZZ= -50.3518 XY= 90.8173 XZ= 4.9769 YZ= 35.4037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -704.5677 YYY= -198.5637 ZZZ= 168.5812 XYY= -292.9177 XXY= -289.9019 XXZ= -274.0482 XZZ= -145.3586 YZZ= -83.6019 YYZ= 101.1883 XYZ= 65.2913 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-34393.4632 YYYY=-13890.5927 ZZZZ= -9898.8122 XXXY= 3482.9532 XXXZ= 1911.7060 YYYX= 1949.2084 YYYZ= 1199.8694 ZZZX= -82.0685 ZZZY= 357.0693 XXYY= -7988.2408 XXZZ= -7969.0797 YYZZ= -4692.3969 XXYZ= 711.4720 YYXZ= 551.5301 ZZXY= 605.0646 N-N= 1.141032989722D+04 E-N=-3.461288918016D+04 KE= 4.994665590394D+03 Leave Link 601 at Wed Apr 8 00:37:18 2015, MaxMem= 786432000 cpu: 16.9 Merz-Kollman atomic radii used. Read replacement radii for each type of atom: Atom Element Radius 1 1 1.20 2 6 1.50 3 1 1.20 4 1 1.20 5 6 1.50 6 8 1.40 7 7 1.50 8 1 1.20 9 6 1.50 10 1 1.20 11 6 1.50 12 1 1.20 13 1 1.20 14 6 1.50 15 7 1.50 16 1 1.20 17 6 1.50 18 1 1.20 19 7 1.50 20 6 1.50 21 1 1.20 22 6 1.50 23 8 1.40 24 7 1.50 25 1 1.20 26 6 1.50 27 1 1.20 28 1 1.20 29 6 1.50 30 8 1.40 31 7 1.50 32 1 1.20 33 6 1.50 34 1 1.20 35 6 1.50 36 1 1.20 37 1 1.20 38 6 1.50 39 7 1.50 40 1 1.20 41 6 1.50 42 1 1.20 43 7 1.50 44 6 1.50 45 1 1.20 46 6 1.50 47 8 1.40 48 7 1.50 49 1 1.20 50 6 1.50 51 1 1.20 52 1 1.20 53 1 1.20 54 1 1.20 55 6 1.50 56 1 1.20 57 1 1.20 58 6 1.50 59 8 1.40 60 7 1.50 61 1 1.20 62 6 1.50 63 1 1.20 64 6 1.50 65 1 1.20 66 1 1.20 67 6 1.50 68 7 1.50 69 6 1.50 70 1 1.20 71 7 1.50 72 1 1.20 73 6 1.50 74 1 1.20 75 6 1.50 76 8 1.40 77 7 1.50 78 1 1.20 79 6 1.50 80 1 1.20 81 1 1.20 82 1 1.20 83 30 1.00 84 6 1.50 85 6 1.50 86 6 1.50 87 6 1.50 88 6 1.50 89 6 1.50 90 6 1.50 91 6 1.50 92 6 1.50 93 6 1.50 94 7 1.50 95 6 1.50 96 6 1.50 97 16 1.75 98 8 1.40 99 8 1.40 100 7 1.50 101 1 1.20 102 1 1.20 103 1 1.20 104 1 1.20 105 1 1.20 106 1 1.20 107 1 1.20 108 1 1.20 109 1 1.20 110 1 1.20 111 1 1.20 112 1 1.20 113 1 1.20 Generate VDW surfaces: Layer= 4 Dens= 1 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 2.090714 5.556033 -2.610790 Atomic Center 2 is at 1.084143 5.529358 -2.181868 Atomic Center 3 is at 1.124335 5.252839 -1.131086 Atomic Center 4 is at 0.677872 6.542643 -2.279695 Atomic Center 5 is at 0.241088 4.593015 -3.045064 Atomic Center 6 is at 0.255865 4.695732 -4.278140 Atomic Center 7 is at -0.429347 3.639733 -2.402990 Atomic Center 8 is at -0.457559 3.648113 -1.386104 Atomic Center 9 is at -1.277371 2.670617 -3.092269 Atomic Center 10 is at -1.676870 3.150966 -3.993043 Atomic Center 11 is at -0.463237 1.441952 -3.514390 Atomic Center 12 is at -1.088567 0.718945 -4.050151 Atomic Center 13 is at 0.293779 1.781044 -4.229515 Atomic Center 14 is at 0.213769 0.759818 -2.339492 Atomic Center 15 is at 1.434268 1.163761 -1.990017 Atomic Center 16 is at 1.946785 1.906906 -2.448299 Atomic Center 17 is at 1.874823 0.487919 -0.896213 Atomic Center 18 is at 2.811731 0.626127 -0.380749 Atomic Center 19 is at 0.895462 -0.381172 -0.534978 Atomic Center 20 is at -0.149762 -0.239707 -1.409526 Atomic Center 21 is at -1.050545 -0.832132 -1.392176 Atomic Center 22 is at -2.408296 2.260290 -2.156168 Atomic Center 23 is at -2.467300 2.711356 -1.010884 Atomic Center 24 is at -3.304042 1.410562 -2.643864 Atomic Center 25 is at -3.186127 0.985258 -3.553542 Atomic Center 26 is at -4.447380 0.961281 -1.860723 Atomic Center 27 is at -4.308144 1.325368 -0.840704 Atomic Center 28 is at -5.374811 1.409365 -2.244778 Atomic Center 29 is at -4.564024 -0.556062 -1.904466 Atomic Center 30 is at -3.905892 -1.216564 -2.706697 Atomic Center 31 is at -5.419068 -1.084971 -1.035987 Atomic Center 32 is at -6.034981 -0.504810 -0.471221 Atomic Center 33 is at -5.756778 -2.507284 -0.971333 Atomic Center 34 is at -5.442113 -2.975588 -1.907195 Atomic Center 35 is at -5.141231 -3.197587 0.250029 Atomic Center 36 is at -5.541044 -2.714300 1.147492 Atomic Center 37 is at -5.468140 -4.244515 0.284387 Atomic Center 38 is at -3.634034 -3.135880 0.250799 Atomic Center 39 is at -2.945671 -4.181313 -0.207608 Atomic Center 40 is at -3.349222 -5.049523 -0.537063 Atomic Center 41 is at -1.612785 -3.923557 -0.175150 Atomic Center 42 is at -0.831078 -4.600944 -0.479759 Atomic Center 43 is at -1.451608 -2.673251 0.321858 Atomic Center 44 is at -2.684290 -2.157158 0.594438 Atomic Center 45 is at -2.833390 -1.169733 0.999173 Atomic Center 46 is at -7.271697 -2.416568 -0.809900 Atomic Center 47 is at -7.756282 -1.569342 -0.057027 Atomic Center 48 is at -8.022714 -3.219318 -1.552530 Atomic Center 49 is at -7.595323 -3.861728 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4.636990 1.032672 ESP Fit Center 684 is at 3.546442 5.664020 0.192672 ESP Fit Center 685 is at 2.864111 6.603168 0.192672 ESP Fit Center 686 is at 2.864111 4.724871 0.192672 ESP Fit Center 687 is at 2.558963 5.664020 -0.128180 ESP Fit Center 688 is at 5.237320 -3.850323 0.365326 ESP Fit Center 689 is at 3.274311 -4.508834 0.240761 ESP Fit Center 690 is at 4.288628 -4.362998 0.240761 ESP Fit Center 691 is at 3.786259 -4.793381 -0.809239 ESP Fit Center 692 is at 3.274311 -0.908550 -1.859239 ESP Fit Center 693 is at 2.342167 -1.334246 -1.859239 ESP Fit Center 694 is at 5.089656 -4.382749 -0.896937 ESP Fit Center 695 is at 3.589490 -0.764910 -1.946937 ESP Fit Center 696 is at 3.589490 -4.691978 -1.946937 ESP Fit Center 697 is at 4.587287 -4.813133 -1.946937 ESP Fit Center 698 is at 5.527096 -4.456710 -1.946937 ESP Fit Center 699 is at 4.075339 -0.928302 -2.996937 ESP Fit Center 700 is at 3.143195 -1.353998 -2.996937 ESP Fit Center 701 is at 2.589175 -2.216070 -2.996937 ESP Fit Center 702 is at 6.375867 -3.828294 -0.869016 ESP Fit Center 703 is at 4.875701 -0.210454 -1.919016 ESP Fit Center 704 is at 5.873498 -4.258677 -1.919016 ESP Fit Center 705 is at 6.813307 -3.902254 -1.919016 ESP Fit Center 706 is at 4.429407 -0.799542 -2.969016 ESP Fit Center 707 is at 5.095371 -1.264662 -3.737669 ESP Fit Center 708 is at 6.953880 -3.223679 0.271481 ESP Fit Center 709 is at 5.453714 0.394161 -0.778519 ESP Fit Center 710 is at 7.391320 -3.297640 -0.778519 ESP Fit Center 711 is at 5.939563 0.230769 -1.828519 ESP Fit Center 712 is at 8.269304 -2.651351 0.319232 ESP Fit Center 713 is at 6.769138 0.966488 -0.730768 ESP Fit Center 714 is at 8.718209 -2.081006 1.525285 ESP Fit Center 715 is at 9.492662 -1.409939 1.525285 ESP Fit Center 716 is at 8.215840 1.657988 0.475285 ESP Fit Center 717 is at 7.218043 1.536834 0.475285 ESP Fit Center 718 is at 9.155649 -2.154966 0.475285 ESP Fit Center 719 is at 7.703892 1.373442 -0.574715 ESP Fit Center 720 is at 5.971469 0.973076 2.679545 ESP Fit Center 721 is at 7.917930 -2.055675 2.679545 ESP Fit Center 722 is at 8.692382 -1.384608 2.679545 ESP Fit Center 723 is at 8.355370 1.326896 1.629545 ESP Fit Center 724 is at 7.415561 1.683319 1.629545 ESP Fit Center 725 is at 6.417763 1.562164 1.629545 ESP Fit Center 726 is at 7.415561 -2.486059 1.629545 ESP Fit Center 727 is at 6.903612 1.398772 0.579545 ESP Fit Center 728 is at 5.971469 0.973076 0.579545 ESP Fit Center 729 is at 6.399830 -1.875004 3.390512 ESP Fit Center 730 is at 5.616009 0.834464 2.621859 ESP Fit Center 731 is at 6.630326 -2.619983 2.621859 ESP Fit Center 732 is at 5.130160 0.997856 1.571859 ESP Fit Center 733 is at 7.067766 -2.693944 1.571859 ESP Fit Center 734 is at 5.616009 0.834464 0.521859 ESP Fit Center 735 is at 6.125378 -3.207214 1.438697 ESP Fit Center 736 is at 4.625212 0.410625 0.388697 ESP Fit Center 737 is at 5.623009 -3.637598 0.388697 ESP Fit Center 738 is at 6.562818 -3.281175 0.388697 ESP Fit Center 739 is at 5.111061 0.247233 -0.661303 ESP Fit Center 740 is at 10.210292 -1.018672 -0.933243 ESP Fit Center 741 is at 9.921587 -0.035434 -0.933243 ESP Fit Center 742 is at 10.251096 -0.042754 -1.983243 ESP Fit Center 743 is at 9.584574 0.709594 -1.983243 ESP Fit Center 744 is at 9.021534 -4.233773 -2.206046 ESP Fit Center 745 is at 6.147073 0.328220 -1.845432 ESP Fit Center 746 is at 7.633237 1.615988 -3.945432 ESP Fit Center 747 is at 6.701093 1.190292 -3.945432 ESP Fit Center 748 is at 7.367058 0.725172 -4.714086 ESP Fit Center 749 is at 3.626827 -1.153988 3.997740 ESP Fit Center 750 is at 2.032304 -2.074586 3.997740 ESP Fit Center 751 is at 1.257423 -1.534931 3.317916 ESP Fit Center 752 is at 3.626827 -4.403273 1.245190 ESP Fit Center 753 is at 2.886699 -0.649508 4.152332 ESP Fit Center 754 is at 3.866699 -0.649508 3.889742 ESP Fit Center 755 is at 3.376699 0.199197 3.889742 ESP Fit Center 756 is at 2.396699 0.199197 3.889742 ESP Fit Center 757 is at 1.906699 -0.649508 3.889742 ESP Fit Center 758 is at 4.259933 0.348204 3.172332 ESP Fit Center 759 is at 3.411228 0.964824 3.172332 ESP Fit Center 760 is at 2.362171 0.964824 3.172332 ESP Fit Center 761 is at 3.866699 1.047902 2.192332 ESP Fit Center 762 is at 2.886699 1.310492 2.192332 ESP Fit Center 763 is at 4.259933 0.348204 1.212332 ESP Fit Center 764 is at 3.411228 0.964824 1.212332 ESP Fit Center 765 is at 2.362171 0.964824 1.212332 ESP Fit Center 766 is at 3.805553 -2.819827 4.836520 ESP Fit Center 767 is at 4.785553 -2.819827 4.573930 ESP Fit Center 768 is at 4.295553 -1.971122 4.573930 ESP Fit Center 769 is at 3.315553 -1.971122 4.573930 ESP Fit Center 770 is at 2.825553 -2.819827 4.573930 ESP Fit Center 771 is at 3.315553 -3.668532 4.573930 ESP Fit Center 772 is at 4.295553 -3.668532 4.573930 ESP Fit Center 773 is at 5.502963 -2.819827 3.856520 ESP Fit Center 774 is at 4.330082 -1.205494 3.856520 ESP Fit Center 775 is at 2.432320 -3.817539 3.856520 ESP Fit Center 776 is at 3.281025 -4.434159 3.856520 ESP Fit Center 777 is at 4.330082 -4.434159 3.856520 ESP Fit Center 778 is at 5.178787 -3.817539 3.856520 ESP Fit Center 779 is at 5.765553 -2.819827 2.876520 ESP Fit Center 780 is at 2.825553 -4.517237 2.876520 ESP Fit Center 781 is at 3.805553 -4.779827 2.876520 ESP Fit Center 782 is at 4.785553 -4.517237 2.876520 ESP Fit Center 783 is at 5.502963 -3.799827 2.876520 ESP Fit Center 784 is at 4.330082 -4.434159 1.896520 ESP Fit Center 785 is at 5.178787 -3.817539 1.896520 ESP Fit Center 786 is at 0.721895 -2.718716 3.344729 ESP Fit Center 787 is at 0.580930 -4.093163 0.476076 ESP Fit Center 788 is at 0.721895 -2.718716 -0.292578 ESP Fit Center 789 is at 1.778564 -3.698998 3.468767 ESP Fit Center 790 is at 0.979676 -4.279424 3.147916 ESP Fit Center 791 is at 2.083711 -4.638147 3.147916 ESP Fit Center 792 is at 0.277146 -4.245469 2.307916 ESP Fit Center 793 is at 0.979676 -5.082712 2.307916 ESP Fit Center 794 is at 2.056014 -5.272499 2.307916 ESP Fit Center 795 is at 3.002530 -4.726028 2.307916 ESP Fit Center 796 is at 0.277146 -4.245469 1.269619 ESP Fit Center 797 is at 0.979676 -5.082712 1.269619 ESP Fit Center 798 is at 2.056014 -5.272499 1.269619 ESP Fit Center 799 is at 3.002530 -4.726028 1.269619 ESP Fit Center 800 is at 2.083711 -4.638147 0.429619 ESP Fit Center 801 is at 5.467588 0.041959 -2.904944 ESP Fit Center 802 is at 6.170118 0.879202 -3.943241 ESP Fit Center 803 is at 5.467588 0.041959 -3.943241 ESP Fit Center 804 is at 5.467588 -1.050983 -3.943241 ESP Fit Center 805 is at 6.170118 0.075914 -4.783241 ESP Fit Center 806 is at 6.170118 -1.084938 -4.783241 ESP Fit Center 807 is at 7.274154 -1.443661 -4.783241 ESP Fit Center 808 is at 6.969006 -0.504512 -5.104092 ESP Fit Center 809 is at 7.985485 1.742532 -1.111304 ESP Fit Center 810 is at 6.881449 1.383809 -1.111304 ESP Fit Center 811 is at 8.904303 1.830414 -1.951304 ESP Fit Center 812 is at 7.957787 2.376885 -1.951304 ESP Fit Center 813 is at 6.881449 2.187097 -1.951304 ESP Fit Center 814 is at 6.178919 1.349855 -1.951304 ESP Fit Center 815 is at 8.904303 1.830414 -2.989601 ESP Fit Center 816 is at 7.957787 2.376885 -2.989601 ESP Fit Center 817 is at 6.881449 2.187097 -2.989601 ESP Fit Center 818 is at 6.178919 1.349855 -2.989601 ESP Fit Center 819 is at 7.985485 1.742532 -3.829601 ESP Fit Center 820 is at 10.227711 -0.014399 -3.181559 ESP Fit Center 821 is at 9.853903 1.012631 -3.181559 ESP Fit Center 822 is at 10.227711 -0.014399 -4.219856 ESP Fit Center 823 is at 9.853903 1.012631 -4.219856 ESP Fit Center 824 is at 8.907387 1.559102 -4.219856 ESP Fit Center 825 is at 9.853903 -1.041429 -4.219856 ESP Fit Center 826 is at 9.617416 -0.014399 -5.059856 ESP Fit Center 827 is at 8.935084 0.924750 -5.059856 ESP Fit Center 828 is at 7.831049 0.566027 -5.059856 ESP Fit Center 829 is at 7.831049 -0.594825 -5.059856 ESP Fit Center 830 is at 8.935084 -0.953547 -5.059856 ESP Fit Center 831 is at 8.629936 -0.014399 -5.380708 ESP Fit Center 832 is at 9.256647 -2.638996 0.333540 ESP Fit Center 833 is at 10.244126 -2.638996 0.012689 ESP Fit Center 834 is at 8.457760 -3.219422 0.012689 ESP Fit Center 835 is at 9.561795 -3.578145 0.012689 ESP Fit Center 836 is at 10.854422 -2.638996 -0.827311 ESP Fit Center 837 is at 10.480614 -1.611966 -0.827311 ESP Fit Center 838 is at 8.457760 -4.022710 -0.827311 ESP Fit Center 839 is at 9.534098 -4.212497 -0.827311 ESP Fit Center 840 is at 10.480614 -3.666026 -0.827311 ESP Fit Center 841 is at 10.854422 -2.638996 -1.865608 ESP Fit Center 842 is at 9.534098 -4.212497 -1.865608 ESP Fit Center 843 is at 10.480614 -3.666026 -1.865608 ESP Fit Center 844 is at 7.234211 -3.502927 -1.211270 ESP Fit Center 845 is at 7.234211 -4.306215 -2.051270 ESP Fit Center 846 is at 8.310549 -4.496002 -2.051270 ESP Fit Center 847 is at 7.234211 -4.306215 -3.089567 ESP Fit Center 848 is at 8.310549 -4.496002 -3.089567 ESP Fit Center 849 is at 7.234211 -3.502927 -3.929567 ESP Fit Center 850 is at 8.338247 -3.861650 -3.929567 ESP Fit Center 851 is at 8.033099 -2.922501 -4.250418 ESP Fit Center 852 is at 11.150084 -2.181408 -2.478238 ESP Fit Center 853 is at 10.776276 -1.154378 -2.478238 ESP Fit Center 854 is at 10.776276 -3.208438 -2.478238 ESP Fit Center 855 is at 11.150084 -2.181408 -3.516535 ESP Fit Center 856 is at 10.776276 -1.154378 -3.516535 ESP Fit Center 857 is at 9.829760 -3.754909 -3.516535 ESP Fit Center 858 is at 10.776276 -3.208438 -3.516535 ESP Fit Center 859 is at 10.539789 -2.181408 -4.356535 ESP Fit Center 860 is at 9.857457 -1.242260 -4.356535 ESP Fit Center 861 is at 8.753422 -1.600982 -4.356535 ESP Fit Center 862 is at 8.753422 -2.761834 -4.356535 ESP Fit Center 863 is at 9.857457 -3.120557 -4.356535 ESP Fit Center 864 is at 9.552309 -2.181408 -4.677387 ESP Fit Center 865 is at 5.273577 -0.951530 4.148686 ESP Fit Center 866 is at 6.261057 -0.951530 3.827835 ESP Fit Center 867 is at 5.578725 -0.012381 3.827835 ESP Fit Center 868 is at 4.474690 -0.371104 3.827835 ESP Fit Center 869 is at 5.578725 -1.890678 3.827835 ESP Fit Center 870 is at 5.551028 0.621972 2.987835 ESP Fit Center 871 is at 4.474690 0.432184 2.987835 ESP Fit Center 872 is at 7.529524 0.037995 4.230611 ESP Fit Center 873 is at 8.517004 0.037995 3.909760 ESP Fit Center 874 is at 7.834672 0.977144 3.909760 ESP Fit Center 875 is at 6.730637 0.618421 3.909760 ESP Fit Center 876 is at 6.730637 -0.542430 3.909760 ESP Fit Center 877 is at 7.834672 -0.901153 3.909760 ESP Fit Center 878 is at 9.127299 0.037995 3.069760 ESP Fit Center 879 is at 8.753491 1.065025 3.069760 ESP Fit Center 880 is at 7.806975 1.611497 3.069760 ESP Fit Center 881 is at 6.730637 1.421709 3.069760 ESP Fit Center 882 is at 8.753491 -0.989035 3.069760 ESP Fit Center 883 is at 8.753491 1.065025 2.031463 ESP Fit Center 884 is at 7.806975 1.611497 2.031463 ESP Fit Center 885 is at 9.950022 0.000420 1.845770 ESP Fit Center 886 is at 9.267691 0.939568 1.845770 ESP Fit Center 887 is at 10.560318 0.000420 1.005770 ESP Fit Center 888 is at 10.186509 1.027450 1.005770 ESP Fit Center 889 is at 9.239994 1.573921 1.005770 ESP Fit Center 890 is at 10.186509 -1.026610 1.005770 ESP Fit Center 891 is at 10.560318 0.000420 -0.032527 ESP Fit Center 892 is at 10.186509 1.027450 -0.032527 ESP Fit Center 893 is at 9.239994 1.573921 -0.032527 ESP Fit Center 894 is at 10.186509 -1.026610 -0.032527 ESP Fit Center 895 is at 9.950022 0.000420 -0.872527 ESP Fit Center 896 is at 9.267691 0.939568 -0.872527 ESP Fit Center 897 is at 6.464396 -3.810826 -3.354635 ESP Fit Center 898 is at 7.174425 -2.237325 -4.194635 ESP Fit Center 899 is at 5.388058 -1.656899 -4.194635 ESP Fit Center 900 is at 5.388058 -2.817750 -4.194635 ESP Fit Center 901 is at 6.492093 -3.176473 -4.194635 ESP Fit Center 902 is at 6.186945 -2.237325 -4.515486 ESP Fit Center 903 is at 3.177412 -4.563825 -2.348316 ESP Fit Center 904 is at 2.474882 -2.633640 -3.386613 ESP Fit Center 905 is at 2.474882 -3.726582 -3.386613 ESP Fit Center 906 is at 3.177412 -4.563825 -3.386613 ESP Fit Center 907 is at 4.253750 -4.753612 -3.386613 ESP Fit Center 908 is at 5.200266 -4.207141 -3.386613 ESP Fit Center 909 is at 4.963779 -3.180111 -4.226613 ESP Fit Center 910 is at 4.281447 -2.240963 -4.226613 ESP Fit Center 911 is at 3.177412 -2.599685 -4.226613 ESP Fit Center 912 is at 3.177412 -3.760537 -4.226613 ESP Fit Center 913 is at 4.281447 -4.119260 -4.226613 ESP Fit Center 914 is at 3.976300 -3.180111 -4.547464 ESP Fit Center 915 is at 1.038614 -3.686379 -0.283622 ESP Fit Center 916 is at 1.741144 -4.523621 -0.283622 ESP Fit Center 917 is at 2.817482 -4.713409 -0.283622 ESP Fit Center 918 is at 1.038614 -2.593436 -1.321919 ESP Fit Center 919 is at 1.038614 -3.686379 -1.321919 ESP Fit Center 920 is at 1.741144 -4.523621 -1.321919 ESP Fit Center 921 is at 2.817482 -4.713409 -1.321919 ESP Fit Center 922 is at 1.741144 -2.559482 -2.161919 ESP Fit Center 923 is at 1.741144 -3.720333 -2.161919 ESP Fit Center 924 is at 3.753483 5.556033 -1.650790 ESP Fit Center 925 is at 3.435922 6.533384 -1.650790 ESP Fit Center 926 is at 3.435922 4.578682 -1.650790 ESP Fit Center 927 is at 4.010714 5.556033 -2.610790 ESP Fit Center 928 is at 3.753483 6.516033 -2.610790 ESP Fit Center 929 is at 3.050714 7.218802 -2.610790 ESP Fit Center 930 is at 3.050714 3.893264 -2.610790 ESP Fit Center 931 is at 3.753483 4.596033 -2.610790 ESP Fit Center 932 is at 3.753483 5.556033 -3.570790 ESP Fit Center 933 is at 3.435922 6.533384 -3.570790 ESP Fit Center 934 is at 2.604538 7.137420 -3.570790 ESP Fit Center 935 is at 2.604538 3.974646 -3.570790 ESP Fit Center 936 is at 3.435922 4.578682 -3.570790 ESP Fit Center 937 is at 3.050714 5.556033 -4.273559 ESP Fit Center 938 is at 2.570714 6.387418 -4.273559 ESP Fit Center 939 is at 2.570714 4.724649 -4.273559 ESP Fit Center 940 is at 2.662667 6.543814 -0.685493 ESP Fit Center 941 is at 1.863626 7.236187 -0.685493 ESP Fit Center 942 is at -0.716245 6.057999 -0.685493 ESP Fit Center 943 is at 2.543001 7.358708 -1.647818 ESP Fit Center 944 is at 2.543001 3.700007 -1.647818 ESP Fit Center 945 is at 1.863626 7.236187 -3.678244 ESP Fit Center 946 is at -0.220873 6.230190 -0.171086 ESP Fit Center 947 is at 2.084335 3.590070 -1.131086 ESP Fit Center 948 is at 1.157872 7.374028 -0.616926 ESP Fit Center 949 is at 0.197872 7.374028 -0.616926 ESP Fit Center 950 is at 1.191696 8.124030 -1.319695 ESP Fit Center 951 is at 0.164049 8.124030 -1.319695 ESP Fit Center 952 is at -0.667336 7.519994 -1.319695 ESP Fit Center 953 is at -0.984896 6.542643 -1.319695 ESP Fit Center 954 is at 1.637872 8.205412 -2.279695 ESP Fit Center 955 is at 0.677872 8.462643 -2.279695 ESP Fit Center 956 is at -0.282128 8.205412 -2.279695 ESP Fit Center 957 is at -0.984896 7.502643 -2.279695 ESP Fit Center 958 is at -1.242128 6.542643 -2.279695 ESP Fit Center 959 is at 2.023081 7.519994 -3.239695 ESP Fit Center 960 is at 1.191696 8.124030 -3.239695 ESP Fit Center 961 is at 0.164049 8.124030 -3.239695 ESP Fit Center 962 is at -0.667336 7.519994 -3.239695 ESP Fit Center 963 is at 1.157872 7.374028 -3.942464 ESP Fit Center 964 is at 0.197872 7.374028 -3.942464 ESP Fit Center 965 is at -1.867023 5.608228 -2.511014 ESP Fit Center 966 is at -1.217770 6.422366 -3.579114 ESP Fit Center 967 is at -1.867023 5.608228 -3.579114 ESP Fit Center 968 is at 2.349199 3.577802 -3.579114 ESP Fit Center 969 is at 2.439704 4.695732 -4.776587 ESP Fit Center 970 is at 2.189558 5.710612 -4.776587 ESP Fit Center 971 is at 1.496427 6.492996 -4.776587 ESP Fit Center 972 is at 0.519098 6.863648 -4.776587 ESP Fit Center 973 is at -0.518534 6.737656 -4.776587 ESP Fit Center 974 is at -1.378761 6.143885 -4.776587 ESP Fit Center 975 is at -1.864515 5.218358 -4.776587 ESP Fit Center 976 is at 2.189558 3.680851 -4.776587 ESP Fit Center 977 is at 2.007168 4.695732 -5.674757 ESP Fit Center 978 is at 1.672699 5.725121 -5.674757 ESP Fit Center 979 is at 0.797048 6.361319 -5.674757 ESP Fit Center 980 is at -0.285317 6.361319 -5.674757 ESP Fit Center 981 is at -1.160968 5.725121 -5.674757 ESP Fit Center 982 is at -1.495437 4.695732 -5.674757 ESP Fit Center 983 is at -0.285317 3.030144 -5.674757 ESP Fit Center 984 is at 0.797048 3.030144 -5.674757 ESP Fit Center 985 is at 1.672699 3.666342 -5.674757 ESP Fit Center 986 is at 1.227765 4.695732 -6.296310 ESP Fit Center 987 is at 0.741815 5.537421 -6.296310 ESP Fit Center 988 is at -0.230084 5.537421 -6.296310 ESP Fit Center 989 is at -0.716034 4.695732 -6.296310 ESP Fit Center 990 is at -0.230084 3.854042 -6.296310 ESP Fit Center 991 is at 0.741815 3.854042 -6.296310 ESP Fit Center 992 is at 0.255865 4.695732 -6.518140 ESP Fit Center 993 is at -1.888205 5.469083 -1.868940 ESP Fit Center 994 is at -2.636870 4.813735 -3.993043 ESP Fit Center 995 is at -3.339639 4.110966 -3.993043 ESP Fit Center 996 is at -2.190694 4.732353 -4.953043 ESP Fit Center 997 is at -3.022078 4.128317 -4.953043 ESP Fit Center 998 is at -3.339639 3.150966 -4.953043 ESP Fit Center 999 is at -0.716870 3.150966 -5.655812 ESP Fit Center 1000 is at -2.156870 3.982350 -5.655812 ESP Fit Center 1001 is at -2.636870 3.150966 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1309 is at -10.318662 -1.342659 -0.106845 ESP Fit Center 1310 is at -10.352485 -0.592657 -0.809614 ESP Fit Center 1311 is at -11.183870 -1.196693 -0.809614 ESP Fit Center 1312 is at -8.878662 -0.511275 -1.769614 ESP Fit Center 1313 is at -9.838662 -0.254044 -1.769614 ESP Fit Center 1314 is at -10.798662 -0.511275 -1.769614 ESP Fit Center 1315 is at -11.501430 -1.214044 -1.769614 ESP Fit Center 1316 is at -11.758662 -2.174044 -1.769614 ESP Fit Center 1317 is at -9.324838 -0.592657 -2.729614 ESP Fit Center 1318 is at -10.352485 -0.592657 -2.729614 ESP Fit Center 1319 is at -11.183870 -1.196693 -2.729614 ESP Fit Center 1320 is at -11.501430 -2.174044 -2.729614 ESP Fit Center 1321 is at -9.358662 -1.342659 -3.432383 ESP Fit Center 1322 is at -10.318662 -1.342659 -3.432383 ESP Fit Center 1323 is at -10.798662 -2.174044 -3.432383 ESP Fit Center 1324 is at -9.838662 -2.174044 -3.689614 ESP Fit Center 1325 is at -11.246588 -4.899494 -1.157571 ESP Fit Center 1326 is at -10.415203 -5.503530 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-5.967122 2.667609 3.858712 ESP Fit Center 1345 is at -5.487122 1.836225 3.858712 ESP Fit Center 1346 is at -4.527122 1.836225 3.858712 ESP Fit Center 1347 is at -6.352330 3.644960 3.155943 ESP Fit Center 1348 is at -6.669891 2.667609 3.155943 ESP Fit Center 1349 is at -6.352330 1.690258 3.155943 ESP Fit Center 1350 is at -5.520946 1.086222 3.155943 ESP Fit Center 1351 is at -4.493298 1.086222 3.155943 ESP Fit Center 1352 is at -6.927122 2.667609 2.195943 ESP Fit Center 1353 is at -6.669891 1.707609 2.195943 ESP Fit Center 1354 is at -5.967122 1.004840 2.195943 ESP Fit Center 1355 is at -5.007122 0.747609 2.195943 ESP Fit Center 1356 is at -4.047122 1.004840 2.195943 ESP Fit Center 1357 is at -6.669891 2.667609 1.235943 ESP Fit Center 1358 is at -6.352330 1.690258 1.235943 ESP Fit Center 1359 is at -5.520946 1.086222 1.235943 ESP Fit Center 1360 is at -4.493298 1.086222 1.235943 ESP Fit Center 1361 is at -5.403264 3.462375 3.968956 ESP Fit Center 1362 is at -6.701770 3.462375 1.272580 ESP Fit Center 1363 is at -3.841283 1.181212 1.272580 ESP Fit Center 1364 is at -3.582460 5.169204 0.310255 ESP Fit Center 1365 is at -4.628982 5.319671 0.310255 ESP Fit Center 1366 is at -5.590721 4.880460 0.310255 ESP Fit Center 1367 is at -6.162331 3.991016 0.310255 ESP Fit Center 1368 is at -6.162331 2.933733 0.310255 ESP Fit Center 1369 is at -3.755295 4.949656 -0.238340 ESP Fit Center 1370 is at -4.782943 4.949656 -0.238340 ESP Fit Center 1371 is at -5.614327 4.345620 -0.238340 ESP Fit Center 1372 is at -5.931888 3.368269 -0.238340 ESP Fit Center 1373 is at -4.749119 4.199654 -0.941108 ESP Fit Center 1374 is at -5.229119 3.368269 -0.941108 ESP Fit Center 1375 is at -5.325839 5.244559 3.710981 ESP Fit Center 1376 is at -5.805839 4.413175 3.710981 ESP Fit Center 1377 is at -4.332015 5.994562 3.008213 ESP Fit Center 1378 is at -5.359663 5.994562 3.008213 ESP Fit Center 1379 is at -6.191047 5.390525 3.008213 ESP Fit Center 1380 is at -6.508608 4.413175 3.008213 ESP Fit Center 1381 is at -3.885839 6.075943 2.048213 ESP Fit Center 1382 is at -4.845839 6.333175 2.048213 ESP Fit Center 1383 is at -5.805839 6.075943 2.048213 ESP Fit Center 1384 is at -6.508608 5.373175 2.048213 ESP Fit Center 1385 is at -6.765839 4.413175 2.048213 ESP Fit Center 1386 is at -4.332015 5.994562 1.088213 ESP Fit Center 1387 is at -5.359663 5.994562 1.088213 ESP Fit Center 1388 is at -6.191047 5.390525 1.088213 ESP Fit Center 1389 is at -6.508608 4.413175 1.088213 ESP Fit Center 1390 is at -5.325839 5.244559 0.385444 ESP Fit Center 1391 is at -1.563940 5.236718 3.067411 ESP Fit Center 1392 is at -2.502137 5.688530 3.067411 ESP Fit Center 1393 is at -3.543458 5.688530 3.067411 ESP Fit Center 1394 is at -2.502137 5.688530 1.999310 ESP Fit Center 1395 is at -3.543458 1.126205 1.999310 ESP Fit Center 1396 is at -2.967158 3.564584 5.997942 ESP Fit Center 1397 is at -1.995258 3.564584 5.776112 ESP Fit Center 1398 is at -2.481208 4.406274 5.776112 ESP Fit Center 1399 is at -3.453108 4.406274 5.776112 ESP Fit Center 1400 is at -3.939058 3.564584 5.776112 ESP Fit Center 1401 is at -3.453108 2.722894 5.776112 ESP Fit Center 1402 is at -1.550324 4.593974 5.154559 ESP Fit Center 1403 is at -2.425976 5.230172 5.154559 ESP Fit Center 1404 is at -3.508340 5.230172 5.154559 ESP Fit Center 1405 is at -4.383991 4.593974 5.154559 ESP Fit Center 1406 is at -4.718461 3.564584 5.154559 ESP Fit Center 1407 is at -4.383991 2.535194 5.154559 ESP Fit Center 1408 is at -1.726596 5.361848 4.256389 ESP Fit Center 1409 is at -2.703925 5.732500 4.256389 ESP Fit Center 1410 is at -3.741558 5.606509 4.256389 ESP Fit Center 1411 is at -4.601785 5.012737 4.256389 ESP Fit Center 1412 is at -5.087538 4.087211 4.256389 ESP Fit Center 1413 is at -5.087538 3.041957 4.256389 ESP Fit Center 1414 is at -4.601785 2.116431 4.256389 ESP Fit Center 1415 is at -1.726596 5.361848 3.259495 ESP Fit Center 1416 is at -2.703925 5.732500 3.259495 ESP Fit Center 1417 is at -3.741558 5.606509 3.259495 ESP Fit Center 1418 is at -2.468529 5.477369 1.246800 ESP Fit Center 1419 is at -2.468529 0.915044 1.246800 ESP Fit Center 1420 is at -2.214908 5.053503 0.284475 ESP Fit Center 1421 is at 1.268720 3.137796 3.844211 ESP Fit Center 1422 is at -0.733039 3.342070 5.334279 ESP Fit Center 1423 is at 0.226961 3.342070 5.077048 ESP Fit Center 1424 is at -0.253039 4.173454 5.077048 ESP Fit Center 1425 is at -1.213039 4.173454 5.077048 ESP Fit Center 1426 is at -0.253039 2.510685 5.077048 ESP Fit Center 1427 is at 0.929730 3.342070 4.374279 ESP Fit Center 1428 is at -1.246863 4.923457 4.374279 ESP Fit Center 1429 is at 1.074016 1.756379 4.343354 ESP Fit Center 1430 is at 2.034016 1.756379 4.086123 ESP Fit Center 1431 is at 1.554016 2.587763 4.086123 ESP Fit Center 1432 is at 1.554016 0.924995 4.086123 ESP Fit Center 1433 is at 2.736784 1.756379 3.383354 ESP Fit Center 1434 is at 2.419224 2.733730 3.383354 ESP Fit Center 1435 is at 2.994016 1.756379 2.423354 ESP Fit Center 1436 is at 2.736784 2.716379 2.423354 ESP Fit Center 1437 is at 2.736784 1.756379 1.463354 ESP Fit Center 1438 is at 2.419224 2.733730 1.463354 ESP Fit Center 1439 is at 1.189437 0.678347 4.435775 ESP Fit Center 1440 is at 0.891566 1.692803 4.435775 ESP Fit Center 1441 is at 0.532395 -0.587930 4.737860 ESP Fit Center 1442 is at 1.367469 -0.587930 4.071910 ESP Fit Center 1443 is at 1.069598 -1.602386 4.071910 ESP Fit Center 1444 is at -0.731165 -2.322193 5.518028 ESP Fit Center 1445 is at 0.624570 -1.420382 4.852078 ESP Fit Center 1446 is at 0.326698 -2.434839 4.852078 ESP Fit Center 1447 is at 0.856285 -2.435595 3.889753 ESP Fit Center 1448 is at -1.742475 -3.329126 4.994798 ESP Fit Center 1449 is at -0.782475 -3.329126 4.994798 ESP Fit Center 1450 is at -2.607683 -3.475092 4.292029 ESP Fit Center 1451 is at -1.776299 -4.079128 4.292029 ESP Fit Center 1452 is at -0.748651 -4.079128 4.292029 ESP Fit Center 1453 is at 0.082733 -3.475092 4.292029 ESP Fit Center 1454 is at -2.925244 -3.457741 3.332029 ESP Fit Center 1455 is at -2.222475 -4.160510 3.332029 ESP Fit Center 1456 is at -1.262475 -4.417741 3.332029 ESP Fit Center 1457 is at -0.302475 -4.160510 3.332029 ESP Fit Center 1458 is at -1.776299 -4.079128 2.372029 ESP Fit Center 1459 is at -0.748651 -4.079128 2.372029 ESP Fit Center 1460 is at -0.879998 -0.653148 6.403284 ESP Fit Center 1461 is at -1.400658 0.248662 6.403284 ESP Fit Center 1462 is at -0.044923 -0.653148 5.737334 ESP Fit Center 1463 is at -1.141836 -2.359978 5.737334 ESP Fit Center 1464 is at -0.342794 -1.667605 5.737334 ESP Fit Center 1465 is at -4.029430 0.362064 4.775008 ESP Fit Center 1466 is at -4.029430 0.362064 3.706908 ESP Fit Center 1467 is at -4.261146 -0.653148 3.706908 ESP Fit Center 1468 is at -4.029430 -1.668361 3.706908 ESP Fit Center 1469 is at -3.380177 -2.482499 3.706908 ESP Fit Center 1470 is at -3.721707 -0.124507 2.744583 ESP Fit Center 1471 is at -3.721707 -1.181790 2.744583 ESP Fit Center 1472 is at -2.512264 -0.980423 6.913829 ESP Fit Center 1473 is at -1.552264 -0.980423 6.656598 ESP Fit Center 1474 is at -2.032264 -0.149038 6.656598 ESP Fit Center 1475 is at -2.992264 -0.149038 6.656598 ESP Fit Center 1476 is at -3.472264 -0.980423 6.656598 ESP Fit Center 1477 is at -2.992264 -1.811807 6.656598 ESP Fit Center 1478 is at -2.032264 -1.811807 6.656598 ESP Fit Center 1479 is at -3.857472 -0.003072 5.953829 ESP Fit Center 1480 is at -4.175033 -0.980423 5.953829 ESP Fit Center 1481 is at -3.857472 -1.957774 5.953829 ESP Fit Center 1482 is at -3.026088 -2.561810 5.953829 ESP Fit Center 1483 is at -1.998440 -2.561810 5.953829 ESP Fit Center 1484 is at -4.175033 -0.020423 4.993829 ESP Fit Center 1485 is at -4.432264 -0.980423 4.993829 ESP Fit Center 1486 is at -4.175033 -1.940423 4.993829 ESP Fit Center 1487 is at -3.472264 -2.643191 4.993829 ESP Fit Center 1488 is at -2.512264 -2.900423 4.993829 ESP Fit Center 1489 is at -1.593819 0.653860 6.417806 ESP Fit Center 1490 is at -0.552498 0.653860 6.180132 ESP Fit Center 1491 is at 0.282577 0.653860 5.514182 ESP Fit Center 1492 is at -0.015295 1.668316 5.514182 ESP Fit Center 1493 is at -3.933646 0.653860 4.551857 ESP Fit Center 1494 is at -3.933646 0.653860 3.483756 ESP Fit Center 1495 is at -2.049229 1.466291 6.486541 ESP Fit Center 1496 is at -1.089229 1.466291 6.229309 ESP Fit Center 1497 is at -1.569229 2.297676 6.229309 ESP Fit Center 1498 is at -2.529229 2.297676 6.229309 ESP Fit Center 1499 is at -3.009229 1.466291 6.229309 ESP Fit Center 1500 is at -2.529229 0.634907 6.229309 ESP Fit Center 1501 is at -0.704020 2.443642 5.526541 ESP Fit Center 1502 is at -1.535405 3.047678 5.526541 ESP Fit Center 1503 is at -3.711997 1.466291 5.526541 ESP Fit Center 1504 is at -3.969229 1.466291 4.566541 ESP Fit Center 1505 is at 2.409129 3.152842 2.247135 ESP Fit Center 1506 is at -1.157840 5.997405 1.179034 ESP Fit Center 1507 is at 2.463451 3.121424 0.992159 ESP Fit Center 1508 is at 2.713597 4.136304 -0.004735 ESP Fit Center 1509 is at -0.244642 6.178229 -0.004735 ESP Fit Center 1510 is at -1.104868 5.584457 -0.004735 ESP Fit Center 1511 is at 2.463451 3.121424 -0.004735 ESP Fit Center 1512 is at 2.658425 5.103822 4.022553 ESP Fit Center 1513 is at 0.514991 6.961119 4.022553 ESP Fit Center 1514 is at 1.561513 3.396993 4.022553 ESP Fit Center 1515 is at 2.360554 4.089366 4.022553 ESP Fit Center 1516 is at -0.676828 6.933173 3.060228 ESP Fit Center 1517 is at -1.326081 6.119035 3.060228 ESP Fit Center 1518 is at 2.240888 3.274472 3.060228 ESP Fit Center 1519 is at 2.890141 4.088609 3.060228 ESP Fit Center 1520 is at -0.676828 6.933173 1.992128 ESP Fit Center 1521 is at -1.326081 6.119035 1.992128 ESP Fit Center 1522 is at 0.522289 5.090507 5.422000 ESP Fit Center 1523 is at 1.482289 5.090507 5.164769 ESP Fit Center 1524 is at 1.002289 5.921892 5.164769 ESP Fit Center 1525 is at 0.042289 5.921892 5.164769 ESP Fit Center 1526 is at -0.437711 5.090507 5.164769 ESP Fit Center 1527 is at 0.042289 4.259123 5.164769 ESP Fit Center 1528 is at 1.002289 4.259123 5.164769 ESP Fit Center 1529 is at 0.008465 6.671894 4.462000 ESP Fit Center 1530 is at -0.822920 6.067858 4.462000 ESP Fit Center 1531 is at -1.140480 5.090507 4.462000 ESP Fit Center 1532 is at 1.036112 3.509120 4.462000 ESP Fit Center 1533 is at 1.867497 4.113156 4.462000 ESP Fit Center 1534 is at 3.284447 5.111897 3.552554 ESP Fit Center 1535 is at 1.185262 8.407515 2.590229 ESP Fit Center 1536 is at 0.247064 7.955703 2.590229 ESP Fit Center 1537 is at 3.814034 7.141565 1.522129 ESP Fit Center 1538 is at 3.164781 7.955703 1.522129 ESP Fit Center 1539 is at 3.284447 7.140809 0.559803 ESP Fit Center 1540 is at 0.698574 8.384694 2.311814 ESP Fit Center 1541 is at -0.132810 7.780658 2.311814 ESP Fit Center 1542 is at 2.172398 8.466076 1.351814 ESP Fit Center 1543 is at 1.212398 8.723307 1.351814 ESP Fit Center 1544 is at 0.252398 8.466076 1.351814 ESP Fit Center 1545 is at -0.450371 7.763307 1.351814 ESP Fit Center 1546 is at -0.707602 6.803307 1.351814 ESP Fit Center 1547 is at 2.557606 7.780658 0.391814 ESP Fit Center 1548 is at 1.726222 8.384694 0.391814 ESP Fit Center 1549 is at 0.698574 8.384694 0.391814 ESP Fit Center 1550 is at -0.132810 7.780658 0.391814 ESP Fit Center 1551 is at -0.450371 6.803307 0.391814 ESP Fit Center 1552 is at 2.172398 6.803307 -0.310955 ESP Fit Center 1553 is at 1.692398 7.634692 -0.310955 ESP Fit Center 1554 is at 0.732398 7.634692 -0.310955 ESP Fit Center 1555 is at 0.252398 6.803307 -0.310955 ESP Fit Center 1556 is at 2.062499 6.700008 4.833094 ESP Fit Center 1557 is at 3.022499 6.700008 4.575863 ESP Fit Center 1558 is at 2.542499 7.531392 4.575863 ESP Fit Center 1559 is at 1.582499 7.531392 4.575863 ESP Fit Center 1560 is at 1.102499 6.700008 4.575863 ESP Fit Center 1561 is at 2.542499 5.868624 4.575863 ESP Fit Center 1562 is at 3.725268 6.700008 3.873094 ESP Fit Center 1563 is at 3.407707 7.677359 3.873094 ESP Fit Center 1564 is at 2.576323 8.281395 3.873094 ESP Fit Center 1565 is at 1.548675 8.281395 3.873094 ESP Fit Center 1566 is at 0.717291 7.677359 3.873094 ESP Fit Center 1567 is at 3.407707 5.722657 3.873094 ESP Fit Center 1568 is at 3.982499 6.700008 2.913094 ESP Fit Center 1569 is at 3.725268 7.660008 2.913094 ESP Fit Center 1570 is at 3.022499 8.362777 2.913094 ESP Fit Center 1571 is at 2.062499 8.620008 2.913094 ESP Fit Center 1572 is at 1.102499 8.362777 2.913094 ESP Fit Center 1573 is at 4.221732 5.664020 2.511820 ESP Fit Center 1574 is at 3.072787 4.082632 2.511820 ESP Fit Center 1575 is at 3.904171 4.686669 2.511820 ESP Fit Center 1576 is at 4.478963 5.664020 1.551820 ESP Fit Center 1577 is at 4.221732 6.624020 1.551820 ESP Fit Center 1578 is at 3.518963 4.001251 1.551820 ESP Fit Center 1579 is at 4.221732 4.704020 1.551820 ESP Fit Center 1580 is at 4.221732 5.664020 0.591820 ESP Fit Center 1581 is at 3.904171 6.641371 0.591820 ESP Fit Center 1582 is at 3.072787 4.082632 0.591820 ESP Fit Center 1583 is at 3.904171 4.686669 0.591820 ESP Fit Center 1584 is at 3.518963 5.664020 -0.110948 ESP Fit Center 1585 is at 3.038963 6.495404 -0.110948 ESP Fit Center 1586 is at 3.038963 4.832635 -0.110948 ESP Fit Center 1587 is at 4.565044 -4.403219 0.899376 ESP Fit Center 1588 is at 5.503242 -3.951407 0.899376 ESP Fit Center 1589 is at 5.503242 -3.951407 -0.168725 ESP Fit Center 1590 is at 3.012472 -4.989855 -0.275189 ESP Fit Center 1591 is at 4.053793 -4.989855 -0.275189 ESP Fit Center 1592 is at 4.991990 -4.538043 -0.275189 ESP Fit Center 1593 is at 3.012472 -4.989855 -1.343289 ESP Fit Center 1594 is at 1.732744 -2.180051 -2.305614 ESP Fit Center 1595 is at 4.854820 -5.009607 -1.412886 ESP Fit Center 1596 is at 5.793018 -4.557795 -1.412886 ESP Fit Center 1597 is at 3.813499 -0.447282 -2.480987 ESP Fit Center 1598 is at 4.854820 -5.009607 -2.480987 ESP Fit Center 1599 is at 5.793018 -4.557795 -2.480987 ESP Fit Center 1600 is at 4.067121 -0.871148 -3.443312 ESP Fit Center 1601 is at 3.105382 -1.310359 -3.443312 ESP Fit Center 1602 is at 4.161513 -0.344638 -1.384965 ESP Fit Center 1603 is at 6.141032 -4.455151 -1.384965 ESP Fit Center 1604 is at 5.099711 0.107174 -2.453066 ESP Fit Center 1605 is at 4.161513 -0.344638 -2.453066 ESP Fit Center 1606 is at 6.141032 -4.455151 -2.453066 ESP Fit Center 1607 is at 4.391594 -0.755903 -3.415391 ESP Fit Center 1608 is at 6.719045 -3.850536 -0.244469 ESP Fit Center 1609 is at 7.657243 -3.398724 -0.244469 ESP Fit Center 1610 is at 5.677724 0.711789 -1.312570 ESP Fit Center 1611 is at 4.739526 0.259977 -1.312570 ESP Fit Center 1612 is at 6.054950 0.832304 -1.264818 ESP Fit Center 1613 is at 9.541237 -1.441156 1.971660 ESP Fit Center 1614 is at 8.483373 1.854462 1.009335 ESP Fit Center 1615 is at 7.442053 -2.707863 1.009335 ESP Fit Center 1616 is at 8.483373 -2.707863 1.009335 ESP Fit Center 1617 is at 9.421571 -2.256051 1.009335 ESP Fit Center 1618 is at 8.483373 1.854462 -0.058765 ESP Fit Center 1619 is at 7.442053 1.854462 -0.058765 ESP Fit Center 1620 is at 6.503855 1.402650 -0.058765 ESP Fit Center 1621 is at 5.933656 1.016715 3.125921 ESP Fit Center 1622 is at 7.941917 -2.108200 3.125921 ESP Fit Center 1623 is at 8.740958 -1.415826 3.125921 ESP Fit Center 1624 is at 6.641773 1.879793 2.163596 ESP Fit Center 1625 is at 5.703575 1.427980 2.163596 ESP Fit Center 1626 is at 7.683094 -2.682533 2.163596 ESP Fit Center 1627 is at 8.621292 -2.230721 2.163596 ESP Fit Center 1628 is at 7.683094 1.879793 1.095495 ESP Fit Center 1629 is at 6.641773 1.879793 1.095495 ESP Fit Center 1630 is at 5.703575 1.427980 1.095495 ESP Fit Center 1631 is at 5.933656 1.016715 0.133170 ESP Fit Center 1632 is at 6.395490 -1.867488 3.734184 ESP Fit Center 1633 is at 5.607791 0.891619 3.068234 ESP Fit Center 1634 is at 6.654313 -2.672507 3.068234 ESP Fit Center 1635 is at 5.354170 1.315485 2.105909 ESP Fit Center 1636 is at 6.395490 -3.246840 2.105909 ESP Fit Center 1637 is at 7.333688 -2.795028 2.105909 ESP Fit Center 1638 is at 5.354170 1.315485 1.037808 ESP Fit Center 1639 is at 4.415972 0.863673 1.037808 ESP Fit Center 1640 is at 7.333688 -2.795028 1.037808 ESP Fit Center 1641 is at 5.607791 0.891619 0.075483 ESP Fit Center 1642 is at 5.890542 -3.834072 0.922747 ESP Fit Center 1643 is at 6.828740 -3.382260 0.922747 ESP Fit Center 1644 is at 5.890542 0.728254 -0.145353 ESP Fit Center 1645 is at 4.849221 0.728254 -0.145353 ESP Fit Center 1646 is at 10.268034 -1.018672 -0.486868 ESP Fit Center 1647 is at 10.499750 -0.003459 -1.449193 ESP Fit Center 1648 is at 9.850497 0.810678 -1.449193 ESP Fit Center 1649 is at 10.499750 -0.003459 -2.517294 ESP Fit Center 1650 is at 7.539630 -3.567170 -0.709670 ESP Fit Center 1651 is at 11.108234 -2.149085 -1.671996 ESP Fit Center 1652 is at 10.876519 -1.133872 -1.671996 ESP Fit Center 1653 is at 9.289068 -4.430247 -2.740096 ESP Fit Center 1654 is at 10.227266 -3.978435 -2.740096 ESP Fit Center 1655 is at 7.727086 -2.149085 -4.368371 ESP Fit Center 1656 is at 10.000169 0.831059 -2.361382 ESP Fit Center 1657 is at 7.625019 1.673142 -4.391808 ESP Fit Center 1658 is at 6.663280 1.233931 -4.391808 ESP Fit Center 1659 is at 7.625019 -2.041451 -4.391808 ESP Fit Center 1660 is at 7.371397 0.717656 -5.057757 ESP Fit Center 1661 is at 3.631076 -1.146628 4.377229 ESP Fit Center 1662 is at 2.559563 -1.146628 4.377229 ESP Fit Center 1663 is at 2.023806 -2.074586 4.377229 ESP Fit Center 1664 is at 1.115421 -2.074586 3.770265 ESP Fit Center 1665 is at 3.353671 -4.862642 1.790366 ESP Fit Center 1666 is at 3.894704 -4.534839 0.718853 ESP Fit Center 1667 is at 2.886699 -0.649508 4.432332 ESP Fit Center 1668 is at 3.858599 -0.649508 4.210502 ESP Fit Center 1669 is at 3.372649 0.192181 4.210502 ESP Fit Center 1670 is at 2.400749 0.192181 4.210502 ESP Fit Center 1671 is at 1.914800 -0.649508 4.210502 ESP Fit Center 1672 is at 4.303533 0.379882 3.588949 ESP Fit Center 1673 is at 3.427881 1.016079 3.588949 ESP Fit Center 1674 is at 4.127261 1.147756 2.690779 ESP Fit Center 1675 is at 3.149932 1.518408 2.690779 ESP Fit Center 1676 is at 4.127261 1.147756 1.693885 ESP Fit Center 1677 is at 3.149932 1.518408 1.693885 ESP Fit Center 1678 is at 3.805553 -2.819827 5.116520 ESP Fit Center 1679 is at 4.777453 -2.819827 4.894690 ESP Fit Center 1680 is at 4.291503 -1.978137 4.894690 ESP Fit Center 1681 is at 3.319603 -1.978137 4.894690 ESP Fit Center 1682 is at 2.833654 -2.819827 4.894690 ESP Fit Center 1683 is at 3.319603 -3.661517 4.894690 ESP Fit Center 1684 is at 4.291503 -3.661517 4.894690 ESP Fit Center 1685 is at 5.556856 -2.819827 4.273137 ESP Fit Center 1686 is at 5.222387 -1.790437 4.273137 ESP Fit Center 1687 is at 4.346735 -1.154239 4.273137 ESP Fit Center 1688 is at 2.388720 -3.849217 4.273137 ESP Fit Center 1689 is at 3.264371 -4.485414 4.273137 ESP Fit Center 1690 is at 4.346735 -4.485414 4.273137 ESP Fit Center 1691 is at 5.222387 -3.849217 4.273137 ESP Fit Center 1692 is at 5.989392 -2.819827 3.374967 ESP Fit Center 1693 is at 3.031153 -4.861751 3.374967 ESP Fit Center 1694 is at 4.068786 -4.987743 3.374967 ESP Fit Center 1695 is at 5.046115 -4.617091 3.374967 ESP Fit Center 1696 is at 5.739246 -3.834707 3.374967 ESP Fit Center 1697 is at 4.068786 -4.987743 2.378073 ESP Fit Center 1698 is at 5.046115 -4.617091 2.378073 ESP Fit Center 1699 is at 5.739246 -3.834707 2.378073 ESP Fit Center 1700 is at 1.251235 -3.620526 3.688401 ESP Fit Center 1701 is at 1.504856 -4.576013 0.029700 ESP Fit Center 1702 is at 1.298564 -4.530383 3.451536 ESP Fit Center 1703 is at 2.258564 -4.530383 3.451536 ESP Fit Center 1704 is at 0.433355 -4.676349 2.748767 ESP Fit Center 1705 is at 1.264740 -5.280385 2.748767 ESP Fit Center 1706 is at 2.292387 -5.280385 2.748767 ESP Fit Center 1707 is at 0.115795 -4.658998 1.788767 ESP Fit Center 1708 is at 0.818564 -5.361767 1.788767 ESP Fit Center 1709 is at 1.778564 -5.618998 1.788767 ESP Fit Center 1710 is at 2.738564 -5.361767 1.788767 ESP Fit Center 1711 is at 1.264740 -5.280385 0.828767 ESP Fit Center 1712 is at 2.292387 -5.280385 0.828767 ESP Fit Center 1713 is at 5.623797 0.472839 -2.464092 ESP Fit Center 1714 is at 5.306237 0.455488 -3.424092 ESP Fit Center 1715 is at 6.455182 1.076875 -4.384092 ESP Fit Center 1716 is at 5.623797 0.472839 -4.384092 ESP Fit Center 1717 is at 5.306237 -0.504512 -4.384092 ESP Fit Center 1718 is at 7.482829 -2.085899 -4.384092 ESP Fit Center 1719 is at 6.489006 0.326872 -5.086861 ESP Fit Center 1720 is at 6.009006 -0.504512 -5.086861 ESP Fit Center 1721 is at 6.489006 -1.335896 -5.086861 ESP Fit Center 1722 is at 7.449006 -1.335896 -5.086861 ESP Fit Center 1723 is at 6.969006 -0.504512 -5.344092 ESP Fit Center 1724 is at 8.160337 1.634768 -0.807684 ESP Fit Center 1725 is at 7.200337 1.634768 -0.807684 ESP Fit Center 1726 is at 9.025545 1.780735 -1.510453 ESP Fit Center 1727 is at 8.194161 2.384771 -1.510453 ESP Fit Center 1728 is at 7.166513 2.384771 -1.510453 ESP Fit Center 1729 is at 6.335129 1.780735 -1.510453 ESP Fit Center 1730 is at 6.017568 0.803384 -1.510453 ESP Fit Center 1731 is at 9.343106 1.763384 -2.470453 ESP Fit Center 1732 is at 8.640337 2.466152 -2.470453 ESP Fit Center 1733 is at 7.680337 2.723384 -2.470453 ESP Fit Center 1734 is at 6.720337 2.466152 -2.470453 ESP Fit Center 1735 is at 6.017568 1.763384 -2.470453 ESP Fit Center 1736 is at 8.194161 2.384771 -3.430453 ESP Fit Center 1737 is at 7.166513 2.384771 -3.430453 ESP Fit Center 1738 is at 6.335129 1.780735 -3.430453 ESP Fit Center 1739 is at 10.549936 -0.014399 -3.700708 ESP Fit Center 1740 is at 10.292705 0.945601 -3.700708 ESP Fit Center 1741 is at 9.589936 1.648370 -3.700708 ESP Fit Center 1742 is at 10.292705 -0.014399 -4.660708 ESP Fit Center 1743 is at 9.975145 0.962952 -4.660708 ESP Fit Center 1744 is at 9.143760 1.566988 -4.660708 ESP Fit Center 1745 is at 8.116112 1.566988 -4.660708 ESP Fit Center 1746 is at 9.975145 -0.991750 -4.660708 ESP Fit Center 1747 is at 9.589936 -0.014399 -5.363476 ESP Fit Center 1748 is at 9.109936 0.816985 -5.363476 ESP Fit Center 1749 is at 8.149936 0.816985 -5.363476 ESP Fit Center 1750 is at 7.669936 -0.014399 -5.363476 ESP Fit Center 1751 is at 8.149936 -0.845783 -5.363476 ESP Fit Center 1752 is at 9.109936 -0.845783 -5.363476 ESP Fit Center 1753 is at 8.629936 -0.014399 -5.620708 ESP Fit Center 1754 is at 9.256647 -2.638996 0.573540 ESP Fit Center 1755 is at 10.216647 -2.638996 0.316309 ESP Fit Center 1756 is at 8.776647 -3.470381 0.316309 ESP Fit Center 1757 is at 9.736647 -3.470381 0.316309 ESP Fit Center 1758 is at 10.919416 -2.638996 -0.386460 ESP Fit Center 1759 is at 10.601855 -1.661645 -0.386460 ESP Fit Center 1760 is at 7.911439 -3.616347 -0.386460 ESP Fit Center 1761 is at 8.742823 -4.220383 -0.386460 ESP Fit Center 1762 is at 9.770471 -4.220383 -0.386460 ESP Fit Center 1763 is at 10.601855 -3.616347 -0.386460 ESP Fit Center 1764 is at 11.176647 -2.638996 -1.346460 ESP Fit Center 1765 is at 9.256647 -4.558996 -1.346460 ESP Fit Center 1766 is at 10.216647 -4.301765 -1.346460 ESP Fit Center 1767 is at 10.919416 -3.598996 -1.346460 ESP Fit Center 1768 is at 7.519275 -4.503888 -1.610418 ESP Fit Center 1769 is at 8.546922 -4.503888 -1.610418 ESP Fit Center 1770 is at 7.073099 -4.585270 -2.570418 ESP Fit Center 1771 is at 8.033099 -4.842501 -2.570418 ESP Fit Center 1772 is at 8.993099 -4.585270 -2.570418 ESP Fit Center 1773 is at 7.519275 -4.503888 -3.530418 ESP Fit Center 1774 is at 8.546922 -4.503888 -3.530418 ESP Fit Center 1775 is at 7.553099 -3.753886 -4.233187 ESP Fit Center 1776 is at 8.513099 -3.753886 -4.233187 ESP Fit Center 1777 is at 8.033099 -2.922501 -4.490418 ESP Fit Center 1778 is at 11.215078 -2.181408 -2.037387 ESP Fit Center 1779 is at 11.472309 -2.181408 -2.997387 ESP Fit Center 1780 is at 11.215078 -1.221408 -2.997387 ESP Fit Center 1781 is at 10.512309 -0.518639 -2.997387 ESP Fit Center 1782 is at 10.512309 -3.844177 -2.997387 ESP Fit Center 1783 is at 11.215078 -3.141408 -2.997387 ESP Fit Center 1784 is at 11.215078 -2.181408 -3.957387 ESP Fit Center 1785 is at 10.897518 -1.204057 -3.957387 ESP Fit Center 1786 is at 10.066133 -3.762795 -3.957387 ESP Fit Center 1787 is at 10.897518 -3.158759 -3.957387 ESP Fit Center 1788 is at 10.512309 -2.181408 -4.660156 ESP Fit Center 1789 is at 10.032309 -1.350024 -4.660156 ESP Fit Center 1790 is at 8.592309 -2.181408 -4.660156 ESP Fit Center 1791 is at 9.072309 -3.012792 -4.660156 ESP Fit Center 1792 is at 10.032309 -3.012792 -4.660156 ESP Fit Center 1793 is at 9.552309 -2.181408 -4.917387 ESP Fit Center 1794 is at 5.273577 -0.951530 4.388686 ESP Fit Center 1795 is at 6.233577 -0.951530 4.131455 ESP Fit Center 1796 is at 5.753577 -0.120145 4.131455 ESP Fit Center 1797 is at 4.793577 -0.120145 4.131455 ESP Fit Center 1798 is at 4.313577 -0.951530 4.131455 ESP Fit Center 1799 is at 5.753577 -1.782914 4.131455 ESP Fit Center 1800 is at 5.787401 0.629857 3.428686 ESP Fit Center 1801 is at 4.759754 0.629857 3.428686 ESP Fit Center 1802 is at 7.529524 0.037995 4.470611 ESP Fit Center 1803 is at 8.489524 0.037995 4.213380 ESP Fit Center 1804 is at 8.009524 0.869380 4.213380 ESP Fit Center 1805 is at 7.049524 0.869380 4.213380 ESP Fit Center 1806 is at 6.569524 0.037995 4.213380 ESP Fit Center 1807 is at 7.049524 -0.793389 4.213380 ESP Fit Center 1808 is at 8.009524 -0.793389 4.213380 ESP Fit Center 1809 is at 9.192293 0.037995 3.510611 ESP Fit Center 1810 is at 8.874733 1.015346 3.510611 ESP Fit Center 1811 is at 8.043348 1.619383 3.510611 ESP Fit Center 1812 is at 7.015701 1.619383 3.510611 ESP Fit Center 1813 is at 6.184316 1.015346 3.510611 ESP Fit Center 1814 is at 8.874733 -0.939356 3.510611 ESP Fit Center 1815 is at 9.449524 0.037995 2.550611 ESP Fit Center 1816 is at 9.192293 0.997995 2.550611 ESP Fit Center 1817 is at 8.489524 1.700764 2.550611 ESP Fit Center 1818 is at 7.529524 1.957995 2.550611 ESP Fit Center 1819 is at 9.922543 0.000420 2.149390 ESP Fit Center 1820 is at 9.442543 0.831804 2.149390 ESP Fit Center 1821 is at 10.625312 0.000420 1.446622 ESP Fit Center 1822 is at 10.307751 0.977771 1.446622 ESP Fit Center 1823 is at 9.476367 1.581807 1.446622 ESP Fit Center 1824 is at 10.307751 -0.976931 1.446622 ESP Fit Center 1825 is at 10.882543 0.000420 0.486622 ESP Fit Center 1826 is at 10.625312 0.960420 0.486622 ESP Fit Center 1827 is at 9.922543 1.663188 0.486622 ESP Fit Center 1828 is at 8.962543 1.920420 0.486622 ESP Fit Center 1829 is at 10.625312 -0.959580 0.486622 ESP Fit Center 1830 is at 10.625312 0.000420 -0.473378 ESP Fit Center 1831 is at 10.307751 0.977771 -0.473378 ESP Fit Center 1832 is at 9.476367 1.581807 -0.473378 ESP Fit Center 1833 is at 10.307751 -0.976931 -0.473378 ESP Fit Center 1834 is at 5.673122 -3.818712 -3.795486 ESP Fit Center 1835 is at 6.700769 -3.818712 -3.795486 ESP Fit Center 1836 is at 7.146945 -2.237325 -4.498255 ESP Fit Center 1837 is at 5.226945 -2.237325 -4.498255 ESP Fit Center 1838 is at 5.706945 -3.068709 -4.498255 ESP Fit Center 1839 is at 6.666945 -3.068709 -4.498255 ESP Fit Center 1840 is at 6.186945 -2.237325 -4.755486 ESP Fit Center 1841 is at 2.056300 -3.180111 -2.867464 ESP Fit Center 1842 is at 2.313531 -4.140111 -2.867464 ESP Fit Center 1843 is at 3.016300 -4.842880 -2.867464 ESP Fit Center 1844 is at 3.976300 -5.100111 -2.867464 ESP Fit Center 1845 is at 2.631091 -2.202760 -3.827464 ESP Fit Center 1846 is at 2.313531 -3.180111 -3.827464 ESP Fit Center 1847 is at 2.631091 -4.157462 -3.827464 ESP Fit Center 1848 is at 3.462476 -4.761498 -3.827464 ESP Fit Center 1849 is at 4.490123 -4.761498 -3.827464 ESP Fit Center 1850 is at 5.321508 -4.157462 -3.827464 ESP Fit Center 1851 is at 4.936300 -3.180111 -4.530233 ESP Fit Center 1852 is at 4.456300 -2.348727 -4.530233 ESP Fit Center 1853 is at 3.496300 -2.348727 -4.530233 ESP Fit Center 1854 is at 3.016300 -3.180111 -4.530233 ESP Fit Center 1855 is at 3.496300 -4.011496 -4.530233 ESP Fit Center 1856 is at 4.456300 -4.011496 -4.530233 ESP Fit Center 1857 is at 3.976300 -3.180111 -4.787464 ESP Fit Center 1858 is at 2.026207 -4.721295 0.157229 ESP Fit Center 1859 is at 0.620031 -3.139907 -0.802771 ESP Fit Center 1860 is at 1.580031 -4.802676 -0.802771 ESP Fit Center 1861 is at 2.540031 -5.059907 -0.802771 ESP Fit Center 1862 is at 0.877262 -3.139907 -1.762771 ESP Fit Center 1863 is at 1.194823 -4.117258 -1.762771 ESP Fit Center 1864 is at 2.026207 -4.721295 -1.762771 ESP Fit Center 1865 is at 1.580031 -3.139907 -2.465540 ESP Fit Center 1866 is at 2.060031 -3.971292 -2.465540 ESP Fit Center 1867 is at 3.961329 5.556033 -1.530790 ESP Fit Center 1868 is at 3.664376 6.567364 -1.530790 ESP Fit Center 1869 is at 3.664376 4.544703 -1.530790 ESP Fit Center 1870 is at 4.250714 5.556033 -2.610790 ESP Fit Center 1871 is at 4.003299 6.559835 -2.610790 ESP Fit Center 1872 is at 3.317734 7.333678 -2.610790 ESP Fit Center 1873 is at 3.317734 3.778388 -2.610790 ESP Fit Center 1874 is at 4.003299 4.552231 -2.610790 ESP Fit Center 1875 is at 3.961329 5.556033 -3.690790 ESP Fit Center 1876 is at 3.664376 6.567364 -3.690790 ESP Fit Center 1877 is at 2.867796 7.257604 -3.690790 ESP Fit Center 1878 is at 2.867796 3.854462 -3.690790 ESP Fit Center 1879 is at 3.664376 4.544703 -3.690790 ESP Fit Center 1880 is at 3.170714 5.556033 -4.481405 ESP Fit Center 1881 is at 2.630714 6.491341 -4.481405 ESP Fit Center 1882 is at 3.331587 6.611670 -1.148623 ESP Fit Center 1883 is at 2.639423 7.479617 -1.148623 ESP Fit Center 1884 is at -1.163301 6.611670 -1.148623 ESP Fit Center 1885 is at 2.639423 3.579099 -1.148623 ESP Fit Center 1886 is at 3.331587 4.447046 -1.148623 ESP Fit Center 1887 is at 1.877249 7.266016 -4.091057 ESP Fit Center 1888 is at 0.137872 7.477951 -0.409080 ESP Fit Center 1889 is at 1.454954 8.244214 -1.199695 ESP Fit Center 1890 is at 0.411656 8.394218 -1.199695 ESP Fit Center 1891 is at -0.547120 7.956360 -1.199695 ESP Fit Center 1892 is at -1.116969 7.069656 -1.199695 ESP Fit Center 1893 is at 1.904892 8.320288 -2.279695 ESP Fit Center 1894 is at 0.938232 8.686894 -2.279695 ESP Fit Center 1895 is at -0.088074 8.562278 -2.279695 ESP Fit Center 1896 is at -0.938911 7.974988 -2.279695 ESP Fit Center 1897 is at -1.419362 7.059565 -2.279695 ESP Fit Center 1898 is at 1.454954 8.244214 -3.359695 ESP Fit Center 1899 is at 0.411656 8.394218 -3.359695 ESP Fit Center 1900 is at -0.547120 7.956360 -3.359695 ESP Fit Center 1901 is at -1.116969 7.069656 -3.359695 ESP Fit Center 1902 is at 1.217872 7.477951 -4.150310 ESP Fit Center 1903 is at 0.137872 7.477951 -4.150310 ESP Fit Center 1904 is at -1.668100 6.502204 -3.045064 ESP Fit Center 1905 is at -2.253387 5.626261 -3.045064 ESP Fit Center 1906 is at 2.488532 3.510703 -4.078309 ESP Fit Center 1907 is at 2.712684 4.695732 -4.838893 ESP Fit Center 1908 is at 2.469382 5.761705 -4.838893 ESP Fit Center 1909 is at 1.787667 6.616550 -4.838893 ESP Fit Center 1910 is at 0.802559 7.090952 -4.838893 ESP Fit Center 1911 is at -0.290828 7.090952 -4.838893 ESP Fit Center 1912 is at -1.275936 6.616550 -4.838893 ESP Fit Center 1913 is at -1.957651 5.761705 -4.838893 ESP Fit Center 1914 is at 2.469382 3.629758 -4.838893 ESP Fit Center 1915 is at 2.226081 4.695732 -5.849334 ESP Fit Center 1916 is at 1.913316 5.760911 -5.849334 ESP Fit Center 1917 is at 1.074322 6.487903 -5.849334 ESP Fit Center 1918 is at -0.024525 6.645893 -5.849334 ESP Fit Center 1919 is at -1.034351 6.184721 -5.849334 ESP Fit Center 1920 is at -1.634542 5.250806 -5.849334 ESP Fit Center 1921 is at 1.913316 3.630553 -5.849334 ESP Fit Center 1922 is at 1.349252 4.695732 -6.548582 ESP Fit Center 1923 is at 0.802559 5.642633 -6.548582 ESP Fit Center 1924 is at -0.290828 5.642633 -6.548582 ESP Fit Center 1925 is at -0.837522 4.695732 -6.548582 ESP Fit Center 1926 is at -0.290828 3.748831 -6.548582 ESP Fit Center 1927 is at 0.802559 3.748831 -6.548582 ESP Fit Center 1928 is at 0.255865 4.695732 -6.798140 ESP Fit Center 1929 is at -1.984627 5.589991 -1.369745 ESP Fit Center 1930 is at -2.338535 5.548921 -2.402990 ESP Fit Center 1931 is at -1.682551 5.061830 -0.306104 ESP Fit Center 1932 is at -2.442816 5.170601 -3.993043 ESP Fit Center 1933 is at -3.293653 4.583311 -3.993043 ESP Fit Center 1934 is at -2.901862 4.564682 -5.073043 ESP Fit Center 1935 is at -3.471712 3.677979 -5.073043 ESP Fit Center 1936 is at -3.471712 2.623953 -5.073043 ESP Fit Center 1937 is at -2.216870 4.086273 -5.863658 ESP Fit Center 1938 is at -2.756870 3.150966 -5.863658 ESP Fit Center 1939 is at -2.216870 2.215658 -5.863658 ESP Fit Center 1940 is at -1.676870 3.150966 -6.153043 ESP Fit Center 1941 is at 0.329868 -0.294707 -5.423578 ESP Fit Center 1942 is at -0.979860 2.336769 -6.008865 ESP Fit Center 1943 is at 0.053385 0.547135 -6.008865 ESP Fit Center 1944 is at -0.828207 -1.425306 -4.050151 ESP Fit Center 1945 is at -2.313559 -0.694772 -5.130151 ESP Fit Center 1946 is at -1.354783 -1.132630 -5.130151 ESP Fit Center 1947 is at -0.311485 -0.982626 -5.130151 ESP Fit Center 1948 is at -2.168567 0.718945 -5.920766 ESP Fit Center 1949 is at -1.628567 -0.216363 -5.920766 ESP Fit Center 1950 is at -0.548567 -0.216363 -5.920766 ESP Fit Center 1951 is at -1.088567 0.718945 -6.210151 ESP Fit Center 1952 is at 2.164394 1.781044 -5.309515 ESP Fit Center 1953 is at 1.867440 2.792375 -5.309515 ESP Fit Center 1954 is at 1.070860 0.079473 -5.309515 ESP Fit Center 1955 is at 1.867440 0.769713 -5.309515 ESP Fit Center 1956 is at 1.373779 1.781044 -6.100130 ESP Fit Center 1957 is at 0.833779 2.716351 -6.100130 ESP Fit Center 1958 is at -0.246221 2.716351 -6.100130 ESP Fit Center 1959 is at 0.833779 0.845736 -6.100130 ESP Fit Center 1960 is at 0.293779 1.781044 -6.389515 ESP Fit Center 1961 is at 1.769049 -1.190441 -3.372737 ESP Fit Center 1962 is at 1.006875 -0.976841 -4.248680 ESP Fit Center 1963 is at 1.819881 -0.272367 -4.248680 ESP Fit Center 1964 is at 2.989547 3.114020 -0.956772 ESP Fit Center 1965 is at 3.928742 1.163761 -3.023263 ESP Fit Center 1966 is at 1.989340 -1.268172 -3.023263 ESP Fit Center 1967 is at 3.681712 0.081449 -3.023263 ESP Fit Center 1968 is at 2.227373 -0.572898 -3.899206 ESP Fit Center 1969 is at 3.040379 0.131576 -3.899206 ESP Fit Center 1970 is at 2.467513 1.163761 -4.484492 ESP Fit Center 1971 is at 1.950890 0.268944 -4.484492 ESP Fit Center 1972 is at 3.520447 2.918237 -1.368299 ESP Fit Center 1973 is at 4.106785 1.906906 -2.448299 ESP Fit Center 1974 is at 3.859370 2.910708 -2.448299 ESP Fit Center 1975 is at 3.173805 3.684552 -2.448299 ESP Fit Center 1976 is at 3.817400 1.906906 -3.528299 ESP Fit Center 1977 is at 3.520447 2.918237 -3.528299 ESP Fit Center 1978 is at 2.723867 3.608478 -3.528299 ESP Fit Center 1979 is at 3.026785 1.906906 -4.318914 ESP Fit Center 1980 is at 2.486785 2.842214 -4.318914 ESP Fit Center 1981 is at 4.369298 0.487919 -1.929459 ESP Fit Center 1982 is at 4.122267 1.570231 -1.929459 ESP Fit Center 1983 is at 4.385392 1.637458 0.699251 ESP Fit Center 1984 is at 3.588812 2.327698 0.699251 ESP Fit Center 1985 is at 4.724316 1.629929 -0.380749 ESP Fit Center 1986 is at 4.038751 2.403772 -0.380749 ESP Fit Center 1987 is at 4.682346 0.626127 -1.460749 ESP Fit Center 1988 is at 4.385392 1.637458 -1.460749 ESP Fit Center 1989 is at 0.405311 -2.671640 -2.442771 ESP Fit Center 1990 is at -0.421468 -2.129463 -3.318714 ESP Fit Center 1991 is at 0.643344 -1.976366 -3.318714 ESP Fit Center 1992 is at -3.441541 4.754764 -2.156168 ESP Fit Center 1993 is at -4.317484 4.169478 -2.156168 ESP Fit Center 1994 is at -3.963576 4.210549 -3.189413 ESP Fit Center 1995 is at -1.920606 5.106577 -0.450131 ESP Fit Center 1996 is at -3.013993 5.106577 -0.450131 ESP Fit Center 1997 is at -3.013993 5.106577 -1.571637 ESP Fit Center 1998 is at -3.999101 4.632174 -1.571637 ESP Fit Center 1999 is at -4.680817 3.777330 -1.571637 ESP Fit Center 2000 is at -4.859321 3.360820 -3.677110 ESP Fit Center 2001 is at -4.554294 2.853430 -4.553053 ESP Fit Center 2002 is at -5.135895 1.948442 -4.553053 ESP Fit Center 2003 is at -5.135895 0.872681 -4.553053 ESP Fit Center 2004 is at -4.980969 0.458245 -4.633542 ESP Fit Center 2005 is at -3.726127 1.920565 -5.424157 ESP Fit Center 2006 is at -4.266127 0.985258 -5.424157 ESP Fit Center 2007 is at -3.726127 0.049950 -5.424157 ESP Fit Center 2008 is at -2.646127 0.049950 -5.424157 ESP Fit Center 2009 is at -3.186127 0.985258 -5.713542 ESP Fit Center 2010 is at -5.480625 0.961281 -4.355198 ESP Fit Center 2011 is at -6.102985 1.852381 0.239296 ESP Fit Center 2012 is at -6.599803 2.823081 -1.164778 ESP Fit Center 2013 is at -7.169653 1.936378 -1.164778 ESP Fit Center 2014 is at -5.114452 3.553616 -2.244778 ESP Fit Center 2015 is at -6.140758 3.429000 -2.244778 ESP Fit Center 2016 is at -6.991594 2.841710 -2.244778 ESP Fit Center 2017 is at -7.472045 1.926287 -2.244778 ESP Fit Center 2018 is at -7.472045 0.892443 -2.244778 ESP Fit Center 2019 is at -5.641027 3.260940 -3.324778 ESP Fit Center 2020 is at -6.599803 2.823081 -3.324778 ESP Fit Center 2021 is at -7.169653 1.936378 -3.324778 ESP Fit Center 2022 is at -7.169653 0.882352 -3.324778 ESP Fit Center 2023 is at -5.914811 2.344672 -4.115393 ESP Fit Center 2024 is at -6.454811 1.409365 -4.115393 ESP Fit Center 2025 is at -5.914811 0.474058 -4.115393 ESP Fit Center 2026 is at -5.374811 1.409365 -4.404778 ESP Fit Center 2027 is at -6.395877 -0.018182 -3.813654 ESP Fit Center 2028 is at -6.395877 -1.093943 -3.813654 ESP Fit Center 2029 is at -3.359198 -3.611785 -3.267449 ESP Fit Center 2030 is at -2.374091 -3.137382 -3.267449 ESP Fit Center 2031 is at -1.692375 -2.282538 -3.267449 ESP Fit Center 2032 is at -5.796300 -1.771638 -4.277891 ESP Fit Center 2033 is at -5.196108 -2.705553 -4.277891 ESP Fit Center 2034 is at -4.186283 -3.166725 -4.277891 ESP Fit Center 2035 is at -3.087435 -3.008735 -4.277891 ESP Fit Center 2036 is at -2.248441 -2.281743 -4.277891 ESP Fit Center 2037 is at -2.812505 -1.216564 -4.977138 ESP Fit Center 2038 is at -4.452585 -0.269663 -4.977138 ESP Fit Center 2039 is at -4.999279 -1.216564 -4.977138 ESP Fit Center 2040 is at -4.452585 -2.163465 -4.977138 ESP Fit Center 2041 is at -3.359198 -2.163465 -4.977138 ESP Fit Center 2042 is at -3.905892 -1.216564 -5.226697 ESP Fit Center 2043 is at -4.902445 -0.190155 1.458488 ESP Fit Center 2044 is at -7.666512 -0.002659 -2.069232 ESP Fit Center 2045 is at -7.250920 -0.547091 -2.945175 ESP Fit Center 2046 is at -6.034981 -0.504810 1.688779 ESP Fit Center 2047 is at -5.494981 0.430497 1.399393 ESP Fit Center 2048 is at -6.574981 0.430497 1.399393 ESP Fit Center 2049 is at -6.301197 1.346765 0.608779 ESP Fit Center 2050 is at -7.259973 0.908906 0.608779 ESP Fit Center 2051 is at -6.800928 1.514825 -0.471221 ESP Fit Center 2052 is at -7.651764 0.927535 -0.471221 ESP Fit Center 2053 is at -5.181753 -5.119840 -1.907195 ESP Fit Center 2054 is at -5.708329 -4.827163 -2.987195 ESP Fit Center 2055 is at -4.665031 -4.677160 -2.987195 ESP Fit Center 2056 is at -3.868451 -3.986919 -2.987195 ESP Fit Center 2057 is at -5.982113 -3.910896 -3.777810 ESP Fit Center 2058 is at -4.902113 -3.910896 -3.777810 ESP Fit Center 2059 is at -5.442113 -2.975588 -4.067195 ESP Fit Center 2060 is at -4.624609 -4.092404 2.744503 ESP Fit Center 2061 is at -4.348126 -4.934246 2.159217 ESP Fit Center 2062 is at -7.388675 -4.279899 1.283274 ESP Fit Center 2063 is at -5.541044 -2.714300 3.307492 ESP Fit Center 2064 is at -4.461044 -2.714300 3.018107 ESP Fit Center 2065 is at -5.001044 -1.778993 3.018107 ESP Fit Center 2066 is at -6.081044 -1.778993 3.018107 ESP Fit Center 2067 is at -6.621044 -2.714300 3.018107 ESP Fit Center 2068 is at -6.081044 -3.649608 3.018107 ESP Fit Center 2069 is at -5.001044 -3.649608 3.018107 ESP Fit Center 2070 is at -4.763963 -1.012729 2.227492 ESP Fit Center 2071 is at -5.807260 -0.862726 2.227492 ESP Fit Center 2072 is at -7.335886 -3.241314 2.227492 ESP Fit Center 2073 is at -6.766036 -4.128017 2.227492 ESP Fit Center 2074 is at -6.008140 -5.179822 2.155002 ESP Fit Center 2075 is at -4.928140 -5.179822 2.155002 ESP Fit Center 2076 is at -7.262982 -4.771528 1.364387 ESP Fit Center 2077 is at -6.693132 -5.658231 1.364387 ESP Fit Center 2078 is at -5.734356 -6.096089 1.364387 ESP Fit Center 2079 is at 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-8.036673 0.380820 1.514167 ESP Fit Center 2152 is at -9.046498 -0.080352 1.514167 ESP Fit Center 2153 is at -9.646689 -1.014268 1.514167 ESP Fit Center 2154 is at -9.646689 -2.124415 1.514167 ESP Fit Center 2155 is at -8.302975 0.825879 0.503725 ESP Fit Center 2156 is at -9.288083 0.351476 0.503725 ESP Fit Center 2157 is at -9.969798 -0.503368 0.503725 ESP Fit Center 2158 is at -8.302975 0.825879 -0.617780 ESP Fit Center 2159 is at -9.288083 0.351476 -0.617780 ESP Fit Center 2160 is at -8.036673 0.380820 -1.628222 ESP Fit Center 2161 is at -9.046498 -0.080352 -1.628222 ESP Fit Center 2162 is at -8.294420 -5.109074 0.356658 ESP Fit Center 2163 is at -8.577787 -5.651251 -0.519285 ESP Fit Center 2164 is at -7.467642 -5.651251 -0.519285 ESP Fit Center 2165 is at -8.022714 -5.919318 -1.552530 ESP Fit Center 2166 is at -7.229609 -1.482659 -3.461718 ESP Fit Center 2167 is at -8.294420 -1.329563 -3.461718 ESP Fit Center 2168 is at -7.506092 -2.324502 -4.047005 ESP Fit Center 2169 is at -8.539337 -2.324502 -4.047005 ESP Fit Center 2170 is at -8.022714 -3.219318 -4.252530 ESP Fit Center 2171 is at -8.361269 -5.881363 -2.204482 ESP Fit Center 2172 is at -7.334964 -6.005979 -2.204482 ESP Fit Center 2173 is at -6.368303 -5.639373 -2.204482 ESP Fit Center 2174 is at -7.861539 -5.713303 -3.284482 ESP Fit Center 2175 is at -6.818241 -5.563299 -3.284482 ESP Fit Center 2176 is at -6.021661 -4.873059 -3.284482 ESP Fit Center 2177 is at -6.515323 -3.861728 -4.075097 ESP Fit Center 2178 is at -7.055323 -2.926421 -4.075097 ESP Fit Center 2179 is at -8.135323 -4.797036 -4.075097 ESP Fit Center 2180 is at -7.055323 -4.797036 -4.075097 ESP Fit Center 2181 is at -7.595323 -3.861728 -4.364482 ESP Fit Center 2182 is at -11.723796 -2.077280 -0.429881 ESP Fit Center 2183 is at -11.970826 -3.159592 -0.429881 ESP Fit Center 2184 is at -10.031424 -5.591525 -0.429881 ESP Fit Center 2185 is at -8.921279 -5.591525 -0.429881 ESP Fit Center 2186 is at -12.176351 -3.159592 -1.463126 ESP Fit Center 2187 is at -11.970826 -4.192837 -1.463126 ESP Fit Center 2188 is at -11.970826 -3.159592 -2.496371 ESP Fit Center 2189 is at -11.308204 -2.621712 -3.372314 ESP Fit Center 2190 is at -8.959729 -2.264775 -3.957601 ESP Fit Center 2191 is at -9.992974 -2.264775 -3.957601 ESP Fit Center 2192 is at -9.476351 -3.159592 -4.163126 ESP Fit Center 2193 is at -9.802020 -3.339400 1.724737 ESP Fit Center 2194 is at -10.342020 -2.404093 1.435352 ESP Fit Center 2195 is at -10.882020 -3.339400 1.435352 ESP Fit Center 2196 is at -10.342020 -4.274707 1.435352 ESP Fit Center 2197 is at -9.262020 -4.274707 1.435352 ESP Fit Center 2198 is at -11.027012 -1.925684 0.644737 ESP Fit Center 2199 is at -11.596862 -2.812387 0.644737 ESP Fit Center 2200 is at -11.596862 -3.866413 0.644737 ESP Fit Center 2201 is at -11.027012 -4.753116 0.644737 ESP Fit Center 2202 is at -10.068236 -5.190975 0.644737 ESP Fit Center 2203 is at -9.024938 -5.040971 0.644737 ESP Fit Center 2204 is at -11.899254 -3.856322 -0.435263 ESP Fit Center 2205 is at -11.418803 -4.771745 -0.435263 ESP Fit Center 2206 is at -10.104878 -0.322469 -0.689614 ESP Fit Center 2207 is at -11.063654 -0.760327 -0.689614 ESP Fit Center 2208 is at -11.633503 -1.647031 -0.689614 ESP Fit Center 2209 is at -9.578302 -0.029793 -1.769614 ESP Fit Center 2210 is at -10.604608 -0.154409 -1.769614 ESP Fit Center 2211 is at -11.455445 -0.741699 -1.769614 ESP Fit Center 2212 is at -11.935896 -1.657122 -1.769614 ESP Fit Center 2213 is at -9.061580 -0.472473 -2.849614 ESP Fit Center 2214 is at -10.104878 -0.322469 -2.849614 ESP Fit Center 2215 is at -11.063654 -0.760327 -2.849614 ESP Fit Center 2216 is at -11.633503 -1.647031 -2.849614 ESP Fit Center 2217 is at -9.298662 -1.238736 -3.640229 ESP Fit Center 2218 is at -10.378662 -1.238736 -3.640229 ESP Fit Center 2219 is at -10.918662 -2.174044 -3.640229 ESP Fit Center 2220 is at -11.126372 -5.335859 -1.037571 ESP Fit Center 2221 is at -10.167596 -5.773718 -1.037571 ESP Fit Center 2222 is at -11.998614 -4.439065 -2.117571 ESP Fit Center 2223 is at -11.518163 -5.354488 -2.117571 ESP Fit Center 2224 is at -10.667326 -5.941778 -2.117571 ESP Fit Center 2225 is at -9.641020 -6.066394 -2.117571 ESP Fit Center 2226 is at -11.696221 -3.395130 -3.197571 ESP Fit Center 2227 is at -11.696221 -4.449156 -3.197571 ESP Fit Center 2228 is at -11.126372 -5.335859 -3.197571 ESP Fit Center 2229 is at -10.167596 -5.773718 -3.197571 ESP Fit Center 2230 is at -9.124298 -5.623714 -3.197571 ESP Fit Center 2231 is at -10.441379 -2.986836 -3.988185 ESP Fit Center 2232 is at -10.981379 -3.922143 -3.988185 ESP Fit Center 2233 is at -10.441379 -4.857451 -3.988185 ESP Fit Center 2234 is at -9.361379 -4.857451 -3.988185 ESP Fit Center 2235 is at -9.901379 -3.922143 -4.277571 ESP Fit Center 2236 is at -6.087122 2.667609 4.066558 ESP Fit Center 2237 is at -5.547122 1.732302 4.066558 ESP Fit Center 2238 is at -6.801964 3.194622 3.275943 ESP Fit Center 2239 is at -6.801964 2.140596 3.275943 ESP Fit Center 2240 is at -6.232114 1.253893 3.275943 ESP Fit Center 2241 is at -5.273338 0.816034 3.275943 ESP Fit Center 2242 is at -4.230040 0.966038 3.275943 ESP Fit Center 2243 is at -7.104356 3.184531 2.195943 ESP Fit Center 2244 is at -7.104356 2.150687 2.195943 ESP Fit Center 2245 is at -6.623905 1.235264 2.195943 ESP Fit Center 2246 is at -5.773068 0.647974 2.195943 ESP Fit Center 2247 is at -4.746763 0.523358 2.195943 ESP Fit Center 2248 is at -6.801964 2.140596 1.115943 ESP Fit Center 2249 is at -6.232114 1.253893 1.115943 ESP Fit Center 2250 is at -5.273338 0.816034 1.115943 ESP Fit Center 2251 is at -6.193796 4.000255 3.715819 ESP Fit Center 2252 is at -7.061943 3.462375 1.806630 ESP Fit Center 2253 is at -3.806870 5.894308 0.773385 ESP Fit Center 2254 is at -6.609387 4.544687 0.773385 ESP Fit Center 2255 is at -6.856418 3.462375 0.773385 ESP Fit Center 2256 is at -6.609387 2.380062 0.773385 ESP Fit Center 2257 is at -4.633649 5.352130 -0.102558 ESP Fit Center 2258 is at -5.612196 4.905243 -0.102558 ESP Fit Center 2259 is at -6.193796 4.000255 -0.102558 ESP Fit Center 2260 is at -3.492038 5.069841 -0.358340 ESP Fit Center 2261 is at -4.535335 5.219844 -0.358340 ESP Fit Center 2262 is at -5.494111 4.781986 -0.358340 ESP Fit Center 2263 is at -6.063961 3.895282 -0.358340 ESP Fit Center 2264 is at -6.063961 2.841256 -0.358340 ESP Fit Center 2265 is at -4.809119 4.303577 -1.148955 ESP Fit Center 2266 is at -5.385839 5.348482 3.918827 ESP Fit Center 2267 is at -5.925839 4.413175 3.918827 ESP Fit Center 2268 is at -4.068757 6.114746 3.128213 ESP Fit Center 2269 is at -5.112055 6.264749 3.128213 ESP Fit Center 2270 is at -6.070831 5.826891 3.128213 ESP Fit Center 2271 is at -6.640681 4.940188 3.128213 ESP Fit Center 2272 is at -3.618819 6.190820 2.048213 ESP Fit Center 2273 is at -4.585480 6.557426 2.048213 ESP Fit Center 2274 is at -5.611785 6.432810 2.048213 ESP Fit Center 2275 is at -6.462622 5.845519 2.048213 ESP Fit Center 2276 is at -6.943073 4.930096 2.048213 ESP Fit Center 2277 is at -4.068757 6.114746 0.968213 ESP Fit Center 2278 is at -5.112055 6.264749 0.968213 ESP Fit Center 2279 is at -6.070831 5.826891 0.968213 ESP Fit Center 2280 is at -6.640681 4.940188 0.968213 ESP Fit Center 2281 is at -1.989553 5.901842 2.533360 ESP Fit Center 2282 is at -3.022798 6.107367 2.533360 ESP Fit Center 2283 is at -2.467725 5.839300 1.500115 ESP Fit Center 2284 is at -2.967158 3.564584 6.277942 ESP Fit Center 2285 is at -1.873771 3.564584 6.028384 ESP Fit Center 2286 is at -2.420464 4.511485 6.028384 ESP Fit Center 2287 is at -3.513852 4.511485 6.028384 ESP Fit Center 2288 is at -4.060545 3.564584 6.028384 ESP Fit Center 2289 is at -3.513852 2.617683 6.028384 ESP Fit Center 2290 is at -1.309707 4.629763 5.329136 ESP Fit Center 2291 is at -2.148701 5.356755 5.329136 ESP Fit Center 2292 is at -3.247549 5.514746 5.329136 ESP Fit Center 2293 is at -4.257375 5.053574 5.329136 ESP Fit Center 2294 is at -4.857566 4.119658 5.329136 ESP Fit Center 2295 is at -4.857566 3.009510 5.329136 ESP Fit Center 2296 is at -4.257375 2.075595 5.329136 ESP Fit Center 2297 is at -2.420464 5.959805 4.318695 ESP Fit Center 2298 is at -3.513852 5.959805 4.318695 ESP Fit Center 2299 is at -4.498959 5.485402 4.318695 ESP Fit Center 2300 is at -5.180675 4.630558 4.318695 ESP Fit Center 2301 is at -5.423976 3.564584 4.318695 ESP Fit Center 2302 is at -4.498959 1.643766 4.318695 ESP Fit Center 2303 is at -2.420464 5.959805 3.197189 ESP Fit Center 2304 is at -1.947869 5.896206 1.780850 ESP Fit Center 2305 is at -2.502942 5.628139 0.747605 ESP Fit Center 2306 is at -2.219575 5.085962 -0.128338 ESP Fit Center 2307 is at -0.733039 3.342070 5.574279 ESP Fit Center 2308 is at 0.346961 3.342070 5.284894 ESP Fit Center 2309 is at 2.154016 1.756379 4.293969 ESP Fit Center 2310 is at 1.614016 2.691686 4.293969 ESP Fit Center 2311 is at 2.944630 1.756379 3.503354 ESP Fit Center 2312 is at 2.647677 2.767710 3.503354 ESP Fit Center 2313 is at 2.986601 2.760181 2.423354 ESP Fit Center 2314 is at 2.647677 2.767710 1.343354 ESP Fit Center 2315 is at 1.222230 0.678347 4.848588 ESP Fit Center 2316 is at 0.919153 1.710532 4.848588 ESP Fit Center 2317 is at 1.400262 -0.587930 4.484723 ESP Fit Center 2318 is at 0.657362 -1.420382 5.264891 ESP Fit Center 2319 is at -0.458720 -3.157041 5.264891 ESP Fit Center 2320 is at 0.354286 -2.452568 5.264891 ESP Fit Center 2321 is at 0.995618 -2.502694 4.388948 ESP Fit Center 2322 is at -3.746301 -2.453628 3.355703 ESP Fit Center 2323 is at -1.802475 -3.433049 5.202644 ESP Fit Center 2324 is at -0.722475 -3.433049 5.202644 ESP Fit Center 2325 is at -2.487467 -3.911458 4.412029 ESP Fit Center 2326 is at -1.528691 -4.349316 4.412029 ESP Fit Center 2327 is at -0.485394 -4.199312 4.412029 ESP Fit Center 2328 is at 0.311186 -3.509072 4.412029 ESP Fit Center 2329 is at -2.879258 -3.930086 3.332029 ESP Fit Center 2330 is at -2.028422 -4.517376 3.332029 ESP Fit Center 2331 is at -1.002116 -4.641992 3.332029 ESP Fit Center 2332 is at -0.035455 -4.275386 3.332029 ESP Fit Center 2333 is at -0.888074 -0.653148 6.735433 ESP Fit Center 2334 is at -1.404696 0.241668 6.735433 ESP Fit Center 2335 is at -0.012131 -0.653148 6.150147 ESP Fit Center 2336 is at -1.128213 -2.389807 6.150147 ESP Fit Center 2337 is at -0.315207 -1.685334 6.150147 ESP Fit Center 2338 is at 0.573156 -0.653148 5.274203 ESP Fit Center 2339 is at -4.168763 0.429164 5.274203 ESP Fit Center 2340 is at -4.415794 0.380097 4.240958 ESP Fit Center 2341 is at -4.621319 -0.653148 4.240958 ESP Fit Center 2342 is at -4.415794 -1.686394 4.240958 ESP Fit Center 2343 is at -3.830507 -2.562337 4.240958 ESP Fit Center 2344 is at -4.168763 0.429164 3.207713 ESP Fit Center 2345 is at -4.415794 -0.653148 3.207713 ESP Fit Center 2346 is at -4.168763 -1.735461 3.207713 ESP Fit Center 2347 is at -2.512264 -0.980423 7.153829 ESP Fit Center 2348 is at -3.052264 -0.045115 6.864444 ESP Fit Center 2349 is at -3.592264 -0.980423 6.864444 ESP Fit Center 2350 is at -3.052264 -1.915730 6.864444 ESP Fit Center 2351 is at -1.972264 -1.915730 6.864444 ESP Fit Center 2352 is at -3.737256 0.433294 6.073829 ESP Fit Center 2353 is at -4.307106 -0.453409 6.073829 ESP Fit Center 2354 is at -4.307106 -1.507436 6.073829 ESP Fit Center 2355 is at -3.737256 -2.394139 6.073829 ESP Fit Center 2356 is at -2.778480 -2.831997 6.073829 ESP Fit Center 2357 is at -1.735182 -2.681994 6.073829 ESP Fit Center 2358 is at -4.609498 -0.463501 4.993829 ESP Fit Center 2359 is at -4.609498 -1.497344 4.993829 ESP Fit Center 2360 is at -4.129047 -2.412768 4.993829 ESP Fit Center 2361 is at -3.278210 -3.000058 4.993829 ESP Fit Center 2362 is at -1.593819 0.653860 6.717806 ESP Fit Center 2363 is at -0.560574 0.653860 6.512281 ESP Fit Center 2364 is at -1.077196 1.548677 6.512281 ESP Fit Center 2365 is at -2.627064 0.653860 6.512281 ESP Fit Center 2366 is at 0.315369 0.653860 5.926995 ESP Fit Center 2367 is at 0.012292 1.686045 5.926995 ESP Fit Center 2368 is at 0.653625 1.736172 5.051052 ESP Fit Center 2369 is at 0.653625 -0.428452 5.051052 ESP Fit Center 2370 is at -4.293819 0.653860 4.017806 ESP Fit Center 2371 is at -4.088294 0.653860 2.984561 ESP Fit Center 2372 is at -2.049229 1.466291 6.726541 ESP Fit Center 2373 is at -1.509229 2.401599 6.437155 ESP Fit Center 2374 is at -2.589229 2.401599 6.437155 ESP Fit Center 2375 is at -3.129229 1.466291 6.437155 ESP Fit Center 2376 is at -1.272147 3.167862 5.646541 ESP Fit Center 2377 is at -3.844070 1.993304 5.646541 ESP Fit Center 2378 is at -3.844070 0.939278 5.646541 ESP Fit Center 2379 is at -1.608170 6.077243 1.713085 ESP Fit Center 2380 is at 2.795493 3.134809 1.713085 ESP Fit Center 2381 is at -1.254262 6.118313 0.679839 ESP Fit Center 2382 is at 2.743275 3.070331 1.054465 ESP Fit Center 2383 is at 2.986576 4.136304 -0.067041 ESP Fit Center 2384 is at -1.002043 6.057122 -0.067041 ESP Fit Center 2385 is at -1.683759 5.202278 -0.067041 ESP Fit Center 2386 is at 2.743275 3.070331 -0.067041 ESP Fit Center 2387 is at 2.691218 5.103822 4.435366 ESP Fit Center 2388 is at 1.575135 3.367163 4.435366 ESP Fit Center 2389 is at 2.388141 4.071637 4.435366 ESP Fit Center 2390 is at -0.773250 7.054081 3.559423 ESP Fit Center 2391 is at -1.465414 6.186134 3.559423 ESP Fit Center 2392 is at 2.337309 3.153563 3.559423 ESP Fit Center 2393 is at 3.029474 4.021510 3.559423 ESP Fit Center 2394 is at -1.127159 7.013010 2.526178 ESP Fit Center 2395 is at -1.712445 6.137067 2.526178 ESP Fit Center 2396 is at 2.691218 3.194634 2.526178 ESP Fit Center 2397 is at 0.522289 5.090507 5.662000 ESP Fit Center 2398 is at 1.602289 5.090507 5.372615 ESP Fit Center 2399 is at 1.062289 6.025815 5.372615 ESP Fit Center 2400 is at -0.017711 6.025815 5.372615 ESP Fit Center 2401 is at -0.557711 5.090507 5.372615 ESP Fit Center 2402 is at -0.017711 4.155200 5.372615 ESP Fit Center 2403 is at 1.062289 4.155200 5.372615 ESP Fit Center 2404 is at 0.256072 6.942082 4.582000 ESP Fit Center 2405 is at -0.702704 6.504224 4.582000 ESP Fit Center 2406 is at -1.272553 5.617520 4.582000 ESP Fit Center 2407 is at 1.299370 3.388936 4.582000 ESP Fit Center 2408 is at 3.312034 5.094167 3.965367 ESP Fit Center 2409 is at 4.200397 6.126353 3.089424 ESP Fit Center 2410 is at 0.150643 8.076611 3.089424 ESP Fit Center 2411 is at 3.261202 4.176094 3.089424 ESP Fit Center 2412 is at 3.953367 5.044041 3.089424 ESP Fit Center 2413 is at 4.200397 7.159598 2.056179 ESP Fit Center 2414 is at 3.615111 8.035541 2.056179 ESP Fit Center 2415 is at 2.739168 8.620827 2.056179 ESP Fit Center 2416 is at 1.705923 8.826353 2.056179 ESP Fit Center 2417 is at 3.261202 8.076611 1.022934 ESP Fit Center 2418 is at 3.312034 7.158538 0.146991 ESP Fit Center 2419 is at -0.012594 8.217024 2.431814 ESP Fit Center 2420 is at 1.472757 8.947559 1.351814 ESP Fit Center 2421 is at 0.446451 8.822942 1.351814 ESP Fit Center 2422 is at -0.404385 8.235652 1.351814 ESP Fit Center 2423 is at -0.884837 7.320229 1.351814 ESP Fit Center 2424 is at 1.989479 8.504878 0.271814 ESP Fit Center 2425 is at 0.946181 8.654882 0.271814 ESP Fit Center 2426 is at -0.012594 8.217024 0.271814 ESP Fit Center 2427 is at -0.582444 7.330320 0.271814 ESP Fit Center 2428 is at 1.752398 7.738615 -0.518801 ESP Fit Center 2429 is at 2.062499 6.700008 5.073094 ESP Fit Center 2430 is at 3.142499 6.700008 4.783709 ESP Fit Center 2431 is at 2.602499 7.635315 4.783709 ESP Fit Center 2432 is at 1.522499 7.635315 4.783709 ESP Fit Center 2433 is at 2.602499 5.764700 4.783709 ESP Fit Center 2434 is at 3.933114 6.700008 3.993094 ESP Fit Center 2435 is at 3.636160 7.711339 3.993094 ESP Fit Center 2436 is at 2.839580 8.401579 3.993094 ESP Fit Center 2437 is at 1.796283 8.551583 3.993094 ESP Fit Center 2438 is at 0.837507 8.113724 3.993094 ESP Fit Center 2439 is at 3.636160 5.688677 3.993094 ESP Fit Center 2440 is at 4.222499 6.700008 2.913094 ESP Fit Center 2441 is at 3.975084 7.703810 2.913094 ESP Fit Center 2442 is at 3.289519 8.477653 2.913094 ESP Fit Center 2443 is at 2.322858 8.844259 2.913094 ESP Fit Center 2444 is at 1.296552 8.719643 2.913094 ESP Fit Center 2445 is at 4.429578 5.664020 2.631820 ESP Fit Center 2446 is at 3.336045 3.962448 2.631820 ESP Fit Center 2447 is at 4.132625 4.652689 2.631820 ESP Fit Center 2448 is at 4.718963 5.664020 1.551820 ESP Fit Center 2449 is at 4.471548 6.667822 1.551820 ESP Fit Center 2450 is at 3.785983 3.886374 1.551820 ESP Fit Center 2451 is at 4.471548 4.660218 1.551820 ESP Fit Center 2452 is at 4.429578 5.664020 0.471820 ESP Fit Center 2453 is at 4.132625 6.675350 0.471820 ESP Fit Center 2454 is at 3.336045 3.962448 0.471820 ESP Fit Center 2455 is at 4.132625 4.652689 0.471820 ESP Fit Center 2456 is at 3.638963 5.664020 -0.318794 ESP Fit Center 2457 is at 3.098963 6.599327 -0.318794 ESP Fit Center 2458 is at 3.098963 4.728712 -0.318794 ESP Fit Center 2459 is at 5.599663 -4.072316 1.398571 ESP Fit Center 2460 is at 5.077629 -4.616532 0.365326 ESP Fit Center 2461 is at 2.978059 -5.140625 0.224006 ESP Fit Center 2462 is at 4.088205 -5.140625 0.224006 ESP Fit Center 2463 is at 5.088412 -4.658951 0.224006 ESP Fit Center 2464 is at 3.533132 -5.408692 -0.809239 ESP Fit Center 2465 is at 4.566377 -5.203167 -0.809239 ESP Fit Center 2466 is at 2.978059 -5.140625 -1.842484 ESP Fit Center 2467 is at 1.701279 -2.170812 -2.718427 ESP Fit Center 2468 is at 4.889233 -5.160377 -0.913691 ESP Fit Center 2469 is at 5.889439 -4.678703 -0.913691 ESP Fit Center 2470 is at 3.300915 -5.222919 -1.946937 ESP Fit Center 2471 is at 4.334160 -5.428444 -1.946937 ESP Fit Center 2472 is at 5.367405 -5.222919 -1.946937 ESP Fit Center 2473 is at 3.779087 -0.296511 -2.980182 ESP Fit Center 2474 is at 2.086716 -1.646132 -2.980182 ESP Fit Center 2475 is at 1.839685 -2.728444 -2.980182 ESP Fit Center 2476 is at 4.889233 -5.160377 -2.980182 ESP Fit Center 2477 is at 5.889439 -4.678703 -2.980182 ESP Fit Center 2478 is at 4.062454 -0.838689 -3.856125 ESP Fit Center 2479 is at 3.083907 -1.285576 -3.856125 ESP Fit Center 2480 is at 6.175444 -4.605921 -0.885770 ESP Fit Center 2481 is at 7.175651 -4.124247 -0.885770 ESP Fit Center 2482 is at 4.587126 0.320486 -1.919016 ESP Fit Center 2483 is at 6.653617 -4.668463 -1.919016 ESP Fit Center 2484 is at 4.065092 -0.223729 -2.952261 ESP Fit Center 2485 is at 6.175444 -4.605921 -2.952261 ESP Fit Center 2486 is at 4.370119 -0.731120 -3.828204 ESP Fit Center 2487 is at 6.753457 -4.001306 0.254726 ESP Fit Center 2488 is at 7.753664 -3.519632 0.254726 ESP Fit Center 2489 is at 5.165139 0.925101 -0.778519 ESP Fit Center 2490 is at 7.231630 -4.063848 -0.778519 ESP Fit Center 2491 is at 4.643105 0.380885 -1.811765 ESP Fit Center 2492 is at 8.068881 -3.428979 0.302477 ESP Fit Center 2493 is at 6.480563 1.497429 -0.730768 ESP Fit Center 2494 is at 9.568824 -1.458885 2.384473 ESP Fit Center 2495 is at 8.517786 2.005233 1.508530 ESP Fit Center 2496 is at 8.517786 -2.858633 1.508530 ESP Fit Center 2497 is at 9.517993 -2.376959 1.508530 ESP Fit Center 2498 is at 10.210157 -1.509012 1.508530 ESP Fit Center 2499 is at 7.962713 2.273300 0.475285 ESP Fit Center 2500 is at 6.929468 2.067774 0.475285 ESP Fit Center 2501 is at 8.517786 2.005233 -0.557960 ESP Fit Center 2502 is at 7.407640 2.005233 -0.557960 ESP Fit Center 2503 is at 6.407433 1.523559 -0.557960 ESP Fit Center 2504 is at 7.955539 -2.138029 3.538734 ESP Fit Center 2505 is at 8.768545 -1.433555 3.538734 ESP Fit Center 2506 is at 9.656908 -0.401370 2.662791 ESP Fit Center 2507 is at 6.607361 2.030563 2.662791 ESP Fit Center 2508 is at 5.607154 1.548889 2.662791 ESP Fit Center 2509 is at 7.717506 -2.833303 2.662791 ESP Fit Center 2510 is at 8.717713 -2.351629 2.662791 ESP Fit Center 2511 is at 9.409878 -1.483682 2.662791 ESP Fit Center 2512 is at 8.195679 2.093105 1.629545 ESP Fit Center 2513 is at 7.162434 2.298630 1.629545 ESP Fit Center 2514 is at 6.129188 2.093105 1.629545 ESP Fit Center 2515 is at 8.195679 -2.895845 1.629545 ESP Fit Center 2516 is at 6.607361 2.030563 0.596300 ESP Fit Center 2517 is at 5.607154 1.548889 0.596300 ESP Fit Center 2518 is at 6.667935 -2.702337 3.481047 ESP Fit Center 2519 is at 5.319757 1.466255 2.605104 ESP Fit Center 2520 is at 6.429903 -3.397611 2.605104 ESP Fit Center 2521 is at 7.430110 -2.915937 2.605104 ESP Fit Center 2522 is at 4.841585 1.528797 1.571859 ESP Fit Center 2523 is at 6.908075 -3.460153 1.571859 ESP Fit Center 2524 is at 5.319757 1.466255 0.538613 ESP Fit Center 2525 is at 5.924955 -3.984842 1.421942 ESP Fit Center 2526 is at 6.925161 -3.503168 1.421942 ESP Fit Center 2527 is at 6.403127 -4.047384 0.388697 ESP Fit Center 2528 is at 10.886113 -1.018672 -0.949998 ESP Fit Center 2529 is at 10.639083 0.063640 -0.949998 ESP Fit Center 2530 is at 10.886113 0.014573 -1.983243 ESP Fit Center 2531 is at 10.300827 0.890516 -1.983243 ESP Fit Center 2532 is at 11.015852 -1.066773 -1.172800 ESP Fit Center 2533 is at 8.213335 -4.581018 -1.172800 ESP Fit Center 2534 is at 11.262882 -1.115839 -2.206046 ESP Fit Center 2535 is at 9.801653 -4.643559 -2.206046 ESP Fit Center 2536 is at 10.677596 -4.058273 -2.206046 ESP Fit Center 2537 is at 9.323480 -4.581018 -3.239291 ESP Fit Center 2538 is at 9.801246 1.725034 -2.895432 ESP Fit Center 2539 is at 8.447131 2.247779 -3.928677 ESP Fit Center 2540 is at 6.336778 1.766105 -3.928677 ESP Fit Center 2541 is at 7.620352 1.705601 -4.804620 ESP Fit Center 2542 is at 6.641806 1.258714 -4.804620 ESP Fit Center 2543 is at 7.620352 -2.073910 -4.804620 ESP Fit Center 2544 is at 7.375435 0.710662 -5.389907 ESP Fit Center 2545 is at 3.634001 -1.141562 4.750398 ESP Fit Center 2546 is at 2.556638 -1.141562 4.750398 ESP Fit Center 2547 is at 2.017956 -2.074586 4.750398 ESP Fit Center 2548 is at 1.341808 -3.086976 4.203406 ESP Fit Center 2549 is at 3.634001 -5.129602 1.243375 ESP Fit Center 2550 is at 4.646392 -4.761122 1.243375 ESP Fit Center 2551 is at 2.886699 -0.649508 4.712332 ESP Fit Center 2552 is at 3.980086 -0.649508 4.462773 ESP Fit Center 2553 is at 3.433393 0.297393 4.462773 ESP Fit Center 2554 is at 2.340006 0.297393 4.462773 ESP Fit Center 2555 is at 1.793312 -0.649508 4.462773 ESP Fit Center 2556 is at 3.705156 1.142663 3.763526 ESP Fit Center 2557 is at 4.418500 1.271310 2.753085 ESP Fit Center 2558 is at 3.433393 1.745713 2.753085 ESP Fit Center 2559 is at 3.433393 1.745713 1.631579 ESP Fit Center 2560 is at 3.805553 -2.819827 5.396520 ESP Fit Center 2561 is at 4.898940 -2.819827 5.146962 ESP Fit Center 2562 is at 4.352247 -1.872926 5.146962 ESP Fit Center 2563 is at 3.258860 -1.872926 5.146962 ESP Fit Center 2564 is at 2.712166 -2.819827 5.146962 ESP Fit Center 2565 is at 3.258860 -3.766728 5.146962 ESP Fit Center 2566 is at 4.352247 -3.766728 5.146962 ESP Fit Center 2567 is at 5.775769 -2.819827 4.447715 ESP Fit Center 2568 is at 1.915145 -3.374901 4.447715 ESP Fit Center 2569 is at 2.515337 -4.308816 4.447715 ESP Fit Center 2570 is at 3.525162 -4.769988 4.447715 ESP Fit Center 2571 is at 4.624010 -4.611998 4.447715 ESP Fit Center 2572 is at 5.463004 -3.885006 4.447715 ESP Fit Center 2573 is at 3.258860 -5.215048 3.437273 ESP Fit Center 2574 is at 4.352247 -5.215048 3.437273 ESP Fit Center 2575 is at 5.337354 -4.740645 3.437273 ESP Fit Center 2576 is at 6.019070 -3.885800 3.437273 ESP Fit Center 2577 is at 3.258860 -5.215048 2.315767 ESP Fit Center 2578 is at 4.352247 -5.215048 2.315767 ESP Fit Center 2579 is at 5.337354 -4.740645 2.315767 ESP Fit Center 2580 is at 6.019070 -3.885800 2.315767 ESP Fit Center 2581 is at 1.255272 -3.613533 4.020550 ESP Fit Center 2582 is at 1.238564 -4.634306 3.659382 ESP Fit Center 2583 is at 0.553571 -5.112715 2.868767 ESP Fit Center 2584 is at 1.512347 -5.550573 2.868767 ESP Fit Center 2585 is at 2.555645 -5.400569 2.868767 ESP Fit Center 2586 is at 0.161780 -5.131343 1.788767 ESP Fit Center 2587 is at 1.012617 -5.718633 1.788767 ESP Fit Center 2588 is at 2.038923 -5.843249 1.788767 ESP Fit Center 2589 is at 3.005583 -5.476643 1.788767 ESP Fit Center 2590 is at 1.512347 -5.550573 0.708767 ESP Fit Center 2591 is at 2.555645 -5.400569 0.708767 ESP Fit Center 2592 is at 5.352222 0.927833 -3.424092 ESP Fit Center 2593 is at 4.871771 0.012410 -3.424092 ESP Fit Center 2594 is at 5.744013 0.909204 -4.504092 ESP Fit Center 2595 is at 5.174164 0.022501 -4.504092 ESP Fit Center 2596 is at 5.174164 -1.031525 -4.504092 ESP Fit Center 2597 is at 6.429006 0.430795 -5.294707 ESP Fit Center 2598 is at 5.889006 -0.504512 -5.294707 ESP Fit Center 2599 is at 6.429006 -1.439819 -5.294707 ESP Fit Center 2600 is at 7.509006 -1.439819 -5.294707 ESP Fit Center 2601 is at 6.969006 -0.504512 -5.584092 ESP Fit Center 2602 is at 9.253998 1.814714 -1.390453 ESP Fit Center 2603 is at 8.457418 2.504955 -1.390453 ESP Fit Center 2604 is at 7.414120 2.654958 -1.390453 ESP Fit Center 2605 is at 6.455345 2.217100 -1.390453 ESP Fit Center 2606 is at 5.885495 1.330397 -1.390453 ESP Fit Center 2607 is at 8.907357 2.581029 -2.470453 ESP Fit Center 2608 is at 7.940696 2.947635 -2.470453 ESP Fit Center 2609 is at 6.914390 2.823019 -2.470453 ESP Fit Center 2610 is at 6.063554 2.235729 -2.470453 ESP Fit Center 2611 is at 5.583102 1.320306 -2.470453 ESP Fit Center 2612 is at 8.457418 2.504955 -3.550453 ESP Fit Center 2613 is at 7.414120 2.654958 -3.550453 ESP Fit Center 2614 is at 6.455345 2.217100 -3.550453 ESP Fit Center 2615 is at 10.789936 -0.014399 -3.700708 ESP Fit Center 2616 is at 10.542521 0.989403 -3.700708 ESP Fit Center 2617 is at 9.856956 1.763246 -3.700708 ESP Fit Center 2618 is at 10.500551 -0.014399 -4.780708 ESP Fit Center 2619 is at 10.203598 0.996932 -4.780708 ESP Fit Center 2620 is at 9.407018 1.687172 -4.780708 ESP Fit Center 2621 is at 8.363720 1.837176 -4.780708 ESP Fit Center 2622 is at 10.203598 -1.025730 -4.780708 ESP Fit Center 2623 is at 9.709936 -0.014399 -5.571322 ESP Fit Center 2624 is at 9.169936 0.920909 -5.571322 ESP Fit Center 2625 is at 8.089936 0.920909 -5.571322 ESP Fit Center 2626 is at 7.549936 -0.014399 -5.571322 ESP Fit Center 2627 is at 8.089936 -0.949706 -5.571322 ESP Fit Center 2628 is at 9.169936 -0.949706 -5.571322 ESP Fit Center 2629 is at 8.629936 -0.014399 -5.860708 ESP Fit Center 2630 is at 10.336647 -2.638996 0.524155 ESP Fit Center 2631 is at 8.716647 -3.574304 0.524155 ESP Fit Center 2632 is at 9.796647 -3.574304 0.524155 ESP Fit Center 2633 is at 11.127262 -2.638996 -0.266460 ESP Fit Center 2634 is at 10.830308 -1.627666 -0.266460 ESP Fit Center 2635 is at 8.031655 -4.052713 -0.266460 ESP Fit Center 2636 is at 8.990431 -4.490571 -0.266460 ESP Fit Center 2637 is at 10.033729 -4.340567 -0.266460 ESP Fit Center 2638 is at 10.830308 -3.650327 -0.266460 ESP Fit Center 2639 is at 11.416647 -2.638996 -1.346460 ESP Fit Center 2640 is at 9.517006 -4.783247 -1.346460 ESP Fit Center 2641 is at 10.483667 -4.416641 -1.346460 ESP Fit Center 2642 is at 11.169232 -3.642798 -1.346460 ESP Fit Center 2643 is at 7.766882 -4.774076 -1.490418 ESP Fit Center 2644 is at 7.267152 -4.942136 -2.570418 ESP Fit Center 2645 is at 8.293458 -5.066752 -2.570418 ESP Fit 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Center 2756 is at 3.267488 7.519740 -1.660924 ESP Fit Center 2757 is at 2.401043 8.174049 -1.660924 ESP Fit Center 2758 is at 2.401043 8.174049 -2.702813 ESP Fit Center 2759 is at 1.885214 7.283458 -4.480002 ESP Fit Center 2760 is at 1.457355 8.249473 -0.783319 ESP Fit Center 2761 is at 0.410833 8.399940 -0.783319 ESP Fit Center 2762 is at -0.550905 7.960728 -0.783319 ESP Fit Center 2763 is at -1.122516 7.071285 -0.783319 ESP Fit Center 2764 is at 2.136731 8.371994 -1.745645 ESP Fit Center 2765 is at 1.198533 8.823806 -1.745645 ESP Fit Center 2766 is at 0.157212 8.823806 -1.745645 ESP Fit Center 2767 is at -0.780986 8.371994 -1.745645 ESP Fit Center 2768 is at -1.430239 7.557856 -1.745645 ESP Fit Center 2769 is at 2.136731 8.371994 -2.813745 ESP Fit Center 2770 is at 1.198533 8.823806 -2.813745 ESP Fit Center 2771 is at 0.157212 8.823806 -2.813745 ESP Fit Center 2772 is at -0.780986 8.371994 -2.813745 ESP Fit Center 2773 is at -1.430239 7.557856 -2.813745 ESP Fit Center 2774 is at 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Center 2811 is at -2.209785 5.997413 -1.882046 ESP Fit Center 2812 is at -2.941248 5.195036 -2.923935 ESP Fit Center 2813 is at -3.135728 4.980316 -4.527094 ESP Fit Center 2814 is at -3.784981 4.166179 -4.527094 ESP Fit Center 2815 is at -2.905648 4.569051 -5.489419 ESP Fit Center 2816 is at -3.477258 3.679607 -5.489419 ESP Fit Center 2817 is at -3.477258 2.622324 -5.489419 ESP Fit Center 2818 is at -2.197530 4.052776 -6.155369 ESP Fit Center 2819 is at -2.718191 3.150966 -6.155369 ESP Fit Center 2820 is at -2.197530 2.249155 -6.155369 ESP Fit Center 2821 is at -1.676870 3.150966 -6.393043 ESP Fit Center 2822 is at 0.339612 -1.028965 -5.014390 ESP Fit Center 2823 is at 1.275215 -0.488795 -5.014390 ESP Fit Center 2824 is at 0.337833 -0.312149 -5.812523 ESP Fit Center 2825 is at -0.976268 2.330546 -6.333468 ESP Fit Center 2826 is at -1.489298 1.441952 -6.333468 ESP Fit Center 2827 is at 0.049793 0.553358 -6.333468 ESP Fit Center 2828 is at -0.463237 1.441952 -6.514390 ESP Fit Center 2829 is at -1.609227 -1.562218 -4.584201 ESP Fit Center 2830 is at -0.567906 -1.562218 -4.584201 ESP Fit Center 2831 is at -2.317344 -0.699140 -5.546527 ESP Fit Center 2832 is at -1.355605 -1.138352 -5.546527 ESP Fit Center 2833 is at -0.309084 -0.987885 -5.546527 ESP Fit Center 2834 is at -2.129888 0.718945 -6.212476 ESP Fit Center 2835 is at -1.609227 -0.182866 -6.212476 ESP Fit Center 2836 is at -0.567906 -0.182866 -6.212476 ESP Fit Center 2837 is at -1.088567 0.718945 -6.450151 ESP Fit Center 2838 is at 2.633606 1.781044 -4.763565 ESP Fit Center 2839 is at 2.401890 2.796257 -4.763565 ESP Fit Center 2840 is at 2.170174 1.781044 -5.725890 ESP Fit Center 2841 is at 1.872303 2.795500 -5.725890 ESP Fit Center 2842 is at 1.073262 0.074214 -5.725890 ESP Fit Center 2843 is at 1.872303 0.766588 -5.725890 ESP Fit Center 2844 is at 1.335100 1.781044 -6.391840 ESP Fit Center 2845 is at 0.814439 2.682854 -6.391840 ESP Fit Center 2846 is at -0.226882 2.682854 -6.391840 ESP Fit Center 2847 is at 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Center 2884 is at -4.603080 3.660562 -4.143864 ESP Fit Center 2885 is at -5.405930 2.937672 -4.143864 ESP Fit Center 2886 is at -4.566851 2.867921 -4.941998 ESP Fit Center 2887 is at -5.154292 1.953844 -4.941998 ESP Fit Center 2888 is at -5.154292 0.867279 -4.941998 ESP Fit Center 2889 is at -3.817072 2.299156 -5.462942 ESP Fit Center 2890 is at -4.986516 0.456616 -5.049917 ESP Fit Center 2891 is at -3.706788 1.887068 -5.715867 ESP Fit Center 2892 is at -4.227448 0.985258 -5.715867 ESP Fit Center 2893 is at -3.706788 0.083447 -5.715867 ESP Fit Center 2894 is at -3.186127 0.985258 -5.953542 ESP Fit Center 2895 is at -6.549268 2.488392 -0.360723 ESP Fit Center 2896 is at -5.255896 3.802921 -2.381667 ESP Fit Center 2897 is at -5.473440 0.961281 -4.679801 ESP Fit Center 2898 is at -6.603589 2.827450 -0.748403 ESP Fit Center 2899 is at -7.175200 1.938007 -0.748403 ESP Fit Center 2900 is at -5.895472 3.690528 -1.710728 ESP Fit Center 2901 is at -6.833669 3.238715 -1.710728 ESP Fit Center 2902 is at -7.482922 2.424578 -1.710728 ESP Fit Center 2903 is at -7.714638 1.409365 -1.710728 ESP Fit Center 2904 is at -5.895472 3.690528 -2.778828 ESP Fit Center 2905 is at -6.833669 3.238715 -2.778828 ESP Fit Center 2906 is at -7.482922 2.424578 -2.778828 ESP Fit Center 2907 is at -7.714638 1.409365 -2.778828 ESP Fit Center 2908 is at -7.482922 0.394152 -2.778828 ESP Fit Center 2909 is at -5.641850 3.266662 -3.741154 ESP Fit Center 2910 is at -6.603589 2.827450 -3.741154 ESP Fit Center 2911 is at -7.175200 1.938007 -3.741154 ESP Fit Center 2912 is at -7.175200 0.880723 -3.741154 ESP Fit Center 2913 is at -5.895472 2.311175 -4.407104 ESP Fit Center 2914 is at -6.416132 1.409365 -4.407104 ESP Fit Center 2915 is at -7.105326 -0.015892 -3.404466 ESP Fit Center 2916 is at -6.414275 -0.012780 -4.202600 ESP Fit Center 2917 is at -6.414275 -1.099345 -4.202600 ESP Fit Center 2918 is at -4.176293 -3.789256 -3.778210 ESP Fit Center 2919 is at -3.106507 -3.676817 -3.778210 ESP Fit Center 2920 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2938 is at -7.493839 1.324540 -1.005272 ESP Fit Center 2939 is at -4.921452 -5.256751 -2.441246 ESP Fit Center 2940 is at -5.709151 -4.832885 -3.403571 ESP Fit Center 2941 is at -4.662630 -4.682418 -3.403571 ESP Fit Center 2942 is at -3.863588 -3.990044 -3.403571 ESP Fit Center 2943 is at -5.962773 -3.877399 -4.069521 ESP Fit Center 2944 is at -4.921452 -3.877399 -4.069521 ESP Fit Center 2945 is at -5.442113 -2.975588 -4.307195 ESP Fit Center 2946 is at -4.628201 -4.086181 3.069106 ESP Fit Center 2947 is at -6.404040 -4.654946 2.548162 ESP Fit Center 2948 is at -5.415666 -5.106322 2.548162 ESP Fit Center 2949 is at -4.340160 -4.951687 2.548162 ESP Fit Center 2950 is at -5.541044 -2.714300 3.547492 ESP Fit Center 2951 is at -4.499723 -2.714300 3.309818 ESP Fit Center 2952 is at -5.020384 -1.812490 3.309818 ESP Fit Center 2953 is at -6.061705 -1.812490 3.309818 ESP Fit Center 2954 is at -6.582365 -2.714300 3.309818 ESP Fit Center 2955 is at -6.061705 -3.616111 3.309818 ESP Fit Center 2956 is at -5.020384 -3.616111 3.309818 ESP Fit Center 2957 is at -4.761561 -1.007471 2.643868 ESP Fit Center 2958 is at -5.808083 -0.857004 2.643868 ESP Fit Center 2959 is at -6.769822 -1.296215 2.643868 ESP Fit Center 2960 is at -7.341432 -2.185659 2.643868 ESP Fit Center 2961 is at -7.341432 -3.242942 2.643868 ESP Fit Center 2962 is at -6.769822 -4.132386 2.643868 ESP Fit Center 2963 is at -5.988800 -5.146325 2.446712 ESP Fit Center 2964 is at -7.268528 -4.773156 1.780763 ESP Fit Center 2965 is at -6.696918 -5.662600 1.780763 ESP Fit Center 2966 is at -5.735179 -6.101811 1.780763 ESP Fit Center 2967 is at -4.688657 -5.951344 1.780763 ESP Fit Center 2968 is at -7.576251 -5.259727 0.818437 ESP Fit Center 2969 is at -6.926998 -6.073865 0.818437 ESP Fit Center 2970 is at -5.988800 -6.525677 0.818437 ESP Fit Center 2971 is at -4.947479 -6.525677 0.818437 ESP Fit Center 2972 is at -6.926998 -6.073865 -0.249663 ESP Fit Center 2973 is at -5.988800 -6.525677 -0.249663 ESP Fit Center 2974 is 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3082 is at -10.284868 -6.001232 -0.942181 ESP Fit Center 3083 is at -9.203752 -6.101412 -0.942181 ESP Fit Center 3084 is at -12.380470 -2.616718 -1.984071 ESP Fit Center 3085 is at -12.380470 -3.702466 -1.984071 ESP Fit Center 3086 is at -12.017653 -2.619422 -2.963126 ESP Fit Center 3087 is at -11.326602 -2.616309 -3.761259 ESP Fit Center 3088 is at -8.963321 -2.270998 -4.282204 ESP Fit Center 3089 is at -9.989382 -2.270998 -4.282204 ESP Fit Center 3090 is at -9.476351 -3.159592 -4.463126 ESP Fit Center 3091 is at -9.802020 -3.339400 1.964737 ESP Fit Center 3092 is at -10.322680 -2.437590 1.727063 ESP Fit Center 3093 is at -10.843341 -3.339400 1.727063 ESP Fit Center 3094 is at -10.322680 -4.241210 1.727063 ESP Fit Center 3095 is at -9.281359 -4.241210 1.727063 ESP Fit Center 3096 is at -11.030798 -1.921315 1.061113 ESP Fit Center 3097 is at -11.602408 -2.810758 1.061113 ESP Fit Center 3098 is at -11.602408 -3.868042 1.061113 ESP Fit Center 3099 is at -11.030798 -4.757485 1.061113 ESP Fit Center 3100 is at -10.069059 -5.196697 1.061113 ESP Fit Center 3101 is at -9.022537 -5.046229 1.061113 ESP Fit Center 3102 is at -11.910131 -2.324187 0.098788 ESP Fit Center 3103 is at -12.141847 -3.339400 0.098788 ESP Fit Center 3104 is at -11.910131 -4.354613 0.098788 ESP Fit Center 3105 is at -11.260878 -5.168750 0.098788 ESP Fit Center 3106 is at -10.322680 -5.620563 0.098788 ESP Fit Center 3107 is at -11.067439 -0.755959 -0.273239 ESP Fit Center 3108 is at -10.359322 0.107119 -1.235564 ESP Fit Center 3109 is at -11.297520 -0.344693 -1.235564 ESP Fit Center 3110 is at -11.946773 -1.158831 -1.235564 ESP Fit Center 3111 is at -9.318001 0.107119 -2.303664 ESP Fit Center 3112 is at -10.359322 0.107119 -2.303664 ESP Fit Center 3113 is at -11.297520 -0.344693 -2.303664 ESP Fit Center 3114 is at -11.946773 -1.158831 -2.303664 ESP Fit Center 3115 is at -9.059179 -0.467214 -3.265990 ESP Fit Center 3116 is at -10.105701 -0.316747 -3.265990 ESP Fit Center 3117 is at -11.067439 -0.755959 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0.838259 1.661893 ESP Fit Center 3154 is at -6.212194 4.005657 4.104764 ESP Fit Center 3155 is at -6.903245 4.002545 3.306630 ESP Fit Center 3156 is at -7.266062 4.005248 2.327575 ESP Fit Center 3157 is at -7.266062 4.005248 1.285686 ESP Fit Center 3158 is at -7.266062 2.919501 1.285686 ESP Fit Center 3159 is at -3.559093 5.933292 0.306630 ESP Fit Center 3160 is at -6.463831 4.989485 0.306630 ESP Fit Center 3161 is at -6.903245 4.002545 0.306630 ESP Fit Center 3162 is at -6.903245 2.922204 0.306630 ESP Fit Center 3163 is at -6.463831 1.935264 0.306630 ESP Fit Center 3164 is at -4.536158 5.225566 -0.774715 ESP Fit Center 3165 is at -5.497897 4.786355 -0.774715 ESP Fit Center 3166 is at -6.069508 3.896911 -0.774715 ESP Fit Center 3167 is at -4.789780 4.270080 -1.440665 ESP Fit Center 3168 is at -5.366499 5.314985 4.210538 ESP Fit Center 3169 is at -5.887160 4.413175 4.210538 ESP Fit Center 3170 is at -5.112878 6.270471 3.544588 ESP Fit Center 3171 is at -6.074617 5.831260 3.544588 ESP Fit Center 3172 is at -6.646227 4.941816 3.544588 ESP Fit Center 3173 is at -4.325178 6.694337 2.582263 ESP Fit Center 3174 is at -5.366499 6.694337 2.582263 ESP Fit Center 3175 is at -6.304697 6.242525 2.582263 ESP Fit Center 3176 is at -6.953950 5.428387 2.582263 ESP Fit Center 3177 is at -7.185666 4.413175 2.582263 ESP Fit Center 3178 is at -4.325178 6.694337 1.514162 ESP Fit Center 3179 is at -5.366499 6.694337 1.514162 ESP Fit Center 3180 is at -6.304697 6.242525 1.514162 ESP Fit Center 3181 is at -6.953950 5.428387 1.514162 ESP Fit Center 3182 is at -5.112878 6.270471 0.551837 ESP Fit Center 3183 is at -6.074617 5.831260 0.551837 ESP Fit Center 3184 is at -2.750198 6.349188 3.054305 ESP Fit Center 3185 is at -2.750198 6.349188 2.012416 ESP Fit Center 3186 is at -2.967158 3.564584 6.557942 ESP Fit Center 3187 is at -1.895644 3.564584 6.344805 ESP Fit Center 3188 is at -2.431401 4.492542 6.344805 ESP Fit Center 3189 is at -3.502915 4.492542 6.344805 ESP Fit Center 3190 is at 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ESP Fit Center 3209 is at -0.733039 3.342070 5.814279 ESP Fit Center 3210 is at 0.308282 3.342070 5.576604 ESP Fit Center 3211 is at 2.115337 1.756379 4.585679 ESP Fit Center 3212 is at 1.594676 2.658189 4.585679 ESP Fit Center 3213 is at 2.950411 1.756379 3.919730 ESP Fit Center 3214 is at 2.652540 2.770835 3.919730 ESP Fit Center 3215 is at 3.182127 2.771592 2.957404 ESP Fit Center 3216 is at 3.182127 2.771592 1.889304 ESP Fit Center 3217 is at 1.241404 0.678347 5.237533 ESP Fit Center 3218 is at 0.935283 1.720899 5.237533 ESP Fit Center 3219 is at 1.419436 -0.587930 4.873668 ESP Fit Center 3220 is at 0.676537 -1.420382 5.653836 ESP Fit Center 3221 is at -1.526261 -3.329117 5.653836 ESP Fit Center 3222 is at -0.450755 -3.174483 5.653836 ESP Fit Center 3223 is at 0.370416 -2.462934 5.653836 ESP Fit Center 3224 is at 1.346250 -1.420382 4.855703 ESP Fit Center 3225 is at 0.486626 -3.351129 4.855703 ESP Fit Center 3226 is at 1.121635 -2.477115 4.855703 ESP Fit Center 3227 is at -2.491253 -3.915826 4.828405 ESP Fit Center 3228 is at -1.529514 -4.355038 4.828405 ESP Fit Center 3229 is at -0.482992 -4.204571 4.828405 ESP Fit Center 3230 is at 0.316049 -3.512197 4.828405 ESP Fit Center 3231 is at -3.370587 -3.512954 3.866079 ESP Fit Center 3232 is at -2.721334 -4.327092 3.866079 ESP Fit Center 3233 is at -1.783136 -4.778904 3.866079 ESP Fit Center 3234 is at -0.741815 -4.778904 3.866079 ESP Fit Center 3235 is at 0.196383 -4.327092 3.866079 ESP Fit Center 3236 is at -1.783136 -4.778904 2.797979 ESP Fit Center 3237 is at -0.741815 -4.778904 2.797979 ESP Fit Center 3238 is at -0.895258 -0.653148 7.060036 ESP Fit Center 3239 is at -1.408289 0.235446 7.060036 ESP Fit Center 3240 is at -1.408289 -1.541743 7.060036 ESP Fit Center 3241 is at 0.007044 -0.653148 6.539092 ESP Fit Center 3242 is at -1.120248 -2.407249 6.539092 ESP Fit Center 3243 is at -0.299077 -1.695700 6.539092 ESP Fit Center 3244 is at 0.676757 -0.653148 5.740958 ESP Fit Center 3245 is at -4.825437 -0.110275 4.761903 ESP Fit Center 3246 is at -4.825437 -0.110275 3.720014 ESP Fit Center 3247 is at -4.825437 -1.196022 3.720014 ESP Fit Center 3248 is at -4.433220 -2.208452 3.720014 ESP Fit Center 3249 is at -4.462621 -0.112978 2.740958 ESP Fit Center 3250 is at -2.512264 -0.980423 7.393829 ESP Fit Center 3251 is at -3.032924 -0.078612 7.156154 ESP Fit Center 3252 is at -3.553585 -0.980423 7.156154 ESP Fit Center 3253 is at -3.032924 -1.882233 7.156154 ESP Fit Center 3254 is at -1.991603 -1.882233 7.156154 ESP Fit Center 3255 is at -3.741042 0.437663 6.490205 ESP Fit Center 3256 is at -4.312652 -0.451781 6.490205 ESP Fit Center 3257 is at -4.312652 -1.509064 6.490205 ESP Fit Center 3258 is at -3.741042 -2.398508 6.490205 ESP Fit Center 3259 is at -2.779303 -2.837719 6.490205 ESP Fit Center 3260 is at -1.732781 -2.687252 6.490205 ESP Fit Center 3261 is at -4.620375 0.034790 5.527879 ESP Fit Center 3262 is at -4.852091 -0.980423 5.527879 ESP Fit Center 3263 is at -4.620375 -1.995635 5.527879 ESP Fit Center 3264 is at -3.971122 -2.809773 5.527879 ESP Fit Center 3265 is at -3.032924 -3.261585 5.527879 ESP Fit Center 3266 is at -4.620375 -1.995635 4.459779 ESP Fit Center 3267 is at -1.593819 0.653860 7.017806 ESP Fit Center 3268 is at -0.567759 0.653860 6.836884 ESP Fit Center 3269 is at -1.080789 1.542454 6.836884 ESP Fit Center 3270 is at 0.334544 0.653860 6.315940 ESP Fit Center 3271 is at 0.028423 1.696412 6.315940 ESP Fit Center 3272 is at 1.004257 0.653860 5.517806 ESP Fit Center 3273 is at 0.779642 1.710593 5.517806 ESP Fit Center 3274 is at 0.144633 2.584607 5.517806 ESP Fit Center 3275 is at -4.497938 1.196734 4.538751 ESP Fit Center 3276 is at -2.049229 1.466291 6.966541 ESP Fit Center 3277 is at -1.528568 2.368102 6.728866 ESP Fit Center 3278 is at -2.569889 2.368102 6.728866 ESP Fit Center 3279 is at -3.090550 1.466291 6.728866 ESP Fit Center 3280 is at -1.269746 3.173121 6.062916 ESP Fit Center 3281 is at -3.849617 1.994933 6.062916 ESP Fit Center 3282 is at -3.849617 0.937649 6.062916 ESP Fit Center 3283 is at -4.389056 1.466291 5.100591 ESP Fit Center 3284 is at 3.055936 3.100794 2.234029 ESP Fit Center 3285 is at 3.055936 3.100794 1.192140 ESP Fit Center 3286 is at 3.140680 3.124828 0.493712 ESP Fit Center 3287 is at 2.710393 5.103822 4.824311 ESP Fit Center 3288 is at 1.583101 3.349722 4.824311 ESP Fit Center 3289 is at 2.404272 4.061270 4.824311 ESP Fit Center 3290 is at -0.517008 7.353822 4.026178 ESP Fit Center 3291 is at -1.319858 6.630933 4.026178 ESP Fit Center 3292 is at 2.520482 3.173075 4.026178 ESP Fit Center 3293 is at 3.155490 4.047089 4.026178 ESP Fit Center 3294 is at -0.998408 7.461503 3.047123 ESP Fit Center 3295 is at -1.729872 6.659126 3.047123 ESP Fit Center 3296 is at 2.965375 3.113440 3.047123 ESP Fit Center 3297 is at -1.729872 6.659126 2.005233 ESP Fit Center 3298 is at -1.319858 6.630933 1.026178 ESP Fit Center 3299 is at 0.522289 5.090507 5.902000 ESP Fit Center 3300 is at 1.563610 5.090507 5.664325 ESP Fit Center 3301 is at 1.042949 5.992318 5.664325 ESP Fit Center 3302 is at 0.001628 5.992318 5.664325 ESP Fit Center 3303 is at -0.519032 5.090507 5.664325 ESP Fit Center 3304 is at 0.001628 4.188697 5.664325 ESP Fit Center 3305 is at 1.042949 4.188697 5.664325 ESP Fit Center 3306 is at 0.255250 6.947804 4.998375 ESP Fit Center 3307 is at -0.706489 6.508592 4.998375 ESP Fit Center 3308 is at -1.278100 5.619149 4.998375 ESP Fit Center 3309 is at 1.301771 3.383678 4.998375 ESP Fit Center 3310 is at 3.328165 5.083801 4.354312 ESP Fit Center 3311 is at 4.303999 6.126353 3.556179 ESP Fit Center 3312 is at 0.406885 8.376353 3.556179 ESP Fit Center 3313 is at 4.079383 5.069620 3.556179 ESP Fit Center 3314 is at 4.460840 7.193613 2.577123 ESP Fit Center 3315 is at 0.897406 8.967993 2.577123 ESP Fit Center 3316 is at -0.074515 8.484033 2.577123 ESP Fit Center 3317 is at -0.805979 7.681656 2.577123 ESP Fit Center 3318 is at 4.460840 7.193613 1.535234 ESP Fit Center 3319 is at 3.889268 8.116735 1.535234 ESP Fit Center 3320 is at 3.022823 8.771044 1.535234 ESP Fit Center 3321 is at 3.444375 8.057100 0.556179 ESP Fit Center 3322 is at 3.328165 7.168904 -0.241954 ESP Fit Center 3323 is at 0.691737 9.084470 1.885864 ESP Fit Center 3324 is at -0.246461 8.632658 1.885864 ESP Fit Center 3325 is at -0.895714 7.818520 1.885864 ESP Fit Center 3326 is at 1.733058 9.084470 0.817764 ESP Fit Center 3327 is at 0.691737 9.084470 0.817764 ESP Fit Center 3328 is at -0.246461 8.632658 0.817764 ESP Fit Center 3329 is at -0.895714 7.818520 0.817764 ESP Fit Center 3330 is at -1.127429 6.803307 0.817764 ESP Fit Center 3331 is at 1.991881 8.510137 -0.144561 ESP Fit Center 3332 is at 0.945359 8.660604 -0.144561 ESP Fit Center 3333 is at -0.016380 8.221392 -0.144561 ESP Fit Center 3334 is at -0.587991 7.331949 -0.144561 ESP Fit Center 3335 is at 2.062499 6.700008 5.313094 ESP Fit Center 3336 is at 3.103820 6.700008 5.075420 ESP Fit Center 3337 is at 2.583159 7.601818 5.075420 ESP Fit Center 3338 is at 1.541838 7.601818 5.075420 ESP Fit Center 3339 is at 2.583159 5.798198 5.075420 ESP Fit Center 3340 is at 3.938894 6.700008 4.409470 ESP Fit Center 3341 is at 3.641023 7.714464 4.409470 ESP Fit Center 3342 is at 2.841982 8.406837 4.409470 ESP Fit Center 3343 is at 1.795460 8.557304 4.409470 ESP Fit Center 3344 is at 0.833721 8.118093 4.409470 ESP Fit Center 3345 is at 3.641023 5.685552 4.409470 ESP Fit Center 3346 is at 4.402326 6.700008 3.447145 ESP Fit Center 3347 is at 4.170610 7.715221 3.447145 ESP Fit Center 3348 is at 3.521357 8.529358 3.447145 ESP Fit Center 3349 is at 2.583159 8.981171 3.447145 ESP Fit Center 3350 is at 1.541838 8.981171 3.447145 ESP Fit Center 3351 is at 3.521357 8.529358 2.379044 ESP Fit Center 3352 is at 2.583159 8.981171 2.379044 ESP Fit Center 3353 is at 4.137488 4.649564 3.048196 ESP Fit Center 3354 is at 4.898790 5.664020 2.085871 ESP Fit Center 3355 is at 4.667075 6.679232 2.085871 ESP Fit Center 3356 is at 4.017822 3.834669 2.085871 ESP Fit Center 3357 is at 4.667075 4.648807 2.085871 ESP Fit Center 3358 is at 4.898790 5.664020 1.017770 ESP Fit Center 3359 is at 4.667075 6.679232 1.017770 ESP Fit Center 3360 is at 4.017822 3.834669 1.017770 ESP Fit Center 3361 is at 4.667075 4.648807 1.017770 ESP Fit Center 3362 is at 4.435359 5.664020 0.055445 ESP Fit Center 3363 is at 4.137488 6.678476 0.055445 ESP Fit Center 3364 is at 3.338446 3.957190 0.055445 ESP Fit Center 3365 is at 4.137488 4.649564 0.055445 ESP Fit Center 3366 is at 5.361283 -4.766748 0.886270 ESP Fit Center 3367 is at 4.335982 -5.179610 0.690761 ESP Fit Center 3368 is at 2.724616 -5.550332 -0.288294 ESP Fit Center 3369 is at 3.805732 -5.650512 -0.288294 ESP Fit Center 3370 is at 4.850032 -5.353383 -0.288294 ESP Fit Center 3371 is at 2.724616 -5.550332 -1.330183 ESP Fit Center 3372 is at 3.805732 -5.650512 -1.330183 ESP Fit Center 3373 is at 4.606760 -5.670264 -1.425992 ESP Fit Center 3374 is at 5.651060 -5.373135 -1.425992 ESP Fit Center 3375 is at 2.553722 -5.086125 -2.467881 ESP Fit Center 3376 is at 3.525644 -5.570084 -2.467881 ESP Fit Center 3377 is at 4.606760 -5.670264 -2.467881 ESP Fit Center 3378 is at 5.651060 -5.373135 -2.467881 ESP Fit Center 3379 is at 1.792858 -2.188274 -3.446937 ESP Fit Center 3380 is at 5.137010 -5.199361 -3.446937 ESP Fit Center 3381 is at 4.059725 -0.819709 -4.245070 ESP Fit Center 3382 is at 3.071351 -1.271085 -4.245070 ESP Fit Center 3383 is at 6.423221 -4.644906 -0.419016 ESP Fit Center 3384 is at 6.937271 -4.818680 -1.398071 ESP Fit Center 3385 is at 4.811855 0.667652 -2.439960 ESP Fit Center 3386 is at 4.321333 0.076012 -3.419016 ESP Fit Center 3387 is at 6.423221 -4.644906 -3.419016 ESP Fit Center 3388 is at 4.357562 -0.716629 -4.217149 ESP Fit Center 3389 is at 7.515284 -4.214065 -0.257575 ESP Fit Center 3390 is at 5.389868 1.272267 -1.299464 ESP Fit Center 3391 is at 8.316658 -3.467963 0.769232 ESP Fit Center 3392 is at 9.701165 -2.357447 1.975285 ESP Fit Center 3393 is at 10.336174 -1.483433 1.975285 ESP Fit Center 3394 is at 8.235313 2.515120 0.996229 ESP Fit Center 3395 is at 8.235313 -3.368521 0.996229 ESP Fit Center 3396 is at 10.146058 -2.417082 0.996229 ESP Fit Center 3397 is at 8.235313 2.515120 -0.045660 ESP Fit Center 3398 is at 7.154197 2.414940 -0.045660 ESP Fit Center 3399 is at 6.182275 1.930980 -0.045660 ESP Fit Center 3400 is at 7.963504 -2.155471 3.927679 ESP Fit Center 3401 is at 5.863396 1.848630 3.129545 ESP Fit Center 3402 is at 7.965283 -2.872287 3.129545 ESP Fit Center 3403 is at 8.900886 -2.332117 3.129545 ESP Fit Center 3404 is at 9.535894 -1.458103 3.129545 ESP Fit Center 3405 is at 8.479333 2.243321 2.150490 ESP Fit Center 3406 is at 7.435033 2.540450 2.150490 ESP Fit Center 3407 is at 6.353917 2.440270 2.150490 ESP Fit Center 3408 is at 5.381996 1.956311 2.150490 ESP Fit Center 3409 is at 8.479333 -3.046061 2.150490 ESP Fit Center 3410 is at 7.435033 2.540450 1.108601 ESP Fit Center 3411 is at 6.353917 2.440270 1.108601 ESP Fit Center 3412 is at 5.863396 1.848630 0.129545 ESP Fit Center 3413 is at 6.675901 -2.719778 3.869992 ESP Fit Center 3414 is at 6.677680 -3.436595 3.071859 ESP Fit Center 3415 is at 5.066314 1.875962 2.092803 ESP Fit Center 3416 is at 7.191730 -3.610369 2.092803 ESP Fit Center 3417 is at 5.066314 1.875962 1.050914 ESP Fit Center 3418 is at 6.172732 -4.023826 1.888697 ESP Fit Center 3419 is at 6.686782 -4.197600 0.909641 ESP Fit Center 3420 is at 10.989715 -1.018672 -0.483243 ESP Fit Center 3421 is at 11.146556 0.048589 -1.462299 ESP Fit Center 3422 is at 10.574984 0.971710 -1.462299 ESP Fit Center 3423 is at 11.146556 0.048589 -2.504188 ESP Fit Center 3424 is at 11.141868 -1.092352 -0.706046 ESP Fit Center 3425 is at 7.469369 -4.399085 -0.706046 ESP Fit Center 3426 is at 11.722831 -2.149085 -1.685101 ESP Fit Center 3427 is at 11.523325 -1.081824 -1.685101 ESP Fit Center 3428 is at 9.041007 -5.090905 -1.685101 ESP Fit Center 3429 is at 10.085307 -4.793776 -2.726990 ESP Fit Center 3430 is at 10.951753 -4.139467 -2.726990 ESP Fit Center 3431 is at 9.571257 -4.620002 -3.706046 ESP Fit Center 3432 is at 8.255377 -3.037679 -5.025124 ESP Fit Center 3433 is at 9.630510 1.746593 -1.395432 ESP Fit Center 3434 is at 10.075403 1.806228 -2.374488 ESP Fit Center 3435 is at 9.208958 2.460537 -3.416377 ESP Fit Center 3436 is at 5.380157 1.371149 -3.416377 ESP Fit Center 3437 is at 8.694908 2.286763 -4.395432 ESP Fit Center 3438 is at 7.620485 2.399689 -4.395432 ESP Fit Center 3439 is at 6.593020 2.065846 -4.395432 ESP Fit Center 3440 is at 7.617623 1.724581 -5.193566 ESP Fit Center 3441 is at 6.629249 1.273205 -5.193566 ESP Fit Center 3442 is at 7.617623 -2.092889 -5.193566 ESP Fit Center 3443 is at 7.379028 0.704440 -5.714510 ESP Fit Center 3444 is at 3.636099 -1.137928 5.119064 ESP Fit Center 3445 is at 2.554540 -1.137928 5.119064 ESP Fit Center 3446 is at 2.013760 -2.074586 5.119064 ESP Fit Center 3447 is at 1.313690 -3.103210 4.621926 ESP Fit Center 3448 is at 3.356875 -5.564799 1.790366 ESP Fit Center 3449 is at 3.912467 -5.301426 0.708807 ESP Fit Center 3450 is at 2.886699 -0.649508 4.992332 ESP Fit Center 3451 is at 3.422456 0.278450 4.779195 ESP Fit Center 3452 is at 2.350942 0.278450 4.779195 ESP Fit Center 3453 is at 1.815186 -0.649508 4.779195 ESP Fit Center 3454 is at 3.876649 1.065135 4.172231 ESP Fit Center 3455 is at 2.886699 1.330391 4.172231 ESP Fit Center 3456 is at 4.617648 1.272905 3.263845 ESP Fit Center 3457 is at 3.686084 1.810744 3.263845 ESP Fit Center 3458 is at 4.134767 1.856949 2.192332 ESP Fit Center 3459 is at 3.805553 -2.819827 5.676520 ESP Fit Center 3460 is at 4.877067 -2.819827 5.463383 ESP Fit Center 3461 is at 4.341310 -1.891869 5.463383 ESP Fit Center 3462 is at 3.269796 -1.891869 5.463383 ESP Fit Center 3463 is at 2.734040 -2.819827 5.463383 ESP Fit Center 3464 is at 3.269796 -3.747785 5.463383 ESP Fit Center 3465 is at 4.341310 -3.747785 5.463383 ESP Fit Center 3466 is at 5.785452 -2.819827 4.856419 ESP Fit Center 3467 is at 5.520196 -1.829877 4.856419 ESP Fit Center 3468 is at 4.795503 -1.105184 4.856419 ESP Fit Center 3469 is at 2.090910 -3.809776 4.856419 ESP Fit Center 3470 is at 2.815604 -4.534470 4.856419 ESP Fit Center 3471 is at 3.805553 -4.799726 4.856419 ESP Fit Center 3472 is at 4.795503 -4.534470 4.856419 ESP Fit Center 3473 is at 5.520196 -3.809776 4.856419 ESP Fit Center 3474 is at 6.392416 -2.819827 3.948034 ESP Fit Center 3475 is at 2.512122 -5.060116 3.948034 ESP Fit Center 3476 is at 3.535152 -5.392518 3.948034 ESP Fit Center 3477 is at 4.604938 -5.280079 3.948034 ESP Fit Center 3478 is at 5.536502 -4.742240 3.948034 ESP Fit Center 3479 is at 6.168770 -3.871999 3.948034 ESP Fit Center 3480 is at 3.039297 -5.512939 2.876520 ESP Fit Center 3481 is at 4.063905 -5.607882 2.876520 ESP Fit Center 3482 is at 5.053621 -5.326284 2.876520 ESP Fit Center 3483 is at 5.874778 -4.706175 2.876520 ESP Fit Center 3484 is at 6.416475 -3.831303 2.876520 ESP Fit Center 3485 is at 4.604938 -5.280079 1.805007 ESP Fit Center 3486 is at 5.536502 -4.742240 1.805007 ESP Fit Center 3487 is at 0.509086 -4.176075 3.824209 ESP Fit Center 3488 is at 1.257903 -4.600809 3.951093 ESP Fit Center 3489 is at 0.549786 -5.117083 3.285143 ESP Fit Center 3490 is at 1.511525 -5.556295 3.285143 ESP Fit Center 3491 is at 2.558047 -5.405828 3.285143 ESP Fit Center 3492 is at 0.319705 -5.528349 2.322818 ESP Fit Center 3493 is at 1.257903 -5.980161 2.322818 ESP Fit Center 3494 is at 2.299224 -5.980161 2.322818 ESP Fit Center 3495 is at 1.257903 -5.980161 1.254717 ESP Fit Center 3496 is at 2.299224 -5.980161 1.254717 ESP Fit Center 3497 is at 1.511525 -5.556295 0.292392 ESP Fit Center 3498 is at 2.558047 -5.405828 0.292392 ESP Fit Center 3499 is at 5.510147 1.324838 -3.958142 ESP Fit Center 3500 is at 4.860894 0.510701 -3.958142 ESP Fit Center 3501 is at 5.740228 0.913573 -4.920468 ESP Fit Center 3502 is at 5.168617 0.024130 -4.920468 ESP Fit Center 3503 is at 5.168617 -1.033154 -4.920468 ESP Fit Center 3504 is at 6.448345 0.397298 -5.586417 ESP Fit Center 3505 is at 5.927685 -0.504512 -5.586417 ESP Fit Center 3506 is at 6.448345 -1.406322 -5.586417 ESP Fit Center 3507 is at 6.969006 -0.504512 -5.824092 ESP Fit Center 3508 is at 8.459820 2.510213 -0.974077 ESP Fit Center 3509 is at 7.413298 2.660680 -0.974077 ESP Fit Center 3510 is at 6.451559 2.221469 -0.974077 ESP Fit Center 3511 is at 9.139195 2.632734 -1.936403 ESP Fit Center 3512 is at 8.200997 3.084546 -1.936403 ESP Fit Center 3513 is at 7.159676 3.084546 -1.936403 ESP Fit Center 3514 is at 6.221478 2.632734 -1.936403 ESP Fit Center 3515 is at 5.572225 1.818597 -1.936403 ESP Fit Center 3516 is at 9.139195 2.632734 -3.004503 ESP Fit Center 3517 is at 8.200997 3.084546 -3.004503 ESP Fit Center 3518 is at 7.159676 3.084546 -3.004503 ESP Fit Center 3519 is at 6.221478 2.632734 -3.004503 ESP Fit Center 3520 is at 5.572225 1.818597 -3.004503 ESP Fit Center 3521 is at 7.413298 2.660680 -3.966828 ESP Fit Center 3522 is at 6.451559 2.221469 -3.966828 ESP Fit Center 3523 is at 10.969763 -0.014399 -3.166657 ESP Fit Center 3524 is at 10.738048 1.000814 -3.166657 ESP Fit Center 3525 is at 10.969763 -0.014399 -4.234758 ESP Fit Center 3526 is at 10.738048 1.000814 -4.234758 ESP Fit Center 3527 is at 10.088795 1.814951 -4.234758 ESP Fit Center 3528 is at 9.150597 2.266764 -4.234758 ESP Fit Center 3529 is at 10.506332 -0.014399 -5.197083 ESP Fit Center 3530 is at 10.208461 1.000057 -5.197083 ESP Fit Center 3531 is at 9.409419 1.692431 -5.197083 ESP Fit Center 3532 is at 8.362897 1.842898 -5.197083 ESP Fit Center 3533 is at 10.208461 -1.028855 -5.197083 ESP Fit Center 3534 is at 9.671257 -0.014399 -5.863033 ESP Fit Center 3535 is at 9.150597 0.887411 -5.863033 ESP Fit Center 3536 is at 8.109276 0.887411 -5.863033 ESP Fit Center 3537 is at 8.109276 -0.916209 -5.863033 ESP Fit Center 3538 is at 9.150597 -0.916209 -5.863033 ESP Fit Center 3539 is at 8.629936 -0.014399 -6.100708 ESP Fit Center 3540 is at 10.297968 -2.638996 0.815866 ESP Fit Center 3541 is at 8.735987 -3.540807 0.815866 ESP Fit Center 3542 is at 9.777308 -3.540807 0.815866 ESP Fit Center 3543 is at 11.133043 -2.638996 0.149916 ESP Fit Center 3544 is at 10.835171 -1.624540 0.149916 ESP Fit Center 3545 is at 8.027869 -4.057081 0.149916 ESP Fit Center 3546 is at 8.989608 -4.496293 0.149916 ESP Fit Center 3547 is at 10.036130 -4.345826 0.149916 ESP Fit Center 3548 is at 10.835171 -3.653452 0.149916 ESP Fit Center 3549 is at 11.596474 -2.638996 -0.812409 ESP Fit Center 3550 is at 8.735987 -4.920159 -0.812409 ESP Fit Center 3551 is at 9.777308 -4.920159 -0.812409 ESP Fit Center 3552 is at 10.715505 -4.468347 -0.812409 ESP Fit Center 3553 is at 11.364758 -3.654209 -0.812409 ESP Fit Center 3554 is at 10.715505 -4.468347 -1.880510 ESP Fit Center 3555 is at 11.364758 -3.654209 -1.880510 ESP Fit Center 3556 is at 7.766060 -4.779798 -1.074043 ESP Fit Center 3557 is at 7.512438 -5.203664 -2.036368 ESP Fit Center 3558 is at 8.553759 -5.203664 -2.036368 ESP Fit Center 3559 is at 7.512438 -5.203664 -3.104468 ESP Fit Center 3560 is at 8.553759 -5.203664 -3.104468 ESP Fit Center 3561 is at 6.804321 -4.340586 -4.066794 ESP Fit Center 3562 is at 7.766060 -4.779798 -4.066794 ESP Fit Center 3563 is at 8.812582 -4.629331 -4.066794 ESP Fit Center 3564 is at 7.512438 -3.824312 -4.732743 ESP Fit Center 3565 is at 8.553759 -3.824312 -4.732743 ESP Fit Center 3566 is at 11.892136 -2.181408 -2.463337 ESP Fit Center 3567 is at 11.660421 -1.166195 -2.463337 ESP Fit Center 3568 is at 11.660421 -3.196621 -2.463337 ESP Fit Center 3569 is at 11.892136 -2.181408 -3.531437 ESP Fit Center 3570 is at 11.660421 -1.166195 -3.531437 ESP Fit Center 3571 is at 11.011168 -0.352058 -3.531437 ESP Fit Center 3572 is at 11.011168 -4.010758 -3.531437 ESP Fit Center 3573 is at 11.660421 -3.196621 -3.531437 ESP Fit Center 3574 is at 11.428705 -2.181408 -4.493762 ESP Fit Center 3575 is at 11.130834 -1.166952 -4.493762 ESP Fit Center 3576 is at 9.285270 -4.038705 -4.493762 ESP Fit Center 3577 is at 10.331792 -3.888237 -4.493762 ESP Fit Center 3578 is at 11.130834 -3.195864 -4.493762 ESP Fit Center 3579 is at 10.593630 -2.181408 -5.159712 ESP Fit Center 3580 is at 10.072970 -1.279598 -5.159712 ESP Fit Center 3581 is at 9.031649 -3.083218 -5.159712 ESP Fit Center 3582 is at 10.072970 -3.083218 -5.159712 ESP Fit Center 3583 is at 9.552309 -2.181408 -5.397387 ESP Fit Center 3584 is at 5.273577 -0.951530 4.868686 ESP Fit Center 3585 is at 6.314898 -0.951530 4.631012 ESP Fit Center 3586 is at 5.794238 -0.049719 4.631012 ESP Fit Center 3587 is at 4.752917 -0.049719 4.631012 ESP Fit Center 3588 is at 5.794238 -1.853340 4.631012 ESP Fit Center 3589 is at 5.006538 0.905767 3.965062 ESP Fit Center 3590 is at 7.529524 0.037995 4.950611 ESP Fit Center 3591 is at 8.570845 0.037995 4.712937 ESP Fit Center 3592 is at 8.050185 0.939806 4.712937 ESP Fit Center 3593 is at 7.008864 0.939806 4.712937 ESP Fit Center 3594 is at 6.488203 0.037995 4.712937 ESP Fit Center 3595 is at 7.008864 -0.863815 4.712937 ESP Fit Center 3596 is at 8.050185 -0.863815 4.712937 ESP Fit Center 3597 is at 9.405920 0.037995 4.046987 ESP Fit Center 3598 is at 9.108049 1.052451 4.046987 ESP Fit Center 3599 is at 8.309007 1.744825 4.046987 ESP Fit Center 3600 is at 7.262486 1.895292 4.046987 ESP Fit Center 3601 is at 6.300747 1.456081 4.046987 ESP Fit Center 3602 is at 9.108049 -0.976461 4.046987 ESP Fit Center 3603 is at 9.869351 0.037995 3.084662 ESP Fit Center 3604 is at 9.637636 1.053208 3.084662 ESP Fit Center 3605 is at 8.988383 1.867346 3.084662 ESP Fit Center 3606 is at 8.050185 2.319158 3.084662 ESP Fit Center 3607 is at 7.008864 2.319158 3.084662 ESP Fit Center 3608 is at 10.003864 0.000420 2.648947 ESP Fit Center 3609 is at 10.838938 0.000420 1.982997 ESP Fit Center 3610 is at 10.541067 1.014876 1.982997 ESP Fit Center 3611 is at 9.742026 1.707249 1.982997 ESP Fit Center 3612 is at 10.541067 -1.014036 1.982997 ESP Fit Center 3613 is at 11.302370 0.000420 1.020672 ESP Fit Center 3614 is at 11.070654 1.015633 1.020672 ESP Fit Center 3615 is at 10.421401 1.829770 1.020672 ESP Fit Center 3616 is at 9.483203 2.281582 1.020672 ESP Fit Center 3617 is at 11.070654 -1.014793 1.020672 ESP Fit Center 3618 is at 11.302370 0.000420 -0.047429 ESP Fit Center 3619 is at 11.070654 1.015633 -0.047429 ESP Fit Center 3620 is at 10.421401 1.829770 -0.047429 ESP Fit Center 3621 is at 9.483203 2.281582 -0.047429 ESP Fit Center 3622 is at 11.070654 -1.014793 -0.047429 ESP Fit Center 3623 is at 10.541067 1.014876 -1.009754 ESP Fit Center 3624 is at 9.742026 1.707249 -1.009754 ESP Fit Center 3625 is at 5.919906 -4.094621 -4.331862 ESP Fit Center 3626 is at 5.145624 -2.237325 -4.997812 ESP Fit Center 3627 is at 5.666285 -3.139135 -4.997812 ESP Fit Center 3628 is at 6.707606 -3.139135 -4.997812 ESP Fit Center 3629 is at 6.186945 -2.237325 -5.235486 ESP Fit Center 3630 is at 1.636473 -3.180111 -3.401514 ESP Fit Center 3631 is at 1.868188 -4.195324 -3.401514 ESP Fit Center 3632 is at 2.517441 -5.009462 -3.401514 ESP Fit Center 3633 is at 3.455639 -5.461274 -3.401514 ESP Fit Center 3634 is at 4.496960 -5.461274 -3.401514 ESP Fit Center 3635 is at 2.747522 -1.762026 -4.363840 ESP Fit Center 3636 is at 2.175911 -2.651469 -4.363840 ESP Fit Center 3637 is at 2.175911 -3.708753 -4.363840 ESP Fit Center 3638 is at 2.747522 -4.598196 -4.363840 ESP Fit Center 3639 is at 3.709261 -5.037408 -4.363840 ESP Fit Center 3640 is at 4.755782 -4.886941 -4.363840 ESP Fit Center 3641 is at 5.554824 -4.194567 -4.363840 ESP Fit Center 3642 is at 5.017621 -3.180111 -5.029789 ESP Fit Center 3643 is at 4.496960 -2.278301 -5.029789 ESP Fit Center 3644 is at 3.455639 -2.278301 -5.029789 ESP Fit Center 3645 is at 2.934979 -3.180111 -5.029789 ESP Fit Center 3646 is at 3.455639 -4.081922 -5.029789 ESP Fit Center 3647 is at 4.496960 -4.081922 -5.029789 ESP Fit Center 3648 is at 3.976300 -3.180111 -5.267464 ESP Fit Center 3649 is at 2.019371 -5.421070 -0.268721 ESP Fit Center 3650 is at 2.019371 -5.421070 -1.336821 ESP Fit Center 3651 is at 0.739643 -3.668549 -2.299146 ESP Fit Center 3652 is at 1.311253 -4.557993 -2.299146 ESP Fit Center 3653 is at 2.272992 -4.997204 -2.299146 Entering OneElI... OneElI was handed785791863 working-precision words. Calculate electrostatic properties NBasis = 1057 MinDer = 0 MaxDer = 0 NGrid = 3653 NMatD = 1 Requested accuracy = 0.1000D-05 PrsmSu: NPrtUS= 12 ThrOK=T PRISM was handed 65028023 working-precision words and 11653 shell-pairs PRISM was handed 65028023 working-precision words and 11653 shell-pairs PRISM was handed 65028023 working-precision words and 11653 shell-pairs PRISM was handed 65028023 working-precision words and 11653 shell-pairs PRISM was handed 65028023 working-precision words and 11653 shell-pairs PRISM was handed 65028023 working-precision words and 11653 shell-pairs PRISM was handed 65028023 working-precision words and 11653 shell-pairs PRISM was handed 65028023 working-precision words and 11653 shell-pairs PRISM was handed 65028023 working-precision words and 11653 shell-pairs PRISM was handed 65028023 working-precision words and 11653 shell-pairs PRISM was handed 65028023 working-precision words and 11653 shell-pairs PRISM was handed 65028023 working-precision words and 11653 shell-pairs 3540 points will be used for fitting atomic charges Fitting point charges to eletrostatic potential Charges from ESP fit, RMS= 0.00127 RRMS= 0.01659: Charge= 1.00000 Dipole= -17.6761 -8.9417 -1.9751 Tot= 19.9073 1 1 H 0.138587 2 C -0.539915 3 H 0.149569 4 H 0.154683 5 C 0.680773 6 O -0.557483 7 N -0.519242 8 H 0.264841 9 C 0.136461 10 H 0.094869 11 C -0.335161 12 H 0.111625 13 H 0.145800 14 C 0.259048 15 N -0.284355 16 H 0.375346 17 C 0.018580 18 H 0.176668 19 N -0.138323 20 C -0.340321 21 H 0.196135 22 C 0.470951 23 O -0.445993 24 N -0.506908 25 H 0.326568 26 C 0.106382 27 H 0.054855 28 H 0.061411 29 C 0.476866 30 O -0.496217 31 N -0.376145 32 H 0.259733 33 C -0.072425 34 H 0.102665 35 C -0.074419 36 H 0.108820 37 H 0.055510 38 C 0.018146 39 N -0.089618 40 H 0.332477 41 C -0.137293 42 H 0.214641 43 N -0.083155 44 C -0.185028 45 H 0.161311 46 C 0.491843 47 O -0.469000 48 N -0.336995 49 H 0.301620 50 C -0.282689 51 H 0.140784 52 H 0.143642 53 H 0.142289 54 H 0.129975 55 C -0.502079 56 H 0.114537 57 H 0.163511 58 C 0.702205 59 O -0.577831 60 N -0.509236 61 H 0.337361 62 C -0.242344 63 H 0.160563 64 C -0.541244 65 H 0.189568 66 H 0.220416 67 C 0.433588 68 N -0.228826 69 C -0.038789 70 H 0.163471 71 N -0.204218 72 H 0.356534 73 C -0.265310 74 H 0.223658 75 C 0.656391 76 O -0.486461 77 N -0.361384 78 H 0.325040 79 C -0.284892 80 H 0.133179 81 H 0.146177 82 H 0.127809 83 Zn 0.705087 84 C -0.197213 85 C 0.095307 86 C -0.266079 87 C -0.167014 88 C 0.104663 89 C 0.088901 90 C -0.081603 91 C -0.150382 92 C -0.219849 93 C 0.138983 94 N -0.279966 95 C 0.058070 96 C -0.113870 97 S 0.862041 98 O -0.557784 99 O -0.505753 100 N -0.879937 101 H 0.381916 102 H 0.008557 103 H 0.069807 104 H 0.093295 105 H 0.030477 106 H -0.044600 107 H 0.033999 108 H 0.198444 109 H 0.149033 110 H 0.113042 111 H 0.187784 112 H 0.145768 113 H 0.054696 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -1.056494 2 Atom -14.692838 3 Atom -1.062518 4 Atom -1.054601 5 Atom -14.584254 6 Atom -22.304243 7 Atom -18.255268 8 Atom -0.951129 9 Atom -14.595921 10 Atom -1.008935 11 Atom -14.621552 12 Atom -1.005305 13 Atom -1.009961 14 Atom -14.595077 15 Atom -18.174982 16 Atom -0.875445 17 Atom -14.568261 18 Atom -0.971643 19 Atom -18.229189 20 Atom -14.610240 21 Atom -0.979621 22 Atom -14.533354 23 Atom -22.240118 24 Atom -18.205866 25 Atom -0.902371 26 Atom -14.584925 27 Atom -0.984380 28 Atom -0.988152 29 Atom -14.528298 30 Atom -22.242608 31 Atom -18.207501 32 Atom -0.900336 33 Atom -14.564220 34 Atom -0.975342 35 Atom -14.587006 36 Atom -0.978045 37 Atom -0.966744 38 Atom -14.555710 39 Atom -18.130402 40 Atom -0.829235 41 Atom -14.521702 42 Atom -0.919274 43 Atom -18.179452 44 Atom -14.572379 45 Atom -0.949280 46 Atom -14.532578 47 Atom -22.244121 48 Atom -18.201655 49 Atom -0.895828 50 Atom -14.608625 51 Atom -1.018472 52 Atom -1.019445 53 Atom -1.008079 54 Atom -1.032086 55 Atom -14.667120 56 Atom -1.038103 57 Atom -1.036340 58 Atom -14.571396 59 Atom -22.291282 60 Atom -18.250516 61 Atom -0.944188 62 Atom -14.609558 63 Atom -1.021200 64 Atom -14.641530 65 Atom -1.025060 66 Atom -1.026239 67 Atom -14.604859 68 Atom -18.231722 69 Atom -14.561459 70 Atom -0.949132 71 Atom -18.163998 72 Atom -0.865253 73 Atom -14.605915 74 Atom -0.987622 75 Atom -14.556827 76 Atom -22.262993 77 Atom -18.224944 78 Atom -0.921781 79 Atom -14.625591 80 Atom -1.036086 81 Atom -1.025193 82 Atom -1.034181 83 Atom -141.830556 84 Atom -14.658483 85 Atom -14.663499 86 Atom -14.670907 87 Atom -14.673907 88 Atom -14.666009 89 Atom -14.647710 90 Atom -14.680582 91 Atom -14.681461 92 Atom -14.690732 93 Atom -14.663389 94 Atom -18.310118 95 Atom -14.696406 96 Atom -14.677087 97 Atom -58.921292 98 Atom -22.314272 99 Atom -22.325204 100 Atom -18.306180 101 Atom -0.957765 102 Atom -1.084999 103 Atom -1.074282 104 Atom -1.076827 105 Atom -1.090521 106 Atom -1.108994 107 Atom -1.090202 108 Atom -1.070017 109 Atom -1.054263 110 Atom -1.056597 111 Atom -1.050883 112 Atom -1.040727 113 Atom -1.033483 114 Fit 0.062058 115 Fit 0.064359 116 Fit 0.058172 117 Fit 0.073141 118 Fit 0.061880 119 Fit 0.054817 120 Fit 0.048594 121 Fit 0.083294 122 Fit 0.070938 123 Fit 0.051416 124 Fit 0.040839 125 Fit 0.048296 126 Fit 0.024186 127 Fit 0.061441 128 Fit 0.058520 129 Fit 0.058488 130 Fit 0.059897 131 Fit 0.053633 132 Fit 0.092956 133 Fit 0.027830 134 Fit 0.061509 135 Fit 0.061299 136 Fit 0.054800 137 Fit 0.056967 138 Fit 0.061919 139 Fit 0.061302 140 Fit 0.055849 141 Fit 0.058634 142 Fit 0.060185 143 Fit 0.060174 144 Fit 0.050268 145 Fit 0.053078 146 Fit 0.054768 147 Fit 0.054880 148 Fit 0.042425 149 Fit 0.041178 150 Fit 0.054272 151 Fit 0.098822 152 Fit 0.032022 153 Fit 0.012006 154 Fit 0.013321 155 Fit 0.018053 156 Fit 0.026299 157 Fit 0.049838 158 Fit 0.011469 159 Fit 0.000548 160 Fit -0.002630 161 Fit 0.001685 162 Fit 0.009699 163 Fit 0.022469 164 Fit 0.042893 165 Fit 0.040128 166 Fit 0.026049 167 Fit 0.003935 168 Fit -0.002780 169 Fit 0.000424 170 Fit 0.008696 171 Fit 0.015408 172 Fit 0.013671 173 Fit 0.003560 174 Fit 0.058695 175 Fit 0.058651 176 Fit 0.062600 177 Fit 0.074474 178 Fit 0.065958 179 Fit 0.086014 180 Fit 0.107327 181 Fit 0.049831 182 Fit 0.036044 183 Fit 0.073838 184 Fit 0.094866 185 Fit 0.092225 186 Fit 0.070911 187 Fit 0.091913 188 Fit 0.085706 189 Fit 0.090180 190 Fit 0.090947 191 Fit 0.095961 192 Fit 0.095563 193 Fit 0.092816 194 Fit 0.092232 195 Fit 0.103549 196 Fit 0.099996 197 Fit 0.091032 198 Fit 0.091118 199 Fit 0.094325 200 Fit 0.070642 201 Fit 0.093577 202 Fit 0.078969 203 Fit 0.056605 204 Fit 0.074018 205 Fit 0.084815 206 Fit 0.075976 207 Fit 0.085216 208 Fit 0.081472 209 Fit 0.093675 210 Fit 0.067546 211 Fit 0.081535 212 Fit 0.087184 213 Fit 0.092442 214 Fit 0.118653 215 Fit 0.112223 216 Fit 0.102666 217 Fit 0.112235 218 Fit 0.111312 219 Fit 0.106407 220 Fit 0.110456 221 Fit 0.105824 222 Fit 0.070178 223 Fit 0.111308 224 Fit 0.093011 225 Fit 0.066026 226 Fit 0.070757 227 Fit 0.037909 228 Fit 0.065081 229 Fit 0.065566 230 Fit 0.079595 231 Fit 0.085820 232 Fit 0.080233 233 Fit 0.095361 234 Fit 0.070052 235 Fit 0.095650 236 Fit 0.094479 237 Fit 0.078798 238 Fit 0.137969 239 Fit 0.084570 240 Fit 0.109401 241 Fit 0.110376 242 Fit 0.095224 243 Fit 0.083506 244 Fit 0.079689 245 Fit 0.091477 246 Fit 0.080550 247 Fit 0.129219 248 Fit 0.119312 249 Fit 0.101429 250 Fit 0.107319 251 Fit 0.101990 252 Fit 0.082173 253 Fit 0.093892 254 Fit 0.070484 255 Fit 0.080628 256 Fit 0.090079 257 Fit 0.065572 258 Fit 0.087021 259 Fit 0.050438 260 Fit 0.055041 261 Fit 0.067396 262 Fit 0.064439 263 Fit 0.090494 264 Fit 0.093983 265 Fit 0.088315 266 Fit 0.102115 267 Fit 0.112840 268 Fit 0.117708 269 Fit 0.109865 270 Fit 0.107948 271 Fit 0.109988 272 Fit 0.114780 273 Fit 0.111857 274 Fit 0.100848 275 Fit 0.106848 276 Fit 0.128753 277 Fit 0.127688 278 Fit 0.111316 279 Fit 0.122767 280 Fit 0.107956 281 Fit 0.095240 282 Fit 0.096321 283 Fit 0.101575 284 Fit 0.113142 285 Fit 0.094080 286 Fit 0.095259 287 Fit 0.099353 288 Fit 0.106298 289 Fit 0.098472 290 Fit 0.099075 291 Fit 0.105768 292 Fit 0.106893 293 Fit 0.119773 294 Fit 0.112395 295 Fit 0.105459 296 Fit 0.094188 297 Fit 0.088831 298 Fit 0.084621 299 Fit 0.073224 300 Fit 0.071889 301 Fit 0.067449 302 Fit 0.084422 303 Fit 0.077829 304 Fit 0.068834 305 Fit 0.060906 306 Fit 0.059648 307 Fit 0.062107 308 Fit 0.079900 309 Fit 0.066077 310 Fit 0.058292 311 Fit 0.054800 312 Fit 0.060056 313 Fit 0.125910 314 Fit 0.101150 315 Fit 0.105652 316 Fit 0.109510 317 Fit 0.121269 318 Fit 0.089279 319 Fit 0.130725 320 Fit 0.108005 321 Fit 0.116677 322 Fit 0.164087 323 Fit 0.142058 324 Fit 0.128531 325 Fit 0.113332 326 Fit 0.136495 327 Fit 0.119818 328 Fit 0.103025 329 Fit 0.126531 330 Fit 0.114763 331 Fit 0.115677 332 Fit 0.125114 333 Fit 0.119880 334 Fit 0.104571 335 Fit 0.108556 336 Fit 0.119255 337 Fit 0.122600 338 Fit 0.097228 339 Fit 0.102865 340 Fit 0.116965 341 Fit 0.126936 342 Fit 0.118296 343 Fit 0.123615 344 Fit 0.137195 345 Fit 0.128165 346 Fit 0.133485 347 Fit 0.153079 348 Fit 0.150235 349 Fit 0.163550 350 Fit 0.121090 351 Fit 0.126509 352 Fit 0.124992 353 Fit 0.129889 354 Fit 0.125677 355 Fit 0.138290 356 Fit 0.106906 357 Fit 0.103692 358 Fit 0.141904 359 Fit 0.146516 360 Fit 0.122094 361 Fit 0.154394 362 Fit 0.155007 363 Fit 0.151372 364 Fit 0.166490 365 Fit 0.156599 366 Fit 0.153553 367 Fit 0.161823 368 Fit 0.156754 369 Fit 0.152353 370 Fit 0.146748 371 Fit 0.126684 372 Fit 0.123122 373 Fit 0.136256 374 Fit 0.164963 375 Fit 0.122658 376 Fit 0.109694 377 Fit 0.105050 378 Fit 0.116795 379 Fit 0.131301 380 Fit 0.128683 381 Fit 0.124735 382 Fit 0.130455 383 Fit 0.124875 384 Fit 0.123999 385 Fit 0.128704 386 Fit 0.155365 387 Fit 0.131568 388 Fit 0.124467 389 Fit 0.123464 390 Fit 0.129024 391 Fit 0.126325 392 Fit 0.132363 393 Fit 0.135531 394 Fit 0.113718 395 Fit 0.124506 396 Fit 0.121141 397 Fit 0.123756 398 Fit 0.114103 399 Fit 0.123884 400 Fit 0.130165 401 Fit 0.129926 402 Fit 0.118307 403 Fit 0.129940 404 Fit 0.124567 405 Fit 0.092037 406 Fit 0.112737 407 Fit 0.094127 408 Fit 0.084764 409 Fit 0.112810 410 Fit 0.054803 411 Fit 0.079679 412 Fit 0.059513 413 Fit 0.044332 414 Fit 0.043492 415 Fit 0.058242 416 Fit 0.078652 417 Fit 0.069300 418 Fit 0.046385 419 Fit 0.037544 420 Fit 0.041334 421 Fit 0.060593 422 Fit 0.080712 423 Fit 0.067294 424 Fit 0.046482 425 Fit 0.041193 426 Fit 0.050690 427 Fit 0.063429 428 Fit 0.056550 429 Fit 0.079304 430 Fit 0.102074 431 Fit 0.120009 432 Fit 0.114732 433 Fit 0.092819 434 Fit 0.102722 435 Fit 0.095624 436 Fit 0.132033 437 Fit 0.151864 438 Fit 0.127936 439 Fit 0.133991 440 Fit 0.145198 441 Fit 0.132831 442 Fit 0.116699 443 Fit 0.125439 444 Fit 0.131332 445 Fit 0.123331 446 Fit 0.083538 447 Fit 0.085884 448 Fit 0.095637 449 Fit 0.099706 450 Fit 0.080770 451 Fit 0.083316 452 Fit 0.062179 453 Fit 0.076174 454 Fit 0.083065 455 Fit 0.089404 456 Fit 0.071758 457 Fit 0.078503 458 Fit 0.081816 459 Fit 0.085848 460 Fit 0.092684 461 Fit 0.072606 462 Fit 0.069497 463 Fit 0.075304 464 Fit 0.078133 465 Fit 0.090529 466 Fit 0.083526 467 Fit 0.081109 468 Fit 0.080567 469 Fit 0.088064 470 Fit 0.083718 471 Fit 0.089444 472 Fit 0.085775 473 Fit 0.089684 474 Fit 0.099921 475 Fit 0.085505 476 Fit 0.086332 477 Fit 0.091686 478 Fit 0.103134 479 Fit 0.118462 480 Fit 0.088240 481 Fit 0.091085 482 Fit 0.103800 483 Fit 0.096718 484 Fit 0.054506 485 Fit 0.061186 486 Fit 0.075486 487 Fit 0.078005 488 Fit 0.069899 489 Fit 0.079845 490 Fit 0.091254 491 Fit 0.096895 492 Fit 0.074529 493 Fit 0.085009 494 Fit 0.099259 495 Fit 0.105764 496 Fit 0.095128 497 Fit 0.054110 498 Fit 0.070027 499 Fit 0.073006 500 Fit 0.081838 501 Fit 0.096474 502 Fit 0.071782 503 Fit 0.068748 504 Fit 0.070787 505 Fit 0.076281 506 Fit 0.088972 507 Fit 0.065782 508 Fit 0.078513 509 Fit 0.037602 510 Fit 0.049629 511 Fit 0.057799 512 Fit 0.063461 513 Fit 0.063137 514 Fit 0.065056 515 Fit 0.065640 516 Fit 0.067451 517 Fit 0.070839 518 Fit 0.067456 519 Fit 0.068136 520 Fit 0.068802 521 Fit 0.068631 522 Fit 0.069810 523 Fit 0.065998 524 Fit 0.061298 525 Fit 0.094322 526 Fit 0.023604 527 Fit 0.033764 528 Fit 0.021749 529 Fit 0.013997 530 Fit 0.017116 531 Fit 0.034724 532 Fit 0.041000 533 Fit 0.024891 534 Fit 0.016044 535 Fit 0.013476 536 Fit 0.018654 537 Fit 0.033560 538 Fit 0.043635 539 Fit 0.031552 540 Fit 0.029111 541 Fit 0.032373 542 Fit 0.064121 543 Fit 0.068208 544 Fit 0.088023 545 Fit 0.065184 546 Fit 0.089371 547 Fit 0.088635 548 Fit 0.065231 549 Fit 0.071031 550 Fit 0.099848 551 Fit 0.077093 552 Fit 0.094342 553 Fit 0.096510 554 Fit 0.087515 555 Fit 0.103849 556 Fit 0.098887 557 Fit 0.076073 558 Fit 0.062632 559 Fit 0.087514 560 Fit 0.053987 561 Fit 0.052621 562 Fit 0.077036 563 Fit 0.055425 564 Fit 0.076413 565 Fit 0.071526 566 Fit 0.055717 567 Fit 0.103696 568 Fit 0.059698 569 Fit 0.018379 570 Fit 0.033769 571 Fit 0.080937 572 Fit 0.101704 573 Fit 0.058553 574 Fit 0.075867 575 Fit 0.062606 576 Fit 0.132374 577 Fit 0.110313 578 Fit 0.134803 579 Fit 0.125768 580 Fit 0.115858 581 Fit 0.098897 582 Fit 0.129246 583 Fit 0.131112 584 Fit 0.125981 585 Fit 0.112965 586 Fit 0.089961 587 Fit 0.074515 588 Fit 0.115148 589 Fit 0.086661 590 Fit 0.114135 591 Fit 0.105829 592 Fit 0.118045 593 Fit 0.119949 594 Fit 0.110241 595 Fit 0.116473 596 Fit 0.122781 597 Fit 0.127053 598 Fit 0.122535 599 Fit 0.123748 600 Fit 0.124859 601 Fit 0.130680 602 Fit 0.134404 603 Fit 0.133012 604 Fit 0.122571 605 Fit 0.131980 606 Fit 0.141049 607 Fit 0.095646 608 Fit 0.075175 609 Fit 0.064309 610 Fit 0.073438 611 Fit 0.087147 612 Fit 0.087577 613 Fit 0.087161 614 Fit 0.080810 615 Fit 0.072716 616 Fit 0.073884 617 Fit 0.106243 618 Fit 0.082250 619 Fit 0.060898 620 Fit 0.102579 621 Fit 0.070952 622 Fit 0.076744 623 Fit 0.060758 624 Fit 0.054399 625 Fit 0.056942 626 Fit 0.059362 627 Fit 0.062821 628 Fit 0.056626 629 Fit 0.051881 630 Fit 0.055588 631 Fit 0.061651 632 Fit 0.089689 633 Fit 0.076860 634 Fit 0.067640 635 Fit 0.071103 636 Fit 0.074618 637 Fit 0.101223 638 Fit 0.100119 639 Fit 0.101752 640 Fit 0.095802 641 Fit 0.099991 642 Fit 0.102581 643 Fit 0.103738 644 Fit 0.091246 645 Fit 0.084643 646 Fit 0.079523 647 Fit 0.075948 648 Fit 0.073562 649 Fit 0.073368 650 Fit 0.073051 651 Fit 0.070965 652 Fit 0.070559 653 Fit 0.071649 654 Fit 0.071059 655 Fit 0.069419 656 Fit 0.070143 657 Fit 0.070285 658 Fit 0.067653 659 Fit 0.067984 660 Fit 0.068879 661 Fit 0.069129 662 Fit 0.065555 663 Fit 0.086303 664 Fit 0.078008 665 Fit 0.077575 666 Fit 0.085487 667 Fit 0.090483 668 Fit 0.073463 669 Fit 0.073023 670 Fit 0.073372 671 Fit 0.075516 672 Fit 0.085888 673 Fit 0.077168 674 Fit 0.072573 675 Fit 0.072372 676 Fit 0.071370 677 Fit 0.073054 678 Fit 0.075522 679 Fit 0.072689 680 Fit 0.071939 681 Fit 0.071032 682 Fit 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File lengths (MBytes): RWF= 786 Int= 0 D2E= 0 Chk= 82 Scr= 1 Normal termination of Gaussian 03 at Wed Apr 8 00:37:34 2015.