----------------------------------------------- Restrained ESP Fit 2.3 Amber 4.1 ----------------------------------------------- Resp charges for organic molecule ----------------------------------------------- inopt = 0 ioutopt = 1 nmol = 1 iqopt = 2 ihfree = 1 irstrnt = 1 iunits = 0 qwt = 0.00100000 wtmol(1) = 1.000000 subtitle: Resp charges for organic molecule ich = 0 iuniq = 38 1 6 0 2 6 0 3 6 -99 4 6 -99 5 6 0 6 8 -99 7 8 -99 8 1 -99 9 1 -99 10 8 -99 11 8 -99 12 1 0 13 1 0 14 1 -99 15 1 12 16 1 0 17 1 16 18 1 -99 19 1 -99 20 1 0 21 1 20 22 6 0 23 6 0 24 6 -99 25 6 -99 26 6 0 27 8 -99 28 8 -99 29 15 -99 30 8 -99 31 8 -99 32 1 13 33 1 0 34 1 33 35 1 -99 36 1 -99 37 1 0 38 1 37 1 7 1 28 1 14 1 31 1 29 1 30 new q0 values to be read 38 ---------------------------------------------------------------------------- ATOM COORDINATES CHARGE X Y Z ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Charge on the molecule(ich) = 0 Total number of atoms (iuniq) = 38 Weight factor on initial charge restraints(qwt)= 0.10000D-02 there are 4 charge constraints: 1 0 0 0 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 1 6 0 0 0 1 7 1 0 0 1 8 0 0 0 1 9 0 0 0 1 10 0 0 0 1 11 0 0 0 1 12 0 0 0 1 13 0 0 0 1 14 0 0 1 1 15 0 0 0 1 16 0 0 0 1 17 0 0 0 1 18 0 0 0 1 19 0 0 0 1 20 0 0 0 1 21 0 0 0 1 22 0 0 0 1 23 0 0 0 1 24 0 0 0 1 25 0 0 0 1 26 0 0 0 1 27 0 0 0 1 28 0 1 0 1 29 0 0 1 1 30 0 0 1 1 31 0 0 1 1 32 0 0 0 1 33 0 0 0 1 34 0 0 0 1 35 0 0 0 1 36 0 0 0 1 37 0 0 0 1 38 0 0 0 1 Reading esp"s for molecule 1 total number of atoms = 38 total number of esp points = 9488 center X Y Z 1 0.5711393E+01 -0.2602362E+01 0.3258258E+01 2 0.5619476E+01 0.2431435E+00 0.2832862E+01 3 0.4660743E+01 0.3886543E+00 0.1243988E+00 4 0.5677699E+01 -0.2054162E+01 -0.1080474E+01 5 0.7852809E+01 -0.1617233E+01 -0.2891303E+01 6 0.6494143E+01 -0.3598121E+01 0.9204251E+00 7 0.1948257E+01 0.2511087E+00 0.4326150E-01 8 -0.9519984E+01 -0.1249440E+01 0.3687311E+01 9 0.1111727E+02 0.5136842E-01 -0.2726680E+01 10 0.9624509E+01 -0.1276888E-01 -0.1744053E+01 11 -0.8983844E+01 -0.2403030E+01 0.2427992E+01 12 0.7061137E+01 -0.3179846E+01 0.4679177E+01 13 -0.6339390E+01 -0.3122715E+01 -0.4651056E+01 14 0.1124604E+01 0.6015930E+01 -0.1651241E+01 15 0.3864495E+01 -0.3343366E+01 0.3765160E+01 16 0.4424551E+01 0.1257709E+01 0.4142538E+01 17 0.7513401E+01 0.1015739E+01 0.2894871E+01 18 0.5262685E+01 0.2059733E+01 -0.8751529E+00 19 0.4156530E+01 -0.2979478E+01 -0.2095538E+01 20 0.8685748E+01 -0.3434781E+01 -0.3350658E+01 21 0.7127527E+01 -0.7793419E+00 -0.4624294E+01 22 -0.7226970E+01 -0.2584480E+01 -0.2890778E+01 23 -0.5870742E+01 -0.3575656E+01 -0.5521439E+00 24 -0.6639734E+01 -0.1639634E+01 0.1431199E+01 25 -0.6895654E+01 0.8051650E+00 -0.1394561E+00 26 -0.4726841E+01 0.2650002E+01 0.1510779E+00 27 -0.7089018E+01 0.6895799E-01 -0.2678233E+01 28 -0.2403529E+01 0.1345300E+01 -0.2344507E+00 29 0.2090490E+00 0.2623860E+01 0.3235419E+00 30 0.3705280E+00 0.4105037E+01 0.2631481E+01 31 0.8356973E+00 0.4301425E+01 -0.2098996E+01 32 -0.9187878E+01 -0.3184296E+01 -0.2926237E+01 33 -0.6435687E+01 -0.5464753E+01 -0.1083002E-01 34 -0.3844976E+01 -0.3519040E+01 -0.8298618E+00 35 -0.5256158E+01 -0.1450949E+01 0.2930716E+01 36 -0.8608711E+01 0.1798700E+01 0.4145926E+00 37 -0.4899691E+01 0.4130111E+01 -0.1248980E+01 38 -0.4728223E+01 0.3476935E+01 0.2021784E+01 Initial ssvpot = 2.761 Number of unique UNfrozen centers= 12 Non-linear optimization requested. qchnge = 0.7356155974E-01 qchnge = 0.4451041838E-03 qchnge = 0.1122578501E-04 qchnge = 0.3011848481E-06 Convergence in 3 iterations Resp charges for organic molecule Point Charges Before & After Optimization no. At.no. q(init) q(opt) ivary d(rstr)/dq 1 6 0.277136 0.326121 0 0.002932 2 6 -0.236062 -0.348575 0 0.002758 3 6 -0.017840 -0.017840 -99 0.009845 4 6 0.412422 0.412422 -99 0.002356 5 6 0.100938 0.147102 0 0.005622 6 8 -0.516698 -0.516698 -99 0.001900 7 8 -0.523200 -0.523200 -99 0.001877 8 1 0.405827 0.405827 -99 0.000000 9 1 0.439821 0.439821 -99 0.000000 10 8 -0.647613 -0.647613 -99 0.001526 11 8 -0.677375 -0.677375 -99 0.001460 12 1 0.035861 0.013465 0 0.000000 13 1 0.065316 0.024738 0 0.000000 14 1 0.433341 0.433341 -99 0.000000 15 1 0.009056 0.013465 12 0.000000 16 1 0.090471 0.138004 0 0.000000 17 1 0.115556 0.138004 16 0.000000 18 1 0.096090 0.096090 -99 0.000000 19 1 0.010721 0.010721 -99 0.000000 20 1 0.042748 0.012509 0 0.000000 21 1 0.012737 0.012509 20 0.000000 22 6 0.152297 0.243945 0 0.003793 23 6 -0.157676 -0.223535 0 0.004083 24 6 0.254513 0.254513 -99 0.003657 25 6 0.513843 0.513843 -99 0.001910 26 6 -0.273342 -0.341364 0 0.002811 27 8 -0.507009 -0.507009 -99 0.001935 28 8 -0.495400 -0.495400 -99 0.001979 29 15 1.738075 1.738075 -99 0.000574 30 8 -0.826616 -0.826616 -99 0.001201 31 8 -0.731100 -0.731100 -99 0.001355 32 1 0.031414 0.024738 13 0.000000 33 1 0.084879 0.086873 0 0.000000 34 1 0.052530 0.086873 33 0.000000 35 1 0.013185 0.013185 -99 0.000000 36 1 -0.028530 -0.028530 -99 0.000000 37 1 0.145156 0.149337 0 0.000000 38 1 0.104526 0.149337 37 0.000000 Sum over the calculated charges: 0.000 Statistics of the fitting: The initial sum of squares (ssvpot) 2.761 The residual sum of squares (chipot) 0.043 The std err of estimate (sqrt(chipot/N)) 0.00214 ESP relative RMS (SQRT(chipot/ssvpot)) 0.12543 Center of Mass (Angst.): X = 0.00000 Y = 0.00000 Z = 0.00000 Dipole (Debye): X = 1.20272 Y = 1.29804 Z = -1.05360 Dipole Moment (Debye)= 2.05949 Quadrupole (Debye*Angst.): Qxx = 17.30489 QYY = -11.79112 QZZ = -5.51378 Qxy = -20.69269 QXZ = -62.95485 QYZ = -15.31228