Wall clock time and date at job start Wed Jan 15 2020 12:47:25 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.52997 * 1 3 3 C 1.52997 * 109.47213 * 2 1 4 4 N 1.46495 * 109.47595 * 174.99604 * 3 2 1 5 5 C 1.34774 * 120.00244 * 179.97438 * 4 3 2 6 6 O 1.21275 * 120.00248 * 0.02562 * 5 4 3 7 7 C 1.50706 * 119.99968 * 180.02562 * 5 4 3 8 8 C 1.52995 * 109.46974 * 180.02562 * 7 5 4 9 9 O 1.42662 * 109.50134 * 294.89284 * 8 7 5 10 Xx 1.42104 * 108.78427 * 240.01525 * 9 8 7 11 10 O 1.42005 * 126.48073 * 180.02562 * 10 9 8 12 11 C 1.57029 * 107.04392 * 0.02562 * 10 9 8 13 12 C 1.39094 * 132.97429 * 180.02562 * 12 10 9 14 13 C 1.38062 * 119.71201 * 180.25549 * 13 12 10 15 14 C 1.38405 * 120.05404 * 359.52830 * 14 13 12 16 15 C 1.38364 * 120.37999 * 0.45429 * 15 14 13 17 16 C 1.37975 * 120.07587 * 359.78214 * 16 15 14 18 17 N 1.46506 * 109.46996 * 119.99600 * 2 1 3 19 18 C 1.34775 * 119.99685 * 85.00169 * 18 2 1 20 19 O 1.21584 * 120.00389 * 359.97438 * 19 18 2 21 20 C 1.47512 * 119.99464 * 180.02562 * 19 18 2 22 21 N 1.31171 * 122.58339 * 359.70126 * 21 19 18 23 22 S 1.56199 * 108.93708 * 179.89131 * 22 21 19 24 23 N 1.69337 * 97.39779 * 0.33393 * 23 22 21 25 24 C 1.30922 * 106.29921 * 359.80613 * 24 23 22 26 25 O 1.35797 * 123.73799 * 179.97438 * 25 24 23 27 26 H 1.08996 * 109.47359 * 300.00127 * 1 2 3 28 27 H 1.09003 * 109.47047 * 60.00442 * 1 2 3 29 28 H 1.08998 * 109.47240 * 180.02562 * 1 2 3 30 29 H 1.08996 * 109.47359 * 239.99873 * 2 1 3 31 30 H 1.09005 * 109.47257 * 54.99538 * 3 2 1 32 31 H 1.09002 * 109.46916 * 294.99818 * 3 2 1 33 32 H 0.97000 * 119.99518 * 359.97438 * 4 3 2 34 33 H 1.09000 * 109.46992 * 59.99852 * 7 5 4 35 34 H 1.09002 * 109.47209 * 300.00490 * 7 5 4 36 35 H 1.08998 * 109.50004 * 54.92721 * 8 7 5 37 36 H 0.96698 * 113.99655 * 359.97438 * 11 10 9 38 37 H 1.08002 * 120.14129 * 359.97135 * 13 12 10 39 38 H 1.07996 * 119.97586 * 179.72293 * 14 13 12 40 39 H 1.08003 * 119.80641 * 180.21717 * 15 14 13 41 40 H 1.08001 * 119.96036 * 179.76500 * 16 15 14 42 41 H 0.96998 * 119.99661 * 265.00384 * 18 2 1 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 7 3.5000 1.4443 0.1205 5 6 4.1730 2.6118 0.1414 6 8 3.5699 3.6609 0.0610 7 6 5.6750 2.6136 0.2648 8 6 6.1849 4.0561 0.2649 9 8 5.9118 4.6579 -0.9994 10 8 7.3038 5.6953 -2.8491 11 6 8.2836 4.6616 -0.5897 12 6 9.6670 4.8011 -0.6269 13 6 10.4299 4.3393 0.4271 14 6 9.8181 3.7494 1.5194 15 6 8.4421 3.6095 1.5598 16 6 7.6699 4.0628 0.5101 17 7 2.0183 -0.6906 1.1963 18 6 2.1470 -2.0321 1.1945 19 8 1.8574 -2.6694 0.2003 20 6 2.6381 -2.7275 2.3992 21 7 2.9693 -2.0903 3.4969 22 16 3.4401 -3.1294 4.5638 23 7 3.2404 -4.5194 3.6174 24 6 2.7920 -4.1122 2.4567 25 8 2.5085 -4.9461 1.4230 26 1 -0.3634 0.5138 0.8899 27 1 -0.3633 0.5138 -0.8901 28 1 -0.3633 -1.0276 0.0005 29 1 1.8933 -0.5138 -0.8899 30 1 1.6053 1.9816 0.8418 31 1 1.7516 1.9298 -0.9314 32 1 3.9823 0.6052 0.1852 33 1 6.1093 2.0744 -0.5770 34 1 5.9637 2.1264 1.1962 35 1 5.6828 4.6194 1.0514 36 1 6.4742 5.8556 -3.3194 37 1 10.1427 5.2644 -1.4787 38 1 11.5047 4.4414 0.4006 39 1 10.4185 3.3927 2.3433 40 1 7.9721 3.1446 2.4139 41 1 2.2489 -0.1822 1.9895 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300031975098.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:47:25 Heat of formation + Delta-G solvation = 55.783725 kcal Electronic energy + Delta-G solvation = -31280.459141 eV Core-core repulsion = 26523.740534 eV Total energy + Delta-G solvation = -4756.718607 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 364.107 amu Computer time = 8.65 seconds Orbital eigenvalues (eV) -40.42355 -39.88432 -39.34944 -37.84086 -36.25798 -35.62645 -33.63703 -32.69974 -32.09159 -31.92384 -31.02570 -30.97966 -30.13015 -29.80996 -26.44480 -25.52063 -24.45632 -22.92034 -21.83506 -21.36807 -20.33316 -20.11969 -19.03853 -17.79853 -17.63601 -17.11052 -16.50276 -16.42042 -16.09325 -15.93823 -15.45423 -15.30080 -14.78894 -14.64963 -14.57045 -14.36566 -13.85443 -13.77691 -13.56569 -13.38823 -13.36426 -13.07107 -12.93842 -12.77625 -12.67356 -12.26361 -12.02529 -11.84058 -11.70650 -11.49310 -10.97038 -10.50457 -10.49385 -10.48584 -10.19746 -10.00080 -9.90511 -9.46039 -9.44053 -9.14650 -9.05994 -8.88170 -8.76412 -8.56217 -7.60605 -6.39742 -5.77617 -2.11343 0.18872 0.25152 1.44341 2.57783 2.63697 2.66443 3.07486 3.22870 3.48658 3.60048 3.67419 3.78276 4.05320 4.23787 4.25937 4.49683 4.56592 4.64473 4.67625 4.87755 4.92433 5.00132 5.12615 5.18291 5.26515 5.31968 5.39821 5.47756 5.52666 5.59280 5.65728 5.68657 5.71130 5.79889 5.95784 6.12176 6.24639 6.29035 6.41357 6.59316 6.82785 7.32852 7.45196 7.89738 8.21861 8.37226 8.84660 9.26222 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.010197 B = 0.002428 C = 0.002089 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2745.380624 B =11529.307581 C =13401.350892 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.161 4.161 2 C 0.132 3.868 3 C 0.115 3.885 4 N -0.730 5.730 5 C 0.519 3.481 6 O -0.531 6.531 7 C -0.161 4.161 8 C 0.133 3.867 9 O -0.388 6.388 10 O -0.605 6.605 11 C 0.242 3.758 12 C -0.124 4.124 13 C -0.082 4.082 14 C -0.106 4.106 15 C -0.093 4.093 16 C -0.078 4.078 17 N -0.727 5.727 18 C 0.605 3.395 19 O -0.500 6.500 20 C -0.046 4.046 21 N -0.500 5.500 22 S 0.408 5.592 23 N -0.593 5.593 24 C 0.381 3.619 25 O -0.642 6.642 26 H 0.059 0.941 27 H 0.066 0.934 28 H 0.070 0.930 29 H 0.095 0.905 30 H 0.073 0.927 31 H 0.082 0.918 32 H 0.404 0.596 33 H 0.100 0.900 34 H 0.099 0.901 35 H 0.098 0.902 36 H 0.347 0.653 37 H 0.163 0.837 38 H 0.159 0.841 39 H 0.151 0.849 40 H 0.161 0.839 41 H 0.404 0.596 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.037 19.114 2.636 23.861 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.220 4.220 2 C 0.027 3.973 3 C -0.009 4.009 4 N -0.384 5.384 5 C 0.305 3.695 6 O -0.407 6.407 7 C -0.201 4.201 8 C 0.069 3.931 9 O -0.326 6.326 10 O -0.435 6.435 11 C 0.226 3.774 12 C -0.142 4.142 13 C -0.100 4.100 14 C -0.123 4.123 15 C -0.111 4.111 16 C -0.079 4.079 17 N -0.383 5.383 18 C 0.386 3.614 19 O -0.371 6.371 20 C -0.238 4.238 21 N -0.346 5.346 22 S 0.446 5.554 23 N -0.470 5.470 24 C 0.163 3.837 25 O -0.549 6.549 26 H 0.078 0.922 27 H 0.085 0.915 28 H 0.089 0.911 29 H 0.113 0.887 30 H 0.091 0.909 31 H 0.100 0.900 32 H 0.239 0.761 33 H 0.119 0.881 34 H 0.118 0.882 35 H 0.115 0.885 36 H 0.182 0.818 37 H 0.180 0.820 38 H 0.177 0.823 39 H 0.169 0.831 40 H 0.178 0.822 41 H 0.239 0.761 Dipole moment (debyes) X Y Z Total from point charges 14.377 19.223 3.309 24.232 hybrid contribution -1.022 0.066 -1.707 1.991 sum 13.355 19.289 1.602 23.515 Atomic orbital electron populations 1.22115 0.94272 1.03456 1.02113 1.21142 0.95000 0.91051 0.90112 1.21671 0.80098 0.95997 1.03144 1.46005 1.07762 1.09025 1.75571 1.20363 0.89585 0.83557 0.75992 1.90727 1.70142 1.31220 1.48601 1.22308 0.93467 0.99404 1.04918 1.20013 0.86763 0.92973 0.93369 1.95023 1.28973 1.81124 1.27522 1.93485 1.26017 1.84383 1.39618 1.31018 0.80852 0.95639 0.69917 1.21661 0.89283 1.01875 1.01382 1.21232 1.00242 0.97879 0.90678 1.21508 0.94295 0.97590 0.98931 1.21173 0.93468 0.98969 0.97474 1.23061 0.96163 0.97794 0.90838 1.45977 1.69128 1.06870 1.16369 1.17036 0.77414 0.80982 0.85923 1.90823 1.47928 1.65521 1.32833 1.22949 1.11898 0.95172 0.93736 1.72127 1.16262 1.39006 1.07234 1.81519 1.56986 0.91248 1.25603 1.77544 1.41607 1.17734 1.10099 1.20878 0.85007 0.88482 0.89287 1.93954 1.66195 1.59154 1.35619 0.92218 0.91495 0.91139 0.88717 0.90865 0.90027 0.76094 0.88133 0.88231 0.88504 0.81773 0.81974 0.82321 0.83125 0.82188 0.76088 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 73. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C -0.16 -2.06 9.48 37.16 0.35 -1.71 16 2 C 0.13 1.83 2.73 -67.93 -0.19 1.64 16 3 C 0.12 1.41 5.23 -4.05 -0.02 1.39 16 4 N -0.73 -9.05 5.39 -60.30 -0.32 -9.38 16 5 C 0.52 7.13 7.71 -10.98 -0.08 7.04 16 6 O -0.53 -9.30 15.42 -8.78 -0.14 -9.44 16 7 C -0.16 -1.71 5.39 -27.88 -0.15 -1.86 16 8 C 0.13 1.58 3.12 -27.98 -0.09 1.49 16 9 O -0.39 -6.54 13.93 -63.50 -0.88 -7.42 16 10 O -0.60 -10.20 18.54 -56.57 -1.05 -11.25 16 11 C 0.24 2.38 10.28 -38.81 -0.40 1.98 16 12 C -0.12 -0.74 10.09 -39.33 -0.40 -1.13 16 13 C -0.08 -0.24 10.04 -39.58 -0.40 -0.64 16 14 C -0.11 -0.30 10.04 -39.47 -0.40 -0.70 16 15 C -0.09 -0.43 10.04 -39.63 -0.40 -0.83 16 16 C -0.08 -0.65 5.56 -104.35 -0.58 -1.23 16 17 N -0.73 -11.96 4.51 -54.86 -0.25 -12.21 16 18 C 0.60 13.62 7.77 -12.48 -0.10 13.52 16 19 O -0.50 -13.16 15.38 -13.00 -0.20 -13.36 16 20 C -0.05 -1.14 6.69 -83.92 -0.56 -1.70 16 21 N -0.50 -10.59 10.83 24.03 0.26 -10.33 16 22 S 0.41 8.42 24.20 -107.50 -2.60 5.82 16 23 N -0.59 -16.18 12.18 28.49 0.35 -15.84 16 24 C 0.38 11.32 8.19 -17.49 -0.14 11.18 16 25 O -0.64 -22.40 17.64 -37.40 -0.66 -23.06 16 26 H 0.06 0.70 8.14 -51.93 -0.42 0.28 16 27 H 0.07 0.71 8.14 -51.93 -0.42 0.29 16 28 H 0.07 1.08 8.14 -51.93 -0.42 0.66 16 29 H 0.09 1.44 7.58 -51.93 -0.39 1.05 16 30 H 0.07 0.89 8.14 -51.93 -0.42 0.47 16 31 H 0.08 1.00 8.14 -51.93 -0.42 0.57 16 32 H 0.40 4.76 8.14 -40.82 -0.33 4.43 16 33 H 0.10 1.04 8.14 -51.93 -0.42 0.62 16 34 H 0.10 0.74 8.14 -51.93 -0.42 0.32 16 35 H 0.10 1.17 7.95 -51.93 -0.41 0.76 16 36 H 0.35 5.07 9.30 45.56 0.42 5.49 16 37 H 0.16 0.77 8.06 -52.49 -0.42 0.35 16 38 H 0.16 -0.02 8.06 -52.49 -0.42 -0.44 16 39 H 0.15 0.02 8.06 -52.48 -0.42 -0.40 16 40 H 0.16 0.40 8.06 -52.49 -0.42 -0.02 16 41 H 0.40 6.10 8.09 -40.82 -0.33 5.77 16 LS Contribution 380.68 15.07 5.74 5.74 Total: -1.00 -43.07 380.68 -9.00 -52.07 By element: Atomic # 1 Polarization: 25.88 SS G_CDS: -5.70 Total: 20.19 kcal Atomic # 6 Polarization: 32.01 SS G_CDS: -3.55 Total: 28.46 kcal Atomic # 7 Polarization: -47.78 SS G_CDS: 0.03 Total: -47.75 kcal Atomic # 8 Polarization: -61.60 SS G_CDS: -2.93 Total: -64.53 kcal Atomic # 16 Polarization: 8.42 SS G_CDS: -2.60 Total: 5.82 kcal Total LS contribution 5.74 Total: 5.74 kcal Total: -43.07 -9.00 -52.07 kcal The number of atoms in the molecule is 41 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300031975098.mol2 42 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 107.853 kcal (2) G-P(sol) polarization free energy of solvation -43.067 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 64.785 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.002 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.069 kcal (6) G-S(sol) free energy of system = (1) + (5) 55.784 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.65 seconds