Wall clock time and date at job start Mon Jan 13 2020 18:56:03 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 O 2 2 C 1.21296 * 1 3 3 C 1.50701 * 120.00284 * 2 1 4 4 C 1.52995 * 109.46842 * 0.02562 * 3 2 1 5 5 O 1.42659 * 109.50362 * 294.21948 * 4 3 2 6 Xx 1.42022 * 108.84638 * 240.00514 * 5 4 3 7 6 O 1.41999 * 126.49083 * 179.97438 * 6 5 4 8 7 C 1.57026 * 107.02768 * 0.03401 * 6 5 4 9 8 C 1.39056 * 132.97544 * 179.97438 * 8 6 5 10 9 C 1.38104 * 119.70973 * 180.02562 * 9 8 6 11 10 C 1.38347 * 120.05553 * 359.97438 * 10 9 8 12 11 C 1.38404 * 120.38573 * 0.02562 * 11 10 9 13 12 C 1.37931 * 120.07551 * 359.97438 * 12 11 10 14 13 N 1.34779 * 119.99566 * 179.97438 * 2 1 3 15 14 C 1.40030 * 120.00018 * 5.28198 * 14 2 1 16 15 C 1.38882 * 119.99850 * 213.33140 * 15 14 2 17 16 C 1.38035 * 119.99713 * 179.97438 * 16 15 14 18 17 C 1.38861 * 120.00209 * 359.97438 * 17 16 15 19 18 N 1.40243 * 119.99886 * 179.97438 * 18 17 16 20 19 N 1.40019 * 126.25997 * 0.02990 * 19 18 17 21 20 N 1.23645 * 109.31825 * 179.97438 * 20 19 18 22 21 N 1.40025 * 109.31710 * 359.97438 * 21 20 19 23 22 C 1.35052 * 126.25803 * 180.02562 * 19 18 17 24 23 O 1.21814 * 126.79965 * 0.02562 * 23 19 18 25 24 C 1.38864 * 120.00212 * 0.27623 * 18 17 16 26 25 C 1.38030 * 120.00434 * 359.44912 * 25 18 17 27 26 H 1.08999 * 109.46846 * 119.99799 * 3 2 1 28 27 H 1.08998 * 109.47016 * 239.99419 * 3 2 1 29 28 H 1.08998 * 109.50626 * 54.30088 * 4 3 2 30 29 H 0.96698 * 114.00284 * 0.06260 * 7 6 5 31 30 H 1.08006 * 120.14121 * 0.04421 * 9 8 6 32 31 H 1.08006 * 119.96886 * 179.97438 * 10 9 8 33 32 H 1.08004 * 119.80386 * 180.02562 * 11 10 9 34 33 H 1.08003 * 119.96741 * 180.02562 * 12 11 10 35 34 H 0.96999 * 119.99534 * 185.27297 * 14 2 1 36 35 H 1.08000 * 120.00671 * 359.95188 * 16 15 14 37 36 H 1.07995 * 120.00065 * 180.02562 * 17 16 15 38 37 H 1.08007 * 119.99638 * 179.72848 * 25 18 17 39 38 H 1.08002 * 120.00250 * 180.27512 * 26 25 18 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2130 0.0000 0.0000 3 6 1.9665 1.3051 0.0000 4 6 0.9723 2.4680 0.0006 5 8 0.2430 2.4718 -1.2254 6 8 -0.0687 4.1018 -3.1432 7 6 1.4433 4.5433 -0.9862 8 6 2.0094 5.8064 -1.1190 9 6 2.8458 6.2888 -0.1316 10 6 3.1176 5.5174 0.9842 11 6 2.5559 4.2597 1.1195 12 6 1.7190 3.7674 0.1398 13 7 1.8868 -1.1673 0.0005 14 6 1.1910 -2.3774 -0.1106 15 6 1.6617 -3.5112 0.5389 16 6 0.9755 -4.7039 0.4298 17 6 -0.1857 -4.7701 -0.3289 18 7 -0.8825 -5.9820 -0.4401 19 7 -0.5280 -7.1988 0.1553 20 7 -1.3604 -8.0609 -0.1491 21 7 -2.3389 -7.4900 -0.9721 22 6 -2.0181 -6.1890 -1.1410 23 8 -2.6321 -5.3652 -1.7954 24 6 -0.6535 -3.6377 -0.9825 25 6 0.0294 -2.4436 -0.8690 26 1 2.5931 1.3627 0.8900 27 1 2.5933 1.3627 -0.8899 28 1 0.2804 2.3548 0.8352 29 1 -0.6478 3.4419 -3.5485 30 1 1.7956 6.4077 -1.9904 31 1 3.2881 7.2692 -0.2306 32 1 3.7720 5.8988 1.7541 33 1 2.7724 3.6634 1.9936 34 1 2.8537 -1.1690 0.0777 35 1 2.5647 -3.4598 1.1291 36 1 1.3412 -5.5854 0.9352 37 1 -1.5542 -3.6904 -1.5762 38 1 -0.3369 -1.5618 -1.3738 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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) 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=WATER REAL300019775509.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:56:03 Heat of formation + Delta-G solvation = 138.272472 kcal Electronic energy + Delta-G solvation = -29206.268698 eV Core-core repulsion = 24671.854063 eV Total energy + Delta-G solvation = -4534.414635 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 339.115 amu Computer time = 11.82 seconds Orbital eigenvalues (eV) -42.72875 -41.65641 -40.92510 -39.66879 -38.25125 -36.92670 -36.14480 -34.09377 -32.78162 -32.61204 -32.09163 -31.79621 -31.53613 -31.28715 -29.18327 -25.84838 -24.80759 -24.16383 -23.56080 -22.86629 -22.06280 -21.81340 -21.12323 -19.07637 -18.85124 -18.41749 -17.43034 -17.28057 -17.20359 -16.62950 -16.44198 -16.16506 -15.91718 -15.60111 -15.48967 -15.28007 -15.14862 -14.84507 -14.56459 -14.45163 -14.20439 -14.14369 -13.97501 -13.90850 -13.88887 -13.66712 -13.15958 -12.86815 -12.63568 -12.45017 -12.14729 -11.52311 -11.12042 -11.10085 -11.02600 -10.76139 -10.66069 -10.53836 -10.32763 -10.06021 -9.81694 -9.51711 -8.69754 -6.84851 -2.82412 -0.56797 -0.29514 -0.02528 0.29197 1.14820 1.51970 1.60306 1.96157 2.13289 2.24964 2.80102 2.81216 2.87367 3.38580 3.55233 3.65726 3.74425 3.83231 3.87909 3.92240 3.97898 4.08138 4.20607 4.24742 4.30174 4.35905 4.53129 4.58772 4.71801 4.75174 4.76671 4.79877 4.93746 5.03176 5.04487 5.17193 5.29702 5.32176 5.38108 5.42991 5.59562 5.68879 6.03190 6.44612 6.45858 7.18602 7.31589 7.83546 Molecular weight = 339.12amu Principal moments of inertia in cm(-1) A = 0.025550 B = 0.002185 C = 0.002044 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1095.609043 B =12810.966409 C =13695.180273 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.564 6.564 2 C 0.503 3.497 3 C -0.142 4.142 4 C 0.108 3.892 5 O -0.461 6.461 6 O -0.792 6.792 7 C 0.260 3.740 8 C -0.122 4.122 9 C -0.045 4.045 10 C -0.068 4.068 11 C -0.057 4.057 12 C -0.075 4.075 13 N -0.651 5.651 14 C 0.126 3.874 15 C -0.091 4.091 16 C -0.116 4.116 17 C 0.138 3.862 18 N -0.453 5.453 19 N -0.076 5.076 20 N -0.054 5.054 21 N -0.542 5.542 22 C 0.536 3.464 23 O -0.640 6.640 24 C -0.154 4.154 25 C -0.104 4.104 26 H 0.167 0.833 27 H 0.115 0.885 28 H 0.108 0.892 29 H 0.322 0.678 30 H 0.175 0.825 31 H 0.215 0.785 32 H 0.215 0.785 33 H 0.214 0.786 34 H 0.435 0.565 35 H 0.191 0.809 36 H 0.152 0.848 37 H 0.111 0.889 38 H 0.116 0.884 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 29.724 35.087 15.167 48.422 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 O -0.441 6.441 2 C 0.293 3.707 3 C -0.182 4.182 4 C 0.044 3.956 5 O -0.408 6.408 6 O -0.621 6.621 7 C 0.253 3.747 8 C -0.139 4.139 9 C -0.062 4.062 10 C -0.084 4.084 11 C -0.074 4.074 12 C -0.075 4.075 13 N -0.299 5.299 14 C 0.031 3.969 15 C -0.112 4.112 16 C -0.137 4.137 17 C 0.042 3.958 18 N -0.275 5.275 19 N -0.073 5.073 20 N -0.052 5.052 21 N -0.432 5.432 22 C 0.230 3.770 23 O -0.522 6.522 24 C -0.176 4.176 25 C -0.125 4.125 26 H 0.185 0.815 27 H 0.133 0.867 28 H 0.125 0.875 29 H 0.154 0.846 30 H 0.192 0.808 31 H 0.232 0.768 32 H 0.231 0.769 33 H 0.230 0.770 34 H 0.275 0.725 35 H 0.208 0.792 36 H 0.169 0.831 37 H 0.129 0.871 38 H 0.133 0.867 Dipole moment (debyes) X Y Z Total from point charges 28.816 34.920 15.204 47.759 hybrid contribution -2.109 -0.521 -2.284 3.152 sum 26.707 34.399 12.920 45.426 Atomic orbital electron populations 1.90810 1.16839 1.87821 1.48661 1.21545 0.88094 0.86627 0.74453 1.22345 0.98848 0.88461 1.08519 1.20535 0.93099 0.89479 0.92491 1.95194 1.57319 1.59658 1.28587 1.93355 1.70308 1.43375 1.55055 1.30134 0.82765 0.92339 0.69493 1.22313 0.96484 0.91121 1.04005 1.22066 0.92901 1.02550 0.88705 1.22368 0.96632 0.91253 0.98178 1.21778 0.91728 0.97440 0.96416 1.22351 0.99464 0.95126 0.90598 1.43309 1.11487 1.02471 1.72644 1.17652 0.94154 0.87459 0.97651 1.21057 1.01995 0.89152 0.98957 1.20932 0.92875 1.00425 0.99492 1.18159 0.94597 0.82837 1.00170 1.50009 1.24249 1.08649 1.44617 1.79335 1.21162 0.88280 1.18506 1.78872 0.98661 1.21860 1.05837 1.80362 1.23450 1.05910 1.33462 1.20613 0.82161 0.90156 0.84057 1.90655 1.60131 1.51315 1.50110 1.21094 1.02067 0.92148 1.02335 1.20785 0.96662 0.95761 0.99285 0.81540 0.86683 0.87547 0.84587 0.80797 0.76803 0.76855 0.76966 0.72472 0.79226 0.83072 0.87087 0.86651 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 159. 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 O -0.56 -22.22 13.12 9.95 0.13 -22.09 16 2 C 0.50 12.88 7.45 87.66 0.65 13.53 16 3 C -0.14 -1.91 5.39 29.85 0.16 -1.75 16 4 C 0.11 2.21 3.12 29.79 0.09 2.30 16 5 O -0.46 -17.62 13.97 -122.15 -1.71 -19.32 16 6 O -0.79 -36.50 18.54 -128.57 -2.38 -38.89 16 7 C 0.26 4.13 10.27 22.77 0.23 4.36 16 8 C -0.12 -0.54 10.09 22.43 0.23 -0.31 16 9 C -0.05 0.35 10.04 22.26 0.22 0.57 16 10 C -0.07 0.74 10.04 22.34 0.22 0.97 16 11 C -0.06 0.32 10.04 22.24 0.22 0.54 16 12 C -0.07 -0.63 5.56 -19.69 -0.11 -0.74 16 13 N -0.65 -13.63 5.34 -303.39 -1.62 -15.25 16 14 C 0.13 3.95 6.28 38.14 0.24 4.19 16 15 C -0.09 -2.47 9.96 22.38 0.22 -2.24 16 16 C -0.12 -4.28 9.66 22.37 0.22 -4.06 16 17 C 0.14 6.87 6.69 38.09 0.25 7.13 16 18 N -0.45 -26.37 3.80 -316.14 -1.20 -27.57 16 19 N -0.08 -4.18 12.85 37.02 0.48 -3.70 16 20 N -0.05 -3.18 13.66 37.02 0.51 -2.67 16 21 N -0.54 -35.70 12.93 -184.04 -2.38 -38.08 16 22 C 0.54 35.86 9.05 178.88 1.62 37.48 16 23 O -0.64 -45.55 15.32 -4.71 -0.07 -45.63 16 24 C -0.15 -7.90 9.39 22.37 0.21 -7.69 16 25 C -0.10 -4.47 8.65 22.37 0.19 -4.27 16 26 H 0.17 -0.07 8.14 -2.39 -0.02 -0.09 16 27 H 0.12 1.38 8.14 -2.39 -0.02 1.36 16 28 H 0.11 2.32 7.93 -2.39 -0.02 2.30 16 29 H 0.32 14.76 9.30 -74.06 -0.69 14.07 16 30 H 0.17 0.83 8.06 -2.91 -0.02 0.80 16 31 H 0.22 -3.37 8.06 -2.91 -0.02 -3.39 16 32 H 0.21 -4.23 8.06 -2.91 -0.02 -4.25 16 33 H 0.21 -2.86 8.06 -2.91 -0.02 -2.89 16 34 H 0.43 4.03 8.82 -92.71 -0.82 3.22 16 35 H 0.19 2.78 8.06 -2.91 -0.02 2.75 16 36 H 0.15 5.11 7.70 -2.91 -0.02 5.09 16 37 H 0.11 6.65 5.52 -2.91 -0.02 6.63 16 38 H 0.12 5.38 6.41 -2.91 -0.02 5.36 16 Total: -1.00 -127.11 343.47 -5.11 -132.22 By element: Atomic # 1 Polarization: 32.71 SS G_CDS: -1.74 Total: 30.97 kcal Atomic # 6 Polarization: 45.13 SS G_CDS: 4.88 Total: 50.01 kcal Atomic # 7 Polarization: -83.06 SS G_CDS: -4.22 Total: -87.28 kcal Atomic # 8 Polarization: -121.90 SS G_CDS: -4.03 Total: -125.93 kcal Total: -127.11 -5.11 -132.22 kcal The number of atoms in the molecule is 38 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. REAL300019775509.mol2 39 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 270.491 kcal (2) G-P(sol) polarization free energy of solvation -127.112 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 143.379 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.107 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -132.219 kcal (6) G-S(sol) free energy of system = (1) + (5) 138.272 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.82 seconds