Wall clock time and date at job start Thu Jan 16 2020 19:36:55 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 C 2 2 C 1.53004 * 1 3 3 H 1.08997 * 109.74676 * 2 1 4 4 C 1.52933 * 109.52292 * 239.81807 * 2 1 3 5 5 N 1.46957 * 108.69086 * 190.95435 * 4 2 1 6 6 C 1.34783 * 120.59528 * 235.12011 * 5 4 2 7 7 O 1.21588 * 120.00111 * 185.07035 * 6 5 4 8 8 C 1.47507 * 119.99566 * 5.07008 * 6 5 4 9 9 N 1.31172 * 122.58591 * 21.22123 * 8 6 5 10 10 S 1.56189 * 108.94151 * 180.02562 * 9 8 6 11 11 N 1.69345 * 97.39871 * 0.02562 * 10 9 8 12 12 C 1.30925 * 106.29595 * 359.72640 * 11 10 9 13 13 O 1.35797 * 123.73687 * 180.22025 * 12 11 10 14 14 C 1.46967 * 118.81486 * 55.09773 * 5 4 2 15 15 C 1.53375 * 108.63069 * 304.77371 * 14 5 4 16 16 N 1.46954 * 109.61040 * 120.43504 * 2 1 3 17 17 C 1.34781 * 120.59697 * 354.99136 * 16 2 1 18 18 O 1.21549 * 119.99493 * 5.72583 * 17 16 2 19 19 C 1.47860 * 120.00273 * 185.73269 * 17 16 2 20 20 C 1.39725 * 120.12465 * 42.44113 * 19 17 16 21 21 C 1.38063 * 120.22735 * 179.97438 * 20 19 17 22 22 C 1.38149 * 120.26978 * 0.02562 * 21 20 19 23 23 C 1.39599 * 119.89496 * 0.02562 * 22 21 20 24 24 C 1.38846 * 120.25638 * 359.97438 * 23 22 21 25 Xx 1.57052 * 106.89856 * 179.97438 * 23 22 21 26 25 O 1.42004 * 126.47512 * 179.97438 * 25 23 22 27 26 O 1.42090 * 107.04944 * 359.97438 * 25 23 22 28 27 C 1.42641 * 108.81699 * 359.97438 * 27 25 23 29 28 H 1.09002 * 109.46983 * 293.48292 * 1 2 3 30 29 H 1.09000 * 109.47158 * 53.48356 * 1 2 3 31 30 H 1.09002 * 109.47271 * 173.48231 * 1 2 3 32 31 H 1.09000 * 109.68861 * 71.12407 * 4 2 1 33 32 H 1.09006 * 109.47413 * 310.65370 * 4 2 1 34 33 H 1.09004 * 109.61206 * 185.03422 * 14 5 4 35 34 H 1.08991 * 109.75084 * 64.59936 * 14 5 4 36 35 H 1.08993 * 109.61247 * 289.67545 * 15 14 5 37 36 H 1.09009 * 109.60728 * 169.16576 * 15 14 5 38 37 H 1.07992 * 119.88699 * 359.70609 * 20 19 17 39 38 H 1.08000 * 119.86654 * 180.02562 * 21 20 19 40 39 H 1.07996 * 120.20032 * 180.02562 * 24 23 22 41 40 H 0.96698 * 113.99875 * 179.97438 * 26 25 23 42 41 H 1.08991 * 109.50371 * 240.00883 * 28 27 25 43 42 H 1.09002 * 109.49567 * 119.99114 * 28 27 25 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 1 1.8983 1.0259 0.0000 4 6 2.0411 -0.7247 -1.2460 5 7 3.4866 -0.9469 -1.1019 6 6 4.3451 -0.5104 -2.0448 7 8 5.5279 -0.7797 -1.9616 8 6 3.8497 0.2940 -3.1776 9 7 2.7163 0.9529 -3.1340 10 16 2.5050 1.6889 -4.4953 11 7 3.9313 1.1708 -5.2470 12 6 4.5525 0.4162 -4.3759 13 8 5.7467 -0.1847 -4.6145 14 6 3.9795 -1.6531 0.0890 15 6 3.4689 -0.9234 1.3377 16 7 2.0233 -0.7012 1.1935 17 6 1.1648 -1.1377 2.1365 18 8 -0.0338 -1.0462 1.9562 19 6 1.6810 -1.7277 3.3901 20 6 2.7659 -1.1409 4.0467 21 6 3.2493 -1.6897 5.2177 22 6 2.6647 -2.8232 5.7488 23 6 1.5811 -3.4168 5.0991 24 6 1.0879 -2.8722 3.9210 25 8 0.1056 -5.5688 5.6705 26 8 2.0466 -4.7223 7.0671 27 6 2.9646 -3.6339 6.9816 28 1 -0.3633 0.4095 0.9426 29 1 -0.3633 0.6115 -0.8259 30 1 -0.3634 -1.0210 -0.1167 31 1 1.8509 -0.1150 -2.1293 32 1 1.5315 -1.6833 -1.3435 33 1 5.0695 -1.6565 0.0874 34 1 3.6105 -2.6786 0.0881 35 1 3.9784 0.0352 1.4353 36 1 3.6590 -1.5332 2.2211 37 1 3.2306 -0.2575 3.6345 38 1 4.0879 -1.2311 5.7205 39 1 0.2493 -3.3320 3.4193 40 1 0.0080 -6.2777 6.3209 41 1 3.9824 -4.0198 6.9256 42 1 2.8637 -3.0027 7.8645 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300033292344.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:36:55 Heat of formation + Delta-G solvation = 68.437214 kcal Electronic energy + Delta-G solvation = -34282.585136 eV Core-core repulsion = 29398.189084 eV Total energy + Delta-G solvation = -4884.396051 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 25.32 seconds Orbital eigenvalues (eV) -42.44207 -41.52348 -40.50953 -39.52182 -38.16184 -36.80359 -35.58719 -34.56813 -34.28866 -32.90615 -32.36314 -31.95629 -31.65534 -30.05862 -27.77143 -27.51060 -26.93898 -24.60314 -24.32843 -23.68927 -22.76468 -21.89426 -20.81165 -20.11053 -19.71999 -18.34455 -18.01179 -17.71149 -17.56181 -17.18524 -16.91735 -16.50978 -16.36242 -16.05002 -15.97322 -15.82004 -15.49395 -15.38228 -15.07985 -14.91478 -14.55711 -14.45742 -14.34370 -14.16054 -13.94679 -13.84268 -13.65477 -13.50514 -13.14849 -13.03392 -12.75440 -12.55591 -12.47957 -12.25397 -11.97476 -11.47238 -11.07273 -11.02969 -10.83547 -10.74990 -10.59706 -10.39386 -10.34635 -10.01336 -9.89746 -9.46031 -9.39617 -8.57266 -6.66607 -2.94821 -0.94732 -0.61533 -0.46508 0.73574 1.19585 1.29040 1.43132 1.53450 1.88604 2.02026 2.43196 2.60774 2.67250 2.97433 3.23481 3.33611 3.49711 3.66636 3.71985 3.78943 3.92766 4.02203 4.12559 4.16135 4.17588 4.18290 4.23819 4.28356 4.35102 4.41897 4.53414 4.59714 4.61952 4.64575 4.77735 4.84888 4.91135 4.99396 5.01606 5.07360 5.19919 5.43568 5.57865 6.00971 6.13912 6.34788 6.79677 7.07209 7.12013 7.21381 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.017687 B = 0.002341 C = 0.002192 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1582.727817 B =11957.875606 C =12773.291932 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.133 4.133 2 C 0.148 3.852 3 H 0.095 0.905 4 C 0.072 3.928 5 N -0.599 5.599 6 C 0.608 3.392 7 O -0.549 6.549 8 C -0.080 4.080 9 N -0.458 5.458 10 S 0.500 5.500 11 N -0.639 5.639 12 C 0.356 3.644 13 O -0.735 6.735 14 C 0.087 3.913 15 C 0.088 3.912 16 N -0.591 5.591 17 C 0.560 3.440 18 O -0.541 6.541 19 C -0.071 4.071 20 C -0.061 4.061 21 C -0.008 4.008 22 C -0.084 4.084 23 C 0.278 3.722 24 C -0.091 4.091 25 O -1.015 7.015 26 O -0.411 6.411 27 C 0.076 3.924 28 H 0.085 0.915 29 H 0.060 0.940 30 H 0.049 0.951 31 H 0.132 0.868 32 H 0.063 0.937 33 H 0.104 0.896 34 H 0.078 0.922 35 H 0.110 0.890 36 H 0.141 0.859 37 H 0.209 0.791 38 H 0.255 0.745 39 H 0.146 0.854 40 H 0.276 0.724 41 H 0.246 0.754 42 H 0.245 0.755 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.141 8.296 25.728 27.032 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 -0.190 4.190 2 C 0.044 3.956 3 H 0.113 0.887 4 C -0.053 4.053 5 N -0.333 5.333 6 C 0.392 3.608 7 O -0.425 6.425 8 C -0.269 4.269 9 N -0.307 5.307 10 S 0.542 5.458 11 N -0.512 5.512 12 C 0.140 3.860 13 O -0.648 6.648 14 C -0.035 4.035 15 C -0.034 4.034 16 N -0.324 5.324 17 C 0.348 3.652 18 O -0.419 6.419 19 C -0.074 4.074 20 C -0.078 4.078 21 C -0.024 4.024 22 C -0.085 4.085 23 C 0.267 3.733 24 C -0.110 4.110 25 O -0.832 6.832 26 O -0.353 6.353 27 C -0.005 4.005 28 H 0.103 0.897 29 H 0.079 0.921 30 H 0.068 0.932 31 H 0.149 0.851 32 H 0.081 0.919 33 H 0.122 0.878 34 H 0.096 0.904 35 H 0.128 0.872 36 H 0.159 0.841 37 H 0.226 0.774 38 H 0.271 0.729 39 H 0.163 0.837 40 H 0.104 0.896 41 H 0.259 0.741 42 H 0.258 0.742 Dipole moment (debyes) X Y Z Total from point charges -1.234 9.421 24.285 26.078 hybrid contribution -0.047 -3.016 0.275 3.029 sum -1.280 6.405 24.560 25.414 Atomic orbital electron populations 1.22193 0.91529 1.02313 1.03010 1.21528 0.96098 0.95766 0.82175 0.88695 1.23045 0.78637 1.01762 1.01880 1.47808 1.07158 1.57173 1.21165 1.17026 0.85009 0.78334 0.80436 1.90748 1.17709 1.58334 1.75693 1.22505 0.94632 1.09521 1.00196 1.72096 1.18254 1.12616 1.27765 1.81185 1.23448 1.44265 0.96861 1.77098 1.12143 1.31342 1.30649 1.21139 0.91230 0.86787 0.86816 1.93851 1.20701 1.62338 1.87901 1.22270 1.02038 0.95951 0.83236 1.22826 0.78355 1.03654 0.98535 1.48099 1.07936 1.56047 1.20280 1.18188 0.85836 0.78148 0.83027 1.90938 1.16507 1.55694 1.78790 1.19869 0.97909 0.92778 0.96857 1.22532 0.90915 1.00527 0.93863 1.21742 0.99455 0.88010 0.93202 1.23105 0.90045 0.95442 0.99907 1.29273 0.91394 0.61512 0.91168 1.21450 1.01660 0.94494 0.93408 1.93457 1.83186 1.50456 1.56084 1.95409 1.36630 1.27812 1.75468 1.23177 0.96201 0.88848 0.92309 0.89675 0.92089 0.93239 0.85120 0.91889 0.87773 0.90422 0.87154 0.84142 0.77396 0.72936 0.83684 0.89647 0.74123 0.74243 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 284. 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 -0.13 -2.76 7.62 71.98 0.55 -2.21 16 2 C 0.15 2.94 3.63 44.88 0.16 3.10 16 3 H 0.10 1.82 8.14 -2.39 -0.02 1.80 16 4 C 0.07 1.93 5.64 86.27 0.49 2.42 16 5 N -0.60 -18.38 2.95 -822.64 -2.43 -20.81 16 6 C 0.61 26.97 7.61 86.69 0.66 27.63 16 7 O -0.55 -28.64 15.40 11.17 0.17 -28.47 16 8 C -0.08 -3.91 6.33 41.98 0.27 -3.65 16 9 N -0.46 -17.86 7.80 -77.90 -0.61 -18.47 16 10 S 0.50 19.18 24.20 -56.49 -1.37 17.82 16 11 N -0.64 -34.88 12.18 -177.21 -2.16 -37.04 16 12 C 0.36 21.59 8.16 85.12 0.69 22.28 16 13 O -0.74 -53.86 17.86 -76.11 -1.36 -55.22 16 14 C 0.09 1.76 6.58 86.42 0.57 2.33 16 15 C 0.09 0.78 5.16 86.42 0.45 1.23 16 16 N -0.59 -8.46 2.95 -798.33 -2.36 -10.82 16 17 C 0.56 8.67 7.20 86.79 0.62 9.30 16 18 O -0.54 -12.81 12.37 -3.87 -0.05 -12.85 16 19 C -0.07 -0.59 5.05 -20.09 -0.10 -0.70 16 20 C -0.06 0.26 7.40 22.59 0.17 0.42 16 21 C -0.01 0.08 10.02 22.21 0.22 0.30 16 22 C -0.08 -0.02 6.31 -19.60 -0.12 -0.15 16 23 C 0.28 4.81 10.26 22.74 0.23 5.04 16 24 C -0.09 -1.52 9.71 22.70 0.22 -1.30 16 25 O -1.02 -56.92 18.54 -128.57 -2.38 -59.30 16 26 O -0.41 -10.02 15.05 -128.57 -1.93 -11.95 16 27 C 0.08 -0.03 7.74 71.19 0.55 0.52 16 28 H 0.08 1.84 6.07 -2.73 -0.02 1.82 16 29 H 0.06 1.17 8.14 -2.39 -0.02 1.15 16 30 H 0.05 1.19 7.25 -2.39 -0.02 1.17 16 31 H 0.13 4.07 3.95 -37.71 -0.15 3.92 16 32 H 0.06 1.68 8.06 -2.38 -0.02 1.66 16 33 H 0.10 2.29 7.02 -2.38 -0.02 2.27 16 34 H 0.08 1.47 8.14 -2.39 -0.02 1.45 16 35 H 0.11 0.61 8.14 -2.39 -0.02 0.59 16 36 H 0.14 -0.01 4.77 -2.38 -0.01 -0.02 16 37 H 0.21 -2.18 6.79 -2.91 -0.02 -2.20 16 38 H 0.25 -5.79 8.06 -2.91 -0.02 -5.81 16 39 H 0.15 3.50 8.06 -2.91 -0.02 3.48 16 40 H 0.28 15.08 9.30 -74.06 -0.69 14.39 16 41 H 0.25 -2.61 8.14 -2.39 -0.02 -2.63 16 42 H 0.24 -2.63 8.14 -2.39 -0.02 -2.65 16 Total: -1.00 -140.20 361.92 -9.94 -150.15 By element: Atomic # 1 Polarization: 21.52 SS G_CDS: -1.10 Total: 20.41 kcal Atomic # 6 Polarization: 60.93 SS G_CDS: 5.63 Total: 66.56 kcal Atomic # 7 Polarization: -79.59 SS G_CDS: -7.55 Total: -87.14 kcal Atomic # 8 Polarization: -162.25 SS G_CDS: -5.55 Total: -167.80 kcal Atomic # 16 Polarization: 19.18 SS G_CDS: -1.37 Total: 17.82 kcal Total: -140.20 -9.94 -150.15 kcal The number of atoms in the molecule is 42 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. REAL300033292344.mol2 43 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 218.586 kcal (2) G-P(sol) polarization free energy of solvation -140.204 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 78.381 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.944 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -150.148 kcal (6) G-S(sol) free energy of system = (1) + (5) 68.437 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.32 seconds