Wall clock time and date at job start Thu Jan 16 2020 19:37:21 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 1.53004 * 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. 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 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 19:37:21 Heat of formation + Delta-G solvation = 121.158577 kcal Electronic energy + Delta-G solvation = -34280.298966 eV Core-core repulsion = 29398.189084 eV Total energy + Delta-G solvation = -4882.109882 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 = 7.49 seconds Orbital eigenvalues (eV) -41.49056 -40.19396 -39.41822 -38.07183 -36.91984 -35.41537 -34.28480 -33.26779 -32.86026 -32.14517 -31.93524 -31.02522 -30.37997 -28.99177 -26.51458 -26.44500 -25.65723 -23.59786 -23.27088 -22.79852 -21.76527 -20.56854 -19.64996 -18.74928 -18.18673 -17.38989 -16.86299 -16.63163 -16.48410 -15.97387 -15.91459 -15.49236 -15.19082 -15.18281 -14.96334 -14.65210 -14.59456 -14.37833 -14.06334 -13.77375 -13.50660 -13.45141 -13.28597 -13.16992 -12.80815 -12.71149 -12.61563 -12.30012 -12.15129 -11.89907 -11.56546 -11.44407 -11.34396 -10.76304 -10.56281 -10.40004 -10.18911 -9.97888 -9.65644 -9.46578 -9.34585 -9.30428 -9.24392 -8.98550 -8.79046 -8.32648 -7.93274 -6.51230 -5.95428 -2.18571 -0.11079 0.19485 1.16120 2.04957 2.28045 2.33017 2.73454 2.92449 3.20144 3.24076 3.61010 3.65985 3.86040 4.05603 4.12785 4.20282 4.40823 4.56105 4.60924 4.80256 4.88489 4.95667 5.03043 5.11295 5.11915 5.19462 5.21129 5.23473 5.27926 5.40743 5.45852 5.57122 5.57579 5.62329 5.68277 5.76629 5.96402 6.03311 6.18865 6.28948 6.29890 6.41208 6.70182 6.92297 7.28085 7.48350 7.66024 8.06471 8.55365 8.94278 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 -0.141 4.141 2 C 0.138 3.862 3 H 0.085 0.915 4 C 0.073 3.927 5 N -0.611 5.611 6 C 0.609 3.391 7 O -0.500 6.500 8 C -0.034 4.034 9 N -0.499 5.499 10 S 0.432 5.568 11 N -0.580 5.580 12 C 0.379 3.621 13 O -0.623 6.623 14 C 0.100 3.900 15 C 0.081 3.919 16 N -0.596 5.596 17 C 0.564 3.436 18 O -0.511 6.511 19 C -0.095 4.095 20 C -0.077 4.077 21 C -0.103 4.103 22 C -0.060 4.060 23 C 0.250 3.750 24 C -0.075 4.075 25 O -0.591 6.591 26 O -0.469 6.469 27 C 0.091 3.909 28 H 0.086 0.914 29 H 0.053 0.947 30 H 0.065 0.935 31 H 0.150 0.850 32 H 0.062 0.938 33 H 0.108 0.892 34 H 0.071 0.929 35 H 0.084 0.916 36 H 0.100 0.900 37 H 0.158 0.842 38 H 0.167 0.833 39 H 0.171 0.829 40 H 0.347 0.653 41 H 0.070 0.930 42 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.070 2.381 15.734 17.032 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 -0.199 4.199 2 C 0.035 3.965 3 H 0.103 0.897 4 C -0.053 4.053 5 N -0.347 5.347 6 C 0.393 3.607 7 O -0.371 6.371 8 C -0.223 4.223 9 N -0.345 5.345 10 S 0.471 5.529 11 N -0.457 5.457 12 C 0.162 3.838 13 O -0.531 6.531 14 C -0.024 4.024 15 C -0.042 4.042 16 N -0.329 5.329 17 C 0.351 3.649 18 O -0.387 6.387 19 C -0.099 4.099 20 C -0.095 4.095 21 C -0.121 4.121 22 C -0.061 4.061 23 C 0.233 3.767 24 C -0.094 4.094 25 O -0.421 6.421 26 O -0.407 6.407 27 C 0.009 3.991 28 H 0.105 0.895 29 H 0.072 0.928 30 H 0.084 0.916 31 H 0.167 0.833 32 H 0.080 0.920 33 H 0.126 0.874 34 H 0.090 0.910 35 H 0.102 0.898 36 H 0.118 0.882 37 H 0.175 0.825 38 H 0.185 0.815 39 H 0.188 0.812 40 H 0.182 0.818 41 H 0.087 0.913 42 H 0.086 0.914 Dipole moment (debyes) X Y Z Total from point charges -6.986 3.448 14.538 16.493 hybrid contribution 0.794 -1.911 1.378 2.486 sum -6.192 1.537 15.916 17.147 Atomic orbital electron populations 1.22303 0.91566 1.03186 1.02822 1.21706 0.96306 0.95707 0.82752 0.89678 1.23043 0.79591 1.01630 1.01025 1.47816 1.07217 1.58396 1.21269 1.17103 0.85118 0.78430 0.80091 1.90805 1.15704 1.56060 1.74535 1.22931 0.93498 1.05724 1.00178 1.72106 1.20135 1.14138 1.28081 1.81725 1.27360 1.45761 0.98036 1.77551 1.09088 1.31055 1.28041 1.20835 0.91645 0.86494 0.84813 1.93963 1.16287 1.56707 1.86148 1.21899 1.01912 0.95288 0.83269 1.22602 0.80008 1.02056 0.99525 1.48094 1.07023 1.56673 1.21108 1.17916 0.86199 0.78514 0.82280 1.90903 1.14834 1.54799 1.78205 1.19885 0.97507 0.94750 0.97724 1.21742 0.93579 1.00107 0.94060 1.21029 1.01194 0.93889 0.95980 1.23674 0.90865 0.94734 0.96830 1.30559 0.88825 0.67036 0.90248 1.21460 1.01478 0.93480 0.92980 1.93519 1.54157 1.48468 1.45925 1.94987 1.49441 1.42881 1.53382 1.20598 0.96187 0.91076 0.91232 0.89533 0.92777 0.91624 0.83344 0.91975 0.87352 0.91036 0.89828 0.88187 0.82469 0.81546 0.81176 0.81765 0.91257 0.91399 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 84. 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 -0.14 -1.60 7.62 37.16 0.28 -1.31 16 2 C 0.14 1.59 3.63 -67.72 -0.25 1.35 16 3 H 0.09 1.01 8.14 -51.93 -0.42 0.58 16 4 C 0.07 1.01 5.64 -3.83 -0.02 0.99 16 5 N -0.61 -9.64 2.95 -173.99 -0.51 -10.16 16 6 C 0.61 12.95 7.61 -12.48 -0.10 12.86 16 7 O -0.50 -12.31 15.40 -10.57 -0.16 -12.48 16 8 C -0.03 -0.77 6.33 -83.92 -0.53 -1.31 16 9 N -0.50 -9.48 7.80 24.03 0.19 -9.29 16 10 S 0.43 8.03 24.20 -107.50 -2.60 5.43 16 11 N -0.58 -14.64 12.18 28.50 0.35 -14.29 16 12 C 0.38 10.50 8.16 -17.49 -0.14 10.35 16 13 O -0.62 -20.51 17.86 -34.97 -0.62 -21.13 16 14 C 0.10 1.19 6.58 -3.59 -0.02 1.16 16 15 C 0.08 0.68 5.16 -3.59 -0.02 0.66 16 16 N -0.60 -5.93 2.95 -166.30 -0.49 -6.42 16 17 C 0.56 5.80 7.20 -12.32 -0.09 5.71 16 18 O -0.51 -6.60 12.37 5.32 0.07 -6.53 16 19 C -0.10 -0.78 5.05 -104.97 -0.53 -1.31 16 20 C -0.08 -0.41 7.40 -39.09 -0.29 -0.70 16 21 C -0.10 -0.49 10.02 -39.68 -0.40 -0.89 16 22 C -0.06 -0.49 6.31 -104.21 -0.66 -1.15 16 23 C 0.25 2.74 10.26 -38.85 -0.40 2.34 16 24 C -0.08 -0.72 9.71 -38.92 -0.38 -1.10 16 25 O -0.59 -10.15 18.54 -56.57 -1.05 -11.20 16 26 O -0.47 -7.50 15.05 -56.57 -0.85 -8.36 16 27 C 0.09 0.92 7.74 35.94 0.28 1.20 16 28 H 0.09 1.04 6.07 -51.95 -0.32 0.72 16 29 H 0.05 0.56 8.14 -51.93 -0.42 0.14 16 30 H 0.06 0.80 7.25 -51.93 -0.38 0.43 16 31 H 0.15 2.32 3.95 -69.82 -0.28 2.05 16 32 H 0.06 0.84 8.06 -51.93 -0.42 0.42 16 33 H 0.11 1.36 7.02 -51.93 -0.36 1.00 16 34 H 0.07 0.79 8.14 -51.93 -0.42 0.36 16 35 H 0.08 0.64 8.14 -51.93 -0.42 0.22 16 36 H 0.10 0.57 4.77 -51.92 -0.25 0.33 16 37 H 0.16 0.52 6.79 -52.49 -0.36 0.16 16 38 H 0.17 0.25 8.06 -52.49 -0.42 -0.17 16 39 H 0.17 1.68 8.06 -52.49 -0.42 1.26 16 40 H 0.35 4.87 9.30 45.56 0.42 5.30 16 41 H 0.07 0.59 8.14 -51.93 -0.42 0.16 16 42 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 LS Contribution 361.92 15.07 5.45 5.45 Total: -1.00 -38.21 361.92 -8.81 -47.02 By element: Atomic # 1 Polarization: 18.41 SS G_CDS: -5.31 Total: 13.10 kcal Atomic # 6 Polarization: 32.12 SS G_CDS: -3.26 Total: 28.86 kcal Atomic # 7 Polarization: -39.70 SS G_CDS: -0.47 Total: -40.17 kcal Atomic # 8 Polarization: -57.07 SS G_CDS: -2.62 Total: -59.69 kcal Atomic # 16 Polarization: 8.03 SS G_CDS: -2.60 Total: 5.43 kcal Total LS contribution 5.45 Total: 5.45 kcal Total: -38.21 -8.81 -47.02 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 168.176 kcal (2) G-P(sol) polarization free energy of solvation -38.207 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 129.969 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.811 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.018 kcal (6) G-S(sol) free energy of system = (1) + (5) 121.159 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.49 seconds