Wall clock time and date at job start Mon Jan 13 2020 20:07:59 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 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.53002 * 109.47623 * 84.99672 * 3 2 1 5 5 C 1.52995 * 109.47532 * 179.97438 * 4 3 2 6 6 C 1.50698 * 109.47226 * 180.02562 * 5 4 3 7 7 O 1.21921 * 119.99809 * 359.97438 * 6 5 4 8 8 O 1.21926 * 119.99968 * 180.02562 * 6 5 4 9 9 S 1.65599 * 120.00145 * 179.97438 * 2 1 3 10 10 O 1.42101 * 106.40069 * 203.54073 * 9 2 1 11 11 O 1.42101 * 106.40241 * 336.46277 * 9 2 1 12 12 C 1.76196 * 107.21563 * 90.00239 * 9 2 1 13 13 C 1.38236 * 120.00306 * 270.27260 * 12 9 2 14 14 C 1.38235 * 120.00340 * 180.02562 * 13 12 9 15 15 C 1.38233 * 119.99928 * 359.97438 * 14 13 12 16 Xx 1.81002 * 119.99933 * 179.97438 * 15 14 13 17 16 F 8.58396 * 103.50529 * 245.41763 * 2 1 3 18 17 F 1.60992 * 89.99793 * 134.99829 * 16 15 14 19 18 F 1.61007 * 89.99914 * 315.00012 * 16 15 14 20 19 F 1.61000 * 90.00024 * 225.00209 * 16 15 14 21 20 F 1.61007 * 90.00023 * 44.99777 * 16 15 14 22 21 C 1.38226 * 119.99931 * 359.95662 * 15 14 13 23 22 C 1.38234 * 120.00193 * 90.00169 * 12 9 2 24 23 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 25 24 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 26 25 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 27 26 H 1.08995 * 109.47319 * 204.99907 * 3 2 1 28 27 H 1.09007 * 109.47165 * 324.99657 * 3 2 1 29 28 H 1.09004 * 109.46736 * 300.00451 * 4 3 2 30 29 H 1.09007 * 109.46862 * 59.99799 * 4 3 2 31 30 H 1.08997 * 109.46871 * 300.00102 * 5 4 3 32 31 H 1.09000 * 109.46839 * 59.99856 * 5 4 3 33 32 H 1.08012 * 119.99652 * 359.97438 * 13 12 9 34 33 H 1.07999 * 119.99649 * 179.97438 * 14 13 12 35 34 H 1.08005 * 120.00272 * 180.02562 * 22 15 14 36 35 H 1.07998 * 120.00042 * 0.20509 * 23 12 9 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.3436 1.7734 1.4370 5 6 3.1091 3.0981 1.4370 6 6 3.2535 3.5948 2.8524 7 8 2.7869 2.9493 3.7755 8 8 3.8361 4.6427 3.0743 9 16 2.2931 -1.4341 0.0006 10 8 3.5760 -1.1564 0.5450 11 8 1.4114 -2.4063 0.5455 12 6 2.5539 -1.8864 -1.6822 13 6 1.6168 -2.6578 -2.3438 14 6 1.8217 -3.0131 -3.6639 15 6 2.9634 -2.5966 -4.3226 16 9 3.4697 -3.4722 -7.5901 17 9 3.6808 -1.5535 -6.3878 18 9 2.7831 -4.5715 -5.7139 19 9 4.7596 -3.4412 -5.7114 20 9 1.7043 -2.6839 -6.3903 21 6 3.8998 -1.8242 -3.6614 22 6 3.6930 -1.4653 -2.3425 23 1 -0.3633 -0.0001 -1.0277 24 1 -0.3633 -0.8900 0.5139 25 1 -0.3634 0.8900 0.5138 26 1 3.1857 1.1178 -0.4343 27 1 1.6501 2.0043 -0.5895 28 1 1.3552 1.9244 1.8712 29 1 2.8910 1.0378 2.0265 30 1 4.0973 2.9466 1.0029 31 1 2.5621 3.8338 0.8474 32 1 0.7249 -2.9835 -1.8291 33 1 1.0897 -3.6161 -4.1806 34 1 4.7917 -1.4984 -4.1761 35 1 4.4246 -0.8618 -1.8260 RHF calculation, no. of doubly occupied orbitals= 64 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300007569212.mol2 36 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 20:07:59 Heat of formation + Delta-G solvation = 202.113323 kcal Electronic energy + Delta-G solvation = -31339.630473 eV Core-core repulsion = 25668.185963 eV Total energy + Delta-G solvation = -5671.444510 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 26.15 seconds Orbital eigenvalues (eV) -43.39987 -43.24522 -43.19059 -43.08514 -42.81480 -40.74719 -37.84677 -37.49140 -36.59045 -36.30714 -32.75910 -32.51670 -32.39648 -31.87226 -27.54922 -25.09038 -24.36133 -23.98453 -21.47191 -20.00853 -18.60271 -18.00496 -17.52321 -17.10968 -16.23163 -16.12169 -15.91090 -15.12848 -14.98226 -14.81879 -14.58505 -14.43860 -14.15297 -13.77404 -13.64788 -13.59753 -13.52463 -13.30088 -13.28934 -13.17149 -13.12654 -13.08351 -12.94169 -12.89847 -12.82367 -12.75353 -12.60728 -12.50115 -12.31915 -12.03237 -11.89827 -11.71836 -11.46166 -11.15146 -11.09425 -10.77509 -10.65692 -10.60146 -10.37164 -9.95731 -9.37763 -7.59706 -7.49040 -7.02845 -4.32189 -3.81061 -2.92329 -0.92578 -0.33414 -0.23692 1.76810 2.46203 2.91923 3.12608 3.18668 3.27989 3.69474 4.05871 4.16079 4.19331 4.43923 4.47949 4.51742 4.76034 5.03033 5.09838 5.12401 5.38132 5.47462 5.56852 5.62330 5.69071 5.95798 6.35690 6.42449 6.50345 6.98514 7.06153 7.11356 10.60020 10.97000 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.018478 B = 0.002812 C = 0.002649 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1514.947274 B = 9953.695480 C =10568.062768 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.078 3.922 2 N -0.988 5.988 3 C 0.116 3.884 4 C -0.114 4.114 5 C -0.182 4.182 6 C 0.489 3.511 7 O -0.697 6.697 8 O -0.706 6.706 9 S 2.686 3.314 10 O -0.923 6.923 11 O -0.938 6.938 12 C -0.674 4.674 13 C 0.036 3.964 14 C -0.129 4.129 15 C 0.412 3.588 16 F -0.128 7.128 17 F -0.164 7.164 18 F -0.166 7.166 19 F -0.162 7.162 20 F -0.171 7.171 21 C -0.128 4.128 22 C 0.039 3.961 23 H 0.056 0.944 24 H 0.085 0.915 25 H 0.088 0.912 26 H 0.079 0.921 27 H 0.082 0.918 28 H 0.067 0.933 29 H 0.070 0.930 30 H 0.060 0.940 31 H 0.058 0.942 32 H 0.193 0.807 33 H 0.190 0.810 34 H 0.190 0.810 35 H 0.195 0.805 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.420 -16.114 -16.925 24.235 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 -0.067 4.067 2 N -0.828 5.828 3 C -0.008 4.008 4 C -0.153 4.153 5 C -0.223 4.223 6 C 0.325 3.675 7 O -0.614 6.614 8 O -0.623 6.623 9 S 2.769 3.231 10 O -0.913 6.913 11 O -0.928 6.928 12 C -0.754 4.754 13 C 0.018 3.982 14 C -0.147 4.147 15 C 0.405 3.595 16 F -0.128 7.128 17 F -0.162 7.162 18 F -0.164 7.164 19 F -0.160 7.160 20 F -0.169 7.169 21 C -0.146 4.146 22 C 0.020 3.980 23 H 0.075 0.925 24 H 0.103 0.897 25 H 0.107 0.893 26 H 0.097 0.903 27 H 0.101 0.899 28 H 0.086 0.914 29 H 0.089 0.911 30 H 0.079 0.921 31 H 0.077 0.923 32 H 0.210 0.790 33 H 0.207 0.793 34 H 0.207 0.793 35 H 0.212 0.788 Dipole moment (debyes) X Y Z Total from point charges -6.131 -16.455 -15.871 23.670 hybrid contribution 0.176 -0.406 -2.754 2.789 sum -5.955 -16.861 -18.625 25.819 Atomic orbital electron populations 1.21732 0.77583 1.05388 1.02039 1.57381 1.15764 1.21294 1.88371 1.21773 0.95402 0.83313 1.00323 1.21667 1.02040 0.98429 0.93164 1.22550 0.99128 0.95676 1.04932 1.18261 0.78917 0.83730 0.86597 1.90609 1.59221 1.64389 1.47155 1.90626 1.53702 1.30668 1.87346 1.02825 0.74187 0.73123 0.72940 1.93690 1.39791 1.84036 1.73779 1.93613 1.65806 1.59001 1.74385 1.32363 1.02505 1.10203 1.30296 1.21280 0.98603 0.90742 0.87577 1.21965 0.97016 1.03196 0.92513 1.27187 0.95568 0.96715 0.40044 1.99999 1.40131 1.74945 1.97712 1.99921 1.67105 1.53306 1.95874 1.99922 1.58535 1.62748 1.95228 1.99921 1.32356 1.92568 1.91175 1.99922 1.23001 1.96569 1.97389 1.21988 1.02111 0.97963 0.92491 1.21354 0.95465 0.93579 0.87560 0.92534 0.89677 0.89305 0.90260 0.89923 0.91410 0.91096 0.92148 0.92336 0.79007 0.79296 0.79282 0.78766 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 608. 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 0.08 0.53 10.68 59.85 0.64 1.17 16 2 N -0.99 -9.08 3.18 -121.75 -0.39 -9.47 16 3 C 0.12 1.34 5.32 -4.04 -0.02 1.31 16 4 C -0.11 -2.12 4.82 -26.73 -0.13 -2.25 16 5 C -0.18 -4.18 5.78 -27.89 -0.16 -4.34 16 6 C 0.49 15.75 8.05 36.00 0.29 16.04 16 7 O -0.70 -24.26 16.88 -20.23 -0.34 -24.60 16 8 O -0.71 -25.38 18.00 -20.23 -0.36 -25.74 16 9 S 2.69 24.32 5.65 -107.50 -0.61 23.71 16 10 O -0.92 -11.63 16.25 -57.17 -0.93 -12.55 16 11 O -0.94 -9.86 15.89 -57.17 -0.91 -10.77 16 12 C -0.67 -3.55 5.97 -39.58 -0.24 -3.79 16 13 C 0.04 0.13 9.52 -39.58 -0.38 -0.25 16 14 C -0.13 -0.60 8.62 -39.58 -0.34 -0.94 16 15 C 0.41 3.05 4.82 -39.59 -0.19 2.86 16 16 F -0.13 -2.17 16.67 2.25 0.04 -2.14 16 17 F -0.16 -2.21 15.30 2.25 0.03 -2.18 16 18 F -0.17 -2.21 15.32 2.25 0.03 -2.17 16 19 F -0.16 -2.19 15.32 2.25 0.03 -2.15 16 20 F -0.17 -2.26 15.31 2.25 0.03 -2.23 16 21 C -0.13 -0.67 8.62 -39.58 -0.34 -1.01 16 22 C 0.04 0.17 9.52 -39.58 -0.38 -0.21 16 23 H 0.06 0.21 8.14 -51.93 -0.42 -0.21 16 24 H 0.08 0.54 7.02 -51.93 -0.36 0.18 16 25 H 0.09 0.66 8.07 -51.93 -0.42 0.24 16 26 H 0.08 0.76 7.61 -51.93 -0.40 0.36 16 27 H 0.08 0.78 8.11 -51.93 -0.42 0.36 16 28 H 0.07 1.31 8.10 -51.93 -0.42 0.89 16 29 H 0.07 1.48 8.10 -51.93 -0.42 1.06 16 30 H 0.06 1.28 8.14 -51.93 -0.42 0.85 16 31 H 0.06 1.21 8.14 -51.93 -0.42 0.79 16 32 H 0.19 0.16 7.62 -52.48 -0.40 -0.24 16 33 H 0.19 0.62 7.40 -52.49 -0.39 0.23 16 34 H 0.19 0.78 7.40 -52.48 -0.39 0.40 16 35 H 0.20 0.52 7.62 -52.49 -0.40 0.12 16 LS Contribution 336.98 15.07 5.08 5.08 Total: -1.00 -46.79 336.98 -4.82 -51.61 By element: Atomic # 1 Polarization: 10.30 SS G_CDS: -5.29 Total: 5.02 kcal Atomic # 6 Polarization: 9.83 SS G_CDS: -1.25 Total: 8.59 kcal Atomic # 7 Polarization: -9.08 SS G_CDS: -0.39 Total: -9.47 kcal Atomic # 8 Polarization: -71.12 SS G_CDS: -2.54 Total: -73.67 kcal Atomic # 9 Polarization: -11.04 SS G_CDS: 0.18 Total: -10.87 kcal Atomic # 16 Polarization: 24.32 SS G_CDS: -0.61 Total: 23.71 kcal Total LS contribution 5.08 Total: 5.08 kcal Total: -46.79 -4.82 -51.61 kcal The number of atoms in the molecule is 35 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. REAL300007569212.mol2 36 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 253.723 kcal (2) G-P(sol) polarization free energy of solvation -46.793 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 206.929 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.816 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.609 kcal (6) G-S(sol) free energy of system = (1) + (5) 202.113 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.15 seconds