Wall clock time and date at job start Thu Jan 16 2020 22:12:26 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 1.53000 * 1 3 3 C 1.53006 * 109.46986 * 2 1 4 4 C 1.53000 * 109.47261 * 120.00264 * 2 1 3 5 5 C 1.53002 * 109.47051 * 299.99870 * 4 2 1 6 6 C 1.50700 * 109.47138 * 180.02562 * 5 4 2 7 7 O 1.21922 * 119.99861 * 359.97438 * 6 5 4 8 8 O 1.21921 * 120.00020 * 180.02562 * 6 5 4 9 9 N 1.46502 * 109.47141 * 240.00530 * 2 1 3 10 10 S 1.65595 * 120.00094 * 51.19210 * 9 2 1 11 11 O 1.42098 * 106.40581 * 45.32996 * 10 9 2 12 12 O 1.42107 * 106.40040 * 178.24738 * 10 9 2 13 13 C 1.76198 * 107.22004 * 291.78607 * 10 9 2 14 14 C 1.38238 * 120.00298 * 280.18824 * 13 10 9 15 15 C 1.38228 * 120.00255 * 179.97438 * 14 13 10 16 16 C 1.38236 * 119.99943 * 359.97438 * 15 14 13 17 Xx 1.81005 * 120.00199 * 179.97438 * 16 15 14 18 17 F 8.63463 * 26.63017 * 230.87507 * 2 1 3 19 18 F 1.60993 * 90.00120 * 134.99741 * 17 16 15 20 19 F 1.60999 * 89.99606 * 314.99855 * 17 16 15 21 20 F 1.61000 * 89.99760 * 225.00097 * 17 16 15 22 21 F 1.60995 * 89.99979 * 44.99708 * 17 16 15 23 22 C 1.38239 * 120.00069 * 359.95582 * 16 15 14 24 23 C 1.38228 * 119.99775 * 359.85852 * 23 16 15 25 24 H 1.08998 * 109.47316 * 50.13077 * 1 2 3 26 25 H 1.09002 * 109.46792 * 170.13423 * 1 2 3 27 26 H 1.08994 * 109.46778 * 290.13303 * 1 2 3 28 27 H 1.09000 * 109.46814 * 69.92430 * 3 2 1 29 28 H 1.08999 * 109.46966 * 189.92204 * 3 2 1 30 29 H 1.08992 * 109.47374 * 309.92262 * 3 2 1 31 30 H 1.08997 * 109.47271 * 60.00250 * 4 2 1 32 31 H 1.09002 * 109.46885 * 180.02562 * 4 2 1 33 32 H 1.08997 * 109.47393 * 300.00305 * 5 4 2 34 33 H 1.08999 * 109.46901 * 59.99727 * 5 4 2 35 34 H 0.97000 * 119.99751 * 231.19373 * 9 2 1 36 35 H 1.08000 * 119.99496 * 359.97438 * 14 13 10 37 36 H 1.07999 * 120.00127 * 179.97438 * 15 14 13 38 37 H 1.08004 * 119.99914 * 180.02562 * 23 16 15 39 38 H 1.08002 * 120.00299 * 179.97438 * 24 23 16 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 1.4426 0.0000 4 6 2.0400 -0.7213 1.2492 5 6 1.5301 -0.0001 2.4985 6 6 2.0329 -0.7101 3.7289 7 8 2.7338 -1.7015 3.6170 8 8 1.7381 -0.2939 4.8363 9 7 2.0183 -0.6905 -1.1962 10 16 1.4470 -0.2627 -2.6905 11 8 1.4610 1.1576 -2.7340 12 8 2.1351 -1.0758 -3.6311 13 6 -0.2460 -0.7460 -2.7596 14 6 -0.5789 -2.0637 -3.0122 15 6 -1.9071 -2.4429 -3.0658 16 6 -2.9024 -1.5046 -2.8664 17 9 -6.1886 -2.4422 -3.0025 18 9 -4.9395 -1.1478 -1.6050 19 9 -4.3436 -2.8542 -4.2698 20 9 -4.9735 -0.7090 -3.8389 21 9 -4.3097 -3.2929 -2.0359 22 6 -2.5695 -0.1872 -2.6124 23 6 -1.2413 0.1913 -2.5549 24 1 -0.3634 0.6587 -0.7887 25 1 -0.3633 -1.0125 -0.1761 26 1 -0.3633 0.3537 0.9648 27 1 1.8285 1.9026 0.9652 28 1 3.1155 1.4477 -0.1771 29 1 1.5394 2.0049 -0.7881 30 1 1.6768 -1.7490 1.2492 31 1 3.1301 -0.7209 1.2494 32 1 1.8933 1.0276 2.4985 33 1 0.4401 0.0000 2.4984 34 1 2.6764 -1.3983 -1.1130 35 1 0.1987 -2.7968 -3.1676 36 1 -2.1672 -3.4723 -3.2636 37 1 -3.3472 0.5459 -2.4561 38 1 -0.9811 1.2206 -2.3568 RHF calculation, no. of doubly occupied orbitals= 67 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 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 REAL300017859963.mol2 39 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 22:12:26 Heat of formation + Delta-G solvation = 208.802980 kcal Electronic energy + Delta-G solvation = -34525.945630 eV Core-core repulsion = 28699.253586 eV Total energy + Delta-G solvation = -5826.692044 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 51.44 seconds Orbital eigenvalues (eV) -43.82863 -43.36870 -43.15652 -42.87617 -42.51140 -40.71774 -38.71916 -37.65136 -36.73530 -36.37137 -32.73870 -32.41598 -32.35257 -31.92940 -29.06107 -27.36525 -24.43362 -24.18448 -23.92063 -20.28447 -19.85748 -18.78882 -17.88660 -17.66675 -17.02570 -16.23577 -15.99481 -15.79915 -15.16753 -15.04694 -14.92211 -14.56934 -14.18323 -14.16749 -14.06702 -13.85056 -13.73109 -13.57059 -13.49509 -13.36832 -13.11773 -13.04428 -12.93272 -12.85548 -12.84253 -12.72614 -12.58740 -12.52854 -12.46202 -12.40883 -12.30244 -12.02932 -11.93236 -11.65873 -11.57436 -11.30897 -11.09642 -10.69897 -10.61743 -10.52060 -10.24742 -10.17606 -10.11705 -9.68323 -7.66078 -7.55102 -7.08373 -4.46186 -3.79867 -2.75486 -0.78441 -0.19014 -0.16381 1.89878 2.49905 3.11544 3.16923 3.26107 3.43281 3.79193 4.15202 4.27366 4.32787 4.54638 4.60839 4.61962 4.82517 4.86756 4.94079 5.14218 5.19919 5.37203 5.47805 5.64222 5.86099 5.98498 6.02419 6.21398 6.31000 6.38246 6.43547 6.74723 6.94339 6.98207 7.00836 10.54489 10.90543 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.010718 B = 0.003534 C = 0.002969 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2611.722222 B = 7920.589158 C = 9429.583485 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.197 4.197 2 C 0.170 3.830 3 C -0.179 4.179 4 C -0.088 4.088 5 C -0.185 4.185 6 C 0.489 3.511 7 O -0.699 6.699 8 O -0.705 6.705 9 N -1.095 6.095 10 S 2.697 3.303 11 O -0.936 6.936 12 O -0.948 6.948 13 C -0.671 4.671 14 C 0.034 3.966 15 C -0.124 4.124 16 C 0.369 3.631 17 F -0.097 7.097 18 F -0.248 7.248 19 F -0.150 7.150 20 F -0.083 7.083 21 F -0.152 7.152 22 C -0.125 4.125 23 C 0.033 3.967 24 H 0.056 0.944 25 H 0.066 0.934 26 H 0.097 0.903 27 H 0.078 0.922 28 H 0.064 0.936 29 H 0.079 0.921 30 H 0.069 0.931 31 H 0.072 0.928 32 H 0.065 0.935 33 H 0.062 0.938 34 H 0.424 0.576 35 H 0.188 0.812 36 H 0.187 0.813 37 H 0.188 0.812 38 H 0.195 0.805 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.618 2.482 -22.628 23.447 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 -0.254 4.254 2 C 0.083 3.917 3 C -0.238 4.238 4 C -0.127 4.127 5 C -0.225 4.225 6 C 0.324 3.676 7 O -0.616 6.616 8 O -0.621 6.621 9 N -0.858 5.858 10 S 2.780 3.220 11 O -0.926 6.926 12 O -0.938 6.938 13 C -0.751 4.751 14 C 0.016 3.984 15 C -0.142 4.142 16 C 0.360 3.640 17 F -0.097 7.097 18 F -0.244 7.244 19 F -0.147 7.147 20 F -0.081 7.081 21 F -0.150 7.150 22 C -0.144 4.144 23 C 0.014 3.986 24 H 0.074 0.926 25 H 0.085 0.915 26 H 0.115 0.885 27 H 0.097 0.903 28 H 0.083 0.917 29 H 0.097 0.903 30 H 0.088 0.912 31 H 0.090 0.910 32 H 0.083 0.917 33 H 0.081 0.919 34 H 0.261 0.739 35 H 0.205 0.795 36 H 0.204 0.796 37 H 0.205 0.795 38 H 0.212 0.788 Dipole moment (debyes) X Y Z Total from point charges -5.210 2.816 -22.983 23.733 hybrid contribution -1.951 -0.887 0.040 2.143 sum -7.161 1.930 -22.943 24.112 Atomic orbital electron populations 1.23020 0.95162 1.02216 1.05041 1.20507 0.92909 0.93016 0.85269 1.22627 1.02512 0.94586 1.04043 1.21452 1.01566 0.99129 0.90552 1.22765 1.00746 1.00810 0.98220 1.18276 0.79775 0.83110 0.86393 1.90609 1.47642 1.32979 1.90340 1.90637 1.68217 1.73801 1.29482 1.55649 1.55553 1.51993 1.22556 1.02253 0.72503 0.74467 0.72743 1.93621 1.85399 1.27518 1.86041 1.93642 1.70355 1.70171 1.59611 1.32134 1.28673 1.01901 1.12435 1.21158 0.92048 0.94852 0.90359 1.21857 0.87096 1.03121 1.02148 1.27434 0.43635 0.90744 1.02166 1.99977 1.25570 1.93632 1.90558 1.99940 1.52922 1.73223 1.98307 1.99941 1.99193 1.17769 1.97843 1.99929 1.98301 1.10708 1.99190 1.99920 1.76266 1.42267 1.96512 1.21949 0.97451 0.93477 1.01490 1.21326 0.86095 1.01295 0.89839 0.92558 0.91467 0.88452 0.90322 0.91731 0.90259 0.91217 0.90966 0.91662 0.91942 0.73906 0.79494 0.79595 0.79488 0.78805 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 913. 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 -0.20 -1.96 6.66 37.16 0.25 -1.71 16 2 C 0.17 2.01 0.91 -131.81 -0.12 1.89 16 3 C -0.18 -2.13 8.05 37.16 0.30 -1.83 16 4 C -0.09 -1.51 3.68 -26.73 -0.10 -1.61 16 5 C -0.19 -4.04 5.12 -27.88 -0.14 -4.18 16 6 C 0.49 15.23 8.05 36.01 0.29 15.52 16 7 O -0.70 -23.51 16.88 -20.23 -0.34 -23.85 16 8 O -0.70 -24.83 18.00 -20.23 -0.36 -25.19 16 9 N -1.10 -9.88 5.53 0.54 0.00 -9.88 16 10 S 2.70 21.70 5.36 -107.50 -0.58 21.12 16 11 O -0.94 -9.16 14.23 -57.17 -0.81 -9.98 16 12 O -0.95 -9.48 17.58 -57.17 -1.01 -10.49 16 13 C -0.67 -3.98 4.16 -39.58 -0.16 -4.14 16 14 C 0.03 0.16 9.53 -39.59 -0.38 -0.21 16 15 C -0.12 -0.75 8.62 -39.59 -0.34 -1.09 16 16 C 0.37 3.12 4.82 -39.58 -0.19 2.93 16 17 F -0.10 -1.65 16.66 2.25 0.04 -1.61 16 18 F -0.25 -3.84 15.31 2.25 0.03 -3.80 16 19 F -0.15 -1.95 15.31 2.25 0.03 -1.92 16 20 F -0.08 -1.05 15.31 2.25 0.03 -1.02 16 21 F -0.15 -2.24 15.31 2.25 0.03 -2.20 16 22 C -0.13 -0.78 8.62 -39.58 -0.34 -1.12 16 23 C 0.03 0.17 6.84 -39.58 -0.27 -0.10 16 24 H 0.06 0.39 3.88 -51.93 -0.20 0.19 16 25 H 0.07 0.60 7.55 -51.93 -0.39 0.21 16 26 H 0.10 1.10 5.96 -51.93 -0.31 0.79 16 27 H 0.08 0.99 5.96 -51.93 -0.31 0.68 16 28 H 0.06 0.76 8.14 -51.93 -0.42 0.34 16 29 H 0.08 0.83 5.98 -51.93 -0.31 0.52 16 30 H 0.07 1.25 8.10 -51.93 -0.42 0.83 16 31 H 0.07 1.32 8.10 -51.93 -0.42 0.90 16 32 H 0.06 1.32 6.22 -51.93 -0.32 1.00 16 33 H 0.06 1.25 6.22 -51.93 -0.32 0.93 16 34 H 0.42 3.33 8.62 -34.47 -0.30 3.03 16 35 H 0.19 0.39 7.87 -52.49 -0.41 -0.02 16 36 H 0.19 0.88 7.40 -52.49 -0.39 0.49 16 37 H 0.19 0.94 7.40 -52.48 -0.39 0.55 16 38 H 0.20 0.59 6.59 -52.49 -0.35 0.24 16 LS Contribution 334.53 15.07 5.04 5.04 Total: -1.00 -44.43 334.53 -4.36 -48.78 By element: Atomic # 1 Polarization: 15.92 SS G_CDS: -5.27 Total: 10.66 kcal Atomic # 6 Polarization: 5.55 SS G_CDS: -1.21 Total: 4.34 kcal Atomic # 7 Polarization: -9.88 SS G_CDS: 0.00 Total: -9.88 kcal Atomic # 8 Polarization: -66.99 SS G_CDS: -2.52 Total: -69.51 kcal Atomic # 9 Polarization: -10.72 SS G_CDS: 0.18 Total: -10.55 kcal Atomic # 16 Polarization: 21.70 SS G_CDS: -0.58 Total: 21.12 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -44.43 -4.36 -48.78 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. REAL300017859963.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 257.588 kcal (2) G-P(sol) polarization free energy of solvation -44.429 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 213.159 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.356 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.785 kcal (6) G-S(sol) free energy of system = (1) + (5) 208.803 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 51.44 seconds