Wall clock time and date at job start Thu Jan 16 2020 20:48:03 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 * 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 O 1.42903 * 1 3 3 C 1.42901 * 114.00142 * 2 1 4 4 C 1.53000 * 109.47079 * 180.02562 * 3 2 1 5 5 C 1.53005 * 109.47358 * 66.30444 * 4 3 2 6 6 N 1.46503 * 109.47152 * 186.30066 * 4 3 2 7 7 S 1.65597 * 120.00090 * 317.91193 * 6 4 3 8 8 O 1.42104 * 106.40292 * 52.34442 * 7 6 4 9 9 O 1.42103 * 106.40333 * 185.26225 * 7 6 4 10 10 C 1.76198 * 107.21786 * 298.80303 * 7 6 4 11 11 C 1.38229 * 120.00283 * 277.11830 * 10 7 6 12 12 C 1.38230 * 120.00497 * 180.02562 * 11 10 7 13 13 C 1.38233 * 119.99902 * 359.97438 * 12 11 10 14 Xx 1.80997 * 120.00366 * 179.97438 * 13 12 11 15 14 F 9.13566 * 107.72790 * 284.47999 * 2 1 3 16 15 F 1.61000 * 90.00366 * 134.99826 * 14 13 12 17 16 F 1.61005 * 89.99834 * 315.00057 * 14 13 12 18 17 F 1.60996 * 90.00240 * 225.00048 * 14 13 12 19 18 F 1.61003 * 89.99960 * 44.99865 * 14 13 12 20 19 C 1.38242 * 119.99945 * 359.95311 * 13 12 11 21 20 C 1.38234 * 119.99736 * 96.84899 * 10 7 6 22 21 C 1.50698 * 109.47176 * 306.30206 * 4 3 2 23 22 O 1.21928 * 119.99654 * 65.91501 * 22 4 3 24 23 O 1.21923 * 120.00211 * 245.91574 * 22 4 3 25 24 H 1.09001 * 109.47222 * 59.99475 * 1 2 3 26 25 H 1.08993 * 109.47080 * 180.02562 * 1 2 3 27 26 H 1.08998 * 109.46380 * 300.00004 * 1 2 3 28 27 H 1.09002 * 109.46994 * 299.99798 * 3 2 1 29 28 H 1.08992 * 109.47236 * 60.00043 * 3 2 1 30 29 H 1.08998 * 109.47107 * 53.70145 * 5 4 3 31 30 H 1.09000 * 109.47350 * 173.70523 * 5 4 3 32 31 H 1.09002 * 109.46691 * 293.70903 * 5 4 3 33 32 H 0.97000 * 119.99769 * 137.91130 * 6 4 3 34 33 H 1.08009 * 119.99686 * 359.97438 * 11 10 7 35 34 H 1.07995 * 120.00393 * 179.97438 * 12 11 10 36 35 H 1.07999 * 119.99935 * 180.02562 * 20 13 12 37 36 H 1.07999 * 120.00282 * 0.20646 * 21 10 7 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 8 1.4290 0.0000 0.0000 3 6 2.0103 1.3055 0.0000 4 6 3.5355 1.1846 -0.0006 5 6 3.9977 0.5666 -1.3219 6 7 4.1308 2.5146 0.1509 7 16 3.5029 3.8024 -0.6794 8 8 2.1100 3.8204 -0.3983 9 8 4.3622 4.9042 -0.4208 10 6 3.6593 3.4419 -2.3970 11 6 4.8539 3.6853 -3.0484 12 6 4.9765 3.4030 -4.3960 13 6 3.9045 2.8767 -5.0922 14 9 4.2108 2.1758 -8.4254 15 9 3.3401 1.0885 -6.6259 16 9 4.7893 3.9267 -7.0878 17 9 2.6341 3.1937 -7.1302 18 9 5.4953 1.8216 -6.5835 19 6 2.7102 2.6318 -4.4404 20 6 2.5890 2.9104 -3.0919 21 6 3.9703 0.3062 1.1440 22 8 3.6729 -0.8763 1.1521 23 8 4.6194 0.7778 2.0620 24 1 -0.3634 0.5139 -0.8899 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3632 0.5138 0.8900 27 1 1.6887 1.8464 -0.8900 28 1 1.6887 1.8463 0.8899 29 1 3.5889 1.1401 -2.1538 30 1 5.0865 0.5830 -1.3695 31 1 3.6467 -0.4635 -1.3835 32 1 4.8929 2.6408 0.7377 33 1 5.6914 4.0970 -2.5045 34 1 5.9097 3.5936 -4.9050 35 1 1.8728 2.2202 -4.9843 36 1 1.6559 2.7192 -2.5828 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 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 REAL300017450407.mol2 37 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 20:48:03 Heat of formation + Delta-G solvation = 178.482641 kcal Electronic energy + Delta-G solvation = -35657.861230 eV Core-core repulsion = 29666.709824 eV Total energy + Delta-G solvation = -5991.151406 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 12.26 seconds Orbital eigenvalues (eV) -43.50865 -43.46777 -42.89362 -42.60158 -42.55286 -40.50581 -38.78008 -37.39304 -36.65484 -36.04762 -34.77476 -32.53191 -32.42636 -32.10188 -29.65021 -27.01082 -25.12775 -24.06449 -23.72654 -22.44025 -19.80903 -18.75906 -18.29794 -17.23544 -16.75517 -16.03746 -15.97014 -15.62863 -15.33020 -15.26569 -14.87537 -14.70603 -14.67191 -14.53690 -14.29321 -13.91241 -13.59283 -13.57418 -13.41380 -13.29653 -13.14217 -13.01321 -12.82452 -12.72893 -12.62661 -12.49701 -12.35449 -12.33968 -12.23314 -12.20545 -12.13532 -11.86322 -11.77890 -11.63627 -11.47259 -11.41078 -11.12913 -11.08664 -10.60618 -10.45569 -10.25824 -10.01544 -9.35575 -9.14274 -7.78630 -7.65390 -7.22095 -4.16701 -3.80739 -2.54719 -0.56533 -0.00566 0.16428 2.11458 2.86019 3.26836 3.45040 3.49219 3.64058 4.00295 4.19658 4.45132 4.46808 4.51571 4.77996 4.82581 5.01441 5.09301 5.23291 5.33650 5.58411 5.59879 5.68250 5.72092 5.84965 5.96731 6.01350 6.20116 6.47695 6.55427 6.79537 7.34730 7.68271 10.33903 10.74808 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.013097 B = 0.003851 C = 0.003564 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2137.354666 B = 7270.027161 C = 7854.811673 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.030 3.970 2 O -0.351 6.351 3 C 0.064 3.936 4 C 0.094 3.906 5 C -0.149 4.149 6 N -1.065 6.065 7 S 2.686 3.314 8 O -0.944 6.944 9 O -0.951 6.951 10 C -0.667 4.667 11 C 0.036 3.964 12 C -0.129 4.129 13 C 0.409 3.591 14 F -0.011 7.011 15 F -0.170 7.170 16 F -0.125 7.125 17 F -0.230 7.230 18 F -0.230 7.230 19 C -0.129 4.129 20 C 0.032 3.968 21 C 0.513 3.487 22 O -0.655 6.655 23 O -0.688 6.688 24 H 0.033 0.967 25 H 0.083 0.917 26 H 0.037 0.963 27 H 0.042 0.958 28 H 0.063 0.937 29 H 0.033 0.967 30 H 0.060 0.940 31 H 0.089 0.911 32 H 0.433 0.567 33 H 0.191 0.809 34 H 0.187 0.813 35 H 0.188 0.812 36 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.920 9.528 -10.833 14.719 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 O -0.268 6.268 3 C -0.014 4.014 4 C 0.003 3.997 5 C -0.208 4.208 6 N -0.834 5.834 7 S 2.768 3.232 8 O -0.934 6.934 9 O -0.941 6.941 10 C -0.747 4.747 11 C 0.018 3.982 12 C -0.147 4.147 13 C 0.401 3.599 14 F -0.011 7.011 15 F -0.168 7.168 16 F -0.124 7.124 17 F -0.227 7.227 18 F -0.227 7.227 19 C -0.148 4.148 20 C 0.014 3.986 21 C 0.344 3.656 22 O -0.567 6.567 23 O -0.604 6.604 24 H 0.051 0.949 25 H 0.101 0.899 26 H 0.056 0.944 27 H 0.060 0.940 28 H 0.081 0.919 29 H 0.052 0.948 30 H 0.079 0.921 31 H 0.108 0.892 32 H 0.274 0.726 33 H 0.208 0.792 34 H 0.204 0.796 35 H 0.205 0.795 36 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges -3.191 9.794 -10.306 14.571 hybrid contribution 0.276 -0.158 -2.178 2.201 sum -2.914 9.636 -12.484 16.037 Atomic orbital electron populations 1.22716 0.82457 1.02253 0.99278 1.88178 1.17936 1.25634 1.95076 1.22928 0.92394 0.85522 1.00599 1.21776 0.91561 0.83452 1.02930 1.22203 1.01496 1.03213 0.93874 1.55048 1.48513 1.21943 1.57887 1.02641 0.74720 0.73168 0.72631 1.93641 1.31480 1.86291 1.81944 1.93606 1.67327 1.49816 1.83309 1.32168 1.00391 1.11776 1.30342 1.21205 0.97096 0.91581 0.88309 1.21973 1.00568 1.00323 0.91839 1.27122 0.94900 0.98128 0.39745 1.99967 1.91654 1.88831 1.20636 1.99917 1.92510 1.87725 1.36692 1.99956 1.31733 1.84902 1.95829 1.99927 1.32440 1.93279 1.97026 1.99926 1.83978 1.46411 1.92415 1.21938 0.97924 1.02494 0.92403 1.21344 0.99432 0.89825 0.87997 1.17662 0.79522 0.85565 0.82835 1.90714 1.64942 1.18798 1.82269 1.90643 1.50079 1.79213 1.40420 0.94883 0.89856 0.94429 0.93998 0.91912 0.94797 0.92105 0.89191 0.72596 0.79204 0.79612 0.79474 0.79262 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 221. 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 0.03 0.45 11.01 101.05 1.11 1.56 16 2 O -0.35 -7.19 9.02 -53.35 -0.48 -7.67 16 3 C 0.06 1.22 3.41 37.16 0.13 1.35 16 4 C 0.09 1.94 0.95 -132.97 -0.13 1.82 16 5 C -0.15 -2.60 8.09 37.16 0.30 -2.30 16 6 N -1.07 -18.11 5.40 -0.40 0.00 -18.11 16 7 S 2.69 35.69 5.43 -107.50 -0.58 35.11 16 8 O -0.94 -13.93 13.61 -57.17 -0.78 -14.71 16 9 O -0.95 -13.61 17.48 -57.17 -1.00 -14.61 16 10 C -0.67 -6.59 4.22 -39.59 -0.17 -6.75 16 11 C 0.04 0.28 9.52 -39.59 -0.38 -0.09 16 12 C -0.13 -1.07 8.62 -39.59 -0.34 -1.41 16 13 C 0.41 4.37 4.82 -39.58 -0.19 4.18 16 14 F -0.01 -0.19 16.66 2.25 0.04 -0.15 16 15 F -0.17 -2.72 15.31 2.25 0.03 -2.68 16 16 F -0.13 -1.79 15.32 2.25 0.03 -1.76 16 17 F -0.23 -3.53 15.32 2.25 0.03 -3.50 16 18 F -0.23 -3.66 15.30 2.25 0.03 -3.62 16 19 C -0.13 -1.16 8.62 -39.58 -0.34 -1.50 16 20 C 0.03 0.29 7.12 -39.58 -0.28 0.00 16 21 C 0.51 14.64 6.72 36.00 0.24 14.89 16 22 O -0.66 -20.96 16.38 -26.18 -0.43 -21.39 16 23 O -0.69 -21.39 16.70 -20.23 -0.34 -21.73 16 24 H 0.03 0.40 8.14 -51.93 -0.42 -0.03 16 25 H 0.08 1.12 8.14 -51.93 -0.42 0.69 16 26 H 0.04 0.54 8.14 -51.93 -0.42 0.11 16 27 H 0.04 0.63 4.22 -51.93 -0.22 0.41 16 28 H 0.06 1.26 7.73 -51.93 -0.40 0.86 16 29 H 0.03 0.44 4.31 -51.93 -0.22 0.22 16 30 H 0.06 1.00 8.14 -51.93 -0.42 0.58 16 31 H 0.09 1.77 7.71 -51.93 -0.40 1.37 16 32 H 0.43 7.57 7.82 -34.47 -0.27 7.30 16 33 H 0.19 0.97 7.79 -52.48 -0.41 0.56 16 34 H 0.19 1.22 7.40 -52.49 -0.39 0.83 16 35 H 0.19 1.43 7.40 -52.49 -0.39 1.04 16 36 H 0.19 1.38 6.00 -52.49 -0.31 1.07 16 LS Contribution 327.98 15.07 4.94 4.94 Total: -1.00 -39.90 327.98 -3.24 -43.14 By element: Atomic # 1 Polarization: 19.71 SS G_CDS: -4.71 Total: 15.01 kcal Atomic # 6 Polarization: 11.78 SS G_CDS: -0.04 Total: 11.73 kcal Atomic # 7 Polarization: -18.11 SS G_CDS: 0.00 Total: -18.11 kcal Atomic # 8 Polarization: -77.09 SS G_CDS: -3.03 Total: -80.12 kcal Atomic # 9 Polarization: -11.88 SS G_CDS: 0.18 Total: -11.71 kcal Atomic # 16 Polarization: 35.69 SS G_CDS: -0.58 Total: 35.11 kcal Total LS contribution 4.94 Total: 4.94 kcal Total: -39.90 -3.24 -43.14 kcal The number of atoms in the molecule is 36 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. REAL300017450407.mol2 37 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 221.623 kcal (2) G-P(sol) polarization free energy of solvation -39.898 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 181.725 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.242 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.140 kcal (6) G-S(sol) free energy of system = (1) + (5) 178.483 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.26 seconds