Wall clock time and date at job start Tue Jan 14 2020 12:09:36 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 O 2 2 C 1.21922 * 1 3 3 O 1.21919 * 120.00085 * 2 1 4 4 C 1.50704 * 119.99732 * 179.72914 * 2 1 3 5 5 C 1.53004 * 110.01306 * 271.39223 * 4 2 1 6 6 N 1.46493 * 109.47518 * 59.29865 * 5 4 2 7 7 C 1.34771 * 120.00199 * 180.02562 * 6 5 4 8 8 O 1.21591 * 119.99742 * 359.97438 * 7 6 5 9 9 N 1.34778 * 120.00415 * 180.02562 * 7 6 5 10 10 C 1.39945 * 120.00267 * 175.37423 * 9 7 6 11 11 C 1.38868 * 120.06727 * 215.35553 * 10 9 7 12 12 C 1.38108 * 119.92845 * 179.97438 * 11 10 9 13 13 C 1.38282 * 120.07117 * 359.97438 * 12 11 10 14 Xx 1.81004 * 119.93173 * 180.02562 * 13 12 11 15 14 F 9.67580 * 145.70061 * 138.97868 * 6 1 2 16 15 F 1.60998 * 89.99909 * 135.00002 * 14 13 12 17 16 F 1.61009 * 89.99639 * 314.99910 * 14 13 12 18 17 F 1.61001 * 89.99708 * 225.00051 * 14 13 12 19 18 F 1.60998 * 89.99840 * 44.99642 * 14 13 12 20 19 C 1.38279 * 120.13952 * 359.97438 * 13 12 11 21 20 C 1.38118 * 120.07047 * 359.78970 * 20 13 12 22 21 C 1.54270 * 110.03028 * 32.82947 * 4 2 1 23 22 C 1.54892 * 104.19350 * 95.67669 * 22 4 2 24 23 C 1.54896 * 102.74684 * 37.94142 * 23 22 4 25 24 C 1.53867 * 110.03417 * 149.99663 * 4 2 1 26 25 H 1.08998 * 109.46438 * 179.30076 * 5 4 2 27 26 H 1.09000 * 109.46900 * 299.29620 * 5 4 2 28 27 H 0.97000 * 120.00032 * 359.97438 * 6 5 4 29 28 H 0.96996 * 119.99566 * 355.36665 * 9 7 6 30 29 H 1.08001 * 120.03759 * 359.95277 * 11 10 9 31 30 H 1.08001 * 119.96567 * 179.97438 * 12 11 10 32 31 H 1.08001 * 119.96877 * 180.02562 * 20 13 12 33 32 H 1.07999 * 120.03359 * 180.02562 * 21 20 13 34 33 H 1.09000 * 110.48506 * 214.35325 * 22 4 2 35 34 H 1.08997 * 110.49017 * 336.99821 * 22 4 2 36 35 H 1.09001 * 110.75381 * 156.25140 * 23 22 4 37 36 H 1.08993 * 110.75899 * 279.62489 * 23 22 4 38 37 H 1.08997 * 110.48723 * 80.73698 * 24 23 22 39 38 H 1.08998 * 110.48179 * 203.37997 * 24 23 22 40 39 H 1.09004 * 110.03436 * 0.02562 * 25 4 2 41 40 H 1.09003 * 110.03482 * 121.42493 * 25 4 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3052 0.0062 5 6 2.2042 -1.7693 1.4456 6 7 0.9136 -1.9391 2.1176 7 6 0.8709 -2.3445 3.4022 8 8 1.9036 -2.5696 4.0033 9 7 -0.3165 -2.5012 4.0203 10 6 -0.3657 -3.0141 5.3215 11 6 -1.4155 -3.8381 5.7052 12 6 -1.4610 -4.3432 6.9899 13 6 -0.4623 -4.0295 7.8934 14 9 -0.5827 -5.2863 11.0718 15 9 1.0383 -5.0672 9.4870 16 9 -2.0890 -4.3208 9.6647 17 9 -0.1458 -3.2437 10.1629 18 9 -0.9049 -6.1444 8.9888 19 6 0.5850 -3.2102 7.5140 20 6 0.6388 -2.7058 6.2294 21 6 1.1821 -2.3754 -0.7746 22 6 1.7958 -2.3391 -2.1962 23 6 3.3019 -2.1143 -1.9126 24 6 3.3204 -1.1392 -0.7175 25 1 2.7385 -2.7194 1.4394 26 1 2.7953 -1.0235 1.9772 27 1 0.0898 -1.7591 1.6382 28 1 -1.1368 -2.2584 3.5633 29 1 -2.1958 -4.0835 5.0000 30 1 -2.2774 -4.9837 7.2891 31 1 1.3637 -2.9673 8.2219 32 1 1.4572 -2.0663 5.9336 33 1 1.3222 -3.3578 -0.3235 34 1 0.1235 -2.1180 -0.8094 35 1 1.6368 -3.2873 -2.7099 36 1 1.3838 -1.5118 -2.7739 37 1 3.7843 -3.0545 -1.6454 38 1 3.7903 -1.6664 -2.7781 39 1 3.4298 -0.1145 -1.0728 40 1 4.1395 -1.3901 -0.0435 RHF calculation, no. of doubly occupied orbitals= 68 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). 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 REAL300013477282.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:09:36 Heat of formation + Delta-G solvation = 231.885784 kcal Electronic energy + Delta-G solvation = -33918.441133 eV Core-core repulsion = 28128.627929 eV Total energy + Delta-G solvation = -5789.813204 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 39.72 seconds Orbital eigenvalues (eV) -43.03692 -42.90828 -42.80798 -42.73222 -42.44254 -41.31606 -39.69138 -38.72179 -35.82212 -35.31058 -34.42591 -32.52211 -32.25648 -30.52178 -28.96924 -28.01103 -24.68736 -23.98773 -22.77859 -21.15355 -20.99065 -20.08943 -18.74939 -18.49333 -16.94915 -16.33060 -16.04156 -15.77513 -15.47830 -15.18199 -14.87458 -14.73163 -14.46853 -14.36070 -13.91167 -13.81814 -13.43770 -13.43136 -13.26622 -13.18050 -13.13404 -13.07807 -12.91578 -12.80423 -12.66352 -12.62598 -12.50047 -12.44965 -12.26520 -12.25320 -12.16942 -11.18494 -11.04201 -10.83491 -10.66987 -10.57290 -10.52243 -10.47776 -10.25897 -10.17436 -10.12865 -10.09422 -10.05799 -9.22917 -8.76742 -7.82326 -7.71580 -7.20894 -3.96765 -3.47722 -2.37324 -0.04954 0.16542 2.18888 2.44056 3.02386 3.42429 3.67955 3.89617 4.02107 4.15073 4.66954 4.73804 4.90314 5.03622 5.07552 5.15330 5.26199 5.32356 5.49295 5.52787 5.65270 5.90035 5.95558 5.99600 6.01935 6.12297 6.15204 6.20463 6.36367 6.39321 6.53448 6.56700 6.65269 6.75572 6.76269 7.02670 7.09360 7.83207 8.33152 10.34020 10.72296 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.024121 B = 0.002092 C = 0.002082 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1160.548290 B =13381.166131 C =13442.470477 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.696 6.696 2 C 0.508 3.492 3 O -0.687 6.687 4 C -0.149 4.149 5 C 0.167 3.833 6 N -0.711 5.711 7 C 0.700 3.300 8 O -0.579 6.579 9 N -0.683 5.683 10 C 0.205 3.795 11 C -0.105 4.105 12 C -0.086 4.086 13 C 0.346 3.654 14 F -0.146 7.146 15 F -0.163 7.163 16 F -0.174 7.174 17 F -0.165 7.165 18 F -0.173 7.173 19 C -0.085 4.085 20 C -0.074 4.074 21 C -0.106 4.106 22 C -0.121 4.121 23 C -0.123 4.123 24 C -0.101 4.101 25 H 0.062 0.938 26 H 0.066 0.934 27 H 0.414 0.586 28 H 0.420 0.580 29 H 0.179 0.821 30 H 0.184 0.816 31 H 0.184 0.816 32 H 0.194 0.806 33 H 0.050 0.950 34 H 0.078 0.922 35 H 0.056 0.944 36 H 0.065 0.935 37 H 0.057 0.943 38 H 0.058 0.942 39 H 0.082 0.918 40 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.765 -9.990 5.444 11.984 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 O -0.612 6.612 2 C 0.342 3.658 3 O -0.602 6.602 4 C -0.152 4.152 5 C 0.043 3.957 6 N -0.365 5.365 7 C 0.400 3.600 8 O -0.458 6.458 9 N -0.330 5.330 10 C 0.106 3.894 11 C -0.125 4.125 12 C -0.104 4.104 13 C 0.340 3.660 14 F -0.146 7.146 15 F -0.162 7.162 16 F -0.173 7.173 17 F -0.164 7.164 18 F -0.172 7.172 19 C -0.104 4.104 20 C -0.094 4.094 21 C -0.143 4.143 22 C -0.159 4.159 23 C -0.160 4.160 24 C -0.139 4.139 25 H 0.080 0.920 26 H 0.084 0.916 27 H 0.252 0.748 28 H 0.258 0.742 29 H 0.196 0.804 30 H 0.201 0.799 31 H 0.201 0.799 32 H 0.211 0.789 33 H 0.069 0.931 34 H 0.097 0.903 35 H 0.075 0.925 36 H 0.083 0.917 37 H 0.076 0.924 38 H 0.077 0.923 39 H 0.100 0.900 40 H 0.072 0.928 Dipole moment (debyes) X Y Z Total from point charges -2.965 -9.750 5.752 11.702 hybrid contribution -0.631 -0.672 0.902 1.290 sum -3.596 -10.422 6.654 12.878 Atomic orbital electron populations 1.90574 1.17732 1.90033 1.62903 1.17907 0.86048 0.85717 0.76099 1.90637 1.73869 1.33987 1.61707 1.22737 0.97966 1.01921 0.92529 1.21247 0.82553 1.00019 0.91841 1.45346 1.12382 1.68818 1.09980 1.15946 0.82813 0.78704 0.82520 1.90905 1.31605 1.57910 1.65336 1.42770 1.10409 1.66694 1.13100 1.17896 0.94647 0.91884 0.84948 1.21005 1.01673 0.97499 0.92355 1.21459 0.99412 1.01493 0.88025 1.26831 0.99949 0.98160 0.41107 2.00000 1.76796 1.45648 1.92116 1.99921 1.55600 1.76339 1.84292 1.99919 1.57555 1.61282 1.98507 1.99920 1.94986 1.25657 1.95822 1.99919 1.94581 1.47366 1.75314 1.21754 0.97975 0.94319 0.96314 1.21689 1.01478 1.00471 0.85759 1.22304 1.00981 0.96542 0.94521 1.22431 0.95519 1.00522 0.97412 1.22365 0.96545 0.98873 0.98263 1.21993 0.95264 1.00848 0.95843 0.92020 0.91566 0.74787 0.74180 0.80435 0.79878 0.79933 0.78940 0.93085 0.90299 0.92511 0.91666 0.92446 0.92343 0.89978 0.92801 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 687. 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 O -0.70 -20.37 15.62 -20.23 -0.32 -20.69 16 2 C 0.51 14.02 6.40 36.01 0.23 14.25 16 3 O -0.69 -21.89 16.62 -20.22 -0.34 -22.22 16 4 C -0.15 -3.06 0.62 -154.54 -0.10 -3.15 16 5 C 0.17 3.04 4.19 -4.04 -0.02 3.02 16 6 N -0.71 -11.39 5.09 -65.23 -0.33 -11.72 16 7 C 0.70 9.65 8.41 -86.92 -0.73 8.92 16 8 O -0.58 -9.23 13.78 5.29 0.07 -9.15 16 9 N -0.68 -6.10 5.34 -14.22 -0.08 -6.18 16 10 C 0.21 1.54 6.30 -83.69 -0.53 1.01 16 11 C -0.10 -0.49 9.97 -39.40 -0.39 -0.89 16 12 C -0.09 -0.55 8.61 -39.61 -0.34 -0.89 16 13 C 0.35 3.35 4.82 -39.55 -0.19 3.16 16 14 F -0.15 -2.80 16.66 2.25 0.04 -2.76 16 15 F -0.16 -2.62 15.31 2.25 0.03 -2.58 16 16 F -0.17 -2.67 15.30 2.25 0.03 -2.64 16 17 F -0.17 -2.61 15.31 2.25 0.03 -2.58 16 18 F -0.17 -2.69 15.30 2.25 0.03 -2.66 16 19 C -0.09 -0.71 8.61 -39.61 -0.34 -1.05 16 20 C -0.07 -0.62 8.69 -39.39 -0.34 -0.96 16 21 C -0.11 -1.88 5.29 -25.07 -0.13 -2.01 16 22 C -0.12 -1.97 6.91 -24.73 -0.17 -2.14 16 23 C -0.12 -1.91 6.83 -25.07 -0.17 -2.08 16 24 C -0.10 -1.92 5.97 -25.62 -0.15 -2.08 16 25 H 0.06 1.01 8.13 -51.93 -0.42 0.59 16 26 H 0.07 1.32 8.14 -51.93 -0.42 0.90 16 27 H 0.41 6.80 6.93 -40.82 -0.28 6.52 16 28 H 0.42 2.70 8.84 -40.82 -0.36 2.34 16 29 H 0.18 0.24 8.06 -52.49 -0.42 -0.19 16 30 H 0.18 0.96 7.39 -52.49 -0.39 0.57 16 31 H 0.18 1.40 7.39 -52.49 -0.39 1.01 16 32 H 0.19 1.86 6.23 -52.49 -0.33 1.54 16 33 H 0.05 0.78 7.85 -51.93 -0.41 0.38 16 34 H 0.08 1.54 6.90 -51.93 -0.36 1.18 16 35 H 0.06 0.77 8.14 -51.93 -0.42 0.34 16 36 H 0.06 1.16 8.14 -51.93 -0.42 0.74 16 37 H 0.06 0.78 8.14 -51.93 -0.42 0.36 16 38 H 0.06 0.84 8.14 -51.93 -0.42 0.42 16 39 H 0.08 1.81 6.83 -51.93 -0.35 1.45 16 40 H 0.05 0.91 7.67 -51.93 -0.40 0.52 16 LS Contribution 348.88 15.07 5.26 5.26 Total: -1.00 -38.99 348.88 -5.15 -44.14 By element: Atomic # 1 Polarization: 24.89 SS G_CDS: -6.22 Total: 18.66 kcal Atomic # 6 Polarization: 18.49 SS G_CDS: -3.38 Total: 15.11 kcal Atomic # 7 Polarization: -17.49 SS G_CDS: -0.41 Total: -17.90 kcal Atomic # 8 Polarization: -51.48 SS G_CDS: -0.58 Total: -52.06 kcal Atomic # 9 Polarization: -13.39 SS G_CDS: 0.18 Total: -13.21 kcal Total LS contribution 5.26 Total: 5.26 kcal Total: -38.99 -5.15 -44.14 kcal The number of atoms in the molecule is 40 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. REAL300013477282.mol2 41 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 276.026 kcal (2) G-P(sol) polarization free energy of solvation -38.985 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 237.041 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.155 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.140 kcal (6) G-S(sol) free energy of system = (1) + (5) 231.886 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.72 seconds