Wall clock time and date at job start Wed Jan 15 2020 12:04:12 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 1.21280 * 1 3 3 C 1.50700 * 120.00092 * 2 1 4 4 C 1.53006 * 109.47140 * 0.02562 * 3 2 1 5 5 O 1.42658 * 109.50196 * 66.44633 * 4 3 2 6 Xx 1.42112 * 108.78324 * 119.98695 * 5 4 3 7 6 O 1.42001 * 126.48178 * 179.97438 * 6 5 4 8 7 C 1.57025 * 107.03934 * 0.02562 * 6 5 4 9 8 C 1.39090 * 132.97314 * 180.02562 * 8 6 5 10 9 C 1.38067 * 119.71547 * 179.97438 * 9 8 6 11 10 C 1.38391 * 120.05395 * 0.02562 * 10 9 8 12 11 C 1.38365 * 120.38314 * 359.96059 * 11 10 9 13 12 C 1.37978 * 120.07187 * 0.02562 * 12 11 10 14 13 N 1.34779 * 120.00081 * 180.02562 * 2 1 3 15 14 C 1.47023 * 125.64686 * 180.02562 * 14 2 1 16 15 C 1.54321 * 107.26909 * 181.02201 * 15 14 2 17 16 C 1.55154 * 102.94276 * 22.19619 * 16 15 14 18 17 H 1.08999 * 111.00585 * 82.56818 * 17 16 15 19 18 N 1.46501 * 111.00535 * 206.38282 * 17 16 15 20 19 C 1.34775 * 120.00519 * 273.54651 * 19 17 16 21 20 O 1.21599 * 119.99595 * 0.02562 * 20 19 17 22 21 C 1.47503 * 120.00272 * 179.97438 * 20 19 17 23 22 N 1.31174 * 122.58191 * 359.71255 * 22 20 19 24 23 S 1.56190 * 108.93595 * 179.88589 * 23 22 20 25 24 N 1.69341 * 97.40403 * 0.32756 * 24 23 22 26 25 C 1.30930 * 106.29394 * 359.80656 * 25 24 23 27 26 O 1.35786 * 123.73431 * 179.97438 * 26 25 24 28 27 C 1.47417 * 125.64735 * 359.71309 * 14 2 1 29 28 H 1.08992 * 109.47398 * 240.00778 * 3 2 1 30 29 H 1.08998 * 109.47170 * 119.99985 * 3 2 1 31 30 H 1.09002 * 109.49788 * 306.37619 * 4 3 2 32 31 H 0.96704 * 113.99643 * 0.02621 * 7 6 5 33 32 H 1.08005 * 120.14528 * 359.92829 * 9 8 6 34 33 H 1.07994 * 119.97554 * 179.97438 * 10 9 8 35 34 H 1.08002 * 119.80853 * 179.97438 * 11 10 9 36 35 H 1.08006 * 119.96727 * 179.74457 * 12 11 10 37 36 H 1.08995 * 109.88216 * 300.44172 * 15 14 2 38 37 H 1.08998 * 109.87798 * 61.60971 * 15 14 2 39 38 H 1.09000 * 110.72306 * 140.55948 * 16 15 14 40 39 H 1.08998 * 110.72533 * 263.65551 * 16 15 14 41 40 H 0.96999 * 119.99640 * 93.54625 * 19 17 16 42 41 H 1.09005 * 110.36514 * 274.74526 * 28 14 2 43 42 H 1.09004 * 110.37088 * 37.06911 * 28 14 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9721 2.4681 0.0006 5 8 0.2546 2.4806 1.2336 6 8 -0.0376 4.1269 3.1415 7 6 1.4525 4.5510 0.9660 8 6 2.0202 5.8154 1.0831 9 6 2.8456 6.2902 0.0834 10 6 3.1054 5.5102 -1.0298 11 6 2.5427 4.2519 -1.1495 12 6 1.7164 3.7668 -0.1566 13 7 1.8867 -1.1672 -0.0005 14 6 3.3498 -1.3119 -0.0001 15 6 3.6608 -2.8232 -0.0272 16 6 2.3607 -3.4350 -0.6126 17 1 2.3561 -3.3747 -1.7010 18 7 2.1838 -4.8188 -0.1654 19 6 2.7588 -5.8271 -0.8502 20 8 3.4248 -5.5882 -1.8392 21 6 2.5811 -7.2204 -0.3996 22 7 1.8792 -7.5350 0.6629 23 16 1.8996 -9.0864 0.8427 24 7 2.8679 -9.4488 -0.4984 25 6 3.1513 -8.3039 -1.0670 26 8 3.9162 -8.1849 -2.1826 27 6 1.2789 -2.5102 0.0049 28 1 2.5928 1.3629 -0.8900 29 1 2.5930 1.3628 0.8900 30 1 0.2721 2.3488 -0.8264 31 1 -0.6125 3.4702 3.5579 32 1 1.8155 6.4234 1.9519 33 1 3.2882 7.2715 0.1698 34 1 3.7514 5.8858 -1.8096 35 1 2.7467 3.6505 -2.0231 36 1 3.7701 -0.8309 -0.8833 37 1 3.7662 -0.8639 0.9022 38 1 4.5110 -3.0304 -0.6770 39 1 3.8467 -3.1969 0.9797 40 1 1.6528 -5.0093 0.6237 41 1 1.0499 -2.8189 1.0249 42 1 0.3769 -2.5210 -0.6072 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. 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 REAL300031665037.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:04:12 Heat of formation + Delta-G solvation = 73.955097 kcal Electronic energy + Delta-G solvation = -32436.549026 eV Core-core repulsion = 27552.392248 eV Total energy + Delta-G solvation = -4884.156778 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 = 24.24 seconds Orbital eigenvalues (eV) -40.56093 -40.11743 -39.44190 -38.08500 -37.05702 -35.78884 -34.04713 -32.70667 -32.07464 -31.91930 -31.05286 -31.02844 -30.15975 -30.02621 -28.47131 -25.68112 -24.77057 -23.42870 -22.83498 -21.70149 -21.16398 -20.40439 -19.29336 -19.02961 -17.81628 -17.76174 -17.01771 -16.73129 -16.62667 -16.28633 -15.81375 -15.48677 -15.19987 -14.83892 -14.68732 -14.48297 -14.26005 -14.05902 -13.83134 -13.78160 -13.62482 -13.37620 -13.25172 -13.11136 -12.94979 -12.72066 -12.59717 -12.08665 -11.95729 -11.76893 -11.59763 -11.47827 -10.93050 -10.55028 -10.54871 -10.45104 -10.21005 -10.02883 -9.94579 -9.50978 -9.46385 -9.16261 -8.89572 -8.82828 -8.74340 -8.61274 -7.70774 -6.37979 -5.83605 -2.10905 0.16249 0.21624 1.39711 2.49798 2.56326 2.59265 2.73773 3.16594 3.41785 3.58300 3.65174 3.74064 4.01786 4.19850 4.22345 4.22803 4.43106 4.47615 4.60954 4.64296 4.78820 4.82557 4.94162 4.96152 5.06770 5.10013 5.12314 5.22334 5.35148 5.39517 5.46886 5.57520 5.61762 5.64742 5.65490 5.73989 5.88950 5.94664 6.04471 6.13511 6.30739 6.53139 6.77295 7.34737 7.35872 7.84503 8.07877 8.29560 8.79125 9.15956 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.021073 B = 0.001624 C = 0.001545 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1328.415001 B =17232.488799 C =18112.773776 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.526 6.526 2 C 0.535 3.465 3 C -0.152 4.152 4 C 0.133 3.867 5 O -0.398 6.398 6 O -0.612 6.612 7 C 0.242 3.758 8 C -0.125 4.125 9 C -0.084 4.084 10 C -0.107 4.107 11 C -0.095 4.095 12 C -0.079 4.079 13 N -0.620 5.620 14 C 0.103 3.897 15 C -0.146 4.146 16 C 0.139 3.861 17 H 0.104 0.896 18 N -0.719 5.719 19 C 0.608 3.392 20 O -0.499 6.499 21 C -0.042 4.042 22 N -0.501 5.501 23 S 0.428 5.572 24 N -0.590 5.590 25 C 0.380 3.620 26 O -0.630 6.630 27 C 0.103 3.897 28 H 0.097 0.903 29 H 0.100 0.900 30 H 0.096 0.904 31 H 0.345 0.655 32 H 0.162 0.838 33 H 0.158 0.842 34 H 0.150 0.850 35 H 0.159 0.841 36 H 0.072 0.928 37 H 0.071 0.929 38 H 0.092 0.908 39 H 0.082 0.918 40 H 0.406 0.594 41 H 0.074 0.926 42 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.805 28.635 3.208 28.871 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 -0.401 6.401 2 C 0.324 3.676 3 C -0.192 4.192 4 C 0.069 3.931 5 O -0.336 6.336 6 O -0.442 6.442 7 C 0.225 3.775 8 C -0.142 4.142 9 C -0.101 4.101 10 C -0.125 4.125 11 C -0.113 4.113 12 C -0.080 4.080 13 N -0.356 5.356 14 C -0.020 4.020 15 C -0.185 4.185 16 C 0.033 3.967 17 H 0.122 0.878 18 N -0.375 5.375 19 C 0.389 3.611 20 O -0.371 6.371 21 C -0.233 4.233 22 N -0.347 5.347 23 S 0.465 5.535 24 N -0.467 5.467 25 C 0.163 3.837 26 O -0.538 6.538 27 C -0.020 4.020 28 H 0.115 0.885 29 H 0.118 0.882 30 H 0.113 0.887 31 H 0.181 0.819 32 H 0.180 0.820 33 H 0.176 0.824 34 H 0.167 0.833 35 H 0.176 0.824 36 H 0.091 0.909 37 H 0.089 0.911 38 H 0.111 0.889 39 H 0.101 0.899 40 H 0.242 0.758 41 H 0.092 0.908 42 H 0.105 0.895 Dipole moment (debyes) X Y Z Total from point charges 1.380 28.257 3.211 28.472 hybrid contribution -0.223 0.360 0.186 0.463 sum 1.158 28.617 3.397 28.841 Atomic orbital electron populations 1.90752 1.13655 1.86796 1.48918 1.20083 0.87683 0.83917 0.75967 1.22262 0.99556 0.92677 1.04727 1.19991 0.92268 0.86646 0.94239 1.95037 1.63200 1.46572 1.28795 1.93483 1.71427 1.37744 1.41511 1.31020 0.83136 0.90460 0.72892 1.21655 0.96919 0.93690 1.01969 1.21215 0.96784 1.00845 0.91294 1.21478 0.99192 0.93399 0.98419 1.21148 0.95383 0.96593 0.98169 1.23120 0.98144 0.95951 0.90774 1.48384 1.07483 1.05445 1.74317 1.22075 0.80409 0.97620 1.01922 1.23111 0.99434 0.92894 1.03106 1.21968 0.93576 0.80919 1.00282 0.87781 1.45684 1.55120 1.04554 1.32095 1.16983 0.79081 0.82450 0.82549 1.90819 1.38079 1.83256 1.24900 1.22939 1.05701 0.98238 0.96380 1.72138 1.20850 1.21232 1.20527 1.81551 1.45183 0.95091 1.31637 1.77535 1.30018 1.25438 1.13695 1.20859 0.87748 0.84241 0.90862 1.93948 1.46325 1.90686 1.22853 1.22371 0.96655 0.81372 1.01623 0.88453 0.88216 0.88736 0.81920 0.82044 0.82416 0.83261 0.82381 0.90946 0.91093 0.88940 0.89949 0.75817 0.90768 0.89517 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 264. 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 -0.53 -9.48 15.71 -7.28 -0.11 -9.60 16 2 C 0.53 7.32 7.74 -10.98 -0.08 7.24 16 3 C -0.15 -1.50 4.58 -27.88 -0.13 -1.63 16 4 C 0.13 1.53 3.11 -27.97 -0.09 1.45 16 5 O -0.40 -6.71 14.02 -63.05 -0.88 -7.59 16 6 O -0.61 -10.34 18.54 -56.57 -1.05 -11.39 16 7 C 0.24 2.27 10.28 -38.81 -0.40 1.87 16 8 C -0.12 -0.67 10.09 -39.33 -0.40 -1.07 16 9 C -0.08 -0.19 10.04 -39.59 -0.40 -0.59 16 10 C -0.11 -0.21 10.04 -39.48 -0.40 -0.61 16 11 C -0.10 -0.36 10.04 -39.63 -0.40 -0.75 16 12 C -0.08 -0.61 5.56 -104.36 -0.58 -1.19 16 13 N -0.62 -7.54 3.32 -170.38 -0.57 -8.11 16 14 C 0.10 0.97 6.48 -3.06 -0.02 0.95 16 15 C -0.15 -1.71 6.64 -24.90 -0.17 -1.87 16 16 C 0.14 1.95 3.33 -65.66 -0.22 1.73 16 17 H 0.10 1.59 7.73 -51.93 -0.40 1.19 16 18 N -0.72 -12.15 5.23 -52.66 -0.28 -12.42 16 19 C 0.61 13.81 7.81 -12.49 -0.10 13.71 16 20 O -0.50 -13.04 15.47 -13.01 -0.20 -13.25 16 21 C -0.04 -1.05 6.69 -83.92 -0.56 -1.61 16 22 N -0.50 -10.81 10.83 24.02 0.26 -10.55 16 23 S 0.43 8.91 24.20 -107.50 -2.60 6.31 16 24 N -0.59 -16.02 12.18 28.50 0.35 -15.67 16 25 C 0.38 11.25 8.19 -17.48 -0.14 11.11 16 26 O -0.63 -21.75 17.64 -37.36 -0.66 -22.41 16 27 C 0.10 1.33 6.53 -2.41 -0.02 1.32 16 28 H 0.10 0.60 8.14 -51.93 -0.42 0.18 16 29 H 0.10 0.93 8.14 -51.93 -0.42 0.51 16 30 H 0.10 1.14 7.91 -51.93 -0.41 0.73 16 31 H 0.35 5.11 9.30 45.56 0.42 5.53 16 32 H 0.16 0.70 8.06 -52.48 -0.42 0.28 16 33 H 0.16 -0.12 8.06 -52.49 -0.42 -0.54 16 34 H 0.15 -0.12 8.06 -52.49 -0.42 -0.54 16 35 H 0.16 0.22 8.06 -52.48 -0.42 -0.20 16 36 H 0.07 0.54 8.14 -51.93 -0.42 0.12 16 37 H 0.07 0.56 8.14 -51.93 -0.42 0.14 16 38 H 0.09 1.13 8.14 -51.93 -0.42 0.71 16 39 H 0.08 0.95 8.14 -51.93 -0.42 0.53 16 40 H 0.41 6.23 8.01 -40.82 -0.33 5.91 16 41 H 0.07 0.93 8.01 -51.93 -0.42 0.51 16 42 H 0.09 1.19 8.03 -51.93 -0.42 0.78 16 LS Contribution 384.35 15.07 5.79 5.79 Total: -1.00 -43.19 384.35 -9.82 -53.01 By element: Atomic # 1 Polarization: 21.61 SS G_CDS: -5.78 Total: 15.83 kcal Atomic # 6 Polarization: 34.14 SS G_CDS: -4.09 Total: 30.05 kcal Atomic # 7 Polarization: -46.52 SS G_CDS: -0.23 Total: -46.75 kcal Atomic # 8 Polarization: -61.33 SS G_CDS: -2.91 Total: -64.24 kcal Atomic # 16 Polarization: 8.91 SS G_CDS: -2.60 Total: 6.31 kcal Total LS contribution 5.79 Total: 5.79 kcal Total: -43.19 -9.82 -53.01 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. REAL300031665037.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 126.962 kcal (2) G-P(sol) polarization free energy of solvation -43.189 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 83.773 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.817 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.007 kcal (6) G-S(sol) free energy of system = (1) + (5) 73.955 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.24 seconds