Wall clock time and date at job start Tue Jan 14 2020 12:08:50 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.52998 * 109.47337 * 89.99861 * 3 2 1 5 5 N 1.46505 * 109.47341 * 180.02562 * 4 3 2 6 6 C 1.34773 * 119.99908 * 180.02562 * 5 4 3 7 7 O 1.21278 * 120.00502 * 0.02562 * 6 5 4 8 8 C 1.50706 * 119.99648 * 179.97438 * 6 5 4 9 Xx 1.80993 * 109.47074 * 179.97438 * 8 6 5 10 9 F 8.93007 * 112.24126 * 44.89451 * 2 1 3 11 10 F 1.60993 * 90.00502 * 315.00373 * 9 8 6 12 11 F 1.61000 * 89.99896 * 135.00189 * 9 8 6 13 12 F 1.61000 * 90.00096 * 45.00531 * 9 8 6 14 13 F 1.60994 * 90.00302 * 225.00284 * 9 8 6 15 14 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 16 15 O 1.21283 * 120.00062 * 180.02562 * 15 2 1 17 16 C 1.50700 * 120.00216 * 0.02562 * 15 2 1 18 17 S 1.80999 * 109.47142 * 180.02562 * 17 15 2 19 18 C 1.76200 * 99.99765 * 179.97438 * 18 17 15 20 19 N 1.30188 * 125.68371 * 0.30879 * 19 18 17 21 20 N 1.40164 * 108.03649 * 179.97438 * 20 19 18 22 21 C 1.34905 * 107.41025 * 359.97438 * 21 20 19 23 22 O 1.21827 * 126.20910 * 179.97438 * 22 21 20 24 23 N 1.34787 * 107.57630 * 359.73349 * 22 21 20 25 24 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 26 25 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 27 26 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 28 27 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 29 28 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 30 29 H 1.08998 * 109.47036 * 299.99480 * 4 3 2 31 30 H 1.08992 * 109.47282 * 59.99942 * 4 3 2 32 31 H 0.97006 * 119.99601 * 359.97438 * 5 4 3 33 32 H 1.09001 * 109.47418 * 300.00485 * 8 6 5 34 33 H 1.09009 * 109.46767 * 59.99951 * 8 6 5 35 34 H 1.09000 * 109.47357 * 300.00116 * 17 15 2 36 35 H 1.08998 * 109.46869 * 60.00030 * 17 15 2 37 36 H 0.97003 * 126.29311 * 179.97438 * 21 20 19 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 2.4525 1.7105 1.4425 5 7 3.1844 2.9796 1.4425 6 6 3.5216 3.5630 2.6096 7 8 3.2196 3.0372 3.6600 8 6 4.2751 4.8682 2.6096 9 9 4.8452 5.8555 5.8339 10 9 3.0541 5.0304 4.6955 11 9 6.0991 5.7513 3.9365 12 9 5.0260 3.8922 4.6956 13 9 4.1272 6.8895 3.9364 14 6 2.1389 -1.1671 0.0005 15 8 3.3518 -1.1671 0.0010 16 6 1.3855 -2.4723 0.0005 17 16 2.5618 -3.8480 0.0020 18 6 1.4417 -5.2081 0.0026 19 7 0.1427 -5.1222 -0.0038 20 7 -0.3784 -6.4234 -0.0013 21 6 0.6665 -7.2766 0.0061 22 8 0.6022 -8.4932 0.0106 23 7 1.7945 -6.5388 0.0022 24 1 -0.3633 -0.0001 -1.0277 25 1 -0.3633 -0.8900 0.5139 26 1 -0.3634 0.8900 0.5138 27 1 3.1499 1.1384 -0.5139 28 1 1.6084 2.0284 -0.5139 29 1 1.5000 1.8409 1.9562 30 1 3.0415 0.9509 1.9563 31 1 3.4269 3.3996 0.6023 32 1 5.2273 4.7381 2.0953 33 1 3.6857 5.6279 2.0960 34 1 0.7585 -2.5299 0.8903 35 1 0.7592 -2.5302 -0.8897 36 1 -1.3177 -6.6657 -0.0044 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300024829987.mol2 37 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 12:08:50 Heat of formation + Delta-G solvation = 251.098295 kcal Electronic energy + Delta-G solvation = -32035.751300 eV Core-core repulsion = 26112.334247 eV Total energy + Delta-G solvation = -5923.417053 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.080 amu Computer time = 21.39 seconds Orbital eigenvalues (eV) -44.24973 -44.08807 -43.89690 -43.81112 -43.19116 -41.60880 -41.38266 -40.84950 -37.37291 -37.33343 -36.00768 -32.73319 -32.31832 -31.26817 -30.08056 -29.02580 -27.34201 -24.22657 -23.32690 -22.26657 -21.71828 -20.39931 -18.92304 -18.67996 -18.20748 -17.76767 -17.49688 -17.32635 -16.74606 -16.47666 -16.33205 -15.80198 -15.68494 -15.48688 -14.97208 -14.82313 -14.59691 -14.52167 -14.45087 -14.42768 -14.20072 -14.05216 -13.98189 -13.75378 -13.72024 -13.60522 -13.59849 -13.43395 -13.34417 -13.24974 -13.15899 -13.14117 -12.97720 -12.42460 -12.22299 -11.64428 -11.59734 -11.57753 -11.13121 -11.04895 -10.86069 -10.71894 -10.53888 -10.23085 -9.85050 -8.95660 -8.39330 -5.00543 -4.53725 -2.79561 0.31320 0.86535 1.04910 1.21451 1.41691 1.51677 1.97775 2.64097 2.85743 2.91989 3.11083 3.21232 3.39882 3.75276 3.99215 4.02506 4.28335 4.39095 4.43581 4.67496 4.71504 4.76360 4.78839 4.98366 5.05074 5.33627 5.46101 5.91633 5.93789 6.09428 6.38006 6.65209 6.93853 7.71168 7.90054 Molecular weight = 366.08amu Principal moments of inertia in cm(-1) A = 0.021952 B = 0.001653 C = 0.001619 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1275.209607 B =16932.780436 C =17294.207667 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.063 3.937 2 N -0.602 5.602 3 C 0.108 3.892 4 C 0.107 3.893 5 N -0.676 5.676 6 C 0.460 3.540 7 O -0.516 6.516 8 C 0.382 3.618 9 F -0.244 7.244 10 F -0.131 7.131 11 F -0.188 7.188 12 F -0.137 7.137 13 F -0.184 7.184 14 C 0.539 3.461 15 O -0.553 6.553 16 C -0.141 4.141 17 S 0.052 5.948 18 C 0.191 3.809 19 N -0.375 5.375 20 N -0.574 5.574 21 C 0.555 3.445 22 O -0.687 6.687 23 N -0.692 5.692 24 H 0.080 0.920 25 H 0.070 0.930 26 H 0.105 0.895 27 H 0.093 0.907 28 H 0.139 0.861 29 H 0.082 0.918 30 H 0.047 0.953 31 H 0.438 0.562 32 H 0.249 0.751 33 H 0.257 0.743 34 H 0.127 0.873 35 H 0.132 0.868 36 H 0.420 0.580 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.092 37.087 -7.431 37.824 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 -0.078 4.078 2 N -0.335 5.335 3 C -0.015 4.015 4 C -0.017 4.017 5 N -0.333 5.333 6 C 0.243 3.757 7 O -0.392 6.392 8 C 0.339 3.661 9 F -0.244 7.244 10 F -0.130 7.130 11 F -0.187 7.187 12 F -0.135 7.135 13 F -0.183 7.183 14 C 0.326 3.674 15 O -0.431 6.431 16 C -0.292 4.292 17 S 0.276 5.724 18 C -0.200 4.200 19 N -0.217 5.217 20 N -0.324 5.324 21 C 0.246 3.754 22 O -0.574 6.574 23 N -0.466 5.466 24 H 0.099 0.901 25 H 0.089 0.911 26 H 0.124 0.876 27 H 0.112 0.888 28 H 0.157 0.843 29 H 0.101 0.899 30 H 0.065 0.935 31 H 0.279 0.721 32 H 0.265 0.735 33 H 0.273 0.727 34 H 0.145 0.855 35 H 0.150 0.850 36 H 0.264 0.736 Dipole moment (debyes) X Y Z Total from point charges 1.434 36.236 -6.762 36.890 hybrid contribution -2.006 -0.990 0.811 2.380 sum -0.572 35.246 -5.951 35.750 Atomic orbital electron populations 1.22247 0.76311 1.05127 1.04133 1.47600 1.08673 1.04355 1.72857 1.21770 1.00066 0.85290 0.94368 1.21849 0.96908 0.83646 0.99326 1.45223 1.57101 1.23557 1.07393 1.20811 0.81842 0.87203 0.85795 1.91094 1.52538 1.63373 1.32208 1.32557 1.10996 0.97193 0.25366 1.99999 1.82411 1.46811 1.95170 1.99921 1.67587 1.47666 1.97799 1.99917 1.70596 1.72170 1.75993 1.99922 1.87928 1.27890 1.97781 1.99917 1.96179 1.46011 1.76156 1.19669 0.87037 0.85093 0.75644 1.90743 1.14741 1.87232 1.50378 1.23651 1.02480 0.93435 1.09661 1.85740 1.03937 0.89093 1.93590 1.26773 0.94621 0.98145 1.00484 1.76819 1.08159 1.00509 1.36246 1.48406 1.09278 1.04249 1.70446 1.19709 0.83950 0.87716 0.84017 1.90638 1.86935 1.12183 1.67658 1.74241 1.25272 1.00327 1.46772 0.90097 0.91098 0.87641 0.88844 0.84267 0.89938 0.93487 0.72101 0.73503 0.72671 0.85479 0.84989 0.73605 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 448. 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 0.06 0.30 10.24 127.77 1.31 1.61 16 2 N -0.60 -6.11 2.87 -846.75 -2.43 -8.55 16 3 C 0.11 0.24 5.52 86.38 0.48 0.72 16 4 C 0.11 0.51 6.00 86.38 0.52 1.03 16 5 N -0.68 2.72 5.56 -463.07 -2.57 0.14 16 6 C 0.46 1.39 7.15 87.66 0.63 2.01 16 7 O -0.52 -9.72 12.46 -3.02 -0.04 -9.76 16 8 C 0.38 -1.98 5.47 71.24 0.39 -1.59 16 9 F -0.24 -8.70 16.66 44.97 0.75 -7.95 16 10 F -0.13 -3.22 13.71 44.97 0.62 -2.60 16 11 F -0.19 -3.65 15.87 44.97 0.71 -2.93 16 12 F -0.14 -3.62 13.71 44.97 0.62 -3.01 16 13 F -0.18 -3.31 15.87 44.97 0.71 -2.60 16 14 C 0.54 11.48 7.69 87.66 0.67 12.15 16 15 O -0.55 -15.63 15.44 -3.04 -0.05 -15.68 16 16 C -0.14 -3.64 4.22 71.24 0.30 -3.34 16 17 S 0.05 2.03 21.45 -56.49 -1.21 0.82 16 18 C 0.19 9.83 8.33 179.50 1.49 11.33 16 19 N -0.37 -18.23 11.98 -56.73 -0.68 -18.91 16 20 N -0.57 -30.31 7.39 -184.37 -1.36 -31.67 16 21 C 0.55 35.34 9.41 179.01 1.68 37.03 16 22 O -0.69 -47.85 18.06 -4.76 -0.09 -47.94 16 23 N -0.69 -43.10 11.63 -323.75 -3.77 -46.87 16 24 H 0.08 0.20 8.14 -2.39 -0.02 0.19 16 25 H 0.07 0.56 6.44 -2.38 -0.02 0.55 16 26 H 0.11 -0.09 8.07 -2.39 -0.02 -0.11 16 27 H 0.09 0.39 7.42 -2.39 -0.02 0.37 16 28 H 0.14 -0.98 8.07 -2.39 -0.02 -1.00 16 29 H 0.08 0.46 8.14 -2.39 -0.02 0.44 16 30 H 0.05 0.67 8.14 -2.39 -0.02 0.65 16 31 H 0.44 -6.81 8.47 -92.70 -0.79 -7.60 16 32 H 0.25 -4.27 7.65 -2.39 -0.02 -4.29 16 33 H 0.26 -4.93 7.65 -2.38 -0.02 -4.95 16 34 H 0.13 3.11 7.40 -2.40 -0.02 3.09 16 35 H 0.13 3.09 8.11 -2.40 -0.02 3.07 16 36 H 0.42 18.97 8.96 -213.28 -1.91 17.06 16 Total: -1.00 -124.88 349.38 -4.21 -129.09 By element: Atomic # 1 Polarization: 10.38 SS G_CDS: -2.90 Total: 7.47 kcal Atomic # 6 Polarization: 53.47 SS G_CDS: 7.47 Total: 60.94 kcal Atomic # 7 Polarization: -95.04 SS G_CDS: -10.81 Total: -105.85 kcal Atomic # 8 Polarization: -73.21 SS G_CDS: -0.17 Total: -73.38 kcal Atomic # 9 Polarization: -22.50 SS G_CDS: 3.41 Total: -19.09 kcal Atomic # 16 Polarization: 2.03 SS G_CDS: -1.21 Total: 0.82 kcal Total: -124.88 -4.21 -129.09 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. REAL300024829987.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 380.190 kcal (2) G-P(sol) polarization free energy of solvation -124.879 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 255.311 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.212 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.092 kcal (6) G-S(sol) free energy of system = (1) + (5) 251.098 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.39 seconds