Wall clock time and date at job start Mon Jan 13 2020 19:07:55 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 C 1.53006 * 1 3 3 C 1.52999 * 109.46623 * 2 1 4 4 C 1.53006 * 109.46997 * 179.97438 * 3 2 1 5 5 H 1.09005 * 109.46600 * 305.00222 * 4 3 2 6 6 N 1.46500 * 109.46857 * 64.99738 * 4 3 2 7 7 S 1.65600 * 119.99859 * 214.99992 * 6 4 3 8 8 O 1.42100 * 106.40160 * 178.54687 * 7 6 4 9 9 O 1.42103 * 106.40416 * 311.46261 * 7 6 4 10 10 C 1.76198 * 107.21767 * 65.00421 * 7 6 4 11 11 C 1.38236 * 120.00074 * 270.27160 * 10 7 6 12 12 C 1.38237 * 119.99918 * 179.97438 * 11 10 7 13 13 C 1.38237 * 119.99736 * 359.97438 * 12 11 10 14 Xx 1.81002 * 119.99475 * 179.97438 * 13 12 11 15 14 F 7.64900 * 108.84397 * 154.77547 * 2 1 3 16 15 F 1.60999 * 89.99813 * 135.00262 * 14 13 12 17 16 F 1.60993 * 90.00279 * 314.99811 * 14 13 12 18 17 F 1.61010 * 89.99969 * 224.99929 * 14 13 12 19 18 F 1.60997 * 90.00122 * 45.00131 * 14 13 12 20 19 C 1.38227 * 120.00495 * 359.95893 * 13 12 11 21 20 C 1.38238 * 119.99962 * 359.85121 * 20 13 12 22 21 C 1.50693 * 109.47471 * 185.00271 * 4 3 2 23 22 O 1.21929 * 120.00266 * 89.99632 * 22 4 3 24 23 O 1.21925 * 119.99936 * 270.00078 * 22 4 3 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 28 27 H 1.09000 * 109.47050 * 120.00096 * 2 1 3 29 28 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 30 29 H 1.09000 * 109.47486 * 299.99829 * 3 2 1 31 30 H 1.09001 * 109.47362 * 60.00551 * 3 2 1 32 31 H 0.96994 * 119.99951 * 35.00549 * 6 4 3 33 32 H 1.08000 * 120.00068 * 359.97438 * 11 10 7 34 33 H 1.08001 * 119.99694 * 179.97438 * 12 11 10 35 34 H 1.07998 * 120.00682 * 180.02562 * 20 13 12 36 35 H 1.07996 * 120.00333 * 180.02562 * 21 20 13 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 1.5301 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 3.5700 1.4426 0.0006 5 1 3.9329 0.8533 0.8427 6 7 4.0588 0.8587 -1.2509 7 16 5.4425 -0.0512 -1.2551 8 8 5.6267 -0.4951 -2.5923 9 8 6.4179 0.6984 -0.5437 10 6 5.1224 -1.4917 -0.2923 11 6 5.3704 -1.4833 1.0676 12 6 5.1187 -2.6133 1.8231 13 6 4.6185 -3.7515 1.2186 14 9 4.0006 -6.5487 3.0850 15 9 2.8722 -5.4120 1.4660 16 9 5.7072 -5.0507 2.9493 17 9 4.9948 -6.1407 1.0816 18 9 3.5846 -4.3220 3.3338 19 6 4.3692 -3.7595 -0.1409 20 6 4.6172 -2.6282 -0.8958 21 6 4.0722 2.8580 0.1245 22 8 4.2750 3.3387 1.2266 23 8 4.2759 3.5225 -0.8772 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 1.8934 -0.5138 0.8900 28 1 1.8933 -0.5138 -0.8900 29 1 1.6766 1.9564 -0.8900 30 1 1.6767 1.9563 0.8900 31 1 3.5721 1.0051 -2.0770 32 1 5.7608 -0.5940 1.5399 33 1 5.3129 -2.6069 2.8855 34 1 3.9780 -4.6485 -0.6131 35 1 4.4220 -2.6342 -1.9579 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300008038292.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 19:07:55 Heat of formation + Delta-G solvation = 182.657254 kcal Electronic energy + Delta-G solvation = -32563.897849 eV Core-core repulsion = 26891.609660 eV Total energy + Delta-G solvation = -5672.288189 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 19.66 seconds Orbital eigenvalues (eV) -43.79632 -41.62941 -40.74813 -40.13539 -40.12428 -40.05858 -39.99606 -39.59889 -39.13985 -38.73681 -37.80966 -35.30380 -32.63643 -32.39306 -31.21541 -26.78359 -24.25281 -24.16733 -23.09903 -22.79206 -22.10984 -20.15949 -19.94536 -19.38855 -18.83417 -18.79553 -17.89247 -17.11074 -16.40165 -16.33545 -16.15824 -15.79437 -15.35042 -14.95302 -14.65801 -14.51335 -14.09730 -13.93007 -13.89210 -13.86905 -13.47453 -13.44049 -13.13032 -12.95900 -12.86031 -12.72099 -12.23534 -12.12971 -12.07016 -11.73377 -11.42807 -11.02166 -10.97951 -10.69057 -10.61333 -10.50644 -10.30329 -10.09850 -9.96181 -9.82415 -9.63065 -9.27310 -8.65827 -8.52305 -5.63948 -2.79892 -2.03764 -1.04522 -0.74302 -0.35604 -0.21189 0.28322 0.51855 1.62544 1.82007 1.99927 2.16177 2.42537 2.59447 3.27954 3.36561 3.41445 3.54810 3.76587 3.86881 3.93880 4.17296 4.26425 4.30147 4.41627 4.45572 4.52310 4.56081 4.59061 4.61314 4.76577 5.14927 5.25964 5.28105 5.47482 5.49512 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.013751 B = 0.004091 C = 0.003757 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2035.760367 B = 6842.663893 C = 7450.177936 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.157 4.157 2 C -0.136 4.136 3 C -0.120 4.120 4 C 0.240 3.760 5 H 0.272 0.728 6 N -0.883 5.883 7 S 2.702 3.298 8 O -0.883 6.883 9 O -0.895 6.895 10 C -0.718 4.718 11 C 0.037 3.963 12 C -0.175 4.175 13 C 0.478 3.522 14 F -0.279 7.279 15 F -0.576 7.576 16 F -0.601 7.601 17 F -0.599 7.599 18 F -0.580 7.580 19 C -0.181 4.181 20 C 0.055 3.945 21 C 0.540 3.460 22 O -0.247 6.247 23 O -0.247 6.247 24 H 0.046 0.954 25 H 0.072 0.928 26 H 0.092 0.908 27 H 0.079 0.921 28 H 0.105 0.895 29 H 0.177 0.823 30 H 0.170 0.830 31 H 0.486 0.514 32 H 0.237 0.763 33 H 0.135 0.865 34 H 0.126 0.874 35 H 0.227 0.773 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.669 55.117 -25.148 61.067 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 -0.215 4.215 2 C -0.175 4.175 3 C -0.158 4.158 4 C 0.101 3.899 5 H 0.287 0.713 6 N -0.650 5.650 7 S 2.789 3.211 8 O -0.873 6.873 9 O -0.885 6.885 10 C -0.802 4.802 11 C 0.019 3.981 12 C -0.194 4.194 13 C 0.468 3.532 14 F -0.279 7.279 15 F -0.573 7.573 16 F -0.599 7.599 17 F -0.596 7.596 18 F -0.575 7.575 19 C -0.200 4.200 20 C 0.037 3.963 21 C 0.340 3.660 22 O -0.132 6.132 23 O -0.134 6.134 24 H 0.065 0.935 25 H 0.091 0.909 26 H 0.111 0.889 27 H 0.098 0.902 28 H 0.124 0.876 29 H 0.194 0.806 30 H 0.188 0.812 31 H 0.335 0.665 32 H 0.254 0.746 33 H 0.152 0.848 34 H 0.144 0.856 35 H 0.243 0.757 Dipole moment (debyes) X Y Z Total from point charges -6.510 55.993 -25.398 61.828 hybrid contribution -0.589 -3.178 1.633 3.621 sum -7.099 52.816 -23.765 58.350 Atomic orbital electron populations 1.21881 0.92389 1.02646 1.04552 1.22363 0.97816 0.90888 1.06465 1.23892 0.76545 1.01068 1.14306 1.28336 1.00868 0.69101 0.91596 0.71349 1.58861 1.43773 1.41852 1.20481 1.02977 0.72034 0.72282 0.73795 1.93791 1.80295 1.80433 1.32799 1.93801 1.51232 1.69062 1.74361 1.30894 1.22105 1.19711 1.07477 1.21438 0.90299 0.95940 0.90422 1.21901 1.02531 0.90311 1.04686 1.25812 0.87857 0.59511 0.80054 1.99919 1.90465 1.83194 1.54301 1.99891 1.88367 1.96912 1.72144 1.99898 1.68350 1.97790 1.93868 1.99878 1.94730 1.93073 1.71951 1.99882 1.91925 1.94688 1.71002 1.21809 1.05186 1.02966 0.89999 1.21278 0.88499 0.85486 1.01065 1.22786 0.74065 0.79742 0.89425 1.91533 1.58244 1.28969 1.34441 1.91471 1.60421 1.17155 1.44397 0.93463 0.90943 0.88886 0.90176 0.87613 0.80586 0.81226 0.66476 0.74626 0.84757 0.85573 0.75669 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 463. 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 -0.16 0.93 9.91 71.98 0.71 1.65 16 2 C -0.14 1.63 5.82 30.60 0.18 1.81 16 3 C -0.12 2.96 4.80 30.60 0.15 3.11 16 4 C 0.24 -5.30 2.63 44.25 0.12 -5.19 16 5 H 0.27 -7.03 7.21 -2.38 -0.02 -7.04 16 6 N -0.88 18.13 4.59 -172.52 -0.79 17.33 16 7 S 2.70 -14.70 5.65 -56.49 -0.32 -15.02 16 8 O -0.88 0.02 17.28 -128.00 -2.21 -2.19 16 9 O -0.89 1.88 17.05 -128.00 -2.18 -0.31 16 10 C -0.72 -7.71 5.82 22.27 0.13 -7.58 16 11 C 0.04 0.69 8.88 22.27 0.20 0.89 16 12 C -0.18 -8.40 8.62 22.27 0.19 -8.21 16 13 C 0.48 32.27 4.82 22.27 0.11 32.37 16 14 F -0.28 -32.35 16.65 44.97 0.75 -31.60 16 15 F -0.58 -59.36 15.31 44.97 0.69 -58.67 16 16 F -0.60 -64.11 15.31 44.97 0.69 -63.42 16 17 F -0.60 -64.26 15.30 44.97 0.69 -63.57 16 18 F -0.58 -59.23 15.32 44.97 0.69 -58.54 16 19 C -0.18 -9.03 8.62 22.27 0.19 -8.83 16 20 C 0.06 1.18 9.52 22.27 0.21 1.39 16 21 C 0.54 -9.63 7.23 71.23 0.52 -9.12 16 22 O -0.25 2.94 18.00 19.03 0.34 3.28 16 23 O -0.25 3.70 17.59 19.04 0.33 4.04 16 24 H 0.05 0.18 8.14 -2.39 -0.02 0.16 16 25 H 0.07 -0.45 8.14 -2.39 -0.02 -0.47 16 26 H 0.09 -1.07 8.14 -2.39 -0.02 -1.09 16 27 H 0.08 -0.43 8.14 -2.39 -0.02 -0.45 16 28 H 0.11 -1.59 7.75 -2.39 -0.02 -1.61 16 29 H 0.18 -5.78 8.14 -2.39 -0.02 -5.80 16 30 H 0.17 -4.77 8.14 -2.39 -0.02 -4.79 16 31 H 0.49 -14.62 8.84 -96.75 -0.85 -15.48 16 32 H 0.24 0.42 7.62 -2.91 -0.02 0.40 16 33 H 0.13 7.61 7.40 -2.91 -0.02 7.59 16 34 H 0.13 7.54 7.40 -2.91 -0.02 7.51 16 35 H 0.23 1.73 7.62 -2.91 -0.02 1.71 16 Total: -1.00 -286.02 337.42 0.28 -285.74 By element: Atomic # 1 Polarization: -18.26 SS G_CDS: -1.09 Total: -19.35 kcal Atomic # 6 Polarization: -0.43 SS G_CDS: 2.70 Total: 2.28 kcal Atomic # 7 Polarization: 18.13 SS G_CDS: -0.79 Total: 17.33 kcal Atomic # 8 Polarization: 8.54 SS G_CDS: -3.72 Total: 4.82 kcal Atomic # 9 Polarization: -279.30 SS G_CDS: 3.50 Total: -275.79 kcal Atomic # 16 Polarization: -14.70 SS G_CDS: -0.32 Total: -15.02 kcal Total: -286.02 0.28 -285.74 kcal The number of atoms in the molecule is 35 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. REAL300008038292.mol2 36 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 468.392 kcal (2) G-P(sol) polarization free energy of solvation -286.015 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 182.377 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.280 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -285.735 kcal (6) G-S(sol) free energy of system = (1) + (5) 182.657 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.66 seconds