Wall clock time and date at job start Mon Jan 13 2020 22:45:20 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 O 2 2 C 1.21922 * 1 3 3 O 1.21920 * 119.99871 * 2 1 4 4 C 1.50694 * 120.00233 * 179.72193 * 2 1 3 5 5 H 1.09010 * 110.01539 * 348.93329 * 4 2 1 6 6 C 1.54265 * 110.03807 * 227.54017 * 4 2 1 7 7 C 1.54880 * 104.19768 * 217.10761 * 6 4 2 8 8 C 1.54887 * 102.75270 * 37.93978 * 7 6 4 9 9 C 1.53873 * 110.02959 * 110.31911 * 4 2 1 10 10 H 1.09005 * 110.09060 * 238.55584 * 9 4 2 11 11 N 1.46496 * 110.07140 * 0.02562 * 9 4 2 12 12 S 1.65600 * 120.00275 * 241.08865 * 11 9 4 13 13 O 1.42093 * 106.40495 * 178.53763 * 12 11 9 14 14 O 1.42102 * 106.40174 * 311.45967 * 12 11 9 15 15 C 1.76200 * 107.21455 * 64.99760 * 12 11 9 16 16 C 1.38237 * 119.99913 * 270.27294 * 15 12 11 17 17 C 1.38241 * 119.99865 * 180.02562 * 16 15 12 18 18 C 1.38233 * 120.00025 * 359.97438 * 17 16 15 19 Xx 1.81001 * 119.99933 * 179.97438 * 18 17 16 20 19 F 7.85408 * 27.63806 * 211.37056 * 2 1 3 21 20 F 1.61003 * 90.00059 * 134.99634 * 19 18 17 22 21 F 1.61003 * 89.99941 * 314.99634 * 19 18 17 23 22 F 1.61007 * 89.99710 * 224.99617 * 19 18 17 24 23 F 1.60999 * 90.00129 * 44.99784 * 19 18 17 25 24 C 1.38236 * 119.99978 * 359.95396 * 18 17 16 26 25 C 1.38234 * 120.00073 * 90.00630 * 15 12 11 27 26 H 1.09004 * 110.48516 * 335.78400 * 6 4 2 28 27 H 1.09001 * 110.48645 * 98.42376 * 6 4 2 29 28 H 1.09003 * 110.75971 * 156.25635 * 7 6 4 30 29 H 1.09007 * 110.75740 * 279.62191 * 7 6 4 31 30 H 1.08996 * 110.48768 * 80.73371 * 8 7 6 32 31 H 1.08997 * 110.48601 * 203.38222 * 8 7 6 33 32 H 0.96998 * 119.99880 * 61.08414 * 11 9 4 34 33 H 1.08001 * 120.00137 * 359.97438 * 16 15 12 35 34 H 1.07995 * 119.99961 * 179.97438 * 17 16 15 36 35 H 1.08000 * 120.00012 * 180.02562 * 25 18 17 37 36 H 1.08003 * 120.00100 * 0.19847 * 26 15 12 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 1.0559 0.0000 4 6 1.9727 -1.3050 0.0063 5 1 1.2888 -2.1298 0.2069 6 6 3.0843 -1.2684 1.0754 7 6 4.2594 -2.0423 0.4282 8 6 4.1843 -1.6007 -1.0545 9 6 2.6710 -1.5170 -1.3484 10 1 2.3275 -2.4450 -1.8055 11 7 2.3950 -0.3867 -2.2386 12 16 1.6019 -0.6353 -3.6709 13 8 1.4596 0.6417 -4.2776 14 8 2.2514 -1.7288 -4.3047 15 6 -0.0258 -1.1835 -3.2775 16 6 -0.2838 -2.5336 -3.1306 17 6 -1.5609 -2.9637 -2.8224 18 6 -2.5799 -2.0437 -2.6607 19 9 -5.7387 -3.1108 -1.8966 20 9 -4.3713 -1.4540 -1.1404 21 9 -4.1330 -3.7598 -3.3754 22 9 -4.8564 -1.6009 -3.3602 23 9 -3.6479 -3.6128 -1.1556 24 6 -2.3215 -0.6935 -2.8062 25 6 -1.0435 -0.2631 -3.1103 26 1 3.3759 -0.2397 1.2874 27 1 2.7542 -1.7678 1.9863 28 1 5.2093 -1.7445 0.8722 29 1 4.1100 -3.1183 0.5189 30 1 4.6534 -0.6258 -1.1865 31 1 4.6569 -2.3428 -1.6980 32 1 2.6766 0.5073 -1.9889 33 1 0.5123 -3.2524 -3.2573 34 1 -1.7626 -4.0185 -2.7081 35 1 -3.1175 0.0254 -2.6794 36 1 -0.8418 0.7918 -3.2240 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300007939100.mol2 37 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 22:45:20 Heat of formation + Delta-G solvation = 201.814540 kcal Electronic energy + Delta-G solvation = -34817.262643 eV Core-core repulsion = 29017.579036 eV Total energy + Delta-G solvation = -5799.683607 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 18.19 seconds Orbital eigenvalues (eV) -44.46265 -41.65663 -40.70429 -40.37030 -40.19113 -40.12030 -40.06260 -39.95859 -39.31293 -38.60559 -37.23477 -35.35223 -32.60463 -32.25731 -31.55775 -28.91618 -24.77207 -24.13052 -24.00931 -22.31209 -22.13946 -21.38677 -19.88695 -19.71899 -19.37076 -18.97072 -18.68269 -17.29359 -16.92165 -16.59128 -16.27789 -15.99284 -15.60383 -15.52373 -14.93854 -14.61953 -14.60501 -14.44843 -14.14526 -13.97924 -13.55938 -13.44620 -13.39316 -12.84193 -12.75728 -12.75478 -12.67963 -12.32772 -12.14468 -12.09410 -11.70813 -11.46946 -11.35273 -11.06251 -10.92416 -10.70996 -10.61779 -10.51781 -10.31680 -10.07396 -9.99910 -9.78260 -9.66915 -9.28959 -8.67364 -8.54499 -6.01383 -2.82404 -1.24439 -0.97728 -0.81869 -0.62650 -0.21728 0.29065 1.44270 1.92480 2.05204 2.23678 2.38181 2.86166 2.98704 3.22223 3.29235 3.37821 3.43897 3.56615 3.60958 3.72636 3.79502 3.92595 3.97599 4.01463 4.21298 4.28250 4.34416 4.56013 4.59581 4.68880 4.76616 5.19131 5.23587 5.27835 5.33811 5.43456 5.46044 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013323 B = 0.004208 C = 0.003824 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2101.182673 B = 6652.238042 C = 7320.494630 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.167 6.167 2 C 0.529 3.471 3 O -0.148 6.148 4 C 0.037 3.963 5 H 0.243 0.757 6 C -0.143 4.143 7 C -0.100 4.100 8 C -0.132 4.132 9 C 0.120 3.880 10 H 0.200 0.800 11 N -1.100 6.100 12 S 2.743 3.257 13 O -0.952 6.952 14 O -0.929 6.929 15 C -0.725 4.725 16 C 0.042 3.958 17 C -0.174 4.174 18 C 0.476 3.524 19 F -0.278 7.278 20 F -0.584 7.584 21 F -0.596 7.596 22 F -0.612 7.612 23 F -0.569 7.569 24 C -0.178 4.178 25 C 0.032 3.968 26 H 0.159 0.841 27 H 0.157 0.843 28 H 0.135 0.865 29 H 0.118 0.882 30 H 0.120 0.880 31 H 0.131 0.869 32 H 0.446 0.554 33 H 0.236 0.764 34 H 0.137 0.863 35 H 0.119 0.881 36 H 0.205 0.795 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 62.565 12.659 14.495 65.457 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 -0.064 6.064 2 C 0.334 3.666 3 O -0.048 6.048 4 C 0.014 3.986 5 H 0.259 0.741 6 C -0.179 4.179 7 C -0.137 4.137 8 C -0.171 4.171 9 C 0.012 3.988 10 H 0.217 0.783 11 N -0.868 5.868 12 S 2.825 3.175 13 O -0.942 6.942 14 O -0.918 6.918 15 C -0.804 4.804 16 C 0.025 3.975 17 C -0.193 4.193 18 C 0.466 3.534 19 F -0.278 7.278 20 F -0.582 7.582 21 F -0.592 7.592 22 F -0.609 7.609 23 F -0.567 7.567 24 C -0.197 4.197 25 C 0.014 3.986 26 H 0.176 0.824 27 H 0.175 0.825 28 H 0.153 0.847 29 H 0.136 0.864 30 H 0.139 0.861 31 H 0.149 0.851 32 H 0.289 0.711 33 H 0.253 0.747 34 H 0.155 0.845 35 H 0.137 0.863 36 H 0.222 0.778 Dipole moment (debyes) X Y Z Total from point charges 62.449 13.085 13.592 65.237 hybrid contribution -4.235 -0.059 0.710 4.294 sum 58.214 13.026 14.302 61.345 Atomic orbital electron populations 1.91810 1.08783 1.41400 1.64411 1.23601 0.87159 0.84431 0.71454 1.91401 1.56724 0.90564 1.66109 1.30080 0.94945 0.66534 1.07004 0.74129 1.24396 0.89849 1.06713 0.96951 1.23059 0.96321 1.01613 0.92734 1.23327 0.87208 1.07874 0.98644 1.23807 1.00359 0.91345 0.83250 0.78346 1.56312 1.71710 1.17500 1.41295 1.01229 0.70648 0.73109 0.72467 1.93646 1.85979 1.41704 1.72857 1.93658 1.71739 1.55357 1.71055 1.31734 1.25499 1.01215 1.21995 1.21454 0.92092 0.95164 0.88835 1.21951 0.90991 1.02215 1.04133 1.25664 0.50028 0.90616 0.87116 1.99919 1.51959 1.77150 1.98809 1.99873 1.88987 1.77868 1.91434 1.99885 1.96985 1.76091 1.86228 1.99896 1.93856 1.70352 1.96824 1.99891 1.83177 1.96699 1.76895 1.21700 1.00024 0.93084 1.04864 1.21124 0.85447 1.02270 0.89771 0.82373 0.82545 0.84713 0.86362 0.86133 0.85121 0.71061 0.74739 0.84503 0.86296 0.77787 Number of geometries 1 Number of calculations of the screened coulomb radii 4 The total number of SCF iterations 401. 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 -0.17 -0.56 17.99 19.05 0.34 -0.21 16 2 C 0.53 -5.85 5.82 71.23 0.41 -5.44 16 3 O -0.15 2.02 15.58 19.06 0.30 2.31 16 4 C 0.04 -0.78 3.34 -10.82 -0.04 -0.81 16 5 H 0.24 -5.91 8.14 -2.38 -0.02 -5.93 16 6 C -0.14 4.02 6.32 31.67 0.20 4.22 16 7 C -0.10 2.83 6.91 31.88 0.22 3.05 16 8 C -0.13 3.32 6.54 31.71 0.21 3.52 16 9 C 0.12 -2.33 3.55 45.76 0.16 -2.16 16 10 H 0.20 -4.44 7.67 -2.38 -0.02 -4.46 16 11 N -1.10 12.66 4.13 -166.21 -0.69 11.97 16 12 S 2.74 12.50 5.63 -56.49 -0.32 12.18 16 13 O -0.95 -11.48 17.28 -128.00 -2.21 -13.69 16 14 O -0.93 -6.40 16.84 -128.00 -2.16 -8.56 16 15 C -0.72 -13.70 5.95 22.27 0.13 -13.57 16 16 C 0.04 1.02 9.52 22.27 0.21 1.23 16 17 C -0.17 -8.96 8.62 22.27 0.19 -8.77 16 18 C 0.48 33.94 4.82 22.27 0.11 34.05 16 19 F -0.28 -32.73 16.67 44.97 0.75 -31.98 16 20 F -0.58 -61.72 15.31 44.97 0.69 -61.04 16 21 F -0.60 -64.83 15.31 44.97 0.69 -64.14 16 22 F -0.61 -67.75 15.32 44.97 0.69 -67.06 16 23 F -0.57 -58.58 15.30 44.97 0.69 -57.90 16 24 C -0.18 -9.93 8.62 22.27 0.19 -9.74 16 25 C 0.03 0.96 9.52 22.27 0.21 1.18 16 26 H 0.16 -4.83 7.24 -2.38 -0.02 -4.84 16 27 H 0.16 -4.67 8.14 -2.39 -0.02 -4.69 16 28 H 0.13 -3.95 8.14 -2.39 -0.02 -3.97 16 29 H 0.12 -3.40 8.14 -2.38 -0.02 -3.42 16 30 H 0.12 -3.21 8.05 -2.39 -0.02 -3.23 16 31 H 0.13 -3.19 8.14 -2.39 -0.02 -3.20 16 32 H 0.45 -7.47 7.29 -96.75 -0.71 -8.18 16 33 H 0.24 1.76 7.62 -2.91 -0.02 1.74 16 34 H 0.14 8.05 7.40 -2.91 -0.02 8.03 16 35 H 0.12 7.83 7.40 -2.91 -0.02 7.80 16 36 H 0.21 3.84 7.62 -2.91 -0.02 3.81 16 Total: -1.00 -291.92 335.89 0.04 -291.88 By element: Atomic # 1 Polarization: -19.60 SS G_CDS: -0.94 Total: -20.54 kcal Atomic # 6 Polarization: 4.55 SS G_CDS: 2.22 Total: 6.76 kcal Atomic # 7 Polarization: 12.66 SS G_CDS: -0.69 Total: 11.97 kcal Atomic # 8 Polarization: -16.42 SS G_CDS: -3.73 Total: -20.15 kcal Atomic # 9 Polarization: -285.61 SS G_CDS: 3.50 Total: -282.11 kcal Atomic # 16 Polarization: 12.50 SS G_CDS: -0.32 Total: 12.18 kcal Total: -291.92 0.04 -291.88 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. REAL300007939100.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 493.693 kcal (2) G-P(sol) polarization free energy of solvation -291.922 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 201.771 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.044 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -291.878 kcal (6) G-S(sol) free energy of system = (1) + (5) 201.815 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.19 seconds