Wall clock time and date at job start Mon Jan 13 2020 22:25:33 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 1.52998 * 1 3 3 C 1.54323 * 109.88255 * 2 1 4 4 C 1.50709 * 110.71935 * 338.86135 * 3 2 1 5 5 O 1.21914 * 120.00309 * 84.60105 * 4 3 2 6 6 O 1.21923 * 119.99394 * 264.60327 * 4 3 2 7 7 C 1.55157 * 102.94570 * 97.22077 * 3 2 1 8 8 C 1.54915 * 101.57990 * 35.50041 * 7 3 2 9 9 N 1.47025 * 109.87931 * 117.80313 * 2 1 3 10 10 S 1.65600 * 125.64519 * 59.50710 * 9 2 1 11 11 O 1.42102 * 106.40408 * 23.53666 * 10 9 2 12 12 O 1.42101 * 106.40190 * 156.45642 * 10 9 2 13 13 C 1.76194 * 107.21851 * 269.99575 * 10 9 2 14 14 C 1.38217 * 119.99864 * 270.27352 * 13 10 9 15 15 C 1.38260 * 119.99713 * 179.97438 * 14 13 10 16 16 C 1.38212 * 120.00330 * 359.97438 * 15 14 13 17 17 C 1.38256 * 119.99597 * 359.97438 * 16 15 14 18 Xx 1.81004 * 119.99684 * 179.97438 * 17 16 15 19 18 F 7.36153 * 24.05095 * 152.89268 * 2 1 3 20 19 F 1.60995 * 90.00298 * 315.00212 * 18 17 16 21 20 F 1.61008 * 89.99889 * 135.00336 * 18 17 16 22 21 F 1.61000 * 89.99780 * 45.00308 * 18 17 16 23 22 F 1.61000 * 90.00220 * 225.00308 * 18 17 16 24 23 C 1.38206 * 120.00455 * 359.81623 * 17 16 15 25 24 H 1.08999 * 109.47527 * 298.46971 * 1 2 3 26 25 H 1.09005 * 109.47426 * 58.47267 * 1 2 3 27 26 H 1.08999 * 109.47228 * 178.47086 * 1 2 3 28 27 H 1.08993 * 109.87315 * 238.82593 * 2 1 3 29 28 H 1.08990 * 110.72062 * 215.76462 * 3 2 1 30 29 H 1.08996 * 111.00846 * 153.57494 * 7 3 2 31 30 H 1.09001 * 111.00651 * 277.42902 * 7 3 2 32 31 H 1.09006 * 110.36019 * 81.82789 * 8 7 3 33 32 H 1.08996 * 110.37022 * 204.15099 * 8 7 3 34 33 H 1.08002 * 120.00129 * 359.97438 * 14 13 10 35 34 H 1.08000 * 119.99852 * 179.97438 * 15 14 13 36 35 H 1.07994 * 120.00043 * 179.97438 * 16 15 14 37 36 H 1.08000 * 120.00235 * 179.97438 * 24 17 16 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 1.5300 0.0000 0.0000 3 6 2.0548 1.4512 0.0000 4 6 0.9998 2.3998 -0.5083 5 8 0.1541 2.8362 0.2537 6 8 0.9920 2.7307 -1.6818 7 6 2.3518 1.7135 1.5001 8 6 2.8567 0.3245 1.9646 9 7 2.0299 -0.6449 1.2230 10 16 1.7159 -2.2023 1.6903 11 8 1.3880 -2.9179 0.5072 12 8 2.7739 -2.5814 2.5599 13 6 0.2533 -2.1674 2.6721 14 6 0.3430 -1.9869 4.0395 15 6 -0.8048 -1.9590 4.8098 16 6 -2.0419 -2.1110 4.2126 17 6 -2.1316 -2.2905 2.8446 18 9 -5.1925 -2.6706 1.3671 19 9 -4.1848 -3.5193 3.2224 20 9 -3.3185 -1.4611 0.9025 21 9 -4.3243 -1.2649 2.9358 22 9 -3.1790 -3.7156 1.1892 23 6 -0.9846 -2.3140 2.0740 24 1 -0.3634 0.4899 0.9034 25 1 -0.3634 0.5374 -0.8760 26 1 -0.3633 -1.0273 -0.0274 27 1 1.9005 -0.5306 -0.8770 28 1 2.9638 1.5326 -0.5958 29 1 3.1269 2.4706 1.6185 30 1 1.4451 1.9981 2.0340 31 1 3.9091 0.1989 1.7098 32 1 2.7087 0.2065 3.0380 33 1 1.3096 -1.8677 4.5062 34 1 -0.7347 -1.8183 5.8784 35 1 -2.9383 -2.0896 4.8144 36 1 -1.0547 -2.4547 1.0055 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007748032.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 22:25:33 Heat of formation + Delta-G solvation = 218.350237 kcal Electronic energy + Delta-G solvation = -35077.040180 eV Core-core repulsion = 29278.073615 eV Total energy + Delta-G solvation = -5798.966566 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 34.99 seconds Orbital eigenvalues (eV) -44.26713 -41.60735 -40.70424 -40.57083 -40.20041 -40.06879 -39.98207 -39.93094 -39.17226 -38.73010 -37.30227 -33.59671 -33.21702 -32.66236 -31.87495 -28.21646 -25.22902 -24.51452 -23.95042 -23.48889 -22.10240 -20.46426 -19.67146 -19.24276 -19.07297 -18.81217 -18.51003 -17.61368 -17.33060 -16.77863 -16.29707 -15.76798 -15.43770 -15.10151 -14.71049 -14.57272 -14.38259 -14.25343 -14.07160 -13.87861 -13.75970 -13.63185 -13.52532 -13.42391 -13.35730 -12.99826 -12.77596 -12.42244 -12.27189 -12.09489 -12.04712 -11.22952 -11.01312 -10.97380 -10.78401 -10.68535 -10.56046 -10.42698 -10.27080 -10.00807 -9.97604 -9.70997 -9.59415 -9.23762 -8.62200 -8.52221 -5.98456 -2.79017 -1.29120 -0.97279 -0.62770 -0.58126 -0.03686 0.45575 1.41098 1.74994 2.09406 2.20511 2.33528 2.76287 2.79598 3.22538 3.31887 3.43477 3.56108 3.60344 3.65527 3.68574 3.72889 3.90523 3.97627 4.12396 4.13735 4.26499 4.28499 4.43746 4.52481 4.59937 4.78652 4.87946 4.89388 4.92736 4.94313 5.37073 5.43941 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.010871 B = 0.004940 C = 0.004068 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2575.100270 B = 5666.799324 C = 6882.007205 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.232 4.232 2 C 0.132 3.868 3 C 0.080 3.920 4 C 0.532 3.468 5 O -0.189 6.189 6 O -0.172 6.172 7 C -0.158 4.158 8 C 0.094 3.906 9 N -0.966 5.966 10 S 2.748 3.252 11 O -0.964 6.964 12 O -0.907 6.907 13 C -0.667 4.667 14 C -0.018 4.018 15 C -0.079 4.079 16 C -0.114 4.114 17 C 0.395 3.605 18 F -0.285 7.285 19 F -0.610 7.610 20 F -0.556 7.556 21 F -0.606 7.606 22 F -0.589 7.589 23 C -0.054 4.054 24 H 0.097 0.903 25 H 0.108 0.892 26 H 0.059 0.941 27 H 0.238 0.762 28 H 0.334 0.666 29 H 0.207 0.793 30 H 0.118 0.882 31 H 0.167 0.833 32 H 0.147 0.853 33 H 0.240 0.760 34 H 0.219 0.781 35 H 0.119 0.881 36 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 56.002 30.488 -4.272 63.906 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 -0.289 4.289 2 C 0.026 3.974 3 C 0.059 3.941 4 C 0.339 3.661 5 O -0.087 6.087 6 O -0.070 6.070 7 C -0.196 4.196 8 C -0.026 4.026 9 N -0.811 5.811 10 S 2.832 3.168 11 O -0.954 6.954 12 O -0.897 6.897 13 C -0.747 4.747 14 C -0.036 4.036 15 C -0.097 4.097 16 C -0.133 4.133 17 C 0.384 3.616 18 F -0.285 7.285 19 F -0.605 7.605 20 F -0.554 7.554 21 F -0.604 7.604 22 F -0.586 7.586 23 C -0.073 4.073 24 H 0.115 0.885 25 H 0.126 0.874 26 H 0.078 0.922 27 H 0.253 0.747 28 H 0.347 0.653 29 H 0.224 0.776 30 H 0.137 0.863 31 H 0.185 0.815 32 H 0.165 0.835 33 H 0.256 0.744 34 H 0.235 0.765 35 H 0.137 0.863 36 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges 55.971 30.050 -4.600 63.695 hybrid contribution -4.816 -0.553 -0.523 4.876 sum 51.156 29.498 -5.123 59.273 Atomic orbital electron populations 1.23442 0.92327 1.07047 1.06073 1.23258 0.92796 0.89760 0.91566 1.29378 0.78827 0.78861 1.07037 1.23104 0.79557 0.76126 0.87270 1.91586 1.20266 1.40409 1.56478 1.91502 1.49426 1.46617 1.19411 1.24629 1.08800 1.01402 0.84772 1.23470 0.98005 0.81716 0.99417 1.59444 1.59343 1.30139 1.32163 1.01070 0.71214 0.71939 0.72539 1.93652 1.84525 1.69378 1.47876 1.93651 1.50105 1.79120 1.66867 1.31797 1.13027 1.18843 1.10985 1.21862 1.01820 0.90593 0.89332 1.22001 0.85770 0.98257 1.03664 1.22283 1.02392 0.97102 0.91483 1.25150 0.52816 0.97807 0.85846 1.99917 1.38036 1.91098 1.99450 1.99886 1.87151 1.85013 1.88446 1.99862 1.78237 1.89128 1.88158 1.99901 1.91548 1.69782 1.99166 1.99892 1.79087 1.95097 1.84572 1.20886 0.87655 0.96575 1.02233 0.88497 0.87362 0.92171 0.74707 0.65253 0.77607 0.86333 0.81543 0.83533 0.74405 0.76477 0.86323 0.84821 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 752. 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 -0.23 -2.65 7.76 71.98 0.56 -2.09 16 2 C 0.13 -1.26 3.40 45.34 0.15 -1.11 16 3 C 0.08 -2.06 3.35 -10.35 -0.03 -2.09 16 4 C 0.53 -8.08 5.17 71.24 0.37 -7.71 16 5 O -0.19 1.01 15.79 19.07 0.30 1.31 16 6 O -0.17 2.14 18.00 19.05 0.34 2.48 16 7 C -0.16 4.18 6.42 31.99 0.21 4.39 16 8 C 0.09 -1.91 6.98 86.86 0.61 -1.31 16 9 N -0.97 5.04 3.41 -484.27 -1.65 3.39 16 10 S 2.75 38.71 5.49 -56.49 -0.31 38.40 16 11 O -0.96 -24.72 16.50 -128.00 -2.11 -26.84 16 12 O -0.91 -10.06 16.87 -128.00 -2.16 -12.22 16 13 C -0.67 -20.12 5.97 22.27 0.13 -19.99 16 14 C -0.02 -0.39 9.52 22.27 0.21 -0.18 16 15 C -0.08 -2.52 10.05 22.27 0.22 -2.30 16 16 C -0.11 -6.76 8.62 22.27 0.19 -6.57 16 17 C 0.39 29.44 4.82 22.27 0.11 29.54 16 18 F -0.29 -33.88 16.66 44.97 0.75 -33.13 16 19 F -0.61 -68.80 15.31 44.97 0.69 -68.12 16 20 F -0.56 -56.92 15.31 44.97 0.69 -56.23 16 21 F -0.61 -65.96 15.32 44.97 0.69 -65.28 16 22 F -0.59 -64.68 15.31 44.97 0.69 -64.00 16 23 C -0.05 -3.00 7.12 22.27 0.16 -2.85 16 24 H 0.10 1.38 7.61 -2.39 -0.02 1.36 16 25 H 0.11 0.78 6.93 -2.38 -0.02 0.76 16 26 H 0.06 1.67 5.30 -2.39 -0.01 1.66 16 27 H 0.24 -4.03 8.14 -2.39 -0.02 -4.05 16 28 H 0.33 -14.40 8.14 -2.39 -0.02 -14.42 16 29 H 0.21 -7.65 8.14 -2.39 -0.02 -7.67 16 30 H 0.12 -2.42 7.24 -2.39 -0.02 -2.43 16 31 H 0.17 -4.85 8.14 -2.38 -0.02 -4.87 16 32 H 0.15 -3.03 8.14 -2.39 -0.02 -3.05 16 33 H 0.24 0.93 7.62 -2.91 -0.02 0.91 16 34 H 0.22 3.92 8.06 -2.91 -0.02 3.89 16 35 H 0.12 8.16 7.40 -2.91 -0.02 8.14 16 36 H 0.13 8.29 5.46 -2.91 -0.02 8.27 16 Total: -1.00 -304.51 329.48 0.55 -303.96 By element: Atomic # 1 Polarization: -11.25 SS G_CDS: -0.24 Total: -11.49 kcal Atomic # 6 Polarization: -15.14 SS G_CDS: 2.89 Total: -12.25 kcal Atomic # 7 Polarization: 5.04 SS G_CDS: -1.65 Total: 3.39 kcal Atomic # 8 Polarization: -31.64 SS G_CDS: -3.63 Total: -35.26 kcal Atomic # 9 Polarization: -290.25 SS G_CDS: 3.50 Total: -286.74 kcal Atomic # 16 Polarization: 38.71 SS G_CDS: -0.31 Total: 38.40 kcal Total: -304.51 0.55 -303.96 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. REAL300007748032.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 522.312 kcal (2) G-P(sol) polarization free energy of solvation -304.515 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 217.797 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.553 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -303.962 kcal (6) G-S(sol) free energy of system = (1) + (5) 218.350 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 34.99 seconds