Wall clock time and date at job start Mon Jan 13 2020 22:56:10 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 1.31004 * 1 3 3 C 1.50700 * 119.99903 * 2 1 4 4 C 1.50694 * 120.00046 * 179.97438 * 2 1 3 5 5 C 1.52997 * 109.47138 * 95.00086 * 4 2 1 6 6 N 1.46503 * 109.47261 * 64.99840 * 5 4 2 7 7 S 1.65602 * 120.00147 * 214.99815 * 6 5 4 8 8 O 1.42098 * 106.40170 * 178.53960 * 7 6 5 9 9 O 1.42096 * 106.40117 * 311.46165 * 7 6 5 10 10 C 1.76196 * 107.21503 * 64.99965 * 7 6 5 11 11 C 1.38240 * 120.00439 * 270.27406 * 10 7 6 12 12 C 1.38235 * 120.00334 * 180.02562 * 11 10 7 13 13 C 1.38238 * 119.99858 * 359.97002 * 12 11 10 14 Xx 1.80995 * 119.99850 * 179.97438 * 13 12 11 15 14 F 7.66525 * 49.20527 * 304.82103 * 2 1 3 16 15 F 1.61003 * 90.00073 * 135.00298 * 14 13 12 17 16 F 1.61004 * 90.00237 * 315.00465 * 14 13 12 18 17 F 1.61001 * 90.00025 * 225.00419 * 14 13 12 19 18 F 1.61001 * 89.99975 * 45.00419 * 14 13 12 20 19 C 1.38236 * 120.00157 * 359.96488 * 13 12 11 21 20 C 1.38234 * 119.99987 * 359.85187 * 20 13 12 22 21 C 1.50703 * 109.47338 * 185.00016 * 5 4 2 23 22 O 1.21921 * 120.00427 * 89.99590 * 22 5 4 24 23 O 1.21925 * 119.99937 * 270.00221 * 22 5 4 25 24 H 1.08005 * 119.99846 * 180.02562 * 1 2 3 26 25 H 1.07995 * 120.00080 * 359.72973 * 1 2 3 27 26 H 1.08999 * 109.47368 * 89.99743 * 3 2 1 28 27 H 1.08994 * 109.47145 * 210.00597 * 3 2 1 29 28 H 1.09013 * 109.46924 * 329.99925 * 3 2 1 30 29 H 1.09001 * 109.47117 * 214.99917 * 4 2 1 31 30 H 1.08996 * 109.47244 * 335.00122 * 4 2 1 32 31 H 1.08994 * 109.47304 * 304.99937 * 5 4 2 33 32 H 0.96996 * 120.00024 * 35.00280 * 6 5 4 34 33 H 1.08001 * 119.99593 * 359.97438 * 11 10 7 35 34 H 1.08002 * 119.99793 * 179.97438 * 12 11 10 36 35 H 1.07996 * 119.99911 * 180.02562 * 20 13 12 37 36 H 1.07999 * 120.00035 * 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 1.3100 0.0000 0.0000 3 6 2.0635 1.3051 0.0000 4 6 2.0635 -1.3050 0.0006 5 6 2.4274 -1.6845 -1.4362 6 7 3.3630 -0.6970 -1.9801 7 16 3.2904 -0.2816 -3.5815 8 8 4.2898 0.7077 -3.7852 9 8 3.2434 -1.5005 -4.3104 10 6 1.7408 0.5150 -3.8438 11 6 0.6304 -0.2308 -4.1928 12 6 -0.5852 0.3943 -4.3991 13 6 -0.6905 1.7652 -4.2559 14 9 -3.6981 3.3136 -4.7639 15 9 -2.0608 3.4554 -3.1912 16 9 -2.5031 1.7120 -5.8621 17 9 -1.5476 3.7248 -5.3931 18 9 -3.0163 1.4426 -3.6602 19 6 0.4195 2.5109 -3.9056 20 6 1.6342 1.8853 -3.6956 21 6 3.0717 -3.0468 -1.4483 22 8 2.3839 -4.0454 -1.5751 23 8 4.2809 -3.1503 -1.3310 24 1 -0.5400 -0.9354 0.0004 25 1 -0.5400 0.9352 0.0044 26 1 2.2452 1.6198 1.0276 27 1 3.0158 1.1748 -0.5139 28 1 1.4743 2.0648 -0.5139 29 1 2.9742 -1.1985 0.5900 30 1 1.4386 -2.0852 0.4352 31 1 1.5246 -1.7042 -2.0466 32 1 4.0251 -0.2865 -1.4022 33 1 0.7128 -1.3018 -4.3050 34 1 -1.4526 -0.1884 -4.6721 35 1 0.3371 3.5818 -3.7933 36 1 2.5014 2.4679 -3.4216 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 REAL300007961785.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 22:56:10 Heat of formation + Delta-G solvation = 210.708936 kcal Electronic energy + Delta-G solvation = -34599.219876 eV Core-core repulsion = 28799.921958 eV Total energy + Delta-G solvation = -5799.297917 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 21.78 seconds Orbital eigenvalues (eV) -43.46261 -41.60699 -40.77098 -40.21652 -40.14683 -40.04074 -39.93524 -39.72700 -39.16851 -38.40507 -37.79293 -36.45939 -32.66552 -32.40022 -31.83345 -28.47973 -26.86273 -24.25110 -24.17992 -22.92461 -22.13607 -20.63596 -20.00477 -19.46803 -19.13677 -18.72766 -18.40636 -17.77142 -17.07496 -16.41093 -16.29758 -16.17868 -15.80352 -15.61899 -15.09688 -14.93312 -14.64585 -14.33013 -13.94733 -13.87134 -13.74870 -13.52628 -13.41922 -13.16082 -13.05557 -12.94238 -12.81087 -12.74627 -12.48048 -12.11644 -12.04993 -11.43642 -11.02957 -10.99732 -10.69336 -10.63372 -10.50843 -10.33880 -10.31181 -10.12390 -9.94537 -9.83065 -9.61338 -9.25462 -8.65700 -8.53154 -5.60368 -2.80201 -1.98933 -1.06124 -0.75937 -0.24077 -0.07547 0.41998 0.61337 0.80292 1.68111 1.87825 2.14014 2.18416 2.44658 2.62546 3.08630 3.26289 3.34803 3.52836 3.60189 3.74246 4.00846 4.24361 4.27396 4.33416 4.37324 4.48803 4.51857 4.54534 4.58140 4.77362 4.79350 4.87143 4.98040 5.22713 5.24353 5.41826 5.44816 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013678 B = 0.004051 C = 0.003799 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2046.594695 B = 6910.286437 C = 7368.627117 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.056 4.056 2 C -0.121 4.121 3 C -0.158 4.158 4 C -0.080 4.080 5 C 0.228 3.772 6 N -0.912 5.912 7 S 2.701 3.299 8 O -0.889 6.889 9 O -0.901 6.901 10 C -0.719 4.719 11 C 0.035 3.965 12 C -0.173 4.173 13 C 0.481 3.519 14 F -0.282 7.282 15 F -0.561 7.561 16 F -0.611 7.611 17 F -0.602 7.602 18 F -0.573 7.573 19 C -0.177 4.177 20 C 0.053 3.947 21 C 0.543 3.457 22 O -0.289 6.289 23 O -0.292 6.292 24 H 0.157 0.843 25 H 0.098 0.902 26 H 0.119 0.881 27 H 0.108 0.892 28 H 0.056 0.944 29 H 0.187 0.813 30 H 0.187 0.813 31 H 0.245 0.755 32 H 0.481 0.519 33 H 0.232 0.768 34 H 0.135 0.865 35 H 0.128 0.872 36 H 0.224 0.776 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 42.217 -29.276 29.520 59.252 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 -0.096 4.096 2 C -0.125 4.125 3 C -0.214 4.214 4 C -0.117 4.117 5 C 0.093 3.907 6 N -0.675 5.675 7 S 2.788 3.212 8 O -0.879 6.879 9 O -0.891 6.891 10 C -0.803 4.803 11 C 0.017 3.983 12 C -0.192 4.192 13 C 0.470 3.530 14 F -0.282 7.282 15 F -0.559 7.559 16 F -0.609 7.609 17 F -0.600 7.600 18 F -0.568 7.568 19 C -0.196 4.196 20 C 0.035 3.965 21 C 0.347 3.653 22 O -0.178 6.178 23 O -0.181 6.181 24 H 0.175 0.825 25 H 0.116 0.884 26 H 0.137 0.863 27 H 0.126 0.874 28 H 0.075 0.925 29 H 0.204 0.796 30 H 0.204 0.796 31 H 0.261 0.739 32 H 0.330 0.670 33 H 0.248 0.752 34 H 0.152 0.848 35 H 0.146 0.854 36 H 0.241 0.759 Dipole moment (debyes) X Y Z Total from point charges 43.160 -30.166 28.690 59.966 hybrid contribution -3.111 2.189 -0.790 3.885 sum 40.049 -27.977 27.900 56.259 Atomic orbital electron populations 1.25522 0.96522 1.06415 0.81114 1.22045 0.94296 0.94534 1.01657 1.21556 1.01255 0.93060 1.05544 1.22944 1.07938 0.97093 0.83736 1.28879 0.86075 0.67689 1.08018 1.58680 1.38636 1.34348 1.35848 1.02913 0.72169 0.74193 0.71966 1.93775 1.53782 1.59917 1.80411 1.93789 1.85786 1.44128 1.65412 1.30906 1.21255 1.04655 1.23483 1.21386 0.84671 1.02577 0.89674 1.21862 1.02077 0.90912 1.04359 1.25744 0.54921 0.85019 0.87267 1.99920 1.29235 1.99548 1.99476 1.99888 1.83888 1.83820 1.88287 1.99901 1.87479 1.98516 1.74986 1.99878 1.73467 1.90178 1.96441 1.99881 1.78953 1.86460 1.91539 1.21757 0.90124 1.03497 1.04209 1.21240 0.93098 0.92656 0.89520 1.22138 0.87245 0.81917 0.74039 1.91471 1.60954 1.02775 1.62564 1.91411 1.13410 1.48724 1.64592 0.82501 0.88368 0.86311 0.87421 0.92469 0.79599 0.79592 0.73927 0.66969 0.75215 0.84767 0.85447 0.75920 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 457. 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 0.17 13.89 67.78 0.94 1.11 16 2 C -0.12 1.52 5.14 -16.49 -0.08 1.44 16 3 C -0.16 1.55 9.92 71.24 0.71 2.26 16 4 C -0.08 1.93 4.96 29.85 0.15 2.08 16 5 C 0.23 -4.35 2.62 44.24 0.12 -4.24 16 6 N -0.91 15.40 4.02 -172.52 -0.69 14.71 16 7 S 2.70 -6.18 5.65 -56.49 -0.32 -6.50 16 8 O -0.89 -2.16 17.28 -128.00 -2.21 -4.37 16 9 O -0.90 -1.54 17.05 -128.00 -2.18 -3.72 16 10 C -0.72 -8.93 5.82 22.27 0.13 -8.80 16 11 C 0.04 0.70 8.88 22.27 0.20 0.90 16 12 C -0.17 -8.27 8.62 22.27 0.19 -8.07 16 13 C 0.48 31.94 4.82 22.27 0.11 32.05 16 14 F -0.28 -32.36 16.67 44.97 0.75 -31.62 16 15 F -0.56 -56.45 15.30 44.97 0.69 -55.76 16 16 F -0.61 -64.90 15.32 44.97 0.69 -64.21 16 17 F -0.60 -64.13 15.32 44.97 0.69 -63.44 16 18 F -0.57 -57.30 15.31 44.97 0.69 -56.61 16 19 C -0.18 -8.70 8.62 22.27 0.19 -8.50 16 20 C 0.05 1.16 9.52 22.27 0.21 1.38 16 21 C 0.54 -7.48 7.23 71.24 0.52 -6.96 16 22 O -0.29 2.22 18.00 19.05 0.34 2.56 16 23 O -0.29 3.00 17.59 19.04 0.33 3.33 16 24 H 0.16 -1.36 7.99 -2.91 -0.02 -1.38 16 25 H 0.10 0.86 8.04 -2.91 -0.02 0.84 16 26 H 0.12 -1.39 8.14 -2.39 -0.02 -1.41 16 27 H 0.11 -2.03 6.08 -2.39 -0.01 -2.04 16 28 H 0.06 0.04 8.06 -2.38 -0.02 0.02 16 29 H 0.19 -6.02 8.14 -2.39 -0.02 -6.04 16 30 H 0.19 -5.47 7.99 -2.39 -0.02 -5.49 16 31 H 0.25 -5.46 7.21 -2.39 -0.02 -5.48 16 32 H 0.48 -12.74 7.70 -96.75 -0.75 -13.48 16 33 H 0.23 0.99 7.62 -2.91 -0.02 0.96 16 34 H 0.13 7.57 7.40 -2.91 -0.02 7.55 16 35 H 0.13 7.46 7.40 -2.91 -0.02 7.44 16 36 H 0.22 1.90 7.62 -2.91 -0.02 1.87 16 Total: -1.00 -278.78 346.93 1.16 -277.62 By element: Atomic # 1 Polarization: -15.65 SS G_CDS: -0.99 Total: -16.64 kcal Atomic # 6 Polarization: 1.26 SS G_CDS: 3.37 Total: 4.63 kcal Atomic # 7 Polarization: 15.40 SS G_CDS: -0.69 Total: 14.71 kcal Atomic # 8 Polarization: 1.53 SS G_CDS: -3.72 Total: -2.19 kcal Atomic # 9 Polarization: -275.15 SS G_CDS: 3.50 Total: -271.64 kcal Atomic # 16 Polarization: -6.18 SS G_CDS: -0.32 Total: -6.50 kcal Total: -278.78 1.16 -277.62 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. REAL300007961785.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 488.331 kcal (2) G-P(sol) polarization free energy of solvation -278.781 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 209.550 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.159 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -277.622 kcal (6) G-S(sol) free energy of system = (1) + (5) 210.709 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.78 seconds