Wall clock time and date at job start Wed Jan 15 2020 12:11:57 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 1.21600 * 1 3 3 C 1.47503 * 120.00085 * 2 1 4 4 N 1.31181 * 122.57831 * 185.54102 * 3 2 1 5 5 S 1.56196 * 108.93435 * 179.97438 * 4 3 2 6 6 N 1.69341 * 97.40046 * 359.97438 * 5 4 3 7 7 C 1.30917 * 106.29770 * 359.97438 * 6 5 4 8 8 O 1.35788 * 123.73868 * 179.97438 * 7 6 5 9 9 N 1.34781 * 119.99372 * 180.02562 * 2 1 3 10 10 C 1.48209 * 119.97744 * 5.61861 * 9 2 1 11 11 C 1.47139 * 110.34564 * 102.46269 * 10 9 2 12 12 C 1.53797 * 111.83862 * 58.29858 * 11 10 9 13 13 N 1.43460 * 107.96356 * 281.67385 * 12 11 10 14 14 C 1.34778 * 118.93745 * 273.63169 * 13 12 11 15 15 O 1.21549 * 120.00237 * 6.16496 * 14 13 12 16 16 C 1.47868 * 119.99937 * 186.17039 * 14 13 12 17 17 C 1.39723 * 120.12317 * 214.94665 * 16 14 13 18 18 C 1.38061 * 120.22897 * 179.77822 * 17 16 14 19 19 C 1.38143 * 120.26845 * 0.48495 * 18 17 16 20 20 C 1.39603 * 119.89337 * 359.76716 * 19 18 17 21 21 C 1.38841 * 120.25730 * 359.97438 * 20 19 18 22 Xx 1.57051 * 106.89745 * 179.97438 * 20 19 18 23 22 O 1.42004 * 126.47562 * 180.02562 * 22 20 19 24 23 O 1.42092 * 107.05205 * 0.02562 * 22 20 19 25 24 C 1.42644 * 108.81582 * 359.97438 * 24 22 20 26 25 C 1.48856 * 122.12367 * 93.65228 * 13 12 11 27 26 C 1.43618 * 119.96403 * 185.34053 * 9 2 1 28 27 H 1.09000 * 109.32616 * 222.73715 * 10 9 2 29 28 H 1.09001 * 109.32222 * 342.19590 * 10 9 2 30 29 H 1.09001 * 109.00672 * 178.90522 * 11 10 9 31 30 H 1.09000 * 109.00849 * 297.77091 * 11 10 9 32 31 H 1.09005 * 109.76230 * 41.28768 * 12 11 10 33 32 H 1.09004 * 109.76357 * 162.05431 * 12 11 10 34 33 H 1.08003 * 119.88188 * 0.02562 * 17 16 14 35 34 H 1.08000 * 119.86643 * 180.25765 * 18 17 16 36 35 H 1.08002 * 120.20218 * 179.97438 * 21 20 19 37 36 H 0.96698 * 113.99708 * 180.02562 * 23 22 20 38 37 H 1.09004 * 109.50047 * 240.01020 * 25 24 22 39 38 H 1.09000 * 109.46131 * 119.96855 * 25 24 22 40 39 H 1.08996 * 109.48159 * 80.58086 * 26 13 12 41 40 H 1.09001 * 109.47942 * 200.60266 * 26 13 12 42 41 H 1.08997 * 108.87961 * 31.47295 * 27 9 2 43 42 H 1.09003 * 108.87365 * 149.90535 * 27 9 2 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 1.2160 0.0000 0.0000 3 6 1.9535 1.2774 0.0000 4 7 3.2595 1.3390 -0.1067 5 16 3.7009 2.8369 -0.0718 6 7 2.1577 3.5152 0.0896 7 6 1.3161 2.5126 0.1113 8 8 -0.0286 2.6591 0.2311 9 7 1.8898 -1.1673 -0.0005 10 6 1.1534 -2.4473 -0.1268 11 6 1.2706 -2.9720 -1.4965 12 6 2.7380 -3.1920 -1.9012 13 7 3.2987 -1.9166 -2.2432 14 6 3.1563 -1.4583 -3.5027 15 8 2.4668 -2.0675 -4.2969 16 6 3.8391 -0.2142 -3.9183 17 6 3.2259 0.6521 -4.8270 18 6 3.8594 1.8165 -5.2130 19 6 5.1082 2.1289 -4.7118 20 6 5.7306 1.2665 -3.8074 21 6 5.0991 0.0959 -3.4091 22 8 8.0872 1.3761 -2.5548 23 8 7.2146 3.1268 -4.1697 24 6 6.0295 3.2968 -4.9451 25 6 4.0329 -1.0833 -1.2522 26 6 3.3213 -1.1693 0.1153 27 1 1.5675 -3.1723 0.5739 28 1 0.1017 -2.2830 0.1078 29 1 0.7387 -3.9213 -1.5597 30 1 0.8152 -2.2634 -2.1882 31 1 3.2895 -3.6252 -1.0667 32 1 2.7868 -3.8590 -2.7620 33 1 2.2513 0.4121 -5.2257 34 1 3.3783 2.4840 -5.9126 35 1 5.5816 -0.5708 -2.7098 36 1 8.8786 1.9240 -2.4620 37 1 6.2906 3.3491 -6.0021 38 1 5.5301 4.2189 -4.6477 39 1 5.0550 -1.4495 -1.1556 40 1 4.0485 -0.0468 -1.5892 41 1 3.6273 -0.3165 0.7211 42 1 3.6332 -2.0855 0.6168 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 No. of singly occupied orbitals= 1 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) 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300031698134.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:11:57 Heat of formation + Delta-G solvation = 61.061259 kcal Electronic energy + Delta-G solvation = -36346.107186 eV Core-core repulsion = 31461.391289 eV Total energy + Delta-G solvation = -4884.715897 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 18.41 seconds Orbital eigenvalues (eV) -42.38087 -41.49676 -40.34288 -39.50823 -38.16536 -36.30720 -35.79679 -35.06412 -34.12900 -33.22196 -32.77568 -32.14292 -32.01818 -29.81178 -28.45622 -27.19966 -26.57755 -24.64453 -24.04870 -23.73213 -22.61542 -21.44978 -20.65088 -20.11883 -19.74124 -18.60607 -18.23801 -17.78479 -17.36767 -17.07376 -16.93177 -16.66789 -16.37933 -15.99194 -15.89636 -15.74952 -15.46841 -15.37427 -15.15029 -14.96039 -14.73001 -14.62274 -14.28499 -14.21573 -14.06430 -13.95434 -13.76536 -13.33725 -13.02909 -12.85323 -12.77940 -12.26654 -12.21734 -12.06887 -11.97545 -11.64991 -11.36259 -11.09708 -11.00725 -10.94092 -10.86893 -10.55095 -10.18723 -10.02580 -9.95582 -9.86170 -9.64358 -8.57858 -6.89377 -3.14502 -0.92762 -0.62027 -0.44814 0.75907 1.21995 1.30457 1.54720 1.63565 1.98713 2.09249 2.47392 2.71578 2.76263 3.05520 3.28051 3.33035 3.63291 3.69075 3.82009 3.88754 3.92455 4.02956 4.09769 4.17488 4.30519 4.32736 4.43611 4.44906 4.47960 4.52204 4.60285 4.60502 4.66053 4.68182 4.69721 4.82373 4.90941 4.94955 4.97483 5.21949 5.36394 5.47717 5.66699 5.98504 6.15597 6.31474 6.43471 6.79654 7.10891 7.18317 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.008186 B = 0.005388 C = 0.004066 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3419.577896 B = 5195.727843 C = 6885.494926 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.558 6.558 2 C 0.596 3.404 3 C -0.075 4.075 4 N -0.449 5.449 5 S 0.478 5.522 6 N -0.638 5.638 7 C 0.357 3.643 8 O -0.734 6.734 9 N -0.586 5.586 10 C 0.115 3.885 11 C -0.149 4.149 12 C 0.120 3.880 13 N -0.589 5.589 14 C 0.559 3.441 15 O -0.547 6.547 16 C -0.102 4.102 17 C -0.046 4.046 18 C -0.076 4.076 19 C -0.047 4.047 20 C 0.252 3.748 21 C -0.087 4.087 22 O -0.632 6.632 23 O -0.497 6.497 24 C 0.077 3.923 25 C 0.077 3.923 26 C 0.095 3.905 27 H 0.121 0.879 28 H 0.064 0.936 29 H 0.113 0.887 30 H 0.027 0.973 31 H 0.124 0.876 32 H 0.091 0.909 33 H 0.172 0.828 34 H 0.215 0.785 35 H 0.191 0.809 36 H 0.354 0.646 37 H 0.103 0.897 38 H 0.089 0.911 39 H 0.123 0.877 40 H 0.079 0.921 41 H 0.099 0.901 42 H 0.122 0.878 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.646 -14.061 -8.747 20.245 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 -0.434 6.434 2 C 0.380 3.620 3 C -0.264 4.264 4 N -0.298 5.298 5 S 0.519 5.481 6 N -0.511 5.511 7 C 0.141 3.859 8 O -0.646 6.646 9 N -0.320 5.320 10 C -0.005 4.005 11 C -0.189 4.189 12 C -0.002 4.002 13 N -0.319 5.319 14 C 0.346 3.654 15 O -0.426 6.426 16 C -0.106 4.106 17 C -0.064 4.064 18 C -0.093 4.093 19 C -0.048 4.048 20 C 0.240 3.760 21 C -0.105 4.105 22 O -0.465 6.465 23 O -0.441 6.441 24 C -0.004 4.004 25 C -0.045 4.045 26 C -0.030 4.030 27 H 0.139 0.861 28 H 0.083 0.917 29 H 0.131 0.869 30 H 0.046 0.954 31 H 0.142 0.858 32 H 0.109 0.891 33 H 0.190 0.810 34 H 0.232 0.768 35 H 0.208 0.792 36 H 0.190 0.810 37 H 0.120 0.880 38 H 0.106 0.894 39 H 0.140 0.860 40 H 0.098 0.902 41 H 0.116 0.884 42 H 0.140 0.860 Dipole moment (debyes) X Y Z Total from point charges 11.430 -13.868 -9.096 20.142 hybrid contribution -0.633 0.443 0.613 0.986 sum 10.797 -13.426 -8.483 19.204 Atomic orbital electron populations 1.90770 1.15023 1.86757 1.50877 1.17225 0.85792 0.82696 0.76244 1.22515 0.88759 0.97773 1.17325 1.72562 1.15046 1.25517 1.16661 1.81506 1.16473 0.90375 1.59789 1.77141 1.01611 1.28544 1.43795 1.21173 0.92487 0.86663 0.85598 1.93857 1.06705 1.91830 1.72239 1.47438 1.07783 1.04788 1.71950 1.20945 0.97862 0.83309 0.98432 1.21465 0.98751 1.02482 0.96164 1.21380 0.92404 0.83315 1.03127 1.47832 1.54637 1.20471 1.08988 1.18052 0.80625 0.83721 0.82961 1.90808 1.40153 1.58393 1.53258 1.19955 0.91656 0.98193 1.00764 1.21927 1.01124 0.91432 0.91935 1.21458 0.89814 0.97568 1.00476 1.23399 0.94626 0.94614 0.92171 1.30281 0.54016 0.95773 0.95887 1.22051 0.92198 0.95756 1.00500 1.93456 1.38729 1.44371 1.69965 1.94972 1.33879 1.50800 1.64445 1.21002 0.87844 0.92898 0.98661 1.23582 0.96513 0.95572 0.88883 1.21912 0.78515 1.05858 0.96722 0.86099 0.91736 0.86904 0.95360 0.85833 0.89076 0.81010 0.76796 0.79174 0.80990 0.88012 0.89413 0.85976 0.90240 0.88388 0.86017 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 208. 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 -0.56 -31.72 15.16 13.32 0.20 -31.51 16 2 C 0.60 27.71 7.64 86.69 0.66 28.37 16 3 C -0.08 -3.72 6.43 41.98 0.27 -3.45 16 4 N -0.45 -17.42 5.71 -77.89 -0.44 -17.86 16 5 S 0.48 19.30 24.20 -56.49 -1.37 17.93 16 6 N -0.64 -35.58 12.18 -177.25 -2.16 -37.74 16 7 C 0.36 22.01 8.18 85.12 0.70 22.71 16 8 O -0.73 -54.96 17.65 -73.82 -1.30 -56.26 16 9 N -0.59 -18.18 2.47 -836.00 -2.06 -20.25 16 10 C 0.11 2.72 5.73 84.23 0.48 3.20 16 11 C -0.15 -3.12 5.62 29.04 0.16 -2.96 16 12 C 0.12 1.91 5.29 87.21 0.46 2.37 16 13 N -0.59 -12.19 2.50 -822.20 -2.06 -14.25 16 14 C 0.56 13.88 7.06 86.79 0.61 14.50 16 15 O -0.55 -16.21 16.24 -3.87 -0.06 -16.27 16 16 C -0.10 -2.26 5.14 -20.09 -0.10 -2.37 16 17 C -0.05 -0.88 9.60 22.59 0.22 -0.66 16 18 C -0.08 -1.15 10.02 22.21 0.22 -0.93 16 19 C -0.05 -0.96 6.31 -19.60 -0.12 -1.09 16 20 C 0.25 6.27 10.26 22.74 0.23 6.50 16 21 C -0.09 -1.84 7.50 22.69 0.17 -1.67 16 22 O -0.63 -22.31 18.54 -128.57 -2.38 -24.69 16 23 O -0.50 -17.07 15.05 -128.57 -1.93 -19.01 16 24 C 0.08 1.76 7.74 71.20 0.55 2.31 16 25 C 0.08 1.53 4.66 86.40 0.40 1.93 16 26 C 0.10 2.13 4.72 87.39 0.41 2.54 16 27 H 0.12 1.71 8.06 -2.39 -0.02 1.69 16 28 H 0.06 1.95 7.08 -2.39 -0.02 1.94 16 29 H 0.11 1.70 8.14 -2.39 -0.02 1.69 16 30 H 0.03 0.86 7.75 -2.39 -0.02 0.84 16 31 H 0.12 1.02 7.58 -2.38 -0.02 1.01 16 32 H 0.09 1.45 7.50 -2.38 -0.02 1.43 16 33 H 0.17 3.02 8.00 -2.91 -0.02 3.00 16 34 H 0.22 1.45 8.06 -2.91 -0.02 1.43 16 35 H 0.19 3.34 5.61 -2.91 -0.02 3.32 16 36 H 0.35 10.69 9.30 -74.06 -0.69 10.00 16 37 H 0.10 1.75 8.14 -2.38 -0.02 1.73 16 38 H 0.09 1.83 8.14 -2.39 -0.02 1.81 16 39 H 0.12 1.48 7.26 -2.39 -0.02 1.47 16 40 H 0.08 2.01 3.55 -2.39 -0.01 2.00 16 41 H 0.10 2.66 5.41 -2.39 -0.01 2.65 16 42 H 0.12 1.56 7.73 -2.39 -0.02 1.54 16 Total: -1.00 -101.87 358.95 -9.20 -111.07 By element: Atomic # 1 Polarization: 38.49 SS G_CDS: -0.96 Total: 37.54 kcal Atomic # 6 Polarization: 65.98 SS G_CDS: 5.33 Total: 71.31 kcal Atomic # 7 Polarization: -83.37 SS G_CDS: -6.72 Total: -90.10 kcal Atomic # 8 Polarization: -142.26 SS G_CDS: -5.48 Total: -147.74 kcal Atomic # 16 Polarization: 19.30 SS G_CDS: -1.37 Total: 17.93 kcal Total: -101.87 -9.20 -111.07 kcal The number of atoms in the molecule is 42 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. REAL300031698134.mol2 43 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 172.131 kcal (2) G-P(sol) polarization free energy of solvation -101.870 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 70.262 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.200 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -111.070 kcal (6) G-S(sol) free energy of system = (1) + (5) 61.061 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.41 seconds