Wall clock time and date at job start Wed Jan 15 2020 11:29:19 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 1.53004 * 1 3 3 N 1.46498 * 109.46973 * 2 1 4 4 C 1.34771 * 120.00152 * 276.93582 * 3 2 1 5 5 O 1.21600 * 119.99999 * 176.09902 * 4 3 2 6 6 C 1.47510 * 120.00117 * 356.09270 * 4 3 2 7 7 N 1.31178 * 122.57699 * 6.15339 * 6 4 3 8 8 S 1.56194 * 108.93444 * 179.97438 * 7 6 4 9 9 N 1.69345 * 97.40132 * 359.97438 * 8 7 6 10 10 C 1.30923 * 106.29604 * 359.73110 * 9 8 7 11 11 O 1.35796 * 123.73944 * 180.22351 * 10 9 8 12 12 C 1.46503 * 119.99772 * 96.94025 * 3 2 1 13 13 H 1.09003 * 109.47252 * 179.97438 * 12 3 2 14 14 C 1.52993 * 109.47551 * 59.99610 * 12 3 2 15 15 C 1.53002 * 109.47051 * 299.99607 * 12 3 2 16 16 N 1.46501 * 109.46989 * 305.00366 * 15 12 3 17 17 C 1.34782 * 120.00321 * 179.97438 * 16 15 12 18 18 O 1.21556 * 119.99349 * 359.97438 * 17 16 15 19 19 C 1.47853 * 120.00522 * 179.97438 * 17 16 15 20 20 C 1.39718 * 120.12348 * 0.02562 * 19 17 16 21 21 C 1.38066 * 120.22913 * 180.02562 * 20 19 17 22 22 C 1.38139 * 120.27020 * 0.02562 * 21 20 19 23 23 C 1.39593 * 119.89312 * 359.97392 * 22 21 20 24 24 C 1.38845 * 120.25679 * 359.97438 * 23 22 21 25 Xx 1.57060 * 106.90159 * 180.02562 * 23 22 21 26 25 O 1.41990 * 126.47649 * 179.97438 * 25 23 22 27 26 O 1.42091 * 107.04412 * 0.22403 * 25 23 22 28 27 C 1.42642 * 108.81926 * 359.63354 * 27 25 23 29 28 H 1.08996 * 109.46688 * 179.97438 * 1 2 3 30 29 H 1.08991 * 109.47001 * 299.99897 * 1 2 3 31 30 H 1.09003 * 109.46809 * 59.99877 * 1 2 3 32 31 H 1.08996 * 109.47430 * 239.99958 * 2 1 3 33 32 H 1.09003 * 109.46809 * 120.00123 * 2 1 3 34 33 H 1.08999 * 109.47474 * 180.02562 * 14 12 3 35 34 H 1.09003 * 109.47161 * 300.00446 * 14 12 3 36 35 H 1.09007 * 109.46947 * 59.99823 * 14 12 3 37 36 H 1.08997 * 109.47442 * 185.00277 * 15 12 3 38 37 H 1.08998 * 109.47200 * 65.00042 * 15 12 3 39 38 H 0.97007 * 120.00453 * 359.97438 * 16 15 12 40 39 H 1.07998 * 119.88743 * 359.97438 * 20 19 17 41 40 H 1.08008 * 119.86428 * 179.97438 * 21 20 19 42 41 H 1.08005 * 120.19899 * 180.02562 * 24 23 22 43 42 H 0.96702 * 113.99946 * 180.02562 * 26 25 23 44 43 H 1.09006 * 109.68900 * 240.27098 * 28 27 25 45 44 H 1.09008 * 109.27647 * 120.23417 * 28 27 25 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 7 2.0183 1.3812 0.0000 4 6 2.1101 2.0635 -1.1586 5 8 2.4475 3.2318 -1.1511 6 6 1.8013 1.3932 -2.4358 7 7 1.3208 0.1740 -2.4955 8 16 1.1134 -0.2161 -3.9936 9 7 1.6574 1.2358 -4.6746 10 6 1.9907 2.0094 -3.6723 11 8 2.4726 3.2703 -3.8206 12 6 2.4070 2.0207 1.2595 13 1 2.7420 3.0390 1.0618 14 6 3.5443 1.2266 1.9050 15 6 1.2060 2.0533 2.2068 16 7 0.0775 2.7098 1.5422 17 6 -1.0958 2.8528 2.1899 18 8 -1.2176 2.4366 3.3255 19 6 -2.2346 3.5158 1.5194 20 6 -2.0975 3.9947 0.2140 21 6 -3.1593 4.6147 -0.4141 22 6 -4.3647 4.7667 0.2432 23 6 -4.5107 4.2914 1.5476 24 6 -3.4490 3.6656 2.1871 25 8 -6.5713 4.3176 3.2470 26 8 -6.6103 5.2728 0.8974 27 6 -5.6729 5.3860 -0.1718 28 1 -0.3632 -1.0277 -0.0005 29 1 -0.3633 0.5138 0.8899 30 1 -0.3633 0.5139 -0.8900 31 1 1.8934 -0.5138 -0.8899 32 1 1.8933 -0.5139 0.8900 33 1 3.8331 1.7021 2.8423 34 1 3.2097 0.2082 2.1027 35 1 4.3999 1.2034 1.2301 36 1 1.4689 2.6070 3.1081 37 1 0.9269 1.0343 2.4749 38 1 0.1746 3.0416 0.6358 39 1 -1.1575 3.8802 -0.3053 40 1 -3.0467 4.9830 -1.4231 41 1 -3.5631 3.2978 3.1961 42 1 -7.4918 4.6027 3.3277 43 1 -5.5172 6.4374 -0.4138 44 1 -6.0608 4.8649 -1.0471 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300031293272.mol2 45 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 11:29:19 Heat of formation + Delta-G solvation = 38.091185 kcal Electronic energy + Delta-G solvation = -35286.184335 eV Core-core repulsion = 30373.160903 eV Total energy + Delta-G solvation = -4913.023433 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.123 amu Computer time = 13.51 seconds Orbital eigenvalues (eV) -42.07270 -41.54349 -40.28141 -39.51114 -37.80462 -36.74330 -35.82118 -34.63825 -33.47677 -33.00100 -32.20199 -31.93540 -31.78230 -30.77100 -28.37603 -27.22835 -26.67132 -24.38635 -24.03219 -23.85685 -23.24413 -21.47559 -21.07021 -20.01407 -19.67722 -19.19772 -17.98732 -17.83252 -17.46473 -17.25461 -16.67657 -16.61241 -16.51415 -16.05536 -15.84228 -15.54091 -15.34618 -15.25075 -15.03407 -14.88890 -14.63092 -14.54330 -14.40337 -14.29953 -13.99673 -13.78799 -13.71194 -13.33431 -13.22375 -13.14707 -12.94903 -12.66122 -12.56110 -12.10593 -11.82060 -11.70100 -11.63256 -11.42599 -11.00084 -10.90382 -10.85204 -10.81188 -10.42573 -10.29777 -10.14300 -9.76252 -9.70585 -9.44608 -8.46448 -6.72956 -3.05558 -1.09491 -0.68202 -0.31271 0.89169 1.18318 1.40440 1.64083 1.67585 2.00981 2.04883 2.54891 2.57894 2.67603 3.11421 3.15771 3.25574 3.50504 3.63112 3.84502 4.01868 4.09976 4.11513 4.15290 4.16464 4.21568 4.23447 4.26308 4.35432 4.49481 4.52494 4.58592 4.59779 4.71445 4.76535 4.77170 4.86014 4.89013 4.98939 5.03618 5.08508 5.20809 5.31352 5.46150 5.73764 6.11424 6.21693 6.49639 6.78122 7.15049 7.20627 7.25772 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.009277 B = 0.003124 C = 0.002639 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3017.434229 B = 8961.026982 C =10606.100665 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.152 4.152 2 C 0.100 3.900 3 N -0.589 5.589 4 C 0.603 3.397 5 O -0.548 6.548 6 C -0.076 4.076 7 N -0.447 5.447 8 S 0.475 5.525 9 N -0.644 5.644 10 C 0.358 3.642 11 O -0.730 6.730 12 C 0.124 3.876 13 H 0.093 0.907 14 C -0.152 4.152 15 C 0.115 3.885 16 N -0.700 5.700 17 C 0.562 3.438 18 O -0.555 6.555 19 C -0.076 4.076 20 C -0.063 4.063 21 C -0.022 4.022 22 C -0.079 4.079 23 C 0.272 3.728 24 C -0.078 4.078 25 O -0.987 6.987 26 O -0.401 6.401 27 C 0.080 3.920 28 H 0.074 0.926 29 H 0.054 0.946 30 H 0.039 0.961 31 H 0.096 0.904 32 H 0.100 0.900 33 H 0.094 0.906 34 H 0.079 0.921 35 H 0.053 0.947 36 H 0.097 0.903 37 H 0.088 0.912 38 H 0.407 0.593 39 H 0.173 0.827 40 H 0.236 0.764 41 H 0.159 0.841 42 H 0.282 0.718 43 H 0.242 0.758 44 H 0.245 0.755 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.725 -3.050 3.109 4.685 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 -0.210 4.210 2 C -0.023 4.023 3 N -0.324 5.324 4 C 0.387 3.613 5 O -0.424 6.424 6 C -0.265 4.265 7 N -0.295 5.295 8 S 0.516 5.484 9 N -0.517 5.517 10 C 0.142 3.858 11 O -0.643 6.643 12 C 0.020 3.980 13 H 0.111 0.889 14 C -0.210 4.210 15 C -0.009 4.009 16 N -0.352 5.352 17 C 0.349 3.651 18 O -0.435 6.435 19 C -0.079 4.079 20 C -0.081 4.081 21 C -0.038 4.038 22 C -0.081 4.081 23 C 0.259 3.741 24 C -0.097 4.097 25 O -0.802 6.802 26 O -0.343 6.343 27 C -0.002 4.002 28 H 0.093 0.907 29 H 0.073 0.927 30 H 0.059 0.941 31 H 0.114 0.886 32 H 0.118 0.882 33 H 0.112 0.888 34 H 0.098 0.902 35 H 0.073 0.927 36 H 0.115 0.885 37 H 0.106 0.894 38 H 0.244 0.756 39 H 0.190 0.810 40 H 0.253 0.747 41 H 0.176 0.824 42 H 0.110 0.890 43 H 0.255 0.745 44 H 0.258 0.742 Dipole moment (debyes) X Y Z Total from point charges -1.553 -4.116 3.218 5.450 hybrid contribution -0.748 1.605 1.132 2.102 sum -2.301 -2.511 4.350 5.524 Atomic orbital electron populations 1.22085 0.95516 1.02614 1.00815 1.22040 0.95014 0.80903 1.04346 1.47954 1.64522 1.15116 1.04799 1.17034 0.77052 0.85031 0.82185 1.90792 1.48310 1.17059 1.86285 1.22535 1.13937 0.92208 0.97789 1.72743 1.15792 1.15686 1.25295 1.81332 1.54540 1.22135 0.90437 1.77144 1.38731 1.07106 1.28742 1.21175 0.86373 0.91720 0.86545 1.93861 1.64190 1.14415 1.91829 1.21477 0.94685 0.99397 0.82394 0.88891 1.22047 0.96293 1.01213 1.01474 1.21969 0.84125 0.99360 0.95449 1.45863 1.11270 1.59166 1.18853 1.17846 0.82612 0.79305 0.85386 1.90853 1.83264 1.50516 1.18854 1.19792 0.90348 1.02680 0.95117 1.22154 1.01802 0.92536 0.91639 1.21492 0.85001 0.95084 1.02251 1.22931 0.99945 0.98542 0.86650 1.29348 0.54603 1.05425 0.84710 1.21462 0.87712 0.96646 1.03845 1.93471 1.24469 1.88985 1.73276 1.95368 1.53084 1.43909 1.41917 1.23125 0.83893 0.98741 0.94420 0.90671 0.92716 0.94148 0.88634 0.88211 0.88755 0.90208 0.92746 0.88534 0.89395 0.75582 0.80970 0.74742 0.82365 0.88965 0.74481 0.74209 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 144. 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 -0.15 -3.09 9.38 71.98 0.67 -2.41 16 2 C 0.10 2.16 4.94 86.38 0.43 2.58 16 3 N -0.59 -15.35 1.87 -801.59 -1.50 -16.85 16 4 C 0.60 23.22 7.30 86.69 0.63 23.85 16 5 O -0.55 -25.34 15.08 13.30 0.20 -25.14 16 6 C -0.08 -3.31 6.38 41.98 0.27 -3.04 16 7 N -0.45 -15.57 6.01 -77.90 -0.47 -16.04 16 8 S 0.47 16.77 24.20 -56.49 -1.37 15.41 16 9 N -0.64 -32.61 12.18 -177.22 -2.16 -34.77 16 10 C 0.36 19.85 8.18 85.12 0.70 20.54 16 11 O -0.73 -49.39 17.65 -73.93 -1.31 -50.69 16 12 C 0.12 2.49 2.79 44.99 0.13 2.62 16 13 H 0.09 2.28 6.90 -2.39 -0.02 2.26 16 14 C -0.15 -2.26 9.18 71.98 0.66 -1.60 16 15 C 0.11 1.96 4.35 86.38 0.38 2.34 16 16 N -0.70 -13.23 3.95 -465.95 -1.84 -15.07 16 17 C 0.56 12.00 7.56 86.79 0.66 12.66 16 18 O -0.56 -15.72 16.35 -3.89 -0.06 -15.78 16 19 C -0.08 -1.31 5.87 -20.09 -0.12 -1.43 16 20 C -0.06 -0.64 9.54 22.59 0.22 -0.43 16 21 C -0.02 -0.08 10.02 22.21 0.22 0.14 16 22 C -0.08 -0.72 6.31 -19.60 -0.12 -0.84 16 23 C 0.27 6.29 10.26 22.74 0.23 6.52 16 24 C -0.08 -1.76 9.64 22.69 0.22 -1.54 16 25 O -0.99 -55.72 18.54 -128.57 -2.38 -58.10 16 26 O -0.40 -11.21 15.05 -128.57 -1.93 -13.14 16 27 C 0.08 0.50 7.74 71.20 0.55 1.05 16 28 H 0.07 1.33 8.14 -2.39 -0.02 1.31 16 29 H 0.05 1.06 5.12 -2.39 -0.01 1.04 16 30 H 0.04 0.98 6.92 -2.39 -0.02 0.96 16 31 H 0.10 2.48 5.26 -2.39 -0.01 2.46 16 32 H 0.10 1.54 6.45 -2.39 -0.02 1.53 16 33 H 0.09 1.00 8.14 -2.39 -0.02 0.98 16 34 H 0.08 0.94 6.67 -2.39 -0.02 0.92 16 35 H 0.05 1.00 8.14 -2.38 -0.02 0.98 16 36 H 0.10 1.49 8.14 -2.39 -0.02 1.47 16 37 H 0.09 1.42 7.14 -2.39 -0.02 1.40 16 38 H 0.41 7.96 5.90 -92.70 -0.55 7.41 16 39 H 0.17 1.70 6.39 -2.91 -0.02 1.68 16 40 H 0.24 -1.37 8.06 -2.91 -0.02 -1.39 16 41 H 0.16 4.45 7.65 -2.91 -0.02 4.43 16 42 H 0.28 15.32 9.30 -74.06 -0.69 14.63 16 43 H 0.24 -0.93 8.14 -2.38 -0.02 -0.95 16 44 H 0.25 -0.89 8.14 -2.38 -0.02 -0.91 16 Total: -1.00 -120.31 380.95 -8.63 -128.94 By element: Atomic # 1 Polarization: 41.75 SS G_CDS: -1.52 Total: 40.23 kcal Atomic # 6 Polarization: 55.29 SS G_CDS: 5.72 Total: 61.01 kcal Atomic # 7 Polarization: -76.76 SS G_CDS: -5.97 Total: -82.72 kcal Atomic # 8 Polarization: -157.37 SS G_CDS: -5.49 Total: -162.86 kcal Atomic # 16 Polarization: 16.77 SS G_CDS: -1.37 Total: 15.41 kcal Total: -120.31 -8.63 -128.94 kcal The number of atoms in the molecule is 44 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. REAL300031293272.mol2 45 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 167.027 kcal (2) G-P(sol) polarization free energy of solvation -120.310 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 46.717 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.626 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -128.936 kcal (6) G-S(sol) free energy of system = (1) + (5) 38.091 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.51 seconds