Wall clock time and date at job start Fri Jan 17 2020 00:02:19 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 S 1.81395 * 1 3 3 C 1.76198 * 103.00038 * 2 1 4 4 C 1.38993 * 120.12675 * 0.02562 * 3 2 1 5 5 C 1.37880 * 120.15707 * 179.70019 * 4 3 2 6 6 C 1.39217 * 120.40889 * 0.55168 * 5 4 3 7 7 N 1.40026 * 119.87614 * 179.71961 * 6 5 4 8 8 C 1.46492 * 120.00031 * 359.72947 * 7 6 5 9 9 C 1.50704 * 109.47338 * 179.97438 * 8 7 6 10 10 C 1.37954 * 120.06185 * 260.02721 * 9 8 7 11 11 C 1.38386 * 120.12466 * 179.97438 * 10 9 8 12 12 C 1.38355 * 120.24114 * 359.97438 * 11 10 9 13 13 C 1.37993 * 120.12426 * 0.02562 * 12 11 10 14 14 C 1.39378 * 119.87473 * 359.97438 * 13 12 11 15 Xx 1.56996 * 120.11821 * 179.97438 * 14 13 12 16 15 O 1.41999 * 120.00187 * 0.02562 * 15 14 13 17 16 O 1.42001 * 119.99722 * 180.02562 * 15 14 13 18 17 C 1.38279 * 120.24385 * 359.44883 * 6 5 4 19 18 C 1.39934 * 119.83602 * 0.27119 * 18 6 5 20 19 C 1.46993 * 120.19564 * 179.97438 * 19 18 6 21 20 O 1.22369 * 120.00504 * 359.97438 * 20 19 18 22 21 O 1.22372 * 119.99394 * 180.02562 * 20 19 18 23 22 H 1.09000 * 109.47231 * 299.99751 * 1 2 3 24 23 H 1.09005 * 109.46991 * 60.00052 * 1 2 3 25 24 H 1.09004 * 109.47185 * 179.97438 * 1 2 3 26 25 H 1.08006 * 119.91572 * 359.97438 * 4 3 2 27 26 H 1.07999 * 119.78838 * 180.29555 * 5 4 3 28 27 H 0.97002 * 119.99727 * 179.72864 * 7 6 5 29 28 H 1.09001 * 109.47426 * 59.99867 * 8 7 6 30 29 H 1.08998 * 109.47139 * 299.99986 * 8 7 6 31 30 H 1.08001 * 119.93781 * 359.97438 * 10 9 8 32 31 H 1.07994 * 119.87854 * 180.27183 * 11 10 9 33 32 H 1.08006 * 119.93635 * 179.97438 * 12 11 10 34 33 H 1.08000 * 120.06208 * 180.02562 * 13 12 11 35 34 H 0.96696 * 113.99818 * 179.97438 * 16 15 14 36 35 H 0.96700 * 113.99797 * 180.02562 * 17 15 14 37 36 H 1.08000 * 120.08223 * 180.25212 * 18 6 5 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 16 1.8139 0.0000 0.0000 3 6 2.2103 1.7168 0.0000 4 6 1.1959 2.6670 0.0005 5 6 1.5053 4.0106 0.0068 6 6 2.8335 4.4279 0.0010 7 7 3.1350 5.7953 0.0015 8 6 2.0539 6.7838 0.0021 9 6 2.6418 8.1714 0.0032 10 6 2.7209 8.8875 1.1796 11 6 3.2610 10.1616 1.1822 12 6 3.7250 10.7241 0.0064 13 6 3.6508 10.0169 -1.1761 14 6 3.1078 8.7332 -1.1845 15 8 3.4950 8.4988 -3.7351 16 8 2.4658 6.6163 -2.5324 17 6 3.8560 3.4970 0.0005 18 6 3.5536 2.1307 0.0000 19 6 4.6344 1.1343 -0.0012 20 8 5.8026 1.4986 -0.0022 21 8 4.3657 -0.0595 -0.0021 22 1 -0.3634 0.5138 0.8900 23 1 -0.3633 0.5138 -0.8900 24 1 -0.3634 -1.0277 -0.0005 25 1 0.1628 2.3520 0.0005 26 1 0.7124 4.7438 0.0120 27 1 4.0598 6.0880 0.0015 28 1 1.4391 6.6494 0.8921 29 1 1.4389 6.6501 -0.8878 30 1 2.3605 8.4530 2.1004 31 1 3.3250 10.7169 2.1062 32 1 4.1452 11.7191 0.0140 33 1 4.0137 10.4568 -2.0933 34 1 3.3993 7.9253 -4.5078 35 1 2.4548 6.1976 -3.4040 36 1 4.8854 3.8236 0.0001 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300018402513.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:02:19 Heat of formation + Delta-G solvation = 27.512628 kcal Electronic energy + Delta-G solvation = -23784.325865 eV Core-core repulsion = 19980.642635 eV Total energy + Delta-G solvation = -3803.683231 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 305.091 amu Computer time = 1.23 seconds Orbital eigenvalues (eV) -41.43644 -40.61847 -39.48158 -37.20262 -35.26440 -33.64334 -32.59764 -31.88230 -30.98214 -30.69559 -30.50497 -29.69407 -27.25006 -25.06002 -23.88637 -23.61484 -22.40968 -20.97923 -18.99417 -18.77231 -17.99106 -17.19119 -16.84723 -16.58946 -16.21250 -16.10680 -15.95449 -15.74853 -15.46198 -15.24058 -15.15343 -14.67329 -14.45219 -14.18658 -14.04295 -13.75538 -13.55467 -13.32486 -13.20334 -13.04338 -12.87899 -12.43735 -11.80730 -11.67060 -10.51745 -10.48263 -10.46088 -10.43074 -10.38875 -9.90194 -9.49602 -9.15090 -9.08395 -9.02005 -8.18451 -5.99425 -1.97261 -0.38101 -0.31961 -0.15602 -0.09340 0.07232 1.26261 1.66936 2.01293 2.35599 3.02675 3.20596 3.23664 3.27971 3.36273 3.61048 3.70247 3.78364 3.90157 3.93027 4.01360 4.11088 4.22068 4.26377 4.30138 4.42906 4.50904 4.63683 4.66554 4.77662 4.82317 4.94244 5.01683 5.06252 5.08272 5.20270 5.46083 5.52362 5.78580 7.55970 7.61372 7.72983 7.93448 Molecular weight = 305.09amu Principal moments of inertia in cm(-1) A = 0.019091 B = 0.003665 C = 0.003566 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1466.306422 B = 7637.064364 C = 7850.049714 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.268 4.268 2 S 0.319 5.681 3 C -0.120 4.120 4 C -0.064 4.064 5 C -0.117 4.117 6 C 0.262 3.738 7 N -0.576 5.576 8 C 0.138 3.862 9 C -0.129 4.129 10 C -0.045 4.045 11 C -0.095 4.095 12 C -0.050 4.050 13 C -0.152 4.152 14 C 0.289 3.711 15 O -1.099 7.099 16 O -0.978 6.978 17 C -0.122 4.122 18 C -0.101 4.101 19 C 0.499 3.501 20 O -0.709 6.709 21 O -0.673 6.673 22 H 0.130 0.870 23 H 0.118 0.882 24 H 0.145 0.855 25 H 0.203 0.797 26 H 0.183 0.817 27 H 0.410 0.590 28 H 0.162 0.838 29 H 0.101 0.899 30 H 0.217 0.783 31 H 0.213 0.787 32 H 0.198 0.802 33 H 0.126 0.874 34 H 0.226 0.774 35 H 0.230 0.770 36 H 0.129 0.871 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.729 3.619 23.106 29.348 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 -0.435 4.435 2 S 0.566 5.434 3 C -0.240 4.240 4 C -0.086 4.086 5 C -0.142 4.142 6 C 0.140 3.860 7 N -0.194 5.194 8 C 0.017 3.983 9 C -0.130 4.130 10 C -0.063 4.063 11 C -0.112 4.112 12 C -0.067 4.067 13 C -0.170 4.170 14 C 0.276 3.724 15 O -0.921 6.921 16 O -0.796 6.796 17 C -0.146 4.146 18 C -0.108 4.108 19 C 0.337 3.663 20 O -0.626 6.626 21 O -0.590 6.590 22 H 0.148 0.852 23 H 0.137 0.863 24 H 0.163 0.837 25 H 0.220 0.780 26 H 0.200 0.800 27 H 0.246 0.754 28 H 0.179 0.821 29 H 0.119 0.881 30 H 0.233 0.767 31 H 0.229 0.771 32 H 0.215 0.785 33 H 0.144 0.856 34 H 0.053 0.947 35 H 0.058 0.942 36 H 0.147 0.853 Dipole moment (debyes) X Y Z Total from point charges -16.871 3.182 24.410 29.843 hybrid contribution 0.479 0.334 -3.620 3.667 sum -16.393 3.515 20.790 26.708 Atomic orbital electron populations 1.25219 0.98466 1.11054 1.08727 1.87627 1.02124 0.96535 1.57102 1.23518 0.95892 1.02671 1.01882 1.21820 1.00052 0.90843 0.95853 1.21510 0.93854 0.97869 1.01012 1.18594 0.94988 0.83518 0.88925 1.45981 1.11603 1.03332 1.58467 1.21137 0.89639 0.81441 1.06121 1.20641 1.04458 0.99777 0.88135 1.22005 0.96333 0.94029 0.93913 1.22261 0.94294 0.94644 1.00024 1.21860 0.97105 1.00809 0.86951 1.21880 1.01613 0.91402 1.02065 1.28894 1.02183 0.83857 0.57454 1.93450 1.97099 1.63124 1.38455 1.93141 1.94070 1.67254 1.25129 1.21208 0.99683 0.91771 1.01983 1.21934 0.95410 0.95908 0.97511 1.17160 0.86113 0.86261 0.76764 1.90796 1.24672 1.85365 1.61803 1.90617 1.85925 1.19994 1.62465 0.85173 0.86341 0.83656 0.78029 0.79965 0.75404 0.82117 0.88147 0.76680 0.77055 0.78528 0.85614 0.94705 0.94213 0.85347 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.27 -1.63 9.15 113.37 1.04 -0.60 16 2 S 0.32 7.31 19.44 -56.49 -1.10 6.21 16 3 C -0.12 -3.40 6.16 23.02 0.14 -3.26 16 4 C -0.06 -1.18 9.35 22.37 0.21 -0.97 16 5 C -0.12 -2.54 9.29 22.42 0.21 -2.33 16 6 C 0.26 7.94 6.65 38.08 0.25 8.20 16 7 N -0.58 -17.11 4.96 -343.11 -1.70 -18.82 16 8 C 0.14 3.51 4.07 85.64 0.35 3.86 16 9 C -0.13 -3.34 5.28 -19.65 -0.10 -3.44 16 10 C -0.05 -0.45 9.66 22.24 0.21 -0.23 16 11 C -0.10 -0.64 10.04 22.33 0.22 -0.42 16 12 C -0.05 -0.75 10.03 22.24 0.22 -0.52 16 13 C -0.15 -5.12 9.75 22.49 0.22 -4.90 16 14 C 0.29 12.38 9.76 22.83 0.22 12.60 16 15 O -1.10 -92.63 17.25 -127.47 -2.20 -94.83 16 16 O -0.98 -67.02 13.35 -127.47 -1.70 -68.72 16 17 C -0.12 -4.70 9.43 22.69 0.21 -4.48 16 18 C -0.10 -4.20 5.89 -20.01 -0.12 -4.32 16 19 C 0.50 27.79 7.98 70.12 0.56 28.35 16 20 O -0.71 -46.01 17.24 17.54 0.30 -45.70 16 21 O -0.67 -37.46 14.64 17.53 0.26 -37.21 16 22 H 0.13 0.15 7.75 -2.39 -0.02 0.13 16 23 H 0.12 0.47 7.75 -2.39 -0.02 0.45 16 24 H 0.15 0.36 8.14 -2.39 -0.02 0.34 16 25 H 0.20 1.35 5.88 -2.91 -0.02 1.34 16 26 H 0.18 2.67 6.70 -2.91 -0.02 2.65 16 27 H 0.41 12.86 8.47 -92.71 -0.79 12.07 16 28 H 0.16 1.63 7.79 -2.39 -0.02 1.61 16 29 H 0.10 3.81 5.58 -2.39 -0.01 3.79 16 30 H 0.22 -0.34 8.03 -2.91 -0.02 -0.36 16 31 H 0.21 -0.94 8.06 -2.91 -0.02 -0.96 16 32 H 0.20 1.24 8.06 -2.91 -0.02 1.22 16 33 H 0.13 5.30 7.77 -2.91 -0.02 5.28 16 34 H 0.23 19.73 8.90 -74.06 -0.66 19.07 16 35 H 0.23 17.67 8.90 -74.06 -0.66 17.01 16 36 H 0.13 5.48 7.65 -2.91 -0.02 5.45 16 Total: -1.00 -157.82 324.83 -4.63 -162.45 By element: Atomic # 1 Polarization: 71.44 SS G_CDS: -2.34 Total: 69.09 kcal Atomic # 6 Polarization: 23.67 SS G_CDS: 3.85 Total: 27.52 kcal Atomic # 7 Polarization: -17.11 SS G_CDS: -1.70 Total: -18.82 kcal Atomic # 8 Polarization: -243.12 SS G_CDS: -3.34 Total: -246.46 kcal Atomic # 16 Polarization: 7.31 SS G_CDS: -1.10 Total: 6.21 kcal Total: -157.82 -4.63 -162.45 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. REAL300018402513.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 189.961 kcal (2) G-P(sol) polarization free energy of solvation -157.817 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 32.144 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.631 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -162.448 kcal (6) G-S(sol) free energy of system = (1) + (5) 27.513 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.23 seconds