Wall clock time and date at job start Wed Jan 15 2020 11:27:41 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 1.52992 * 1 3 3 N 1.46498 * 109.47401 * 2 1 4 4 C 1.34774 * 119.99964 * 276.93487 * 3 2 1 5 5 O 1.21596 * 120.00043 * 176.08985 * 4 3 2 6 6 C 1.47509 * 119.99956 * 356.09671 * 4 3 2 7 7 N 1.31176 * 122.58276 * 6.14473 * 6 4 3 8 8 S 1.56190 * 108.93848 * 180.02562 * 7 6 4 9 9 N 1.69338 * 97.40074 * 359.97438 * 8 7 6 10 10 C 1.30927 * 106.29745 * 359.73098 * 9 8 7 11 11 O 1.35790 * 123.73532 * 180.22089 * 10 9 8 12 12 C 1.46500 * 120.00005 * 96.93699 * 3 2 1 13 13 H 1.09001 * 109.47019 * 179.97438 * 12 3 2 14 14 C 1.52999 * 109.46997 * 60.00012 * 12 3 2 15 15 C 1.53002 * 109.46855 * 300.00081 * 12 3 2 16 16 N 1.46492 * 109.47294 * 304.99824 * 15 12 3 17 17 C 1.34775 * 120.00275 * 180.02562 * 16 15 12 18 18 O 1.21521 * 119.99934 * 0.02562 * 17 16 15 19 19 C 1.48095 * 120.00103 * 180.02562 * 17 16 15 20 20 C 1.39547 * 119.96703 * 359.72303 * 19 17 16 21 21 C 1.37944 * 119.91092 * 179.77893 * 20 19 17 22 22 C 1.39100 * 119.90525 * 0.48299 * 21 20 19 23 23 C 1.39423 * 120.34540 * 359.77043 * 22 21 20 24 24 C 1.37904 * 119.80387 * 359.97438 * 23 22 21 25 25 C 1.50550 * 107.92316 * 179.97438 * 23 22 21 26 26 O 1.42654 * 109.35088 * 0.02562 * 25 23 22 27 Xx 1.42091 * 108.78314 * 359.97438 * 26 25 23 28 27 O 1.42006 * 126.46965 * 180.02562 * 27 26 25 29 28 H 1.08996 * 109.47364 * 60.00245 * 1 2 3 30 29 H 1.09000 * 109.47764 * 180.02562 * 1 2 3 31 30 H 1.09002 * 109.47181 * 300.00296 * 1 2 3 32 31 H 1.09002 * 109.47181 * 239.99704 * 2 1 3 33 32 H 1.09007 * 109.47188 * 120.00470 * 2 1 3 34 33 H 1.09001 * 109.47093 * 299.99780 * 14 12 3 35 34 H 1.09000 * 109.47161 * 60.00243 * 14 12 3 36 35 H 1.09005 * 109.47135 * 179.97438 * 14 12 3 37 36 H 1.09006 * 109.46875 * 185.00147 * 15 12 3 38 37 H 1.08997 * 109.47421 * 65.00519 * 15 12 3 39 38 H 0.97006 * 119.99987 * 0.02562 * 16 15 12 40 39 H 1.07998 * 120.04617 * 0.02562 * 20 19 17 41 40 H 1.08002 * 120.04985 * 180.22894 * 21 20 19 42 41 H 1.07996 * 120.01790 * 179.97438 * 24 23 22 43 42 H 1.08997 * 109.50153 * 119.98615 * 25 23 22 44 43 H 1.08993 * 109.50257 * 240.01691 * 25 23 22 45 44 H 0.96695 * 114.00377 * 359.97438 * 28 27 26 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 1.5299 0.0000 0.0000 3 7 2.0183 1.3812 0.0000 4 6 2.1101 2.0635 -1.1586 5 8 2.4474 3.2317 -1.1512 6 6 1.8012 1.3931 -2.4358 7 7 1.3207 0.1740 -2.4956 8 16 1.1144 -0.2167 -3.9937 9 7 1.6590 1.2349 -4.6746 10 6 1.9916 2.0089 -3.6724 11 8 2.4736 3.2697 -3.8208 12 6 2.4070 2.0207 1.2594 13 1 2.7420 3.0389 1.0616 14 6 3.5443 1.2265 1.9050 15 6 1.2059 2.0533 2.2067 16 7 0.0775 2.7098 1.5422 17 6 -1.0954 2.8537 2.1903 18 8 -1.2167 2.4393 3.3262 19 6 -2.2363 3.5169 1.5182 20 6 -2.0944 3.9978 0.2159 21 6 -3.1593 4.6113 -0.4107 22 6 -4.3685 4.7578 0.2611 23 6 -4.5123 4.2834 1.5642 24 6 -3.4501 3.6652 2.1898 25 6 -5.9163 4.5866 2.0153 26 8 -6.6173 5.2503 0.9650 27 8 -6.0571 6.0048 -1.3911 28 1 -0.3634 0.5138 -0.8900 29 1 -0.3634 -1.0276 0.0005 30 1 -0.3634 0.5139 0.8900 31 1 1.8933 -0.5139 -0.8900 32 1 1.8933 -0.5139 0.8900 33 1 3.2097 0.2081 2.1027 34 1 4.3999 1.2032 1.2301 35 1 3.8338 1.7025 2.8418 36 1 1.4690 2.6071 3.1080 37 1 0.9269 1.0343 2.4749 38 1 0.1745 3.0410 0.6355 39 1 -1.1534 3.8862 -0.3022 40 1 -3.0531 4.9809 -1.4199 41 1 -3.5576 3.2968 3.1993 42 1 -6.4278 3.6565 2.2627 43 1 -5.8851 5.2291 2.8951 44 1 -6.9623 6.3398 -1.4488 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 REAL300031286077.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 11:27:41 Heat of formation + Delta-G solvation = 37.380783 kcal Electronic energy + Delta-G solvation = -35294.627357 eV Core-core repulsion = 30381.573119 eV Total energy + Delta-G solvation = -4913.054238 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 = 2.83 seconds Orbital eigenvalues (eV) -42.05006 -41.57407 -40.24205 -39.51483 -37.80217 -36.80192 -35.75743 -34.66490 -33.45971 -32.96184 -32.39094 -31.99839 -31.78871 -30.76314 -27.76795 -27.25776 -26.94017 -24.67949 -24.32523 -23.51528 -23.29286 -21.36613 -21.08418 -20.04565 -19.73078 -19.21976 -17.98935 -17.81116 -17.36028 -16.89519 -16.65838 -16.51961 -16.42221 -16.22730 -15.97660 -15.52144 -15.44306 -15.28361 -14.99975 -14.94463 -14.87733 -14.65487 -14.45402 -14.28461 -14.00667 -13.77068 -13.71329 -13.36398 -13.14378 -12.98151 -12.93926 -12.67654 -12.57946 -12.15159 -11.80712 -11.72242 -11.65569 -11.31849 -11.00338 -10.96156 -10.86161 -10.85406 -10.48752 -10.21794 -10.14289 -9.83359 -9.72120 -9.45447 -8.53171 -6.72005 -3.04967 -1.16487 -0.61467 -0.37155 0.83325 1.16272 1.34642 1.58639 1.73729 2.00625 2.11048 2.51915 2.58854 2.64334 3.05034 3.09427 3.31996 3.52953 3.67348 3.83612 3.99295 4.09080 4.10809 4.11832 4.14958 4.17516 4.25682 4.27396 4.29743 4.48732 4.53504 4.60859 4.63667 4.69017 4.75030 4.76056 4.79702 4.88333 5.00285 5.04930 5.14075 5.23031 5.33874 5.47280 5.75307 6.16290 6.18983 6.44649 6.84673 7.14217 7.14793 7.22137 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.008620 B = 0.003260 C = 0.002669 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3247.343918 B = 8587.522548 C =10490.228998 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 0.099 3.901 3 N -0.587 5.587 4 C 0.601 3.399 5 O -0.552 6.552 6 C -0.080 4.080 7 N -0.442 5.442 8 S 0.476 5.524 9 N -0.647 5.647 10 C 0.355 3.645 11 O -0.733 6.733 12 C 0.119 3.881 13 H 0.086 0.914 14 C -0.151 4.151 15 C 0.118 3.882 16 N -0.715 5.715 17 C 0.571 3.429 18 O -0.537 6.537 19 C -0.118 4.118 20 C -0.018 4.018 21 C -0.130 4.130 22 C 0.301 3.699 23 C -0.109 4.109 24 C 0.033 3.967 25 C 0.085 3.915 26 O -0.403 6.403 27 O -0.988 6.988 28 H 0.029 0.971 29 H 0.078 0.922 30 H 0.063 0.937 31 H 0.092 0.908 32 H 0.107 0.893 33 H 0.083 0.917 34 H 0.048 0.952 35 H 0.097 0.903 36 H 0.102 0.898 37 H 0.094 0.906 38 H 0.401 0.599 39 H 0.165 0.835 40 H 0.164 0.836 41 H 0.229 0.771 42 H 0.243 0.757 43 H 0.244 0.756 44 H 0.282 0.718 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.677 -11.970 27.642 30.483 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 -0.024 4.024 3 N -0.322 5.322 4 C 0.385 3.615 5 O -0.429 6.429 6 C -0.268 4.268 7 N -0.290 5.290 8 S 0.517 5.483 9 N -0.520 5.520 10 C 0.139 3.861 11 O -0.646 6.646 12 C 0.016 3.984 13 H 0.105 0.895 14 C -0.209 4.209 15 C -0.006 4.006 16 N -0.365 5.365 17 C 0.357 3.643 18 O -0.416 6.416 19 C -0.121 4.121 20 C -0.037 4.037 21 C -0.148 4.148 22 C 0.289 3.711 23 C -0.110 4.110 24 C 0.015 3.985 25 C 0.003 3.997 26 O -0.345 6.345 27 O -0.804 6.804 28 H 0.048 0.952 29 H 0.097 0.903 30 H 0.081 0.919 31 H 0.109 0.891 32 H 0.125 0.875 33 H 0.102 0.898 34 H 0.067 0.933 35 H 0.115 0.885 36 H 0.120 0.880 37 H 0.113 0.887 38 H 0.236 0.764 39 H 0.182 0.818 40 H 0.181 0.819 41 H 0.245 0.755 42 H 0.256 0.744 43 H 0.257 0.743 44 H 0.110 0.890 Dipole moment (debyes) X Y Z Total from point charges -4.446 -12.841 27.219 30.422 hybrid contribution -0.338 2.676 -1.795 3.240 sum -4.784 -10.165 25.424 27.795 Atomic orbital electron populations 1.22090 0.95399 1.02739 1.00781 1.22067 0.95145 0.80726 1.04458 1.47952 1.64401 1.15183 1.04672 1.17032 0.77109 0.85000 0.82336 1.90791 1.48484 1.17257 1.86336 1.22568 1.14004 0.92325 0.97898 1.72746 1.15643 1.15539 1.25090 1.81266 1.54538 1.21959 0.90558 1.77124 1.38689 1.07288 1.28935 1.21239 0.86442 0.91691 0.86776 1.93857 1.64321 1.14558 1.91876 1.21553 0.95376 0.99109 0.82393 0.89550 1.22044 0.96094 1.01355 1.01410 1.21944 0.83826 0.99696 0.95125 1.46069 1.12237 1.59376 1.18828 1.17701 0.82030 0.79140 0.85406 1.90816 1.83071 1.50132 1.17581 1.20408 0.96456 1.01227 0.94051 1.21502 0.96187 0.92408 0.93597 1.21681 0.88077 1.00335 1.04684 1.29821 0.63409 0.92227 0.85688 1.22520 1.01839 0.99097 0.87519 1.21255 0.85277 0.90463 1.01521 1.23069 0.84692 0.97329 0.94572 1.95378 1.68390 1.26134 1.44595 1.93468 1.26758 1.86566 1.73573 0.95151 0.90323 0.91863 0.89063 0.87493 0.89841 0.93294 0.88469 0.87998 0.88744 0.76375 0.81792 0.81904 0.75489 0.74387 0.74322 0.88967 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 30. 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 -3.00 9.38 71.98 0.67 -2.32 16 2 C 0.10 2.12 4.94 86.38 0.43 2.55 16 3 N -0.59 -15.81 1.87 -801.60 -1.50 -17.31 16 4 C 0.60 24.92 7.30 86.69 0.63 25.55 16 5 O -0.55 -27.59 15.08 13.31 0.20 -27.39 16 6 C -0.08 -3.75 6.38 41.98 0.27 -3.49 16 7 N -0.44 -16.69 6.01 -77.90 -0.47 -17.16 16 8 S 0.48 18.49 24.20 -56.49 -1.37 17.12 16 9 N -0.65 -35.77 12.18 -177.22 -2.16 -37.93 16 10 C 0.35 21.37 8.18 85.12 0.70 22.07 16 11 O -0.73 -53.54 17.66 -73.86 -1.30 -54.85 16 12 C 0.12 2.33 2.79 44.99 0.13 2.46 16 13 H 0.09 2.18 6.90 -2.39 -0.02 2.16 16 14 C -0.15 -2.08 9.18 71.98 0.66 -1.41 16 15 C 0.12 1.65 4.35 86.38 0.38 2.03 16 16 N -0.71 -11.79 3.95 -465.75 -1.84 -13.63 16 17 C 0.57 8.21 7.57 86.86 0.66 8.87 16 18 O -0.54 -8.95 16.33 -3.78 -0.06 -9.01 16 19 C -0.12 -1.36 5.88 -20.04 -0.12 -1.48 16 20 C -0.02 -0.30 9.53 22.52 0.21 -0.08 16 21 C -0.13 -2.80 10.08 22.41 0.23 -2.58 16 22 C 0.30 6.93 10.27 22.76 0.23 7.16 16 23 C -0.11 -0.98 6.30 -19.71 -0.12 -1.10 16 24 C 0.03 0.16 9.58 22.50 0.22 0.37 16 25 C 0.09 0.49 7.74 71.19 0.55 1.04 16 26 O -0.40 -11.22 15.05 -128.57 -1.94 -13.15 16 27 O -0.99 -56.90 18.54 -128.57 -2.38 -59.29 16 28 H 0.03 0.78 6.92 -2.39 -0.02 0.77 16 29 H 0.08 1.29 8.14 -2.39 -0.02 1.27 16 30 H 0.06 1.06 5.12 -2.39 -0.01 1.05 16 31 H 0.09 2.44 5.26 -2.39 -0.01 2.42 16 32 H 0.11 1.49 6.45 -2.38 -0.02 1.47 16 33 H 0.08 0.82 6.67 -2.39 -0.02 0.81 16 34 H 0.05 0.90 8.14 -2.39 -0.02 0.88 16 35 H 0.10 0.86 8.14 -2.38 -0.02 0.85 16 36 H 0.10 1.14 8.14 -2.38 -0.02 1.12 16 37 H 0.09 1.10 7.14 -2.39 -0.02 1.08 16 38 H 0.40 8.23 5.89 -92.70 -0.55 7.68 16 39 H 0.16 2.90 6.39 -2.91 -0.02 2.88 16 40 H 0.16 4.19 8.06 -2.91 -0.02 4.16 16 41 H 0.23 -0.65 7.64 -2.91 -0.02 -0.67 16 42 H 0.24 -1.09 8.14 -2.39 -0.02 -1.11 16 43 H 0.24 -1.13 8.14 -2.39 -0.02 -1.15 16 44 H 0.28 15.65 9.30 -74.06 -0.69 14.96 16 Total: -1.00 -123.71 380.91 -8.62 -132.33 By element: Atomic # 1 Polarization: 42.16 SS G_CDS: -1.52 Total: 40.64 kcal Atomic # 6 Polarization: 53.90 SS G_CDS: 5.72 Total: 59.62 kcal Atomic # 7 Polarization: -80.06 SS G_CDS: -5.96 Total: -86.03 kcal Atomic # 8 Polarization: -158.20 SS G_CDS: -5.48 Total: -163.69 kcal Atomic # 16 Polarization: 18.49 SS G_CDS: -1.37 Total: 17.12 kcal Total: -123.71 -8.62 -132.33 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. REAL300031286077.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 169.714 kcal (2) G-P(sol) polarization free energy of solvation -123.713 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 46.001 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.620 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -132.333 kcal (6) G-S(sol) free energy of system = (1) + (5) 37.381 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.83 seconds