Wall clock time and date at job start Mon Jan 13 2020 21:57:11 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 1.21925 * 1 3 3 O 1.21920 * 119.99767 * 2 1 4 4 C 1.50699 * 120.00147 * 180.02562 * 2 1 3 5 5 H 1.09000 * 112.90613 * 8.74161 * 4 2 1 6 6 C 1.53788 * 113.61016 * 237.49694 * 4 2 1 7 7 C 1.53782 * 87.07588 * 220.01777 * 6 4 2 8 8 C 1.53775 * 87.08625 * 25.43192 * 7 6 4 9 9 H 1.08999 * 113.61554 * 89.19707 * 8 7 6 10 10 C 1.50697 * 113.61789 * 220.01963 * 8 7 6 11 11 O 1.21282 * 120.00060 * 100.49151 * 10 8 7 12 12 N 1.34778 * 119.99718 * 280.77247 * 10 8 7 13 13 C 1.39673 * 120.00044 * 175.20516 * 12 10 8 14 14 C 1.37840 * 119.64896 * 215.23729 * 13 12 10 15 15 C 1.40285 * 119.56610 * 179.97438 * 14 13 12 16 16 C 1.40771 * 120.96962 * 180.02562 * 15 14 13 17 17 C 1.35721 * 119.99472 * 180.02562 * 16 15 14 18 18 C 1.40469 * 120.84601 * 359.90984 * 17 16 15 19 Xx 1.57001 * 119.72479 * 180.02562 * 18 17 16 20 19 O 1.41997 * 120.00417 * 180.02562 * 19 18 17 21 20 O 1.42004 * 119.99296 * 0.02562 * 19 18 17 22 21 C 1.38438 * 120.55975 * 0.06662 * 18 17 16 23 22 C 1.40178 * 119.50354 * 359.97438 * 22 18 17 24 23 C 1.40756 * 120.99015 * 180.02562 * 23 22 18 25 24 C 1.35873 * 119.89823 * 179.73824 * 24 23 22 26 25 H 1.08995 * 113.61237 * 105.46844 * 6 4 2 27 26 H 1.08997 * 113.69190 * 334.57719 * 6 4 2 28 27 H 1.09003 * 113.61490 * 270.87894 * 7 6 4 29 28 H 1.09003 * 113.68793 * 139.99235 * 7 6 4 30 29 H 0.96999 * 120.00395 * 355.19581 * 12 10 8 31 30 H 1.07997 * 120.21546 * 359.97438 * 14 13 12 32 31 H 1.07994 * 120.00097 * 359.97438 * 16 15 14 33 32 H 1.08002 * 119.57836 * 179.97438 * 17 16 15 34 33 H 0.96701 * 114.00094 * 179.97438 * 20 19 18 35 34 H 0.96703 * 113.99493 * 180.02562 * 21 19 18 36 35 H 1.08005 * 120.24741 * 179.97438 * 22 18 17 37 36 H 1.07992 * 120.05169 * 359.97438 * 24 23 22 38 37 H 1.08004 * 119.55154 * 180.27756 * 25 24 23 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 1 1.3255 -2.1686 -0.1536 6 6 2.9365 -1.4604 1.1878 7 6 3.9283 -2.0955 0.1989 8 6 3.2156 -1.2985 -0.9063 9 1 3.6345 -0.3053 -1.0677 10 6 3.0334 -2.0720 -2.1867 11 8 1.9613 -2.5782 -2.4422 12 7 4.0637 -2.2061 -3.0453 13 6 3.9257 -3.0056 -4.1823 14 6 5.0041 -3.7317 -4.6402 15 6 4.8635 -4.5345 -5.7820 16 6 5.9451 -5.2887 -6.2749 17 6 5.7871 -6.0584 -7.3816 18 6 4.5518 -6.1170 -8.0477 19 8 3.1524 -7.0799 -10.0036 20 8 5.5054 -7.7670 -9.8024 21 6 3.4687 -5.3877 -7.5878 22 6 3.6109 -4.5857 -6.4469 23 6 2.5304 -3.8317 -5.9518 24 6 2.6914 -3.0659 -4.8410 25 1 2.5795 -2.1506 1.9521 26 1 3.2789 -0.5117 1.6009 27 1 3.8157 -3.1752 0.1004 28 1 4.9625 -1.7907 0.3593 29 1 4.9009 -1.7473 -2.8737 30 1 5.9511 -3.6829 -4.1233 31 1 6.9007 -5.2542 -5.7731 32 1 6.6215 -6.6339 -7.7542 33 1 3.1552 -7.6589 -10.7781 34 1 5.3148 -8.2895 -10.5934 35 1 2.5214 -5.4362 -8.1041 36 1 1.5737 -3.8647 -6.4518 37 1 1.8573 -2.4931 -4.4634 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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) 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 REAL300009850711.mol2 38 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 21:57:11 Heat of formation + Delta-G solvation = -29.720101 kcal Electronic energy + Delta-G solvation = -24974.906806 eV Core-core repulsion = 20916.444958 eV Total energy + Delta-G solvation = -4058.461848 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.118 amu Computer time = 1.84 seconds Orbital eigenvalues (eV) -42.30293 -41.46293 -40.00900 -38.25489 -37.49297 -35.61291 -34.87092 -33.98405 -33.15172 -32.58258 -31.37433 -30.17844 -27.70812 -27.36368 -24.89319 -24.08393 -23.43480 -22.27319 -21.22086 -19.91576 -19.13036 -18.90120 -17.99347 -17.40761 -17.00531 -16.75166 -16.21213 -16.03835 -15.78003 -15.67652 -15.58378 -15.42451 -15.16001 -15.12731 -14.73572 -14.49100 -14.06300 -13.84615 -13.79145 -13.48313 -13.18757 -12.74666 -12.50170 -12.34744 -12.01616 -11.67505 -11.39210 -11.34702 -11.22602 -11.17916 -10.80729 -10.39727 -10.30179 -10.20793 -9.82450 -9.46493 -9.10012 -6.59294 -2.87447 -1.11907 -0.66302 0.49931 1.17074 1.57881 1.85004 2.61675 2.86193 2.87415 3.09356 3.27047 3.40891 3.42952 3.58153 3.64395 3.69946 3.89157 4.01612 4.04048 4.19817 4.29352 4.39790 4.45702 4.58453 4.60078 4.73847 4.74720 4.76910 4.82514 4.89314 4.96894 5.03448 5.09643 5.14717 5.16494 5.21605 5.49299 5.64312 6.27871 6.40573 6.59117 6.99531 7.99517 8.32920 Molecular weight = 301.12amu Principal moments of inertia in cm(-1) A = 0.032181 B = 0.002915 C = 0.002752 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 869.858321 B = 9604.631893 C =10172.843167 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.754 6.754 2 C 0.476 3.524 3 O -0.727 6.727 4 C -0.168 4.168 5 H 0.077 0.923 6 C -0.120 4.120 7 C -0.081 4.081 8 C -0.113 4.113 9 H 0.120 0.880 10 C 0.529 3.471 11 O -0.553 6.553 12 N -0.654 5.654 13 C 0.166 3.834 14 C -0.107 4.107 15 C -0.033 4.033 16 C -0.006 4.006 17 C -0.118 4.118 18 C 0.322 3.678 19 O -0.758 6.758 20 O -0.730 6.730 21 C -0.079 4.079 22 C -0.035 4.035 23 C -0.076 4.076 24 C -0.119 4.119 25 H 0.081 0.919 26 H 0.075 0.925 27 H 0.100 0.900 28 H 0.121 0.879 29 H 0.437 0.563 30 H 0.197 0.803 31 H 0.231 0.769 32 H 0.186 0.814 33 H 0.331 0.669 34 H 0.334 0.666 35 H 0.173 0.827 36 H 0.153 0.847 37 H 0.121 0.879 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.898 -12.057 -8.073 25.442 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 -0.673 6.673 2 C 0.316 3.684 3 O -0.646 6.646 4 C -0.189 4.189 5 H 0.095 0.905 6 C -0.157 4.157 7 C -0.119 4.119 8 C -0.135 4.135 9 H 0.138 0.862 10 C 0.318 3.682 11 O -0.429 6.429 12 N -0.300 5.300 13 C 0.071 3.929 14 C -0.128 4.128 15 C -0.034 4.034 16 C -0.023 4.023 17 C -0.135 4.135 18 C 0.316 3.684 19 O -0.589 6.589 20 O -0.562 6.562 21 C -0.096 4.096 22 C -0.035 4.035 23 C -0.094 4.094 24 C -0.139 4.139 25 H 0.100 0.900 26 H 0.094 0.906 27 H 0.119 0.881 28 H 0.140 0.860 29 H 0.278 0.722 30 H 0.214 0.786 31 H 0.248 0.752 32 H 0.203 0.797 33 H 0.165 0.835 34 H 0.169 0.831 35 H 0.191 0.809 36 H 0.171 0.829 37 H 0.139 0.861 Dipole moment (debyes) X Y Z Total from point charges 20.078 -11.127 -6.899 23.969 hybrid contribution -1.312 -0.972 -2.253 2.783 sum 18.766 -12.099 -9.153 24.131 Atomic orbital electron populations 1.90567 1.21327 1.91880 1.63505 1.19170 0.85816 0.88768 0.74640 1.90523 1.74092 1.36717 1.63227 1.23360 0.96679 0.99009 0.99841 0.90478 1.22679 0.95930 1.01382 0.95732 1.22744 0.99643 0.99321 0.90146 1.22654 0.98905 1.01010 0.90882 0.86250 1.20980 0.83172 0.78991 0.85025 1.90696 1.27540 1.48405 1.76272 1.43390 1.17665 1.48089 1.20870 1.18120 0.94914 0.92771 0.87136 1.21230 1.00402 0.94761 0.96374 1.18333 0.92315 0.97300 0.95421 1.21579 1.00692 0.90217 0.89805 1.21429 0.95527 1.02437 0.94103 1.28648 0.96158 0.84696 0.58909 1.93460 1.47149 1.69204 1.49099 1.93443 1.43153 1.71085 1.48484 1.21781 1.00533 0.92916 0.94412 1.17606 0.95771 0.97921 0.92232 1.20980 0.98669 0.94520 0.95254 1.21201 0.98235 0.99888 0.94574 0.89991 0.90636 0.88140 0.86046 0.72243 0.78617 0.75229 0.79713 0.83472 0.83106 0.80947 0.82928 0.86112 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.75 -57.40 18.00 19.04 0.34 -57.06 16 2 C 0.48 31.57 7.38 71.24 0.53 32.10 16 3 O -0.73 -50.57 17.18 19.06 0.33 -50.24 16 4 C -0.17 -8.04 3.51 -11.01 -0.04 -8.08 16 5 H 0.08 3.89 7.47 -2.39 -0.02 3.88 16 6 C -0.12 -4.22 7.61 31.12 0.24 -3.99 16 7 C -0.08 -1.92 7.63 31.12 0.24 -1.68 16 8 C -0.11 -3.85 3.64 -11.02 -0.04 -3.89 16 9 H 0.12 4.23 7.61 -2.39 -0.02 4.21 16 10 C 0.53 16.37 7.19 87.66 0.63 17.00 16 11 O -0.55 -22.36 13.30 -3.04 -0.04 -22.40 16 12 N -0.65 -11.82 5.31 -303.58 -1.61 -13.43 16 13 C 0.17 2.74 6.28 38.24 0.24 2.98 16 14 C -0.11 -0.74 9.69 22.67 0.22 -0.52 16 15 C -0.03 -0.26 5.74 -21.25 -0.12 -0.38 16 16 C -0.01 -0.01 9.73 22.31 0.22 0.20 16 17 C -0.12 -1.13 9.65 22.23 0.21 -0.92 16 18 C 0.32 6.20 9.78 22.86 0.22 6.43 16 19 O -0.76 -28.19 17.19 -127.47 -2.19 -30.38 16 20 O -0.73 -24.97 17.20 -127.47 -2.19 -27.17 16 21 C -0.08 -1.31 9.49 22.79 0.22 -1.10 16 22 C -0.03 -0.48 5.74 -21.28 -0.12 -0.60 16 23 C -0.08 -1.30 9.74 22.34 0.22 -1.08 16 24 C -0.12 -2.63 8.59 22.16 0.19 -2.44 16 25 H 0.08 2.57 8.14 -2.39 -0.02 2.55 16 26 H 0.07 2.86 8.01 -2.39 -0.02 2.84 16 27 H 0.10 2.01 8.09 -2.39 -0.02 1.99 16 28 H 0.12 1.81 8.14 -2.39 -0.02 1.79 16 29 H 0.44 4.08 8.82 -92.71 -0.82 3.26 16 30 H 0.20 -0.52 8.06 -2.91 -0.02 -0.54 16 31 H 0.23 -1.92 8.06 -2.91 -0.02 -1.94 16 32 H 0.19 1.60 7.73 -2.91 -0.02 1.58 16 33 H 0.33 10.78 8.90 -74.06 -0.66 10.12 16 34 H 0.33 10.06 8.90 -74.06 -0.66 9.40 16 35 H 0.17 3.14 7.73 -2.91 -0.02 3.12 16 36 H 0.15 2.25 8.06 -2.91 -0.02 2.23 16 37 H 0.12 3.63 6.16 -2.91 -0.02 3.61 16 Total: -1.00 -113.85 329.46 -4.70 -118.55 By element: Atomic # 1 Polarization: 50.47 SS G_CDS: -2.38 Total: 48.09 kcal Atomic # 6 Polarization: 30.99 SS G_CDS: 3.05 Total: 34.03 kcal Atomic # 7 Polarization: -11.82 SS G_CDS: -1.61 Total: -13.43 kcal Atomic # 8 Polarization: -183.49 SS G_CDS: -3.75 Total: -187.25 kcal Total: -113.85 -4.70 -118.55 kcal The number of atoms in the molecule is 37 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. REAL300009850711.mol2 38 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 88.834 kcal (2) G-P(sol) polarization free energy of solvation -113.850 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -25.017 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.704 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -118.554 kcal (6) G-S(sol) free energy of system = (1) + (5) -29.720 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.84 seconds