Wall clock time and date at job start Mon Jan 13 2020 21:43:26 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 1.22263 * 1 3 3 O 1.22256 * 119.99649 * 2 1 4 4 C 1.47776 * 119.99961 * 179.97438 * 2 1 3 5 5 C 1.39677 * 120.01043 * 359.97438 * 4 2 1 6 6 C 1.37818 * 119.98129 * 180.02562 * 5 4 2 7 7 C 1.39560 * 120.01508 * 359.97438 * 6 5 4 8 8 C 1.48050 * 119.98634 * 180.02562 * 7 6 5 9 9 O 1.21529 * 120.00054 * 359.97438 * 8 7 6 10 10 N 1.34782 * 119.99908 * 180.02562 * 8 7 6 11 11 C 1.39565 * 119.99625 * 184.55078 * 10 8 7 12 12 C 1.37873 * 119.65328 * 144.78518 * 11 10 8 13 13 C 1.40272 * 119.56913 * 179.97438 * 12 11 10 14 14 C 1.40769 * 120.96831 * 180.02562 * 13 12 11 15 15 C 1.35724 * 119.99832 * 179.97438 * 14 13 12 16 16 C 1.40469 * 120.83868 * 359.97438 * 15 14 13 17 Xx 1.57007 * 119.71661 * 179.97438 * 16 15 14 18 17 O 1.41999 * 119.99708 * 359.97438 * 17 16 15 19 18 O 1.41994 * 120.00007 * 180.02562 * 17 16 15 20 19 C 1.38439 * 120.56624 * 359.79401 * 16 15 14 21 20 C 1.40171 * 119.50028 * 0.40562 * 20 16 15 22 21 C 1.40759 * 120.99047 * 179.87014 * 21 20 16 23 22 C 1.35858 * 119.90864 * 179.74374 * 22 21 20 24 23 C 1.39557 * 120.02531 * 0.27696 * 7 6 5 25 24 C 1.37818 * 120.01312 * 359.45326 * 24 7 6 26 25 H 1.07994 * 120.01145 * 0.04776 * 5 4 2 27 26 H 1.07999 * 119.99134 * 179.97438 * 6 5 4 28 27 H 0.97001 * 120.00038 * 4.55029 * 10 8 7 29 28 H 1.08004 * 120.21208 * 359.97151 * 12 11 10 30 29 H 1.08003 * 120.00142 * 359.92921 * 14 13 12 31 30 H 1.07997 * 119.58039 * 180.02562 * 15 14 13 32 31 H 0.96703 * 113.99605 * 179.97438 * 18 17 16 33 32 H 0.96701 * 113.99923 * 180.02562 * 19 17 16 34 33 H 1.07993 * 120.24801 * 180.02562 * 20 16 15 35 34 H 1.08002 * 120.04787 * 359.74437 * 22 21 20 36 35 H 1.08004 * 119.55325 * 179.97438 * 23 22 21 37 36 H 1.08002 * 119.99367 * 179.70316 * 24 7 6 38 37 H 1.08003 * 120.00624 * 180.25389 * 25 24 7 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 1.2226 0.0000 0.0000 3 8 1.8338 1.0588 0.0000 4 6 1.9615 -1.2798 0.0006 5 6 1.2633 -2.4895 0.0017 6 6 1.9530 -3.6827 0.0027 7 6 3.3486 -3.6824 0.0022 8 6 4.0889 -4.9646 0.0028 9 8 3.4812 -6.0170 0.0042 10 7 5.4367 -4.9645 0.0028 11 6 6.1345 -6.1695 -0.0926 12 6 7.3233 -6.2160 -0.7894 13 6 8.0234 -7.4278 -0.8836 14 6 9.2400 -7.5087 -1.5872 15 6 9.9013 -8.6913 -1.6655 16 6 9.3881 -9.8454 -1.0507 17 8 11.3990 -11.2548 -1.8756 18 8 9.6611 -12.3703 -0.5399 19 6 8.1965 -9.7978 -0.3475 20 6 7.4956 -8.5872 -0.2581 21 6 6.2800 -8.5039 0.4465 22 6 5.6215 -7.3180 0.5235 23 6 4.0467 -2.4739 0.0064 24 6 3.3581 -1.2801 -0.0003 25 1 0.1834 -2.4899 0.0013 26 1 1.4134 -4.6182 0.0040 27 1 5.9217 -4.1271 0.0690 28 1 7.7129 -5.3251 -1.2596 29 1 9.6468 -6.6298 -2.0652 30 1 10.8343 -8.7456 -2.2066 31 1 11.8096 -12.1302 -1.8864 32 1 10.2146 -13.1541 -0.6604 33 1 7.8069 -10.6881 0.1235 34 1 5.8712 -9.3814 0.9254 35 1 4.6890 -7.2607 1.0653 36 1 5.1267 -2.4743 0.0108 37 1 3.8985 -0.3450 -0.0012 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850674.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 21:43:26 Heat of formation + Delta-G solvation = -16.214775 kcal Electronic energy + Delta-G solvation = -26325.839393 eV Core-core repulsion = 22038.822378 eV Total energy + Delta-G solvation = -4287.017015 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.102 amu Computer time = 1.16 seconds Orbital eigenvalues (eV) -42.26189 -41.30309 -40.25865 -38.70369 -37.84384 -35.70309 -35.09365 -34.02337 -33.14935 -32.57612 -32.41564 -31.92585 -31.20764 -29.71868 -26.05836 -24.87827 -24.02871 -23.48432 -23.24174 -22.10535 -20.65018 -19.52489 -19.09747 -18.03871 -17.57916 -17.34799 -16.80745 -16.40733 -16.25950 -16.05850 -15.80641 -15.74659 -15.69164 -15.23280 -15.16078 -15.12964 -14.89465 -14.71442 -14.52577 -14.40044 -13.94586 -13.57054 -13.48593 -13.38982 -13.08232 -12.33348 -12.07131 -11.70842 -11.34984 -11.23579 -11.19721 -11.14554 -10.52006 -10.40113 -10.20705 -10.02798 -10.00372 -9.91783 -9.76875 -9.09017 -6.59134 -2.85579 -1.11954 -0.66248 -0.42084 0.36715 0.54784 1.27564 1.60588 1.77748 2.55249 2.68509 2.87206 3.10947 3.28933 3.38902 3.42679 3.49356 3.65321 3.80733 3.88923 3.92693 4.01132 4.04947 4.23254 4.33890 4.37902 4.44880 4.47568 4.59382 4.74317 4.75475 4.86109 4.96590 4.99103 5.06812 5.14547 5.18374 5.21999 5.28145 5.61789 5.65081 5.82504 6.20485 6.40603 6.58793 6.87769 7.78607 8.14159 Molecular weight = 323.10amu Principal moments of inertia in cm(-1) A = 0.037405 B = 0.002124 C = 0.002030 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 748.386142 B =13177.094073 C =13793.000743 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.725 6.725 2 C 0.496 3.504 3 O -0.720 6.720 4 C -0.145 4.145 5 C -0.101 4.101 6 C -0.065 4.065 7 C -0.139 4.139 8 C 0.579 3.421 9 O -0.539 6.539 10 N -0.654 5.654 11 C 0.169 3.831 12 C -0.113 4.113 13 C -0.034 4.034 14 C -0.010 4.010 15 C -0.121 4.121 16 C 0.319 3.681 17 O -0.735 6.735 18 O -0.755 6.755 19 C -0.076 4.076 20 C -0.034 4.034 21 C -0.073 4.073 22 C -0.110 4.110 23 C -0.068 4.068 24 C -0.095 4.095 25 H 0.117 0.883 26 H 0.149 0.851 27 H 0.434 0.566 28 H 0.189 0.811 29 H 0.225 0.775 30 H 0.181 0.819 31 H 0.333 0.667 32 H 0.331 0.669 33 H 0.177 0.823 34 H 0.160 0.840 35 H 0.140 0.860 36 H 0.183 0.817 37 H 0.131 0.869 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.409 -16.620 -1.126 26.344 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 -0.644 6.644 2 C 0.335 3.665 3 O -0.638 6.638 4 C -0.147 4.147 5 C -0.120 4.120 6 C -0.084 4.084 7 C -0.142 4.142 8 C 0.369 3.631 9 O -0.417 6.417 10 N -0.301 5.301 11 C 0.074 3.926 12 C -0.134 4.134 13 C -0.035 4.035 14 C -0.027 4.027 15 C -0.139 4.139 16 C 0.314 3.686 17 O -0.567 6.567 18 O -0.586 6.586 19 C -0.093 4.093 20 C -0.035 4.035 21 C -0.092 4.092 22 C -0.129 4.129 23 C -0.086 4.086 24 C -0.114 4.114 25 H 0.135 0.865 26 H 0.166 0.834 27 H 0.276 0.724 28 H 0.206 0.794 29 H 0.242 0.758 30 H 0.198 0.802 31 H 0.168 0.832 32 H 0.166 0.834 33 H 0.194 0.806 34 H 0.177 0.823 35 H 0.158 0.842 36 H 0.201 0.799 37 H 0.149 0.851 Dipole moment (debyes) X Y Z Total from point charges 18.942 -15.600 -1.014 24.560 hybrid contribution 0.706 -1.879 0.066 2.008 sum 19.648 -17.478 -0.948 26.314 Atomic orbital electron populations 1.90668 1.19483 1.91399 1.62802 1.17619 0.85910 0.87107 0.75863 1.90653 1.74201 1.36207 1.62732 1.22228 0.96771 0.97038 0.98654 1.21323 1.00517 0.91404 0.98744 1.21252 0.93583 0.97606 0.95955 1.19847 0.93808 0.92862 1.07689 1.18202 0.82023 0.88239 0.74663 1.90762 1.68809 1.33131 1.48968 1.43225 1.05525 1.09450 1.71861 1.18004 0.92848 0.86248 0.95491 1.21229 0.94502 0.98541 0.99100 1.18292 0.95400 0.92885 0.96879 1.21550 0.90931 0.94411 0.95831 1.21393 1.05152 0.85080 1.02229 1.28653 0.83949 0.48966 1.07051 1.93444 1.52896 1.28235 1.82132 1.93445 1.49412 1.33461 1.82291 1.21847 0.90043 0.99963 0.97494 1.17672 0.95740 0.88222 1.01867 1.21050 0.91858 0.99100 0.97164 1.21239 1.00888 0.92047 0.98763 1.21534 1.01463 0.89250 0.96360 1.21432 0.92327 0.99753 0.97839 0.86471 0.83375 0.72445 0.79364 0.75827 0.80164 0.83192 0.83408 0.80582 0.82269 0.84244 0.79946 0.85082 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 -0.73 -51.63 17.23 17.90 0.31 -51.32 16 2 C 0.50 32.15 8.01 70.34 0.56 32.71 16 3 O -0.72 -50.07 17.23 17.93 0.31 -49.76 16 4 C -0.14 -6.98 5.88 -20.06 -0.12 -7.10 16 5 C -0.10 -4.20 9.58 22.52 0.22 -3.98 16 6 C -0.07 -2.03 9.58 22.49 0.22 -1.82 16 7 C -0.14 -3.42 5.88 -20.04 -0.12 -3.54 16 8 C 0.58 11.29 7.61 86.85 0.66 11.95 16 9 O -0.54 -13.51 13.73 -3.81 -0.05 -13.56 16 10 N -0.65 -6.60 5.25 -306.00 -1.61 -8.21 16 11 C 0.17 1.54 6.28 38.27 0.24 1.78 16 12 C -0.11 -0.30 9.69 22.68 0.22 -0.08 16 13 C -0.03 -0.14 5.74 -21.26 -0.12 -0.26 16 14 C -0.01 0.00 9.73 22.31 0.22 0.21 16 15 C -0.12 -0.96 9.65 22.23 0.21 -0.75 16 16 C 0.32 5.32 9.78 22.86 0.22 5.54 16 17 O -0.74 -24.26 17.20 -127.47 -2.19 -26.45 16 18 O -0.75 -26.06 17.19 -127.47 -2.19 -28.25 16 19 C -0.08 -0.94 9.49 22.79 0.22 -0.73 16 20 C -0.03 -0.29 5.74 -21.28 -0.12 -0.42 16 21 C -0.07 -0.67 9.74 22.33 0.22 -0.46 16 22 C -0.11 -1.33 8.59 22.16 0.19 -1.14 16 23 C -0.07 -1.56 9.52 22.49 0.21 -1.35 16 24 C -0.10 -3.47 9.58 22.51 0.22 -3.25 16 25 H 0.12 5.17 7.63 -2.91 -0.02 5.14 16 26 H 0.15 4.10 7.64 -2.91 -0.02 4.08 16 27 H 0.43 1.37 6.85 -92.71 -0.63 0.74 16 28 H 0.19 -0.97 8.06 -2.91 -0.02 -0.99 16 29 H 0.23 -2.04 8.06 -2.91 -0.02 -2.07 16 30 H 0.18 1.42 7.73 -2.91 -0.02 1.40 16 31 H 0.33 9.65 8.90 -74.06 -0.66 8.99 16 32 H 0.33 10.03 8.90 -74.06 -0.66 9.37 16 33 H 0.18 2.35 7.73 -2.91 -0.02 2.33 16 34 H 0.16 0.96 8.06 -2.91 -0.02 0.94 16 35 H 0.14 2.24 6.19 -2.91 -0.02 2.22 16 36 H 0.18 1.80 6.40 -2.91 -0.02 1.78 16 37 H 0.13 4.86 7.63 -2.91 -0.02 4.84 16 Total: -1.00 -107.22 337.70 -4.25 -111.47 By element: Atomic # 1 Polarization: 40.93 SS G_CDS: -2.17 Total: 38.76 kcal Atomic # 6 Polarization: 23.98 SS G_CDS: 3.35 Total: 27.32 kcal Atomic # 7 Polarization: -6.60 SS G_CDS: -1.61 Total: -8.21 kcal Atomic # 8 Polarization: -165.53 SS G_CDS: -3.82 Total: -169.35 kcal Total: -107.22 -4.25 -111.47 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. REAL300009850674.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 95.256 kcal (2) G-P(sol) polarization free energy of solvation -107.218 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -11.961 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.254 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -111.471 kcal (6) G-S(sol) free energy of system = (1) + (5) -16.215 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.16 seconds