Wall clock time and date at job start Thu Jan 16 2020 23:50:24 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 1.21919 * 1 3 3 O 1.21921 * 120.00166 * 2 1 4 4 C 1.50700 * 119.99896 * 180.02562 * 2 1 3 5 5 O 1.42896 * 109.47265 * 359.97438 * 4 2 1 6 6 C 1.36000 * 116.99985 * 179.97438 * 5 4 2 7 7 C 1.38709 * 119.98041 * 0.28391 * 6 5 4 8 8 C 1.38109 * 120.01709 * 180.23092 * 7 6 5 9 9 C 1.38863 * 119.98193 * 359.48715 * 8 7 6 10 10 N 1.39941 * 120.02070 * 180.27779 * 9 8 7 11 11 C 1.46495 * 120.00086 * 180.02562 * 10 9 8 12 12 C 1.50703 * 109.47290 * 179.97438 * 11 10 9 13 13 C 1.38342 * 119.93843 * 269.72777 * 12 11 10 14 14 C 1.38396 * 120.24229 * 179.76648 * 13 12 11 15 15 C 1.37947 * 120.12347 * 0.50567 * 14 13 12 16 16 C 1.39419 * 119.87649 * 359.75067 * 15 14 13 17 Xx 1.56994 * 120.12229 * 179.97438 * 16 15 14 18 17 O 1.42001 * 120.00309 * 180.02562 * 17 16 15 19 18 O 1.42004 * 119.99866 * 0.02562 * 17 16 15 20 19 C 1.37997 * 119.93517 * 89.99726 * 12 11 10 21 20 C 1.38866 * 119.96096 * 0.25439 * 9 8 7 22 21 C 1.38109 * 119.97704 * 0.02562 * 21 9 8 23 22 H 1.09009 * 109.46655 * 239.99450 * 4 2 1 24 23 H 1.08999 * 109.47263 * 120.00051 * 4 2 1 25 24 H 1.07998 * 119.98839 * 359.97438 * 7 6 5 26 25 H 1.08002 * 120.01139 * 179.77132 * 8 7 6 27 26 H 0.97001 * 119.99664 * 0.02562 * 10 9 8 28 27 H 1.08999 * 109.47146 * 300.00393 * 11 10 9 29 28 H 1.09002 * 109.47180 * 59.99736 * 11 10 9 30 29 H 1.08005 * 119.88012 * 359.97438 * 13 12 11 31 30 H 1.08004 * 119.93574 * 180.23233 * 14 13 12 32 31 H 1.08003 * 120.06742 * 179.77116 * 15 14 13 33 32 H 0.96691 * 114.00090 * 179.97438 * 18 17 16 34 33 H 0.96707 * 113.99969 * 180.02562 * 19 17 16 35 34 H 1.07992 * 120.06759 * 359.96297 * 20 12 11 36 35 H 1.08000 * 120.00913 * 180.02562 * 21 9 8 37 36 H 1.08003 * 119.98457 * 180.02562 * 22 21 9 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 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 8 1.0441 -2.3912 -0.0005 6 6 1.5639 -3.6480 -0.0015 7 6 2.9391 -3.8292 0.0034 8 6 3.4678 -5.1051 -0.0025 9 6 2.6223 -6.2067 -0.0025 10 7 3.1572 -7.4998 -0.0025 11 6 2.2648 -8.6616 -0.0031 12 6 3.0856 -9.9255 -0.0037 13 6 3.4569 -10.5071 -1.2027 14 6 4.2146 -11.6651 -1.2106 15 6 4.5951 -12.2516 -0.0215 16 6 4.2193 -11.6728 1.1899 17 8 4.2640 -11.7442 3.7790 18 8 5.4217 -13.5269 2.5416 19 6 3.4607 -10.5036 1.1919 20 6 1.2457 -6.0243 -0.0019 21 6 0.7187 -4.7477 -0.0019 22 1 2.5994 -1.3631 0.8894 23 1 2.5993 -1.3625 -0.8906 24 1 3.5965 -2.9724 0.0075 25 1 4.5386 -5.2461 -0.0024 26 1 4.1189 -7.6269 -0.0022 27 1 1.6356 -8.6369 0.8866 28 1 1.6363 -8.6366 -0.8933 29 1 3.1571 -10.0539 -2.1362 30 1 4.5049 -12.1129 -2.1496 31 1 5.1834 -13.1574 -0.0287 32 1 4.5742 -12.2238 4.5592 33 1 5.6368 -13.8599 3.4236 34 1 3.1672 -10.0509 2.1274 35 1 0.5874 -6.8804 -0.0015 36 1 -0.3519 -4.6057 -0.0011 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) 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 REAL300018329493.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:50:24 Heat of formation + Delta-G solvation = -26.382102 kcal Electronic energy + Delta-G solvation = -22720.093700 eV Core-core repulsion = 18790.002739 eV Total energy + Delta-G solvation = -3930.090961 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.118 amu Computer time = 0.79 seconds Orbital eigenvalues (eV) -42.12928 -41.07200 -40.20519 -39.24156 -37.01701 -35.16039 -33.56669 -32.77087 -32.03704 -31.08813 -30.59939 -30.46293 -29.17520 -27.10091 -24.68641 -23.74398 -23.28760 -22.35496 -20.66875 -19.81512 -19.10776 -18.18280 -17.76205 -17.60204 -16.93785 -16.93673 -16.36690 -15.82624 -15.74162 -15.70815 -15.48507 -15.24808 -14.90970 -14.70970 -14.31906 -14.26890 -14.18173 -13.83579 -13.70946 -13.39627 -13.37986 -12.66301 -12.50387 -12.35567 -10.85673 -10.67684 -10.63065 -10.59992 -10.54548 -10.49844 -9.92762 -9.28923 -9.25085 -9.17962 -8.45736 -6.17686 -1.95884 -0.51268 -0.31802 -0.11925 -0.08572 1.27877 1.63404 2.10038 2.18573 2.73471 2.82382 3.09484 3.19318 3.20982 3.27744 3.44794 3.56175 3.62496 3.77400 3.83035 3.91766 4.06449 4.16603 4.24180 4.28422 4.34406 4.43187 4.51322 4.59237 4.66697 4.83280 4.85449 4.89346 4.95054 5.10081 5.14440 5.35178 5.56757 5.76851 7.55516 7.66699 7.76495 8.03021 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.032661 B = 0.002498 C = 0.002430 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 857.098324 B =11204.773811 C =11518.039243 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.715 6.715 2 C 0.470 3.530 3 O -0.723 6.723 4 C 0.004 3.996 5 O -0.261 6.261 6 C 0.193 3.807 7 C -0.177 4.177 8 C -0.059 4.059 9 C 0.235 3.765 10 N -0.540 5.540 11 C 0.126 3.874 12 C -0.072 4.072 13 C -0.050 4.050 14 C -0.053 4.053 15 C -0.119 4.119 16 C 0.287 3.713 17 O -1.092 7.092 18 O -1.099 7.099 19 C -0.101 4.101 20 C -0.076 4.076 21 C -0.105 4.105 22 H 0.114 0.886 23 H 0.119 0.881 24 H 0.166 0.834 25 H 0.193 0.807 26 H 0.438 0.562 27 H 0.137 0.863 28 H 0.194 0.806 29 H 0.233 0.767 30 H 0.212 0.788 31 H 0.133 0.867 32 H 0.233 0.767 33 H 0.232 0.768 34 H 0.146 0.854 35 H 0.208 0.792 36 H 0.170 0.830 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.396 1.152 -24.253 24.675 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 -0.632 6.632 2 C 0.308 3.692 3 O -0.641 6.641 4 C -0.072 4.072 5 O -0.168 6.168 6 C 0.140 3.860 7 C -0.197 4.197 8 C -0.078 4.078 9 C 0.111 3.889 10 N -0.164 5.164 11 C 0.005 3.995 12 C -0.072 4.072 13 C -0.067 4.067 14 C -0.070 4.070 15 C -0.138 4.138 16 C 0.278 3.722 17 O -0.914 6.914 18 O -0.921 6.921 19 C -0.119 4.119 20 C -0.094 4.094 21 C -0.126 4.126 22 H 0.131 0.869 23 H 0.137 0.863 24 H 0.184 0.816 25 H 0.210 0.790 26 H 0.280 0.720 27 H 0.154 0.846 28 H 0.211 0.789 29 H 0.249 0.751 30 H 0.228 0.772 31 H 0.150 0.850 32 H 0.059 0.941 33 H 0.059 0.941 34 H 0.164 0.836 35 H 0.225 0.775 36 H 0.188 0.812 Dipole moment (debyes) X Y Z Total from point charges -5.360 2.072 -25.605 26.242 hybrid contribution 1.841 -1.427 3.455 4.167 sum -3.519 0.645 -22.151 22.438 Atomic orbital electron populations 1.90685 1.19785 1.91128 1.61581 1.18927 0.86551 0.87685 0.76055 1.90738 1.74394 1.35128 1.63887 1.24178 0.92813 0.84914 1.05286 1.86400 1.38441 1.13298 1.78612 1.20853 0.94219 0.85705 0.85258 1.21922 0.93258 1.00996 1.03532 1.21612 1.03208 0.88891 0.94073 1.18772 0.93848 0.84648 0.91599 1.46779 1.13593 1.03796 1.52227 1.21722 0.90829 0.76609 1.10312 1.19728 1.01307 0.98629 0.87565 1.22349 0.91935 0.92703 0.99724 1.21878 0.96129 0.95540 0.93497 1.22110 1.01087 1.02888 0.87678 1.28438 1.00386 0.89892 0.53468 1.93297 1.88361 1.72209 1.37506 1.93352 1.92302 1.81712 1.24684 1.21719 0.96191 0.91841 1.02163 1.21670 0.92824 0.98648 0.96246 1.21196 1.02685 0.89038 0.99644 0.86873 0.86313 0.81625 0.78960 0.72009 0.84555 0.78940 0.75083 0.77173 0.84969 0.94051 0.94127 0.83649 0.77490 0.81213 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.72 -41.74 17.40 25.18 0.44 -41.30 16 2 C 0.47 23.49 8.13 71.24 0.58 24.07 16 3 O -0.72 -42.04 18.00 19.05 0.34 -41.69 16 4 C 0.00 0.11 5.30 71.24 0.38 0.49 16 5 O -0.26 -5.67 9.67 -74.57 -0.72 -6.39 16 6 C 0.19 1.17 6.69 22.49 0.15 1.32 16 7 C -0.18 0.14 9.03 22.35 0.20 0.35 16 8 C -0.06 0.55 9.89 22.39 0.22 0.78 16 9 C 0.24 -2.90 6.66 38.15 0.25 -2.64 16 10 N -0.54 7.95 5.73 -342.98 -1.97 5.99 16 11 C 0.13 -1.77 5.04 85.64 0.43 -1.33 16 12 C -0.07 0.07 5.24 -19.90 -0.10 -0.03 16 13 C -0.05 0.31 9.70 22.33 0.22 0.52 16 14 C -0.05 -0.23 10.03 22.24 0.22 -0.01 16 15 C -0.12 -3.16 9.75 22.49 0.22 -2.94 16 16 C 0.29 11.51 9.80 22.83 0.22 11.74 16 17 O -1.09 -89.92 17.25 -127.47 -2.20 -92.12 16 18 O -1.10 -92.99 17.25 -127.47 -2.20 -95.19 16 19 C -0.10 -2.15 9.40 22.49 0.21 -1.94 16 20 C -0.08 0.87 9.31 22.39 0.21 1.07 16 21 C -0.11 0.20 9.98 22.35 0.22 0.43 16 22 H 0.11 2.34 7.65 -2.38 -0.02 2.32 16 23 H 0.12 2.31 7.67 -2.39 -0.02 2.29 16 24 H 0.17 -0.09 6.29 -2.91 -0.02 -0.11 16 25 H 0.19 -2.87 8.06 -2.91 -0.02 -2.90 16 26 H 0.44 -6.78 8.48 -92.71 -0.79 -7.56 16 27 H 0.14 -1.88 7.89 -2.39 -0.02 -1.90 16 28 H 0.19 -4.80 7.89 -2.39 -0.02 -4.82 16 29 H 0.23 -4.64 8.06 -2.91 -0.02 -4.67 16 30 H 0.21 -1.02 8.06 -2.91 -0.02 -1.04 16 31 H 0.13 4.63 7.77 -2.91 -0.02 4.61 16 32 H 0.23 20.03 8.90 -74.06 -0.66 19.37 16 33 H 0.23 20.30 8.90 -74.05 -0.66 19.64 16 34 H 0.15 3.95 7.77 -2.91 -0.02 3.93 16 35 H 0.21 -4.06 6.73 -2.91 -0.02 -4.08 16 36 H 0.17 -0.29 8.06 -2.91 -0.02 -0.31 16 Total: -1.00 -209.04 327.42 -5.02 -214.06 By element: Atomic # 1 Polarization: 27.13 SS G_CDS: -2.36 Total: 24.77 kcal Atomic # 6 Polarization: 28.23 SS G_CDS: 3.64 Total: 31.87 kcal Atomic # 7 Polarization: 7.95 SS G_CDS: -1.97 Total: 5.99 kcal Atomic # 8 Polarization: -272.36 SS G_CDS: -4.34 Total: -276.69 kcal Total: -209.04 -5.02 -214.06 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. REAL300018329493.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 187.681 kcal (2) G-P(sol) polarization free energy of solvation -209.040 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -21.359 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.023 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -214.064 kcal (6) G-S(sol) free energy of system = (1) + (5) -26.382 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.79 seconds