Wall clock time and date at job start Fri Jan 17 2020 01:32:21 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21921 * 119.99814 * 2 1 4 4 C 1.50696 * 120.00126 * 179.97438 * 2 1 3 5 5 N 1.46501 * 109.47352 * 0.02562 * 4 2 1 6 6 C 1.36952 * 125.07290 * 265.00163 * 5 4 2 7 7 C 1.34213 * 109.88428 * 179.97438 * 6 5 4 8 8 C 1.46470 * 106.99149 * 359.97438 * 7 6 5 9 9 C 1.40176 * 133.97729 * 179.97438 * 8 7 6 10 10 N 1.39567 * 120.24135 * 0.02562 * 9 8 7 11 11 C 1.46501 * 119.99701 * 179.97438 * 10 9 8 12 12 C 1.50699 * 109.46985 * 180.02562 * 11 10 9 13 13 C 1.38367 * 119.88026 * 90.00202 * 12 11 10 14 14 C 1.37972 * 120.12015 * 180.27878 * 13 12 11 15 15 C 1.39396 * 119.87940 * 359.51325 * 14 13 12 16 Xx 1.56990 * 120.12120 * 180.23537 * 15 14 13 17 16 O 1.42009 * 120.00140 * 180.24714 * 16 15 14 18 17 O 1.41999 * 120.00418 * 0.24924 * 16 15 14 19 18 C 1.39387 * 119.75447 * 0.47981 * 15 14 13 20 19 C 1.37980 * 119.87944 * 359.75381 * 19 15 14 21 20 C 1.38370 * 119.51141 * 180.27538 * 9 8 7 22 21 C 1.38702 * 120.29264 * 359.46826 * 21 9 8 23 22 C 1.37771 * 120.74174 * 0.54053 * 22 21 9 24 23 C 1.37700 * 125.06930 * 84.99293 * 5 4 2 25 24 H 1.08996 * 109.47397 * 240.00287 * 4 2 1 26 25 H 1.09002 * 109.46863 * 120.00694 * 4 2 1 27 26 H 1.08002 * 125.06036 * 359.97438 * 6 5 4 28 27 H 1.08007 * 126.50615 * 179.97438 * 7 6 5 29 28 H 0.96995 * 120.00114 * 359.97438 * 10 9 8 30 29 H 1.09002 * 109.46977 * 60.00088 * 11 10 9 31 30 H 1.09001 * 109.46964 * 300.00232 * 11 10 9 32 31 H 1.08002 * 119.93584 * 359.97438 * 13 12 11 33 32 H 1.07998 * 120.06208 * 179.72250 * 14 13 12 34 33 H 0.96697 * 113.99796 * 179.97438 * 17 16 15 35 34 H 0.96705 * 114.00490 * 179.97438 * 18 16 15 36 35 H 1.08004 * 120.06359 * 179.72831 * 19 15 14 37 36 H 1.07992 * 119.93983 * 179.97438 * 20 19 15 38 37 H 1.08002 * 119.85088 * 179.70462 * 21 9 8 39 38 H 1.08006 * 119.62744 * 180.30296 * 22 21 9 40 39 H 1.08003 * 119.97192 * 179.73954 * 23 22 21 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 -1.3050 0.0006 5 7 1.0208 -2.4186 0.0005 6 6 0.5833 -3.0800 1.1170 7 6 -0.2819 -4.0444 0.7667 8 6 -0.4090 -3.9962 -0.6917 9 6 -1.1464 -4.7325 -1.6294 10 7 -1.9831 -5.7676 -1.2094 11 6 -2.7517 -6.5332 -2.1939 12 6 -3.5690 -7.5834 -1.4866 13 6 -4.8509 -7.2867 -1.0585 14 6 -5.6013 -8.2426 -0.4053 15 6 -5.0697 -9.5124 -0.1859 16 8 -5.3746 -11.8972 0.7787 17 8 -7.2365 -10.3044 0.9923 18 6 -3.7778 -9.8058 -0.6194 19 6 -3.0344 -8.8407 -1.2673 20 6 -1.0346 -4.4289 -2.9747 21 6 -0.2078 -3.3966 -3.3926 22 6 0.5220 -2.6657 -2.4808 23 6 0.4324 -2.9564 -1.1224 24 1 2.5994 -1.3624 0.8906 25 1 2.5995 -1.3631 -0.8893 26 1 0.8889 -2.8586 2.1289 27 1 -0.7884 -4.7265 1.4335 28 1 -2.0557 -5.9800 -0.2658 29 1 -2.0685 -7.0144 -2.8938 30 1 -3.4160 -5.8619 -2.7381 31 1 -5.2629 -6.3035 -1.2317 32 1 -6.6001 -8.0086 -0.0676 33 1 -5.9723 -12.5015 1.2397 34 1 -7.6814 -11.0400 1.4351 35 1 -3.3593 -10.7866 -0.4481 36 1 -2.0332 -9.0669 -1.6032 37 1 -1.5965 -4.9957 -3.7022 38 1 -0.1323 -3.1656 -4.4450 39 1 1.1652 -1.8673 -2.8204 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018699242.mol2 40 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 01:32:21 Heat of formation + Delta-G solvation = 80.915976 kcal Electronic energy + Delta-G solvation = -25926.530218 eV Core-core repulsion = 21842.358432 eV Total energy + Delta-G solvation = -4084.171786 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 312.129 amu Computer time = 3.94 seconds Orbital eigenvalues (eV) -40.74972 -40.40939 -37.71412 -36.81716 -35.09929 -32.56974 -32.35534 -32.28504 -32.18706 -31.65077 -31.27849 -28.75327 -28.10128 -26.06785 -25.46647 -23.71240 -22.22516 -21.81642 -20.87365 -19.65610 -18.32831 -17.45641 -16.46469 -16.42230 -15.98466 -15.73130 -15.53748 -14.98870 -14.77952 -14.66909 -14.58631 -14.50897 -14.19034 -13.92017 -13.82916 -13.50337 -13.26985 -12.96961 -12.81411 -12.53993 -12.27584 -12.19096 -12.00313 -11.24831 -11.14312 -10.93944 -10.66659 -10.41146 -10.30875 -10.19990 -10.02583 -9.89233 -9.16850 -8.42252 -7.82224 -7.72950 -7.68038 -7.19843 -6.46076 -5.52288 -2.28148 -0.07832 0.15240 1.83406 2.24266 2.42845 3.33747 3.46381 3.54538 3.73209 3.75183 3.85658 4.00369 4.12057 4.48881 4.67135 4.91321 4.99435 5.00024 5.09625 5.17129 5.23921 5.27066 5.38821 5.52991 5.55780 5.56770 5.70458 5.86085 6.03419 6.12118 6.15900 6.34819 6.35816 6.37096 6.46688 6.68763 7.03682 7.09932 7.25820 7.39157 7.43911 7.56908 7.73892 7.97536 8.03771 10.31896 10.69550 Molecular weight = 312.13amu Principal moments of inertia in cm(-1) A = 0.023629 B = 0.002605 C = 0.002502 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1184.686785 B =10744.504987 C =11186.638359 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.671 6.671 2 C 0.481 3.519 3 O -0.693 6.693 4 C 0.032 3.968 5 N -0.440 5.440 6 C 0.059 3.941 7 C -0.218 4.218 8 C -0.164 4.164 9 C 0.252 3.748 10 N -0.747 5.747 11 C 0.170 3.830 12 C -0.091 4.091 13 C -0.055 4.055 14 C -0.109 4.109 15 C 0.327 3.673 16 O -0.678 6.678 17 O -0.675 6.675 18 C -0.110 4.110 19 C -0.056 4.056 20 C -0.243 4.243 21 C -0.066 4.066 22 C -0.166 4.166 23 C 0.154 3.846 24 H 0.086 0.914 25 H 0.083 0.917 26 H 0.157 0.843 27 H 0.134 0.866 28 H 0.399 0.601 29 H 0.077 0.923 30 H 0.078 0.922 31 H 0.170 0.830 32 H 0.174 0.826 33 H 0.333 0.667 34 H 0.333 0.667 35 H 0.174 0.826 36 H 0.170 0.830 37 H 0.112 0.888 38 H 0.116 0.884 39 H 0.110 0.890 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.642 -20.698 -5.708 22.475 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 -0.585 6.585 2 C 0.314 3.686 3 O -0.610 6.610 4 C -0.092 4.092 5 N -0.119 5.119 6 C -0.069 4.069 7 C -0.243 4.243 8 C -0.172 4.172 9 C 0.151 3.849 10 N -0.380 5.380 11 C 0.046 3.954 12 C -0.091 4.091 13 C -0.073 4.073 14 C -0.126 4.126 15 C 0.317 3.683 16 O -0.507 6.507 17 O -0.504 6.504 18 C -0.127 4.127 19 C -0.074 4.074 20 C -0.268 4.268 21 C -0.086 4.086 22 C -0.188 4.188 23 C 0.044 3.956 24 H 0.105 0.895 25 H 0.102 0.898 26 H 0.174 0.826 27 H 0.151 0.849 28 H 0.234 0.766 29 H 0.095 0.905 30 H 0.096 0.904 31 H 0.188 0.812 32 H 0.192 0.808 33 H 0.167 0.833 34 H 0.168 0.832 35 H 0.191 0.809 36 H 0.187 0.813 37 H 0.130 0.870 38 H 0.134 0.866 39 H 0.128 0.872 Dipole moment (debyes) X Y Z Total from point charges -5.869 -19.062 -6.529 20.986 hybrid contribution -1.091 -1.870 1.650 2.722 sum -6.960 -20.932 -4.878 22.592 Atomic orbital electron populations 1.90701 1.17244 1.89852 1.60743 1.18422 0.86891 0.85879 0.77367 1.90692 1.74055 1.33115 1.63100 1.23357 0.92666 0.90281 1.02885 1.43836 1.36543 1.27135 1.04341 1.21627 0.99303 0.94634 0.91331 1.21157 1.06304 1.04470 0.92409 1.18522 1.04294 1.01213 0.93128 1.16945 0.89167 0.86969 0.91844 1.44302 1.48977 1.36465 1.08218 1.20122 0.93605 0.90754 0.90967 1.20558 0.94839 0.95547 0.98157 1.21302 0.92587 0.98176 0.95248 1.21721 1.04513 0.87262 0.99138 1.28682 0.79756 0.69231 0.90676 1.93490 1.38456 1.36434 1.82298 1.93493 1.40794 1.33502 1.82600 1.21705 0.89548 1.03642 0.97821 1.21268 0.99848 0.89936 0.96367 1.20066 1.08973 1.04999 0.92748 1.20325 0.95568 0.94668 0.98073 1.19844 1.05821 1.03372 0.89783 1.17906 0.95315 0.93942 0.88451 0.89527 0.89834 0.82570 0.84863 0.76598 0.90481 0.90443 0.81224 0.80835 0.83263 0.83220 0.80880 0.81322 0.86953 0.86561 0.87150 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 60. 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 -0.67 -23.54 17.32 -20.23 -0.35 -23.89 16 2 C 0.48 15.34 8.12 36.00 0.29 15.63 16 3 O -0.69 -24.29 18.00 -20.23 -0.36 -24.65 16 4 C 0.03 0.78 6.56 -5.20 -0.03 0.74 16 5 N -0.44 -9.90 2.27 -115.70 -0.26 -10.17 16 6 C 0.06 1.14 11.28 -16.68 -0.19 0.96 16 7 C -0.22 -3.77 10.86 -37.69 -0.41 -4.18 16 8 C -0.16 -3.02 6.27 -104.99 -0.66 -3.68 16 9 C 0.25 3.69 6.68 -83.56 -0.56 3.13 16 10 N -0.75 -7.34 5.72 -59.63 -0.34 -7.68 16 11 C 0.17 1.01 5.03 -5.19 -0.03 0.98 16 12 C -0.09 -0.40 5.26 -104.52 -0.55 -0.95 16 13 C -0.06 -0.23 9.68 -39.63 -0.38 -0.62 16 14 C -0.11 -0.68 9.75 -39.25 -0.38 -1.06 16 15 C 0.33 2.84 9.80 -38.72 -0.38 2.46 16 16 O -0.68 -10.41 17.25 -57.73 -1.00 -11.41 16 17 O -0.67 -10.45 17.25 -57.73 -1.00 -11.44 16 18 C -0.11 -0.65 9.75 -39.25 -0.38 -1.03 16 19 C -0.06 -0.22 9.69 -39.62 -0.38 -0.60 16 20 C -0.24 -3.43 9.31 -39.36 -0.37 -3.79 16 21 C -0.07 -1.06 10.00 -39.58 -0.40 -1.45 16 22 C -0.17 -3.29 9.98 -39.39 -0.39 -3.69 16 23 C 0.15 3.32 6.80 -84.01 -0.57 2.75 16 24 H 0.09 1.85 8.12 -51.93 -0.42 1.43 16 25 H 0.08 1.86 8.14 -51.93 -0.42 1.44 16 26 H 0.16 2.57 8.06 -52.49 -0.42 2.15 16 27 H 0.13 1.81 8.06 -52.48 -0.42 1.39 16 28 H 0.40 3.68 8.29 -40.82 -0.34 3.35 16 29 H 0.08 0.39 7.88 -51.93 -0.41 -0.02 16 30 H 0.08 0.44 7.90 -51.93 -0.41 0.03 16 31 H 0.17 0.45 8.06 -52.49 -0.42 0.02 16 32 H 0.17 1.09 7.77 -52.49 -0.41 0.69 16 33 H 0.33 4.21 8.90 45.56 0.41 4.62 16 34 H 0.33 4.24 8.90 45.56 0.41 4.65 16 35 H 0.17 1.02 7.77 -52.48 -0.41 0.61 16 36 H 0.17 0.30 8.06 -52.49 -0.42 -0.12 16 37 H 0.11 1.20 6.72 -52.49 -0.35 0.85 16 38 H 0.12 1.52 8.06 -52.48 -0.42 1.09 16 39 H 0.11 2.22 8.06 -52.48 -0.42 1.80 16 LS Contribution 351.39 15.07 5.30 5.30 Total: -1.00 -45.70 351.39 -8.68 -54.39 By element: Atomic # 1 Polarization: 28.86 SS G_CDS: -4.90 Total: 23.96 kcal Atomic # 6 Polarization: 11.37 SS G_CDS: -5.77 Total: 5.60 kcal Atomic # 7 Polarization: -17.24 SS G_CDS: -0.60 Total: -17.84 kcal Atomic # 8 Polarization: -68.69 SS G_CDS: -2.71 Total: -71.40 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -45.70 -8.68 -54.39 kcal The number of atoms in the molecule is 39 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. REAL300018699242.mol2 40 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 135.301 kcal (2) G-P(sol) polarization free energy of solvation -45.703 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 89.598 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.682 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.385 kcal (6) G-S(sol) free energy of system = (1) + (5) 80.916 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.94 seconds