Wall clock time and date at job start Mon Jan 13 2020 20:46:38 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 1.21288 * 1 3 3 C 1.50696 * 120.00213 * 2 1 4 4 C 1.52995 * 109.47088 * 0.02562 * 3 2 1 5 5 C 1.50706 * 109.47049 * 180.02562 * 4 3 2 6 6 C 1.38067 * 120.14080 * 264.99969 * 5 4 3 7 7 C 1.38398 * 120.05509 * 179.97438 * 6 5 4 8 8 C 1.38362 * 120.38138 * 359.97438 * 7 6 5 9 9 C 1.37979 * 120.07262 * 359.97438 * 8 7 6 10 10 C 1.39083 * 120.14532 * 84.72111 * 5 4 3 11 Xx 1.57030 * 132.97487 * 0.59711 * 10 5 4 12 11 O 1.41999 * 126.47454 * 359.39887 * 11 10 5 13 12 O 1.42104 * 107.04562 * 179.59430 * 11 10 5 14 13 C 1.42659 * 108.78333 * 359.80999 * 13 11 10 15 14 N 1.34777 * 119.99489 * 180.02562 * 2 1 3 16 15 C 1.47085 * 120.87977 * 179.71939 * 15 2 1 17 16 C 1.53693 * 108.27605 * 128.75058 * 16 15 2 18 17 N 1.46899 * 109.25748 * 54.08495 * 17 16 15 19 18 C 1.46895 * 111.00431 * 172.60353 * 18 17 16 20 19 C 1.50700 * 109.47299 * 314.30322 * 19 18 17 21 20 N 1.32102 * 126.53837 * 269.68722 * 20 19 18 22 21 N 1.28943 * 107.64595 * 179.86757 * 21 20 19 23 22 N 1.28785 * 108.88828 * 0.39720 * 22 21 20 24 23 N 1.28936 * 108.89302 * 359.75162 * 23 22 21 25 24 C 1.46897 * 111.26954 * 296.75746 * 18 17 16 26 25 C 1.47083 * 120.88334 * 359.97438 * 15 2 1 27 26 H 1.09007 * 109.46592 * 240.00167 * 3 2 1 28 27 H 1.08997 * 109.47155 * 120.00427 * 3 2 1 29 28 H 1.08998 * 109.47472 * 60.00268 * 4 3 2 30 29 H 1.09005 * 109.47189 * 299.99877 * 4 3 2 31 30 H 1.08003 * 119.97369 * 359.97438 * 6 5 4 32 31 H 1.08004 * 119.80705 * 180.02562 * 7 6 5 33 32 H 1.07995 * 119.96172 * 180.02562 * 8 7 6 34 33 H 0.96700 * 114.00017 * 180.20426 * 12 11 10 35 34 H 1.09003 * 109.50694 * 240.01627 * 14 13 11 36 35 H 1.08999 * 109.47164 * 119.96929 * 14 13 11 37 36 H 1.08992 * 109.62895 * 248.52316 * 16 15 2 38 37 H 1.08996 * 109.62638 * 9.10127 * 16 15 2 39 38 H 1.08995 * 109.65316 * 294.08149 * 17 16 15 40 39 H 1.09000 * 109.44281 * 173.96063 * 17 16 15 41 40 H 1.08998 * 109.47027 * 74.29870 * 19 18 17 42 41 H 1.08995 * 109.47629 * 194.30274 * 19 18 17 43 42 H 1.08998 * 109.49173 * 303.13942 * 25 18 17 44 43 H 1.09002 * 109.51804 * 183.07730 * 25 18 17 45 44 H 1.08990 * 109.62656 * 350.90185 * 26 15 2 46 45 H 1.09007 * 109.62641 * 111.28719 * 26 15 2 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3050 0.0000 4 6 0.9722 2.4680 0.0006 5 6 1.7258 3.7731 0.0000 6 6 1.9832 4.4256 1.1892 7 6 2.6759 5.6237 1.1866 8 6 3.1151 6.1755 -0.0038 9 6 2.8646 5.5318 -1.1982 10 6 2.1700 4.3225 -1.1980 11 8 1.4168 2.6853 -3.1691 12 8 2.6999 4.8506 -3.4857 13 6 3.2029 5.8711 -2.6251 14 7 1.8867 -1.1673 -0.0005 15 6 3.3573 -1.1900 -0.0067 16 6 3.8300 -2.1085 1.1313 17 7 3.1885 -3.4226 0.9914 18 6 3.7435 -4.3845 1.9528 19 6 5.2472 -4.2842 1.9527 20 7 6.0812 -4.9713 1.1928 21 7 7.2789 -4.5972 1.4896 22 7 7.2194 -3.7047 2.4162 23 7 5.9829 -3.4965 2.7165 24 6 1.7297 -3.3210 1.1308 25 6 1.1709 -2.4522 -0.0005 26 1 2.5931 1.3627 -0.8901 27 1 2.5931 1.3627 0.8899 28 1 0.3459 2.4101 0.8908 29 1 0.3452 2.4105 -0.8892 30 1 1.6438 4.0006 2.1223 31 1 2.8754 6.1305 2.1193 32 1 3.6554 7.1106 0.0021 33 1 1.4517 2.5790 -4.1296 34 1 2.7500 6.8266 -2.8899 35 1 4.2852 5.9387 -2.7355 36 1 3.7136 -1.5734 -0.9628 37 1 3.7397 -0.1817 0.1520 38 1 3.5580 -1.6715 2.0920 39 1 4.9124 -2.2247 1.0779 40 1 3.3647 -4.1611 2.9501 41 1 3.4468 -5.3942 1.6692 42 1 1.4869 -2.8672 2.0916 43 1 1.2885 -4.3163 1.0770 44 1 0.1072 -2.2787 0.1622 45 1 1.3179 -2.9532 -0.9574 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300019953539.mol2 46 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 20:46:38 Heat of formation + Delta-G solvation = 176.076200 kcal Electronic energy + Delta-G solvation = -31797.784370 eV Core-core repulsion = 27280.793253 eV Total energy + Delta-G solvation = -4516.991116 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 344.173 amu Computer time = 3.32 seconds Orbital eigenvalues (eV) -41.14402 -40.61952 -40.02565 -37.89772 -35.73977 -34.63732 -34.34027 -32.36145 -31.59255 -31.17089 -30.59229 -30.21541 -30.13629 -27.64147 -26.04297 -25.41136 -24.11632 -23.41504 -22.27964 -21.42550 -20.84156 -20.54023 -19.45505 -18.74729 -17.46152 -16.75627 -16.61801 -16.03365 -15.68222 -15.25827 -15.20995 -15.08562 -14.93868 -14.76485 -14.59651 -14.21724 -14.07913 -13.87584 -13.62820 -13.55830 -13.38026 -13.26640 -13.04762 -12.71850 -12.44945 -12.09874 -11.89276 -11.80852 -11.59522 -11.41033 -11.17720 -11.08911 -10.83924 -10.81152 -10.14265 -10.05245 -9.99051 -9.74400 -9.34417 -9.05728 -8.93659 -8.70226 -8.36657 -8.33681 -8.03025 -7.61593 -5.83767 -2.22393 0.12632 0.19826 2.56156 2.58931 2.94669 3.55400 3.66962 3.88936 3.93259 4.11325 4.21992 4.38453 4.52678 4.62399 4.64469 4.72917 4.78123 4.91402 5.03656 5.11112 5.15324 5.18078 5.19024 5.27144 5.28158 5.33530 5.35324 5.42682 5.51581 5.59421 5.62987 5.67162 5.69031 5.78953 5.81692 5.87974 5.95561 6.14529 6.20728 6.25251 6.32314 6.54242 7.08274 7.24187 7.36461 7.45559 7.53741 7.98079 8.05653 8.11768 8.57969 11.34330 Molecular weight = 344.17amu Principal moments of inertia in cm(-1) A = 0.012304 B = 0.002664 C = 0.002475 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2275.155805 B =10506.764940 C =11308.818827 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.549 6.549 2 C 0.521 3.479 3 C -0.137 4.137 4 C -0.067 4.067 5 C -0.078 4.078 6 C -0.084 4.084 7 C -0.096 4.096 8 C -0.103 4.103 9 C -0.077 4.077 10 C 0.259 3.741 11 O -0.541 6.541 12 O -0.462 6.462 13 C 0.091 3.909 14 N -0.609 5.609 15 C 0.111 3.889 16 C 0.049 3.951 17 N -0.530 5.530 18 C 0.174 3.826 19 C 0.054 3.946 20 N -0.373 5.373 21 N -0.198 5.198 22 N -0.198 5.198 23 N -0.389 5.389 24 C 0.043 3.957 25 C 0.118 3.882 26 H 0.101 0.899 27 H 0.097 0.903 28 H 0.094 0.906 29 H 0.100 0.900 30 H 0.164 0.836 31 H 0.153 0.847 32 H 0.161 0.839 33 H 0.354 0.646 34 H 0.068 0.932 35 H 0.070 0.930 36 H 0.078 0.922 37 H 0.084 0.916 38 H 0.037 0.963 39 H 0.098 0.902 40 H 0.039 0.961 41 H 0.082 0.918 42 H 0.035 0.965 43 H 0.087 0.913 44 H 0.093 0.907 45 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.066 22.445 -0.549 25.977 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 -0.428 6.428 2 C 0.309 3.691 3 C -0.177 4.177 4 C -0.104 4.104 5 C -0.079 4.079 6 C -0.102 4.102 7 C -0.114 4.114 8 C -0.121 4.121 9 C -0.078 4.078 10 C 0.244 3.756 11 O -0.374 6.374 12 O -0.402 6.402 13 C 0.009 3.991 14 N -0.342 5.342 15 C -0.012 4.012 16 C -0.079 4.079 17 N -0.256 5.256 18 C 0.045 3.955 19 C -0.228 4.228 20 N -0.238 5.238 21 N -0.190 5.190 22 N -0.189 5.189 23 N -0.255 5.255 24 C -0.086 4.086 25 C -0.004 4.004 26 H 0.119 0.881 27 H 0.116 0.884 28 H 0.113 0.887 29 H 0.119 0.881 30 H 0.181 0.819 31 H 0.171 0.829 32 H 0.178 0.822 33 H 0.191 0.809 34 H 0.086 0.914 35 H 0.087 0.913 36 H 0.097 0.903 37 H 0.102 0.898 38 H 0.055 0.945 39 H 0.116 0.884 40 H 0.057 0.943 41 H 0.101 0.899 42 H 0.054 0.946 43 H 0.105 0.895 44 H 0.111 0.889 45 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges -12.575 22.257 -0.511 25.569 hybrid contribution -0.836 -0.124 -0.250 0.882 sum -13.411 22.133 -0.762 25.890 Atomic orbital electron populations 1.90674 1.13827 1.87399 1.50867 1.20399 0.87798 0.85162 0.75726 1.21678 0.99114 0.91757 1.05107 1.20450 0.96710 0.86937 1.06324 1.20660 0.99826 1.00051 0.87329 1.21267 0.99191 0.94964 0.94756 1.21517 0.95689 0.95078 0.99075 1.21085 1.00855 1.01071 0.89109 1.23313 0.96360 0.89758 0.98361 1.30683 1.01055 0.85377 0.58529 1.93494 1.79079 1.38990 1.25824 1.94967 1.78175 1.37921 1.29148 1.20587 0.98937 0.94832 0.84719 1.48219 1.07533 1.05860 1.72618 1.22080 0.78347 1.00300 1.00467 1.22500 1.01343 0.88371 0.95733 1.61973 1.02813 1.08740 1.52055 1.19798 0.87321 0.95728 0.92701 1.24949 0.96893 1.00914 1.00007 1.74653 0.97128 1.26351 1.25692 1.77986 1.15651 1.12188 1.13156 1.77941 1.12362 1.15449 1.13144 1.74637 0.98879 1.25525 1.26496 1.22444 0.89039 1.00132 0.97022 1.21694 0.96967 0.82486 0.99275 0.88101 0.88449 0.88741 0.88135 0.81868 0.82922 0.82171 0.80905 0.91418 0.91299 0.90336 0.89754 0.94496 0.88353 0.94281 0.89942 0.94642 0.89494 0.88881 0.90690 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -0.55 -9.17 15.44 5.55 0.09 -9.08 16 2 C 0.52 7.36 7.71 -10.99 -0.08 7.28 16 3 C -0.14 -1.48 4.05 -27.89 -0.11 -1.60 16 4 C -0.07 -0.65 4.62 -27.88 -0.13 -0.78 16 5 C -0.08 -0.62 5.16 -104.37 -0.54 -1.16 16 6 C -0.08 -0.39 9.69 -39.59 -0.38 -0.77 16 7 C -0.10 -0.31 10.04 -39.48 -0.40 -0.71 16 8 C -0.10 -0.43 10.04 -39.63 -0.40 -0.83 16 9 C -0.08 -0.61 6.31 -104.35 -0.66 -1.27 16 10 C 0.26 2.65 9.97 -38.81 -0.39 2.26 16 11 O -0.54 -8.43 17.75 -56.57 -1.00 -9.43 16 12 O -0.46 -7.15 15.05 -56.57 -0.85 -8.00 16 13 C 0.09 0.91 7.74 35.92 0.28 1.18 16 14 N -0.61 -8.75 3.00 -172.20 -0.52 -9.26 16 15 C 0.11 1.63 6.53 -3.36 -0.02 1.61 16 16 C 0.05 0.90 5.17 -3.46 -0.02 0.88 16 17 N -0.53 -9.70 4.77 -235.50 -1.12 -10.83 16 18 C 0.17 3.62 5.90 -4.98 -0.03 3.59 16 19 C 0.05 1.45 6.12 -156.72 -0.96 0.49 16 20 N -0.37 -11.07 12.43 32.44 0.40 -10.66 16 21 N -0.20 -6.17 13.47 60.35 0.81 -5.35 16 22 N -0.20 -6.07 13.47 60.35 0.81 -5.25 16 23 N -0.39 -11.14 11.50 32.44 0.37 -10.77 16 24 C 0.04 0.62 5.58 -3.72 -0.02 0.60 16 25 C 0.12 1.65 6.59 -3.62 -0.02 1.63 16 26 H 0.10 1.17 7.99 -51.93 -0.41 0.75 16 27 H 0.10 0.86 7.67 -51.93 -0.40 0.46 16 28 H 0.09 0.81 8.01 -51.93 -0.42 0.39 16 29 H 0.10 1.26 7.29 -51.93 -0.38 0.88 16 30 H 0.16 0.39 8.06 -52.48 -0.42 -0.04 16 31 H 0.15 0.05 8.06 -52.48 -0.42 -0.37 16 32 H 0.16 0.21 8.06 -52.49 -0.42 -0.22 16 33 H 0.35 4.59 9.30 45.56 0.42 5.02 16 34 H 0.07 0.56 8.14 -51.93 -0.42 0.13 16 35 H 0.07 0.59 8.14 -51.93 -0.42 0.17 16 36 H 0.08 1.21 8.14 -51.93 -0.42 0.79 16 37 H 0.08 1.04 6.02 -51.93 -0.31 0.73 16 38 H 0.04 0.67 8.14 -51.93 -0.42 0.25 16 39 H 0.10 2.23 5.88 -51.93 -0.31 1.92 16 40 H 0.04 0.77 8.08 -51.93 -0.42 0.35 16 41 H 0.08 1.61 8.14 -51.93 -0.42 1.19 16 42 H 0.04 0.52 8.14 -51.93 -0.42 0.10 16 43 H 0.09 1.10 8.11 -51.93 -0.42 0.68 16 44 H 0.09 1.27 7.06 -51.93 -0.37 0.90 16 45 H 0.07 1.04 8.14 -51.93 -0.42 0.61 16 LS Contribution 374.65 15.07 5.65 5.65 Total: -1.00 -39.41 374.65 -6.48 -45.90 By element: Atomic # 1 Polarization: 21.94 SS G_CDS: -7.24 Total: 14.70 kcal Atomic # 6 Polarization: 16.28 SS G_CDS: -3.88 Total: 12.40 kcal Atomic # 7 Polarization: -52.89 SS G_CDS: 0.76 Total: -52.13 kcal Atomic # 8 Polarization: -24.74 SS G_CDS: -1.77 Total: -26.51 kcal Total LS contribution 5.65 Total: 5.65 kcal Total: -39.41 -6.48 -45.90 kcal The number of atoms in the molecule is 45 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. REAL300019953539.mol2 46 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 221.973 kcal (2) G-P(sol) polarization free energy of solvation -39.414 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 182.559 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.483 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.897 kcal (6) G-S(sol) free energy of system = (1) + (5) 176.076 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.32 seconds