Wall clock time and date at job start Mon Jan 13 2020 22:06:02 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 1.21923 * 1 3 3 O 1.21926 * 119.99743 * 2 1 4 4 C 1.50698 * 120.00502 * 179.97438 * 2 1 3 5 5 C 1.54131 * 110.78245 * 115.81606 * 4 2 1 6 6 C 1.51202 * 103.98082 * 241.71003 * 5 4 2 7 7 C 1.46298 * 125.27837 * 179.89684 * 6 5 4 8 8 O 1.21714 * 120.00206 * 359.71490 * 7 6 5 9 9 N 1.34780 * 119.99547 * 179.71765 * 7 6 5 10 10 C 1.47020 * 125.64983 * 0.02562 * 9 7 6 11 11 C 1.54324 * 107.39983 * 181.10309 * 10 9 7 12 12 C 1.55159 * 102.94134 * 22.11770 * 11 10 9 13 13 C 1.53005 * 111.00250 * 206.38669 * 12 11 10 14 Xx 1.56991 * 109.47191 * 184.99854 * 13 12 11 15 14 O 1.42002 * 120.00215 * 149.99832 * 14 13 12 16 15 O 1.41996 * 120.00102 * 330.00149 * 14 13 12 17 16 C 1.47743 * 125.81887 * 179.97438 * 9 7 6 18 17 N 1.29428 * 109.44001 * 359.63004 * 6 5 4 19 18 N 1.39341 * 113.99238 * 0.24457 * 18 6 5 20 19 C 1.39597 * 125.54257 * 179.97438 * 19 18 6 21 20 C 1.38969 * 120.07964 * 179.74449 * 20 19 18 22 21 C 1.38088 * 119.91669 * 179.80993 * 21 20 19 23 22 C 1.38298 * 120.08192 * 0.44935 * 22 21 20 24 23 C 1.38296 * 120.15979 * 359.78708 * 23 22 21 25 24 C 1.38086 * 120.07779 * 359.97438 * 24 23 22 26 25 H 1.08998 * 110.52505 * 238.66631 * 4 2 1 27 26 H 1.08995 * 110.63629 * 123.03389 * 5 4 2 28 27 H 1.09004 * 110.42010 * 0.27619 * 5 4 2 29 28 H 1.09002 * 109.88367 * 61.60808 * 10 9 7 30 29 H 1.09000 * 109.88319 * 300.59426 * 10 9 7 31 30 H 1.09004 * 110.71964 * 140.48013 * 11 10 9 32 31 H 1.08999 * 110.72009 * 263.75165 * 11 10 9 33 32 H 1.08994 * 111.00854 * 82.57414 * 12 11 10 34 33 H 1.09004 * 109.46652 * 304.99845 * 13 12 11 35 34 H 1.09000 * 109.47027 * 64.99749 * 13 12 11 36 35 H 0.96702 * 114.00341 * 179.97438 * 15 14 13 37 36 H 0.96707 * 114.00242 * 180.02562 * 16 14 13 38 37 H 1.09003 * 110.29227 * 37.02448 * 17 9 7 39 38 H 1.08996 * 110.53057 * 274.75660 * 17 9 7 40 39 H 1.07997 * 120.04035 * 0.02562 * 21 20 19 41 40 H 1.08005 * 119.95928 * 180.20715 * 22 21 20 42 41 H 1.08003 * 119.92170 * 179.76350 * 23 22 21 43 42 H 1.07997 * 119.96254 * 179.97438 * 24 23 22 44 43 H 1.08007 * 120.03983 * 179.97438 * 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 -1.3050 0.0006 5 6 2.7898 -1.4654 -1.2966 6 6 2.2083 -2.7019 -1.9440 7 6 2.6486 -3.2765 -3.2153 8 8 3.5493 -2.7496 -3.8419 9 7 2.0568 -4.3894 -3.6926 10 6 0.9622 -5.1242 -3.0419 11 6 0.6281 -6.3391 -3.9330 12 6 1.9310 -6.5381 -4.7518 13 6 1.6381 -7.2142 -6.0928 14 8 3.0870 -8.6271 -7.7098 15 8 4.1134 -6.6708 -6.6289 16 6 2.3967 -5.0753 -4.9562 17 7 1.2644 -3.1762 -1.1962 18 7 1.0390 -2.4415 -0.0339 19 6 0.0825 -2.7356 0.9394 20 6 -0.0415 -1.9251 2.0614 21 6 -0.9915 -2.2169 3.0202 22 6 -1.8127 -3.3194 2.8694 23 6 -1.6889 -4.1310 1.7565 24 6 -0.7444 -3.8426 0.7912 25 1 2.6236 -1.3701 0.8725 26 1 3.8455 -1.6133 -1.0698 27 1 2.6543 -0.5969 -1.9412 28 1 0.0873 -4.4806 -2.9493 29 1 1.2785 -5.4637 -2.0556 30 1 0.4175 -7.2180 -3.3236 31 1 -0.2109 -6.1151 -4.5917 32 1 2.6671 -7.1061 -4.1829 33 1 1.1038 -8.1484 -5.9196 34 1 1.0255 -6.5537 -6.7064 35 1 3.9567 -8.7299 -8.1198 36 1 4.8989 -6.9344 -7.1278 37 1 3.4726 -5.0402 -5.1279 38 1 1.8650 -4.6216 -5.7925 39 1 0.6019 -1.0662 2.1817 40 1 -1.0908 -1.5856 3.8908 41 1 -2.5523 -3.5474 3.6227 42 1 -2.3315 -4.9914 1.6421 43 1 -0.6480 -4.4771 -0.0775 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300009850737.mol2 44 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 22:06:02 Heat of formation + Delta-G solvation = 25.597219 kcal Electronic energy + Delta-G solvation = -31039.770763 eV Core-core repulsion = 26514.469116 eV Total energy + Delta-G solvation = -4525.301647 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 333.155 amu Computer time = 1.42 seconds Orbital eigenvalues (eV) -40.65032 -39.74777 -38.29492 -37.73677 -36.68728 -33.67311 -32.89825 -32.23308 -31.83314 -31.25657 -30.71551 -30.09415 -29.93929 -28.66877 -26.92554 -24.29044 -23.56002 -22.73198 -21.70482 -21.13407 -20.80097 -18.97348 -18.41465 -17.33488 -16.99485 -16.71038 -15.86211 -15.56813 -15.33562 -15.23297 -14.52290 -14.40548 -14.35658 -14.04903 -13.97901 -13.82398 -13.61201 -13.48522 -13.31387 -13.14430 -12.90858 -12.88624 -12.78936 -12.49128 -12.32949 -12.14172 -11.85297 -11.58751 -11.45839 -11.25725 -11.09472 -10.68822 -10.33197 -10.04800 -10.01985 -9.87911 -9.29233 -8.93928 -8.83287 -8.50565 -7.86565 -7.76699 -7.67539 -6.62932 -5.23530 -1.69000 1.18050 1.86941 2.16526 2.43654 2.88504 3.24625 3.29762 3.39231 3.59503 3.76204 4.06452 4.33514 4.34102 4.43811 4.51826 4.74055 4.76726 4.90468 4.94567 5.32057 5.36588 5.38631 5.43126 5.44831 5.50505 5.57070 5.63537 5.78019 5.85817 5.87970 5.98952 6.09863 6.17827 6.27986 6.31616 6.50264 6.55140 6.80479 6.92725 6.99694 7.18606 7.23559 7.58524 7.69925 7.77175 7.98854 8.17190 10.23582 10.62725 Molecular weight = 333.16amu Principal moments of inertia in cm(-1) A = 0.014910 B = 0.003388 C = 0.002845 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1877.475597 B = 8261.834823 C = 9837.770448 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.666 6.666 2 C 0.493 3.507 3 O -0.683 6.683 4 C 0.036 3.964 5 C -0.079 4.079 6 C -0.006 4.006 7 C 0.624 3.376 8 O -0.520 6.520 9 N -0.615 5.615 10 C 0.109 3.891 11 C -0.106 4.106 12 C -0.164 4.164 13 C 0.387 3.613 14 O -0.743 6.743 15 O -0.694 6.694 16 C 0.118 3.882 17 N -0.176 5.176 18 N -0.423 5.423 19 C 0.247 3.753 20 C -0.133 4.133 21 C -0.086 4.086 22 C -0.171 4.171 23 C -0.094 4.094 24 C -0.171 4.171 25 H 0.086 0.914 26 H 0.093 0.907 27 H 0.101 0.899 28 H 0.090 0.910 29 H 0.087 0.913 30 H 0.108 0.892 31 H 0.092 0.908 32 H 0.134 0.866 33 H 0.145 0.855 34 H 0.141 0.859 35 H 0.326 0.674 36 H 0.330 0.670 37 H 0.109 0.891 38 H 0.077 0.923 39 H 0.123 0.877 40 H 0.120 0.880 41 H 0.114 0.886 42 H 0.117 0.883 43 H 0.121 0.879 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.828 -18.377 -2.889 19.219 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 -0.580 6.580 2 C 0.325 3.675 3 O -0.598 6.598 4 C -0.071 4.071 5 C -0.119 4.119 6 C -0.197 4.197 7 C 0.411 3.589 8 O -0.392 6.392 9 N -0.350 5.350 10 C -0.014 4.014 11 C -0.144 4.144 12 C -0.182 4.182 13 C 0.344 3.656 14 O -0.573 6.573 15 O -0.524 6.524 16 C -0.003 4.003 17 N 0.009 4.991 18 N -0.224 5.224 19 C 0.150 3.850 20 C -0.155 4.155 21 C -0.105 4.105 22 C -0.191 4.191 23 C -0.113 4.113 24 C -0.193 4.193 25 H 0.104 0.896 26 H 0.111 0.889 27 H 0.119 0.881 28 H 0.108 0.892 29 H 0.105 0.895 30 H 0.126 0.874 31 H 0.111 0.889 32 H 0.152 0.848 33 H 0.163 0.837 34 H 0.159 0.841 35 H 0.160 0.840 36 H 0.165 0.835 37 H 0.127 0.873 38 H 0.095 0.905 39 H 0.141 0.859 40 H 0.138 0.862 41 H 0.132 0.868 42 H 0.135 0.865 43 H 0.139 0.861 Dipole moment (debyes) X Y Z Total from point charges -6.479 -17.975 -2.328 19.248 hybrid contribution 2.190 0.118 -0.852 2.353 sum -4.289 -17.857 -3.180 18.638 Atomic orbital electron populations 1.90715 1.16855 1.89564 1.60874 1.18140 0.86682 0.85252 0.77407 1.90712 1.73989 1.32576 1.62550 1.24101 0.92201 0.92741 0.98036 1.21584 0.99990 0.95612 0.94736 1.24093 0.99234 0.99870 0.96510 1.16170 0.81243 0.78679 0.82798 1.90882 1.29464 1.60132 1.58732 1.48281 1.36754 1.26927 1.23085 1.22147 0.91256 0.91685 0.96336 1.22956 0.93474 1.00507 0.97445 1.23639 1.01376 0.99177 0.94053 1.31698 0.47384 1.02141 0.84418 1.93411 1.30185 1.61028 1.72657 1.93405 1.33530 1.56563 1.68904 1.22378 1.04550 0.87272 0.86144 1.74380 1.11894 1.18068 0.94769 1.48102 1.34522 1.23926 1.15832 1.17193 0.87737 0.93701 0.86405 1.20711 1.01672 0.99532 0.93595 1.20819 0.94759 0.96703 0.98239 1.20865 1.01756 0.97269 0.99176 1.20748 0.97446 0.99151 0.93937 1.20567 0.98760 0.98656 1.01275 0.89600 0.88871 0.88123 0.89176 0.89477 0.87395 0.88940 0.84810 0.83744 0.84124 0.83977 0.83476 0.87305 0.90479 0.85918 0.86212 0.86765 0.86497 0.86054 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -22.14 15.50 -20.23 -0.31 -22.45 16 2 C 0.49 15.17 6.05 36.00 0.22 15.39 16 3 O -0.68 -23.24 17.97 -20.23 -0.36 -23.60 16 4 C 0.04 0.87 3.27 -68.15 -0.22 0.65 16 5 C -0.08 -1.70 6.38 -27.05 -0.17 -1.88 16 6 C -0.01 -0.11 7.15 -80.12 -0.57 -0.68 16 7 C 0.62 10.68 7.81 -13.02 -0.10 10.58 16 8 O -0.52 -10.43 17.19 5.18 0.09 -10.34 16 9 N -0.61 -7.51 3.34 -171.97 -0.57 -8.08 16 10 C 0.11 0.92 5.50 -3.06 -0.02 0.90 16 11 C -0.11 -0.28 6.42 -24.90 -0.16 -0.44 16 12 C -0.16 -0.76 3.05 -88.49 -0.27 -1.03 16 13 C 0.39 1.24 9.02 37.16 0.34 1.58 16 14 O -0.74 -11.43 17.78 -57.73 -1.03 -12.46 16 15 O -0.69 -10.16 15.20 -57.73 -0.88 -11.04 16 16 C 0.12 1.14 5.70 -2.37 -0.01 1.13 16 17 N -0.18 -3.30 8.62 34.93 0.30 -3.00 16 18 N -0.42 -9.28 3.61 -52.30 -0.19 -9.46 16 19 C 0.25 5.14 6.08 -83.78 -0.51 4.63 16 20 C -0.13 -2.79 8.19 -39.37 -0.32 -3.11 16 21 C -0.09 -1.48 10.04 -39.61 -0.40 -1.88 16 22 C -0.17 -2.54 10.04 -39.54 -0.40 -2.93 16 23 C -0.09 -1.37 10.04 -39.62 -0.40 -1.77 16 24 C -0.17 -2.90 9.64 -39.37 -0.38 -3.28 16 25 H 0.09 1.95 8.14 -51.93 -0.42 1.53 16 26 H 0.09 1.78 8.14 -51.93 -0.42 1.36 16 27 H 0.10 2.39 7.73 -51.93 -0.40 1.99 16 28 H 0.09 0.88 7.73 -51.93 -0.40 0.48 16 29 H 0.09 0.80 7.60 -51.93 -0.39 0.40 16 30 H 0.11 0.04 8.14 -51.93 -0.42 -0.38 16 31 H 0.09 0.03 8.04 -51.93 -0.42 -0.39 16 32 H 0.13 0.74 8.14 -51.93 -0.42 0.32 16 33 H 0.14 -0.11 8.14 -51.93 -0.42 -0.54 16 34 H 0.14 -0.03 7.96 -51.93 -0.41 -0.44 16 35 H 0.33 4.52 8.90 45.56 0.41 4.93 16 36 H 0.33 4.46 8.90 45.56 0.41 4.87 16 37 H 0.11 1.45 6.73 -51.93 -0.35 1.10 16 38 H 0.08 0.65 7.91 -51.93 -0.41 0.24 16 39 H 0.12 2.87 6.32 -52.49 -0.33 2.54 16 40 H 0.12 1.76 8.06 -52.48 -0.42 1.33 16 41 H 0.11 1.34 8.06 -52.48 -0.42 0.92 16 42 H 0.12 1.29 8.06 -52.49 -0.42 0.86 16 43 H 0.12 1.80 7.66 -52.48 -0.40 1.40 16 LS Contribution 363.98 15.07 5.49 5.49 Total: -1.00 -47.65 363.98 -6.94 -54.60 By element: Atomic # 1 Polarization: 28.59 SS G_CDS: -6.09 Total: 22.50 kcal Atomic # 6 Polarization: 21.23 SS G_CDS: -3.38 Total: 17.85 kcal Atomic # 7 Polarization: -20.08 SS G_CDS: -0.46 Total: -20.54 kcal Atomic # 8 Polarization: -77.40 SS G_CDS: -2.49 Total: -79.89 kcal Total LS contribution 5.49 Total: 5.49 kcal Total: -47.65 -6.94 -54.60 kcal The number of atoms in the molecule is 43 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. REAL300009850737.mol2 44 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 80.196 kcal (2) G-P(sol) polarization free energy of solvation -47.655 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 32.541 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.944 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.599 kcal (6) G-S(sol) free energy of system = (1) + (5) 25.597 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.42 seconds