Wall clock time and date at job start Mon Jan 13 2020 21:42:33 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 C 2 2 C 1.52994 * 1 3 3 C 1.52999 * 109.47055 * 2 1 4 4 C 1.50696 * 109.47412 * 240.00088 * 2 1 3 5 5 O 1.21927 * 119.99829 * 240.00226 * 4 2 1 6 6 O 1.21926 * 119.99870 * 59.99745 * 4 2 1 7 7 C 1.50707 * 109.47077 * 119.99622 * 2 1 3 8 8 C 1.38360 * 119.85332 * 179.97438 * 7 2 1 9 9 C 1.37951 * 120.14588 * 179.74855 * 8 7 2 10 10 C 1.39572 * 119.85475 * 0.25763 * 9 8 7 11 11 C 1.47847 * 120.14934 * 179.97438 * 10 9 8 12 12 O 1.21547 * 119.99981 * 129.44978 * 11 10 9 13 13 N 1.34781 * 119.99675 * 309.45767 * 11 10 9 14 14 C 1.46917 * 120.63257 * 3.50014 * 13 11 10 15 15 C 1.52763 * 109.01196 * 233.58817 * 14 13 11 16 16 C 1.53036 * 109.37962 * 305.58841 * 15 14 13 17 Xx 1.56999 * 109.44856 * 181.25143 * 16 15 14 18 17 O 1.41999 * 119.99994 * 29.93939 * 17 16 15 19 18 O 1.42004 * 120.00115 * 209.94199 * 17 16 15 20 19 C 1.53043 * 109.54106 * 61.24323 * 16 15 14 21 20 C 1.46924 * 120.62515 * 183.78702 * 13 11 10 22 21 C 1.39587 * 119.70834 * 0.02562 * 10 9 8 23 22 C 1.37955 * 119.85000 * 359.97438 * 22 10 9 24 23 H 1.09001 * 109.47347 * 299.99730 * 1 2 3 25 24 H 1.08996 * 109.47172 * 59.99960 * 1 2 3 26 25 H 1.08999 * 109.47036 * 180.02562 * 1 2 3 27 26 H 1.09002 * 109.47259 * 179.97438 * 3 2 1 28 27 H 1.08996 * 109.47163 * 300.00045 * 3 2 1 29 28 H 1.09003 * 109.47293 * 60.00171 * 3 2 1 30 29 H 1.08007 * 119.92585 * 0.02941 * 8 7 2 31 30 H 1.08001 * 120.07455 * 180.23845 * 9 8 7 32 31 H 1.09007 * 109.58853 * 353.42186 * 14 13 11 33 32 H 1.09002 * 109.58478 * 113.84635 * 14 13 11 34 33 H 1.08997 * 109.56692 * 185.55609 * 15 14 13 35 34 H 1.08997 * 109.38715 * 65.51493 * 15 14 13 36 35 H 1.08994 * 109.46706 * 301.21739 * 16 15 14 37 36 H 0.96704 * 114.00280 * 179.97438 * 18 17 16 38 37 H 0.96702 * 113.99674 * 180.02562 * 19 17 16 39 38 H 1.09001 * 109.50085 * 178.68294 * 20 16 15 40 39 H 1.08999 * 109.52872 * 58.59405 * 20 16 15 41 40 H 1.09006 * 109.58341 * 246.14744 * 21 13 11 42 41 H 1.08991 * 109.59192 * 6.43396 * 21 13 11 43 42 H 1.08006 * 120.07009 * 179.97438 * 22 10 9 44 43 H 1.08003 * 119.91801 * 180.02562 * 23 22 10 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0323 -0.7104 -1.2304 5 8 2.7333 -1.7017 -1.1185 6 8 1.7378 -0.2938 -2.3378 7 6 2.0323 -0.7104 1.2306 8 6 3.3932 -0.8355 1.4462 9 6 3.8597 -1.4800 2.5732 10 6 2.9554 -2.0112 3.4942 11 6 3.4482 -2.7037 4.7039 12 8 3.0180 -2.3958 5.7982 13 7 4.3746 -3.6764 4.5933 14 6 4.9602 -4.0073 3.2871 15 6 4.7994 -5.5053 3.0348 16 6 5.3975 -6.2851 4.2079 17 8 5.2732 -8.3141 2.6022 18 8 5.1275 -8.7295 5.0220 19 6 4.6501 -5.9273 5.4946 20 6 4.8133 -4.4302 5.7756 21 6 1.5837 -1.8867 3.2676 22 6 1.1306 -1.2397 2.1365 23 1 -0.3634 0.5138 0.8900 24 1 -0.3633 0.5138 -0.8899 25 1 -0.3633 -1.0277 0.0005 26 1 3.1299 1.4425 0.0005 27 1 1.6766 1.9563 -0.8899 28 1 1.6766 1.9564 0.8900 29 1 4.0919 -0.4237 0.7330 30 1 4.9223 -1.5736 2.7424 31 1 4.4466 -3.4491 2.5043 32 1 6.0197 -3.7512 3.2863 33 1 5.3168 -5.7782 2.1150 34 1 3.7402 -5.7448 2.9411 35 1 6.4509 -6.0270 4.3162 36 1 5.1844 -9.2747 2.5347 37 1 5.0508 -9.6559 4.7555 38 1 5.0612 -6.5004 6.3256 39 1 3.5921 -6.1623 5.3787 40 1 5.8607 -4.2093 5.9819 41 1 4.2046 -4.1491 6.6349 42 1 0.8788 -2.2959 3.9762 43 1 0.0695 -1.1424 1.9603 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850671.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 21:42:33 Heat of formation + Delta-G solvation = -59.068482 kcal Electronic energy + Delta-G solvation = -27993.822581 eV Core-core repulsion = 23852.153657 eV Total energy + Delta-G solvation = -4141.668924 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.165 amu Computer time = 1.57 seconds Orbital eigenvalues (eV) -41.03929 -39.32972 -37.99997 -37.07459 -34.20309 -33.31928 -32.42330 -32.19621 -31.53202 -30.97040 -30.79735 -29.54360 -26.74881 -25.93021 -24.26236 -23.55204 -22.27332 -21.64765 -20.92776 -19.76543 -17.79723 -17.52294 -16.79598 -15.92046 -15.54274 -15.16442 -15.08259 -14.78990 -14.55112 -14.37209 -14.17456 -14.03736 -13.66916 -13.62359 -13.51542 -13.29210 -13.16276 -12.96850 -12.81720 -12.35111 -12.21213 -11.94132 -11.78057 -11.67812 -11.57816 -11.51917 -11.33290 -10.99673 -10.45947 -10.11424 -9.99495 -9.71643 -9.61669 -9.55704 -8.66216 -8.57297 -8.47286 -7.66530 -7.60794 -7.04906 -4.99597 -1.43589 1.21544 1.70875 2.19198 2.53429 3.38526 3.46242 3.70832 3.81444 4.02367 4.06223 4.31085 4.39029 4.62677 4.89398 4.92597 5.01516 5.05667 5.11218 5.15977 5.28668 5.30903 5.33836 5.48724 5.69184 5.72941 5.74541 5.83375 5.92742 6.08225 6.21421 6.23584 6.33298 6.41061 6.49285 6.54978 6.56817 6.73430 6.76549 6.90792 6.96610 7.20250 7.26546 7.69840 7.82983 8.00640 10.43151 10.82853 Molecular weight = 307.16amu Principal moments of inertia in cm(-1) A = 0.017376 B = 0.003963 C = 0.003482 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1611.016883 B = 7063.091059 C = 8038.356189 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.123 4.123 2 C -0.115 4.115 3 C -0.116 4.116 4 C 0.508 3.492 5 O -0.686 6.686 6 O -0.689 6.689 7 C 0.010 3.990 8 C -0.084 4.084 9 C -0.101 4.101 10 C -0.165 4.165 11 C 0.582 3.418 12 O -0.524 6.524 13 N -0.626 5.626 14 C 0.114 3.886 15 C -0.183 4.183 16 C 0.387 3.613 17 O -0.721 6.721 18 O -0.745 6.745 19 C -0.181 4.181 20 C 0.130 3.870 21 C -0.069 4.069 22 C -0.133 4.133 23 H 0.045 0.955 24 H 0.062 0.938 25 H 0.050 0.950 26 H 0.048 0.952 27 H 0.063 0.937 28 H 0.042 0.958 29 H 0.127 0.873 30 H 0.122 0.878 31 H 0.143 0.857 32 H 0.093 0.907 33 H 0.130 0.870 34 H 0.112 0.888 35 H 0.145 0.855 36 H 0.324 0.676 37 H 0.321 0.679 38 H 0.125 0.875 39 H 0.110 0.890 40 H 0.090 0.910 41 H 0.129 0.871 42 H 0.122 0.878 43 H 0.130 0.870 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.642 -0.679 15.880 16.866 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 C -0.181 4.181 2 C -0.118 4.118 3 C -0.173 4.173 4 C 0.342 3.658 5 O -0.602 6.602 6 O -0.604 6.604 7 C 0.010 3.990 8 C -0.102 4.102 9 C -0.120 4.120 10 C -0.168 4.168 11 C 0.373 3.627 12 O -0.399 6.399 13 N -0.359 5.359 14 C -0.009 4.009 15 C -0.221 4.221 16 C 0.362 3.638 17 O -0.551 6.551 18 O -0.575 6.575 19 C -0.219 4.219 20 C 0.008 3.992 21 C -0.088 4.088 22 C -0.151 4.151 23 H 0.064 0.936 24 H 0.081 0.919 25 H 0.069 0.931 26 H 0.067 0.933 27 H 0.082 0.918 28 H 0.061 0.939 29 H 0.145 0.855 30 H 0.140 0.860 31 H 0.160 0.840 32 H 0.111 0.889 33 H 0.148 0.852 34 H 0.131 0.869 35 H 0.163 0.837 36 H 0.157 0.843 37 H 0.154 0.846 38 H 0.143 0.857 39 H 0.128 0.872 40 H 0.108 0.892 41 H 0.147 0.853 42 H 0.140 0.860 43 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges 5.663 0.859 16.420 17.390 hybrid contribution -0.241 -1.974 -0.175 1.996 sum 5.422 -1.114 16.245 17.162 Atomic orbital electron populations 1.21653 0.94385 1.01106 1.00922 1.21141 0.96629 0.96870 0.97144 1.21553 1.00368 0.94451 1.00935 1.17861 0.79670 0.82846 0.85405 1.90640 1.47353 1.32382 1.89778 1.90644 1.67947 1.73590 1.28256 1.20075 0.93194 0.92612 0.93125 1.20892 0.95808 0.97984 0.95478 1.21085 0.98280 0.98837 0.93773 1.19410 0.94946 1.06524 0.95950 1.18627 0.76572 0.78194 0.89353 1.90780 1.56943 1.64075 1.28130 1.48448 1.42375 1.36788 1.08336 1.22424 1.01276 0.89859 0.87293 1.23192 1.07137 0.91577 1.00181 1.31721 1.01647 0.35398 0.95018 1.93478 1.99212 1.22427 1.40026 1.93462 1.99189 1.24445 1.40412 1.23224 1.05474 0.95736 0.97465 1.21855 1.02795 0.84100 0.90491 1.20919 0.93247 0.97601 0.97011 1.21165 1.00357 0.99449 0.94160 0.93647 0.91926 0.93136 0.93290 0.91821 0.93873 0.85491 0.86008 0.83998 0.88852 0.85193 0.86939 0.83714 0.84275 0.84601 0.85692 0.87196 0.89234 0.85308 0.86009 0.85250 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 C -0.12 -2.45 7.04 37.15 0.26 -2.18 16 2 C -0.12 -2.59 0.77 -156.81 -0.12 -2.71 16 3 C -0.12 -2.28 8.20 37.16 0.30 -1.97 16 4 C 0.51 15.18 6.58 36.00 0.24 15.42 16 5 O -0.69 -22.03 15.99 -20.23 -0.32 -22.35 16 6 O -0.69 -23.03 17.67 -20.23 -0.36 -23.39 16 7 C 0.01 0.20 4.39 -104.53 -0.46 -0.26 16 8 C -0.08 -1.52 7.90 -39.64 -0.31 -1.83 16 9 C -0.10 -1.43 7.37 -39.19 -0.29 -1.71 16 10 C -0.17 -2.32 5.00 -104.96 -0.52 -2.85 16 11 C 0.58 7.12 7.24 -12.33 -0.09 7.03 16 12 O -0.52 -7.79 16.47 5.32 0.09 -7.71 16 13 N -0.63 -5.14 2.98 -174.14 -0.52 -5.66 16 14 C 0.11 0.80 5.34 -3.94 -0.02 0.78 16 15 C -0.18 -1.49 5.27 -26.83 -0.14 -1.63 16 16 C 0.39 3.07 5.89 -26.69 -0.16 2.91 16 17 O -0.72 -13.21 16.88 -57.73 -0.97 -14.18 16 18 O -0.75 -13.15 16.88 -57.73 -0.97 -14.12 16 19 C -0.18 -1.18 5.29 -26.61 -0.14 -1.32 16 20 C 0.13 0.72 6.43 -3.71 -0.02 0.69 16 21 C -0.07 -1.04 9.74 -39.18 -0.38 -1.43 16 22 C -0.13 -2.28 8.96 -39.64 -0.36 -2.64 16 23 H 0.04 0.73 7.52 -51.93 -0.39 0.34 16 24 H 0.06 1.29 8.09 -51.93 -0.42 0.87 16 25 H 0.05 1.00 7.49 -51.93 -0.39 0.61 16 26 H 0.05 0.93 7.38 -51.93 -0.38 0.55 16 27 H 0.06 1.30 8.09 -51.93 -0.42 0.88 16 28 H 0.04 0.71 8.14 -51.93 -0.42 0.29 16 29 H 0.13 2.42 7.50 -52.48 -0.39 2.03 16 30 H 0.12 1.28 7.07 -52.49 -0.37 0.91 16 31 H 0.14 1.35 4.56 -51.92 -0.24 1.12 16 32 H 0.09 0.34 8.14 -51.93 -0.42 -0.08 16 33 H 0.13 1.16 7.87 -51.93 -0.41 0.75 16 34 H 0.11 1.12 8.14 -51.93 -0.42 0.70 16 35 H 0.15 0.54 8.14 -51.93 -0.42 0.11 16 36 H 0.32 5.38 8.90 45.56 0.41 5.79 16 37 H 0.32 5.21 8.90 45.56 0.41 5.62 16 38 H 0.12 0.80 7.88 -51.93 -0.41 0.39 16 39 H 0.11 0.90 8.14 -51.93 -0.42 0.48 16 40 H 0.09 0.23 8.14 -51.93 -0.42 -0.19 16 41 H 0.13 0.83 7.02 -51.93 -0.36 0.46 16 42 H 0.12 1.64 8.06 -52.48 -0.42 1.21 16 43 H 0.13 2.03 5.87 -52.48 -0.31 1.72 16 LS Contribution 349.32 15.07 5.26 5.26 Total: -1.00 -44.65 349.32 -6.65 -51.30 By element: Atomic # 1 Polarization: 31.19 SS G_CDS: -6.64 Total: 24.55 kcal Atomic # 6 Polarization: 8.51 SS G_CDS: -2.21 Total: 6.29 kcal Atomic # 7 Polarization: -5.14 SS G_CDS: -0.52 Total: -5.66 kcal Atomic # 8 Polarization: -79.21 SS G_CDS: -2.54 Total: -81.75 kcal Total LS contribution 5.26 Total: 5.26 kcal Total: -44.65 -6.65 -51.30 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. REAL300009850671.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 -7.765 kcal (2) G-P(sol) polarization free energy of solvation -44.650 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -52.415 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.653 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.303 kcal (6) G-S(sol) free energy of system = (1) + (5) -59.068 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.57 seconds