Wall clock time and date at job start Mon Jan 13 2020 22:46:14 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 1.21921 * 1 3 3 O 1.21921 * 119.99809 * 2 1 4 4 C 1.50695 * 120.00100 * 179.97438 * 2 1 3 5 5 C 1.53006 * 109.47214 * 140.00520 * 4 2 1 6 6 C 1.52997 * 109.47302 * 179.97438 * 5 4 2 7 7 C 1.53000 * 109.47351 * 300.00054 * 6 5 4 8 8 C 1.50698 * 109.46666 * 299.99806 * 7 6 5 9 9 O 1.21284 * 120.00132 * 2.06903 * 8 7 6 10 10 N 1.34778 * 119.99991 * 182.06180 * 8 7 6 11 11 C 1.47129 * 125.59175 * 185.24964 * 10 8 7 12 12 C 1.54584 * 107.35779 * 180.89997 * 11 10 8 13 13 C 1.53750 * 102.75055 * 20.84530 * 12 11 10 14 14 C 1.52302 * 116.26622 * 197.34194 * 13 12 11 15 15 C 1.54055 * 86.61453 * 216.60683 * 14 13 12 16 16 C 1.52997 * 113.64015 * 138.95734 * 15 14 13 17 Xx 1.56993 * 109.47208 * 87.16448 * 16 15 14 18 17 O 1.42004 * 120.00199 * 149.99727 * 17 16 15 19 18 O 1.41997 * 120.00273 * 330.00455 * 17 16 15 20 19 C 1.52313 * 116.25288 * 94.99748 * 13 12 11 21 20 C 1.47707 * 125.59109 * 4.94466 * 10 8 7 22 21 C 1.53005 * 109.47272 * 59.99520 * 7 6 5 23 22 C 1.52997 * 109.47325 * 300.00496 * 22 7 6 24 23 H 1.08997 * 109.47427 * 19.99969 * 4 2 1 25 24 H 1.08992 * 109.47199 * 59.99866 * 5 4 2 26 25 H 1.09002 * 109.46469 * 300.00195 * 5 4 2 27 26 H 1.09005 * 109.47193 * 59.99667 * 6 5 4 28 27 H 1.09000 * 109.47023 * 179.97438 * 6 5 4 29 28 H 1.08996 * 109.47155 * 179.97438 * 7 6 5 30 29 H 1.09004 * 109.86917 * 300.34335 * 11 10 8 31 30 H 1.08997 * 109.86850 * 61.45569 * 11 10 8 32 31 H 1.09004 * 110.75501 * 139.15965 * 12 11 10 33 32 H 1.08995 * 110.75910 * 262.34236 * 12 11 10 34 33 H 1.09001 * 113.69088 * 331.02917 * 14 13 12 35 34 H 1.08992 * 113.69281 * 102.17483 * 14 13 12 36 35 H 1.09006 * 113.56400 * 269.70607 * 15 14 13 37 36 H 1.09002 * 109.46878 * 207.16839 * 16 15 14 38 37 H 1.09003 * 109.46739 * 327.16164 * 16 15 14 39 38 H 0.96692 * 114.00250 * 179.97438 * 18 17 16 40 39 H 0.96696 * 114.00285 * 180.02562 * 19 17 16 41 40 H 1.09001 * 113.68750 * 257.82446 * 20 13 12 42 41 H 1.08992 * 113.69426 * 28.97652 * 20 13 12 43 42 H 1.08998 * 110.39184 * 276.26929 * 21 10 8 44 43 H 1.08999 * 110.39812 * 38.66742 * 21 10 8 45 44 H 1.09000 * 109.46760 * 60.00143 * 22 7 6 46 45 H 1.08995 * 109.46636 * 180.02562 * 22 7 6 47 46 H 1.08995 * 109.47483 * 179.97438 * 23 22 7 48 47 H 1.09005 * 109.47193 * 299.99938 * 23 22 7 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 1.9727 -1.3050 0.0006 5 6 3.1848 -1.1946 -0.9266 6 6 3.9502 -2.5193 -0.9255 7 6 4.4221 -2.8346 0.4953 8 6 5.3268 -1.7314 0.9804 9 8 5.5403 -0.7680 0.2753 10 7 5.8987 -1.8152 2.1980 11 6 6.7099 -0.7673 2.8370 12 6 7.1709 -1.3127 4.2080 13 6 7.0319 -2.8338 4.0323 14 6 7.0132 -3.6611 5.3109 15 6 7.8102 -4.7217 4.5279 16 6 8.9343 -5.3677 5.3403 17 8 9.2039 -7.6999 6.4352 18 8 7.0107 -6.5947 6.5668 19 6 8.2904 -3.5810 3.6105 20 6 5.8084 -2.9718 3.1123 21 6 3.2100 -2.9451 1.4226 22 6 2.4447 -1.6203 1.4215 23 1 1.3181 -2.1027 -0.3505 24 1 3.8394 -0.3970 -0.5755 25 1 2.8486 -0.9695 -1.9388 26 1 3.2958 -3.3174 -1.2765 27 1 4.8134 -2.4407 -1.5864 28 1 4.9669 -3.7786 0.4961 29 1 7.5778 -0.5412 2.2175 30 1 6.1095 0.1313 2.9786 31 1 8.2079 -1.0396 4.4036 32 1 6.5212 -0.9522 5.0055 33 1 7.5717 -3.2113 6.1318 34 1 6.0167 -3.9907 5.6047 35 1 7.1810 -5.4532 4.0208 36 1 9.7208 -5.7073 4.6662 37 1 9.3442 -4.6374 6.0381 38 1 8.7650 -8.4049 6.9305 39 1 6.7521 -7.3905 7.0514 40 1 8.3081 -3.8471 2.5536 41 1 9.2135 -3.1084 3.9458 42 1 4.8869 -2.9262 3.6925 43 1 5.8592 -3.9047 2.5509 44 1 2.5556 -3.7430 1.0716 45 1 3.5464 -3.1692 2.4348 46 1 1.5810 -1.6991 2.0817 47 1 3.0991 -0.8223 1.7724 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850855.mol2 48 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 22:46:14 Heat of formation + Delta-G solvation = -68.740388 kcal Electronic energy + Delta-G solvation = -29630.477655 eV Core-core repulsion = 25433.766368 eV Total energy + Delta-G solvation = -4196.711287 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.196 amu Computer time = 1.15 seconds Orbital eigenvalues (eV) -41.52583 -39.94690 -37.60388 -36.34827 -35.59890 -32.10579 -31.94940 -31.78266 -31.28677 -30.44504 -30.14121 -29.41010 -27.00824 -26.71887 -24.51056 -22.66120 -22.04470 -21.32964 -20.36919 -19.33609 -18.71770 -17.45767 -16.75024 -16.35883 -16.30499 -15.34722 -15.22072 -14.88670 -14.68187 -14.44143 -14.26177 -13.83108 -13.77503 -13.68642 -13.50199 -13.37635 -13.07805 -13.04822 -12.82289 -12.57640 -12.37651 -12.33281 -11.98387 -11.72299 -11.65922 -11.45061 -11.35141 -11.21633 -11.02474 -10.95755 -10.46005 -10.25720 -10.03964 -9.92887 -9.78929 -9.37082 -9.03710 -8.90529 -8.61817 -7.43707 -7.32915 -6.75934 -5.29171 -1.69766 2.81134 2.92976 3.12716 3.28275 3.40831 3.62188 3.74608 3.80991 4.08131 4.32107 4.54995 4.65018 4.76286 4.80734 4.85420 4.90664 5.00340 5.05932 5.15972 5.26607 5.29875 5.34046 5.40448 5.47862 5.51424 5.57208 5.70418 5.76542 5.86315 5.87125 5.97922 6.04541 6.16888 6.25530 6.34231 6.40739 6.58042 6.67905 6.92910 6.99356 7.20920 7.33957 7.43788 7.52504 7.65884 7.71476 8.40715 10.75313 11.16075 Molecular weight = 311.20amu Principal moments of inertia in cm(-1) A = 0.021334 B = 0.003355 C = 0.003227 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1312.151447 B = 8342.693334 C = 8674.897483 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.709 6.709 2 C 0.496 3.504 3 O -0.695 6.695 4 C -0.152 4.152 5 C -0.109 4.109 6 C -0.098 4.098 7 C -0.098 4.098 8 C 0.537 3.463 9 O -0.513 6.513 10 N -0.625 5.625 11 C 0.106 3.894 12 C -0.115 4.115 13 C -0.097 4.097 14 C -0.107 4.107 15 C -0.171 4.171 16 C 0.388 3.612 17 O -0.744 6.744 18 O -0.704 6.704 19 C -0.088 4.088 20 C 0.124 3.876 21 C -0.111 4.111 22 C -0.096 4.096 23 H 0.055 0.945 24 H 0.097 0.903 25 H 0.048 0.952 26 H 0.062 0.938 27 H 0.059 0.941 28 H 0.085 0.915 29 H 0.067 0.933 30 H 0.071 0.929 31 H 0.084 0.916 32 H 0.086 0.914 33 H 0.097 0.903 34 H 0.094 0.906 35 H 0.142 0.858 36 H 0.137 0.863 37 H 0.137 0.863 38 H 0.326 0.674 39 H 0.327 0.673 40 H 0.099 0.901 41 H 0.101 0.899 42 H 0.082 0.918 43 H 0.080 0.920 44 H 0.072 0.928 45 H 0.061 0.939 46 H 0.057 0.943 47 H 0.057 0.943 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.919 -12.210 10.718 27.284 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 -0.626 6.626 2 C 0.331 3.669 3 O -0.611 6.611 4 C -0.173 4.173 5 C -0.147 4.147 6 C -0.136 4.136 7 C -0.119 4.119 8 C 0.327 3.673 9 O -0.387 6.387 10 N -0.362 5.362 11 C -0.016 4.016 12 C -0.153 4.153 13 C -0.097 4.097 14 C -0.145 4.145 15 C -0.189 4.189 16 C 0.346 3.654 17 O -0.575 6.575 18 O -0.534 6.534 19 C -0.125 4.125 20 C 0.001 3.999 21 C -0.149 4.149 22 C -0.134 4.134 23 H 0.074 0.926 24 H 0.115 0.885 25 H 0.067 0.933 26 H 0.081 0.919 27 H 0.078 0.922 28 H 0.103 0.897 29 H 0.085 0.915 30 H 0.089 0.911 31 H 0.102 0.898 32 H 0.104 0.896 33 H 0.116 0.884 34 H 0.112 0.888 35 H 0.159 0.841 36 H 0.155 0.845 37 H 0.155 0.845 38 H 0.160 0.840 39 H 0.162 0.838 40 H 0.118 0.882 41 H 0.119 0.881 42 H 0.100 0.900 43 H 0.098 0.902 44 H 0.090 0.910 45 H 0.079 0.921 46 H 0.076 0.924 47 H 0.076 0.924 Dipole moment (debyes) X Y Z Total from point charges 22.345 -10.086 9.427 26.266 hybrid contribution -0.503 -1.889 1.011 2.201 sum 21.842 -11.974 10.438 27.007 Atomic orbital electron populations 1.90598 1.18383 1.90702 1.62885 1.18186 0.85999 0.86487 0.76192 1.90602 1.74016 1.34564 1.61919 1.22290 0.97562 1.03188 0.94220 1.21557 0.97039 0.96896 0.99166 1.21412 0.99758 0.99471 0.92966 1.21317 0.95817 0.96403 0.98411 1.20465 0.79360 0.88326 0.79170 1.90695 1.60112 1.33580 1.54280 1.48553 1.53305 1.17304 1.17017 1.21921 0.95402 0.91765 0.92542 1.22475 1.02581 0.92736 0.97488 1.21947 0.95090 0.95814 0.96875 1.22882 1.03017 0.93100 0.95467 1.24133 0.99643 0.96740 0.98361 1.31985 0.90255 0.58321 0.84882 1.93410 1.41258 1.43242 1.79545 1.93437 1.41357 1.38605 1.80036 1.23051 0.98852 0.91044 0.99538 1.21997 0.96615 0.90029 0.91294 1.21659 0.95606 0.99792 0.97809 1.21266 0.98997 0.95153 0.97982 0.92644 0.88485 0.93347 0.91904 0.92199 0.89688 0.91457 0.91102 0.89759 0.89551 0.88432 0.88777 0.84054 0.84530 0.84546 0.84021 0.83834 0.88234 0.88087 0.90033 0.90216 0.90973 0.92089 0.92420 0.92450 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 -0.71 -26.90 18.00 -20.23 -0.36 -27.27 16 2 C 0.50 17.21 6.99 36.00 0.25 17.46 16 3 O -0.70 -26.19 17.28 -20.23 -0.35 -26.54 16 4 C -0.15 -4.01 2.58 -91.77 -0.24 -4.24 16 5 C -0.11 -2.60 4.63 -26.73 -0.12 -2.73 16 6 C -0.10 -1.72 5.10 -26.73 -0.14 -1.86 16 7 C -0.10 -1.46 2.40 -91.77 -0.22 -1.68 16 8 C 0.54 8.74 5.68 -10.99 -0.06 8.68 16 9 O -0.51 -10.76 13.92 5.55 0.08 -10.68 16 10 N -0.62 -7.36 3.33 -170.80 -0.57 -7.93 16 11 C 0.11 1.07 6.89 -2.87 -0.02 1.05 16 12 C -0.12 -0.60 6.34 -25.51 -0.16 -0.76 16 13 C -0.10 -0.41 0.92 -154.51 -0.14 -0.55 16 14 C -0.11 -0.38 6.91 -26.54 -0.18 -0.57 16 15 C -0.17 -0.40 3.38 -89.56 -0.30 -0.70 16 16 C 0.39 0.83 9.38 37.16 0.35 1.18 16 17 O -0.74 -11.08 17.78 -57.73 -1.03 -12.10 16 18 O -0.70 -9.46 16.98 -57.73 -0.98 -10.44 16 19 C -0.09 -0.11 6.96 -26.53 -0.18 -0.30 16 20 C 0.12 0.94 4.71 -3.02 -0.01 0.93 16 21 C -0.11 -1.72 5.32 -26.73 -0.14 -1.86 16 22 C -0.10 -2.11 4.96 -26.73 -0.13 -2.25 16 23 H 0.06 1.41 8.14 -51.93 -0.42 0.99 16 24 H 0.10 2.61 5.16 -51.93 -0.27 2.34 16 25 H 0.05 1.18 8.14 -51.93 -0.42 0.75 16 26 H 0.06 0.99 8.14 -51.93 -0.42 0.57 16 27 H 0.06 0.98 8.12 -51.93 -0.42 0.56 16 28 H 0.09 0.94 7.70 -51.93 -0.40 0.54 16 29 H 0.07 0.67 8.14 -51.93 -0.42 0.25 16 30 H 0.07 0.88 8.14 -51.93 -0.42 0.46 16 31 H 0.08 0.25 7.99 -51.93 -0.42 -0.17 16 32 H 0.09 0.48 8.14 -51.93 -0.42 0.05 16 33 H 0.10 0.20 7.90 -51.93 -0.41 -0.21 16 34 H 0.09 0.55 8.12 -51.93 -0.42 0.13 16 35 H 0.14 0.54 8.14 -51.93 -0.42 0.12 16 36 H 0.14 -0.13 8.14 -51.93 -0.42 -0.56 16 37 H 0.14 -0.21 7.85 -51.93 -0.41 -0.61 16 38 H 0.33 4.33 8.90 45.56 0.41 4.74 16 39 H 0.33 4.08 8.90 45.56 0.41 4.48 16 40 H 0.10 0.18 8.13 -51.93 -0.42 -0.24 16 41 H 0.10 -0.12 8.01 -51.93 -0.42 -0.54 16 42 H 0.08 0.68 6.86 -51.93 -0.36 0.33 16 43 H 0.08 0.51 7.45 -51.93 -0.39 0.12 16 44 H 0.07 1.04 8.14 -51.93 -0.42 0.62 16 45 H 0.06 0.76 5.37 -51.93 -0.28 0.48 16 46 H 0.06 1.28 8.14 -51.93 -0.42 0.86 16 47 H 0.06 1.36 7.22 -51.93 -0.37 0.99 16 LS Contribution 365.56 15.07 5.51 5.51 Total: -1.00 -53.03 365.56 -7.56 -60.59 By element: Atomic # 1 Polarization: 25.45 SS G_CDS: -8.40 Total: 17.05 kcal Atomic # 6 Polarization: 13.28 SS G_CDS: -1.46 Total: 11.81 kcal Atomic # 7 Polarization: -7.36 SS G_CDS: -0.57 Total: -7.93 kcal Atomic # 8 Polarization: -84.39 SS G_CDS: -2.64 Total: -87.04 kcal Total LS contribution 5.51 Total: 5.51 kcal Total: -53.03 -7.56 -60.59 kcal The number of atoms in the molecule is 47 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. REAL300009850855.mol2 48 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 -8.148 kcal (2) G-P(sol) polarization free energy of solvation -53.031 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -61.178 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.562 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -60.593 kcal (6) G-S(sol) free energy of system = (1) + (5) -68.740 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.15 seconds