Wall clock time and date at job start Mon Jan 13 2020 22:22:59 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 1.21924 * 1 3 3 O 1.21922 * 120.00388 * 2 1 4 4 C 1.50703 * 119.99714 * 179.97438 * 2 1 3 5 5 H 1.09005 * 110.66972 * 121.78605 * 4 2 1 6 6 C 1.54888 * 110.75894 * 358.55092 * 4 2 1 7 7 C 1.54261 * 104.19672 * 203.55764 * 6 4 2 8 8 C 1.53876 * 106.59990 * 23.60631 * 7 6 4 9 9 H 1.08998 * 110.03319 * 240.71542 * 8 7 6 10 10 C 1.50698 * 110.03309 * 119.28414 * 8 7 6 11 11 O 1.21283 * 120.00432 * 241.45699 * 10 8 7 12 12 N 1.34785 * 119.99957 * 61.45267 * 10 8 7 13 13 C 1.46883 * 120.47219 * 359.72828 * 12 10 8 14 14 C 1.52877 * 109.00230 * 235.46118 * 13 12 10 15 15 C 1.52765 * 109.16746 * 307.67929 * 14 13 12 16 16 C 1.53402 * 113.52712 * 188.77374 * 15 14 13 17 17 C 1.53844 * 86.97513 * 139.78344 * 16 15 14 18 18 C 1.53000 * 113.67719 * 220.26279 * 17 16 15 19 Xx 1.57004 * 109.47417 * 272.60334 * 18 17 16 20 19 O 1.41994 * 120.00096 * 149.99700 * 19 18 17 21 20 O 1.42004 * 119.99852 * 330.00228 * 19 18 17 22 21 C 1.53417 * 113.47826 * 286.60952 * 15 14 13 23 22 C 1.52758 * 113.00405 * 57.64272 * 15 14 13 24 23 C 1.46880 * 120.47580 * 179.97438 * 12 10 8 25 24 C 1.54267 * 106.59870 * 0.02562 * 8 7 6 26 25 H 1.09000 * 110.48622 * 84.87547 * 6 4 2 27 26 H 1.08999 * 110.48451 * 322.23359 * 6 4 2 28 27 H 1.08998 * 110.03492 * 264.32506 * 7 6 4 29 28 H 1.08999 * 110.07717 * 142.91216 * 7 6 4 30 29 H 1.09001 * 109.58759 * 355.28098 * 13 12 10 31 30 H 1.08997 * 109.58684 * 115.71547 * 13 12 10 32 31 H 1.09004 * 109.60272 * 187.71483 * 14 13 12 33 32 H 1.09000 * 109.40383 * 67.52262 * 14 13 12 34 33 H 1.09002 * 113.63078 * 254.30860 * 16 15 14 35 34 H 1.09000 * 113.62960 * 25.26300 * 16 15 14 36 35 H 1.09005 * 113.60399 * 89.41088 * 17 16 15 37 36 H 1.09002 * 109.46996 * 32.60614 * 18 17 16 38 37 H 1.08999 * 109.47438 * 152.60245 * 18 17 16 39 38 H 0.96701 * 114.00648 * 180.02562 * 20 19 18 40 39 H 0.96692 * 113.99827 * 179.97438 * 21 19 18 41 40 H 1.09001 * 113.63267 * 334.69018 * 22 15 14 42 41 H 1.09002 * 113.63056 * 105.64487 * 22 15 14 43 42 H 1.09000 * 109.52742 * 182.35122 * 23 15 14 44 43 H 1.08998 * 109.53161 * 62.13067 * 23 15 14 45 44 H 1.08999 * 109.59000 * 244.28894 * 24 12 10 46 45 H 1.09002 * 109.58679 * 4.58029 * 24 12 10 47 46 H 1.09004 * 110.48597 * 95.06674 * 25 8 7 48 47 H 1.08994 * 110.48679 * 217.71200 * 25 8 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 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 1 2.6303 -1.3702 -0.8663 6 6 0.9932 -2.5045 0.0377 7 6 1.8286 -3.6569 0.6324 8 6 2.9623 -3.0051 1.4434 9 1 3.9296 -3.2993 1.0362 10 6 2.8641 -3.4155 2.8901 11 8 2.6897 -2.5762 3.7481 12 7 2.9700 -4.7153 3.2305 13 6 3.1752 -5.7410 2.1994 14 6 2.0731 -6.7939 2.3182 15 6 2.0117 -7.2952 3.7600 16 6 1.0875 -8.5049 3.9488 17 6 2.1542 -9.0678 4.9038 18 6 2.3773 -10.5743 4.7564 19 8 0.9065 -12.6368 5.2981 20 8 0.9026 -10.7526 6.8788 21 6 3.1800 -8.2152 4.1374 22 6 1.7664 -6.1767 4.7710 23 6 2.8764 -5.1270 4.6374 24 6 2.7759 -1.4792 1.3138 25 1 0.6591 -2.7555 -0.9690 26 1 0.1407 -2.2809 0.6790 27 1 2.2458 -4.2675 -0.1683 28 1 1.2080 -4.2708 1.2851 29 1 3.1335 -5.2804 1.2124 30 1 4.1463 -6.2146 2.3433 31 1 2.2909 -7.6281 1.6513 32 1 1.1161 -6.3486 2.0462 33 1 0.1452 -8.2623 4.4402 34 1 0.9541 -9.0982 3.0442 35 1 2.0180 -8.7597 5.9406 36 1 2.2211 -10.8647 3.7175 37 1 3.3965 -10.8214 5.0534 38 1 0.2849 -13.0319 5.9246 39 1 0.2814 -11.3024 7.3754 40 1 3.6250 -8.7285 3.2850 41 1 3.9205 -7.7396 4.7805 42 1 1.7746 -6.5892 5.7799 43 1 0.8000 -5.7127 4.5737 44 1 3.8260 -5.5564 4.9564 45 1 2.6402 -4.2614 5.2564 46 1 2.2113 -1.0905 2.1613 47 1 3.7427 -0.9818 1.2379 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 REAL300009850788.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 22:22:59 Heat of formation + Delta-G solvation = -72.535578 kcal Electronic energy + Delta-G solvation = -29179.705792 eV Core-core repulsion = 24982.829934 eV Total energy + Delta-G solvation = -4196.875859 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 = 1.96 seconds Orbital eigenvalues (eV) -41.58047 -39.94916 -37.66448 -36.35859 -35.60835 -32.36622 -32.09945 -31.87353 -31.78137 -31.32293 -29.01414 -28.11178 -27.99301 -26.79162 -24.26029 -23.91704 -21.66294 -21.03299 -20.65705 -19.40518 -18.15154 -17.73389 -16.66158 -16.45664 -16.14038 -15.61036 -15.37608 -15.18272 -14.97002 -14.54828 -14.50586 -14.27483 -13.89620 -13.76587 -13.43547 -13.28841 -13.27865 -13.12398 -12.86804 -12.68036 -12.52685 -12.28049 -12.09432 -11.94927 -11.68503 -11.29360 -11.08086 -10.99871 -10.92079 -10.79273 -10.69095 -10.27802 -10.05826 -9.97627 -9.96983 -9.78485 -9.49488 -8.95403 -8.77938 -7.49482 -7.39183 -6.88722 -5.32942 -1.69774 2.73056 2.87938 3.15609 3.27241 3.44193 3.63934 3.72629 3.97797 4.08492 4.34852 4.49809 4.61055 4.71004 4.79645 4.80378 4.88230 4.90377 4.97947 5.04529 5.09443 5.15242 5.24672 5.29147 5.37863 5.42686 5.48778 5.56912 5.62807 5.66117 5.73719 5.82457 5.83735 6.03846 6.10211 6.24404 6.37535 6.44180 6.53627 6.76881 6.85016 7.04433 7.11394 7.31222 7.39690 7.50709 7.68310 8.27868 10.69078 11.08250 Molecular weight = 311.20amu Principal moments of inertia in cm(-1) A = 0.029161 B = 0.002856 C = 0.002790 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 959.960886 B = 9802.757207 C =10033.578210 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.697 6.697 2 C 0.499 3.501 3 O -0.702 6.702 4 C -0.158 4.158 5 H 0.066 0.934 6 C -0.100 4.100 7 C -0.114 4.114 8 C -0.113 4.113 9 H 0.092 0.908 10 C 0.524 3.476 11 O -0.529 6.529 12 N -0.618 5.618 13 C 0.102 3.898 14 C -0.122 4.122 15 C -0.071 4.071 16 C -0.126 4.126 17 C -0.173 4.173 18 C 0.387 3.613 19 O -0.734 6.734 20 O -0.718 6.718 21 C -0.098 4.098 22 C -0.114 4.114 23 C 0.112 3.888 24 C -0.083 4.083 25 H 0.057 0.943 26 H 0.074 0.926 27 H 0.065 0.935 28 H 0.061 0.939 29 H 0.099 0.901 30 H 0.065 0.935 31 H 0.080 0.920 32 H 0.080 0.920 33 H 0.088 0.912 34 H 0.095 0.905 35 H 0.147 0.853 36 H 0.138 0.862 37 H 0.135 0.865 38 H 0.327 0.673 39 H 0.327 0.673 40 H 0.098 0.902 41 H 0.097 0.903 42 H 0.079 0.921 43 H 0.079 0.921 44 H 0.064 0.936 45 H 0.096 0.904 46 H 0.079 0.921 47 H 0.063 0.937 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.872 -26.110 6.443 28.648 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 -0.614 6.614 2 C 0.334 3.666 3 O -0.619 6.619 4 C -0.179 4.179 5 H 0.084 0.916 6 C -0.137 4.137 7 C -0.152 4.152 8 C -0.134 4.134 9 H 0.110 0.890 10 C 0.313 3.687 11 O -0.404 6.404 12 N -0.353 5.353 13 C -0.022 4.022 14 C -0.160 4.160 15 C -0.071 4.071 16 C -0.163 4.163 17 C -0.191 4.191 18 C 0.344 3.656 19 O -0.565 6.565 20 O -0.548 6.548 21 C -0.135 4.135 22 C -0.153 4.153 23 C -0.011 4.011 24 C -0.121 4.121 25 H 0.076 0.924 26 H 0.093 0.907 27 H 0.084 0.916 28 H 0.079 0.921 29 H 0.117 0.883 30 H 0.084 0.916 31 H 0.098 0.902 32 H 0.098 0.902 33 H 0.106 0.894 34 H 0.113 0.887 35 H 0.164 0.836 36 H 0.156 0.844 37 H 0.153 0.847 38 H 0.161 0.839 39 H 0.161 0.839 40 H 0.116 0.884 41 H 0.115 0.885 42 H 0.097 0.903 43 H 0.097 0.903 44 H 0.082 0.918 45 H 0.114 0.886 46 H 0.098 0.902 47 H 0.081 0.919 Dipole moment (debyes) X Y Z Total from point charges 10.576 -24.518 6.012 27.370 hybrid contribution -0.843 -1.538 1.048 2.043 sum 9.733 -26.056 7.060 28.697 Atomic orbital electron populations 1.90596 1.18016 1.90425 1.62322 1.18066 0.86213 0.86068 0.76211 1.90612 1.74164 1.34582 1.62542 1.23278 0.97788 1.00367 0.96436 0.91607 1.22126 0.98417 0.92881 1.00298 1.22303 0.96104 0.98610 0.98183 1.22079 1.00519 0.99829 0.90996 0.88974 1.20951 0.74743 0.81204 0.91797 1.90689 1.47839 1.50134 1.51771 1.48059 1.73750 1.06462 1.07010 1.21773 0.97831 0.89417 0.93138 1.21852 1.00796 0.98935 0.94401 1.21470 0.95057 0.93917 0.96678 1.23263 0.98343 0.96174 0.98549 1.24089 1.00961 0.89304 1.04699 1.31984 0.73340 0.81427 0.78799 1.93415 1.67665 1.48621 1.46794 1.93429 1.67631 1.42776 1.50974 1.23326 0.96431 0.94352 0.99376 1.21775 1.00381 0.94886 0.98214 1.21523 0.97778 0.98607 0.83183 1.22034 1.00547 0.90369 0.99155 0.92403 0.90725 0.91599 0.92077 0.88297 0.91636 0.90195 0.90188 0.89364 0.88697 0.83575 0.84439 0.84676 0.83897 0.83907 0.88367 0.88493 0.90251 0.90282 0.91798 0.88602 0.90219 0.91852 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 -0.70 -25.34 16.64 -20.23 -0.34 -25.68 16 2 C 0.50 16.80 7.38 36.01 0.27 17.06 16 3 O -0.70 -26.05 17.99 -20.23 -0.36 -26.41 16 4 C -0.16 -3.96 3.36 -89.76 -0.30 -4.26 16 5 H 0.07 1.54 8.14 -51.93 -0.42 1.12 16 6 C -0.10 -2.08 5.89 -25.08 -0.15 -2.23 16 7 C -0.11 -1.68 4.68 -25.61 -0.12 -1.80 16 8 C -0.11 -1.79 2.43 -90.65 -0.22 -2.01 16 9 H 0.09 1.19 7.92 -51.93 -0.41 0.78 16 10 C 0.52 8.22 6.87 -10.98 -0.08 8.14 16 11 O -0.53 -10.70 14.80 5.55 0.08 -10.62 16 12 N -0.62 -6.47 2.91 -172.93 -0.50 -6.97 16 13 C 0.10 0.67 5.39 -3.90 -0.02 0.65 16 14 C -0.12 -0.57 5.21 -26.92 -0.14 -0.71 16 15 C -0.07 -0.28 0.76 -154.33 -0.12 -0.40 16 16 C -0.13 -0.47 6.78 -26.08 -0.18 -0.65 16 17 C -0.17 -0.45 3.39 -89.74 -0.30 -0.76 16 18 C 0.39 0.95 9.38 37.16 0.35 1.30 16 19 O -0.73 -10.95 17.78 -57.73 -1.03 -11.98 16 20 O -0.72 -10.14 16.65 -57.73 -0.96 -11.10 16 21 C -0.10 -0.09 6.42 -26.08 -0.17 -0.26 16 22 C -0.11 -0.74 5.20 -26.67 -0.14 -0.88 16 23 C 0.11 0.97 6.29 -3.65 -0.02 0.95 16 24 C -0.08 -1.84 5.57 -25.06 -0.14 -1.98 16 25 H 0.06 1.13 8.14 -51.93 -0.42 0.71 16 26 H 0.07 1.78 7.47 -51.93 -0.39 1.39 16 27 H 0.07 0.75 7.53 -51.93 -0.39 0.36 16 28 H 0.06 0.82 6.36 -51.93 -0.33 0.48 16 29 H 0.10 0.71 4.29 -51.93 -0.22 0.49 16 30 H 0.07 0.30 8.05 -51.93 -0.42 -0.12 16 31 H 0.08 0.18 8.12 -51.93 -0.42 -0.24 16 32 H 0.08 0.54 7.46 -51.93 -0.39 0.15 16 33 H 0.09 0.52 8.09 -51.93 -0.42 0.10 16 34 H 0.09 0.22 7.85 -51.93 -0.41 -0.18 16 35 H 0.15 0.72 6.95 -51.93 -0.36 0.36 16 36 H 0.14 -0.08 7.85 -51.93 -0.41 -0.49 16 37 H 0.14 -0.19 8.14 -51.93 -0.42 -0.62 16 38 H 0.33 4.35 8.90 45.56 0.41 4.75 16 39 H 0.33 4.22 8.90 45.56 0.41 4.63 16 40 H 0.10 -0.15 8.03 -51.93 -0.42 -0.57 16 41 H 0.10 0.08 7.33 -51.93 -0.38 -0.30 16 42 H 0.08 0.43 7.30 -51.93 -0.38 0.06 16 43 H 0.08 0.68 8.14 -51.93 -0.42 0.26 16 44 H 0.06 0.42 7.41 -51.93 -0.39 0.03 16 45 H 0.10 1.11 6.98 -51.93 -0.36 0.74 16 46 H 0.08 2.04 6.80 -51.93 -0.35 1.69 16 47 H 0.06 1.37 8.14 -51.93 -0.42 0.94 16 LS Contribution 362.08 15.07 5.46 5.46 Total: -1.00 -51.34 362.08 -7.28 -58.62 By element: Atomic # 1 Polarization: 24.68 SS G_CDS: -8.15 Total: 16.54 kcal Atomic # 6 Polarization: 13.63 SS G_CDS: -1.48 Total: 12.16 kcal Atomic # 7 Polarization: -6.47 SS G_CDS: -0.50 Total: -6.97 kcal Atomic # 8 Polarization: -83.19 SS G_CDS: -2.61 Total: -85.80 kcal Total LS contribution 5.46 Total: 5.46 kcal Total: -51.34 -7.28 -58.62 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. REAL300009850788.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 -13.916 kcal (2) G-P(sol) polarization free energy of solvation -51.341 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -65.257 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.278 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -58.620 kcal (6) G-S(sol) free energy of system = (1) + (5) -72.536 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.96 seconds