Wall clock time and date at job start Mon Jan 13 2020 22:43:47 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 1.21917 * 1 3 3 O 1.21918 * 120.00130 * 2 1 4 4 C 1.50701 * 119.99826 * 180.02562 * 2 1 3 5 5 C 1.50700 * 109.81514 * 307.76161 * 4 2 1 6 6 O 1.21281 * 119.99880 * 119.12191 * 5 4 2 7 7 N 1.34776 * 119.99857 * 299.12544 * 5 4 2 8 8 C 1.47533 * 125.65668 * 4.48280 * 7 5 4 9 9 C 1.55392 * 104.86957 * 155.96411 * 8 7 5 10 10 C 1.53952 * 101.31623 * 36.07351 * 9 8 7 11 11 C 1.52498 * 115.79003 * 94.90560 * 10 9 8 12 12 C 1.54014 * 86.67982 * 93.33480 * 11 10 9 13 13 C 1.52999 * 113.64401 * 139.09227 * 12 11 10 14 Xx 1.56999 * 109.47191 * 87.21139 * 13 12 11 15 14 O 1.42005 * 119.99952 * 149.99693 * 14 13 12 16 15 O 1.41998 * 119.99934 * 330.00067 * 14 13 12 17 16 C 1.52498 * 115.79647 * 196.41967 * 10 9 8 18 17 C 1.47334 * 125.65844 * 184.78526 * 7 5 4 19 18 C 1.53026 * 109.64248 * 68.29068 * 4 2 1 20 19 C 1.50068 * 110.14616 * 169.11919 * 19 4 2 21 20 C 1.29447 * 124.07793 * 342.86326 * 20 19 4 22 21 C 1.50546 * 124.15777 * 0.41933 * 21 20 19 23 22 C 1.53028 * 109.88967 * 342.99309 * 22 21 20 24 23 H 1.08999 * 110.33610 * 274.94538 * 8 7 5 25 24 H 1.08997 * 110.33759 * 37.18879 * 8 7 5 26 25 H 1.08999 * 111.25193 * 277.99533 * 9 8 7 27 26 H 1.08998 * 110.94600 * 154.00755 * 9 8 7 28 27 H 1.09001 * 113.68030 * 207.77930 * 11 10 9 29 28 H 1.09004 * 113.67875 * 338.89383 * 11 10 9 30 29 H 1.08994 * 113.58078 * 269.85694 * 12 11 10 31 30 H 1.09009 * 109.47422 * 207.21152 * 13 12 11 32 31 H 1.08996 * 109.47370 * 327.21185 * 13 12 11 33 32 H 0.96698 * 113.99767 * 179.97438 * 15 14 13 34 33 H 0.96705 * 113.99573 * 180.02562 * 16 14 13 35 34 H 1.08998 * 113.68294 * 21.11717 * 17 10 9 36 35 H 1.09003 * 113.67897 * 152.22600 * 17 10 9 37 36 H 1.08999 * 109.98180 * 301.32481 * 18 7 5 38 37 H 1.09006 * 109.97559 * 62.60880 * 18 7 5 39 38 H 1.08990 * 109.35866 * 289.32352 * 19 4 2 40 39 H 1.08999 * 109.35920 * 48.91663 * 19 4 2 41 40 H 1.07999 * 117.96277 * 162.84943 * 20 19 4 42 41 H 1.07998 * 117.96570 * 180.44747 * 21 20 19 43 42 H 1.09002 * 109.62807 * 222.77765 * 22 21 20 44 43 H 1.08998 * 109.34996 * 103.03478 * 22 21 20 45 44 H 1.08999 * 109.64037 * 289.58224 * 23 22 21 46 45 H 1.09007 * 109.64135 * 169.15986 * 23 22 21 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 1.0558 0.0000 4 6 1.9726 -1.3051 -0.0006 5 6 1.4761 -2.1821 1.1199 6 8 0.9805 -3.2608 0.8715 7 7 1.5829 -1.7677 2.3979 8 6 2.0758 -0.4479 2.8357 9 6 1.4440 -0.2315 4.2387 10 6 1.4725 -1.6622 4.8067 11 6 2.6780 -2.0076 5.6745 12 6 1.8161 -1.5907 6.8810 13 6 1.9724 -2.5103 8.0937 14 8 3.1705 -2.2347 10.3739 15 8 4.2792 -1.3620 8.3593 16 6 0.5814 -1.9129 6.0186 17 6 1.2325 -2.5598 3.5898 18 6 1.7681 -2.0166 -1.3399 19 6 2.7135 -3.1759 -1.4590 20 6 3.7682 -3.3302 -0.7244 21 6 4.1911 -2.3741 0.3588 22 6 3.4717 -1.0351 0.1814 23 1 3.1637 -0.4534 2.9040 24 1 1.7426 0.3285 2.1470 25 1 0.4215 0.1375 4.1589 26 1 2.0544 0.4409 4.8415 27 1 2.9349 -3.0668 5.6653 28 1 3.5384 -1.3597 5.5065 29 1 1.9057 -0.5350 7.1368 30 1 1.0587 -2.4867 8.6878 31 1 2.1595 -3.5293 7.7553 32 1 3.9555 -1.8989 10.8279 33 1 4.9731 -1.0980 8.9790 34 1 -0.2274 -1.1899 6.1244 35 1 0.2430 -2.9454 6.1070 36 1 0.1843 -2.8552 3.5458 37 1 1.8669 -3.4443 3.6487 38 1 0.7422 -2.3790 -1.4035 39 1 1.9525 -1.3151 -2.1535 40 1 2.5006 -3.9286 -2.2037 41 1 4.3846 -4.1995 -0.8996 42 1 5.2682 -2.2151 0.3068 43 1 3.9366 -2.7949 1.3315 44 1 3.8614 -0.5236 -0.6987 45 1 3.6278 -0.4155 1.0645 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300009850847.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 22:43:47 Heat of formation + Delta-G solvation = -40.836049 kcal Electronic energy + Delta-G solvation = -29674.123404 eV Core-core repulsion = 25505.933619 eV Total energy + Delta-G solvation = -4168.189785 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.181 amu Computer time = 1.17 seconds Orbital eigenvalues (eV) -41.14644 -39.83669 -37.13844 -36.37120 -35.59007 -32.46211 -31.76299 -31.35599 -31.11840 -30.28504 -30.01122 -29.29271 -26.84855 -26.47844 -23.68365 -22.89129 -22.03338 -21.33972 -19.64552 -18.94471 -18.08692 -17.09986 -16.26520 -15.83524 -15.73594 -15.46041 -15.02745 -14.69312 -14.51456 -14.24438 -13.96068 -13.60841 -13.60058 -13.45201 -13.25568 -12.94324 -12.84778 -12.75927 -12.45223 -12.25958 -12.23113 -12.05851 -11.76245 -11.68036 -11.51269 -11.40302 -10.87639 -10.83002 -10.68528 -10.53584 -10.18071 -9.87422 -9.75125 -9.61749 -9.00789 -8.73979 -8.43419 -8.13272 -7.79306 -7.67669 -7.17343 -5.12932 -1.50761 2.85955 3.32900 3.43712 3.48634 3.51447 3.72163 3.86819 4.10101 4.17366 4.37517 4.76870 4.81658 5.01140 5.05114 5.10550 5.20512 5.26851 5.39890 5.43280 5.54956 5.58442 5.64770 5.70847 5.78244 5.82119 5.89444 5.90628 5.97735 6.01388 6.13215 6.19187 6.23841 6.35033 6.36875 6.45453 6.63827 6.72036 6.79587 6.92244 7.00237 7.20808 7.51075 7.68540 7.87730 8.06370 8.90603 10.31469 10.73277 Molecular weight = 309.18amu Principal moments of inertia in cm(-1) A = 0.020134 B = 0.004033 C = 0.003855 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1390.348238 B = 6941.746625 C = 7261.835738 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.683 6.683 2 C 0.513 3.487 3 O -0.681 6.681 4 C -0.146 4.146 5 C 0.575 3.425 6 O -0.551 6.551 7 N -0.618 5.618 8 C 0.093 3.907 9 C -0.110 4.110 10 C -0.094 4.094 11 C -0.109 4.109 12 C -0.169 4.169 13 C 0.391 3.609 14 O -0.751 6.751 15 O -0.702 6.702 16 C -0.087 4.087 17 C 0.128 3.872 18 C -0.055 4.055 19 C -0.125 4.125 20 C -0.174 4.174 21 C -0.092 4.092 22 C -0.087 4.087 23 H 0.065 0.935 24 H 0.106 0.894 25 H 0.085 0.915 26 H 0.086 0.914 27 H 0.093 0.907 28 H 0.092 0.908 29 H 0.142 0.858 30 H 0.137 0.863 31 H 0.137 0.863 32 H 0.324 0.676 33 H 0.326 0.674 34 H 0.102 0.898 35 H 0.099 0.901 36 H 0.068 0.932 37 H 0.065 0.935 38 H 0.079 0.921 39 H 0.073 0.927 40 H 0.097 0.903 41 H 0.093 0.907 42 H 0.066 0.934 43 H 0.061 0.939 44 H 0.071 0.929 45 H 0.071 0.929 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.136 -7.155 10.389 12.794 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 -0.598 6.598 2 C 0.346 3.654 3 O -0.597 6.597 4 C -0.151 4.151 5 C 0.366 3.634 6 O -0.428 6.428 7 N -0.353 5.353 8 C -0.030 4.030 9 C -0.148 4.148 10 C -0.095 4.095 11 C -0.147 4.147 12 C -0.186 4.186 13 C 0.348 3.652 14 O -0.581 6.581 15 O -0.532 6.532 16 C -0.124 4.124 17 C 0.004 3.996 18 C -0.093 4.093 19 C -0.144 4.144 20 C -0.192 4.192 21 C -0.129 4.129 22 C -0.125 4.125 23 H 0.084 0.916 24 H 0.124 0.876 25 H 0.103 0.897 26 H 0.104 0.896 27 H 0.112 0.888 28 H 0.111 0.889 29 H 0.160 0.840 30 H 0.155 0.845 31 H 0.155 0.845 32 H 0.157 0.843 33 H 0.160 0.840 34 H 0.120 0.880 35 H 0.118 0.882 36 H 0.086 0.914 37 H 0.083 0.917 38 H 0.097 0.903 39 H 0.092 0.908 40 H 0.115 0.885 41 H 0.111 0.889 42 H 0.084 0.916 43 H 0.079 0.921 44 H 0.090 0.910 45 H 0.089 0.911 Dipole moment (debyes) X Y Z Total from point charges 0.458 -7.893 9.274 12.186 hybrid contribution 1.575 0.092 1.063 1.903 sum 2.034 -7.801 10.337 13.108 Atomic orbital electron populations 1.90690 1.17519 1.89912 1.61679 1.17674 0.86056 0.84980 0.76674 1.90660 1.73846 1.33015 1.62184 1.22263 0.98073 1.01654 0.93118 1.19979 0.76246 0.85713 0.81488 1.90560 1.45376 1.23758 1.83138 1.48334 1.66368 1.15895 1.04698 1.22693 0.98091 0.86546 0.95662 1.22605 1.02756 0.93514 0.95960 1.21977 0.96387 0.98089 0.93013 1.23020 0.97461 1.02765 0.91416 1.24071 0.99434 1.04234 0.90911 1.32067 0.60325 0.94718 0.78053 1.93423 1.40019 1.84436 1.40228 1.93465 1.43864 1.84537 1.31357 1.23079 0.94251 1.04005 0.91114 1.21538 1.00844 0.93630 0.83540 1.20056 0.99286 0.94573 0.95351 1.22038 0.95269 0.98238 0.98805 1.21923 0.98679 0.99750 0.98874 1.20603 0.99613 0.95387 0.97285 1.21407 0.92589 0.95319 1.03198 0.91643 0.87602 0.89685 0.89578 0.88835 0.88946 0.84036 0.84479 0.84517 0.84257 0.84011 0.87960 0.88238 0.91359 0.91710 0.90265 0.90839 0.88509 0.88868 0.91591 0.92093 0.91024 0.91063 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.68 -23.05 17.72 -20.22 -0.36 -23.41 16 2 C 0.51 15.39 4.56 36.01 0.16 15.55 16 3 O -0.68 -21.67 16.06 -20.22 -0.32 -22.00 16 4 C -0.15 -3.55 0.44 -156.59 -0.07 -3.62 16 5 C 0.57 13.39 4.64 -10.99 -0.05 13.34 16 6 O -0.55 -13.73 15.55 5.56 0.09 -13.65 16 7 N -0.62 -11.85 3.32 -170.62 -0.57 -12.42 16 8 C 0.09 1.64 5.17 -2.21 -0.01 1.63 16 9 C -0.11 -1.38 6.27 -24.97 -0.16 -1.54 16 10 C -0.09 -0.91 0.93 -154.49 -0.14 -1.05 16 11 C -0.11 -0.89 6.78 -26.46 -0.18 -1.07 16 12 C -0.17 -0.96 3.34 -89.59 -0.30 -1.26 16 13 C 0.39 1.90 9.38 37.16 0.35 2.25 16 14 O -0.75 -12.65 17.78 -57.73 -1.03 -13.68 16 15 O -0.70 -11.08 16.99 -57.73 -0.98 -12.06 16 16 C -0.09 -0.43 6.96 -26.46 -0.18 -0.62 16 17 C 0.13 1.78 6.37 -3.53 -0.02 1.75 16 18 C -0.06 -1.27 4.52 -28.17 -0.13 -1.39 16 19 C -0.13 -2.42 8.95 -35.90 -0.32 -2.74 16 20 C -0.17 -3.11 9.62 -35.67 -0.34 -3.45 16 21 C -0.09 -1.62 5.63 -27.94 -0.16 -1.78 16 22 C -0.09 -1.84 3.98 -26.51 -0.11 -1.94 16 23 H 0.07 1.06 7.06 -51.93 -0.37 0.70 16 24 H 0.11 2.42 4.99 -51.93 -0.26 2.16 16 25 H 0.08 1.11 8.14 -51.93 -0.42 0.69 16 26 H 0.09 0.91 8.06 -51.93 -0.42 0.49 16 27 H 0.09 0.64 7.77 -51.93 -0.40 0.24 16 28 H 0.09 0.96 8.12 -51.93 -0.42 0.54 16 29 H 0.14 0.97 8.14 -51.93 -0.42 0.55 16 30 H 0.14 0.18 8.14 -51.92 -0.42 -0.24 16 31 H 0.14 0.20 7.85 -51.93 -0.41 -0.21 16 32 H 0.32 4.90 8.90 45.56 0.41 5.31 16 33 H 0.33 4.72 8.90 45.56 0.41 5.13 16 34 H 0.10 0.45 8.12 -51.93 -0.42 0.03 16 35 H 0.10 0.25 8.10 -51.93 -0.42 -0.17 16 36 H 0.07 0.98 8.09 -51.93 -0.42 0.56 16 37 H 0.06 0.84 7.86 -51.93 -0.41 0.44 16 38 H 0.08 1.94 7.74 -51.93 -0.40 1.54 16 39 H 0.07 1.65 8.10 -51.93 -0.42 1.23 16 40 H 0.10 1.64 8.06 -52.49 -0.42 1.21 16 41 H 0.09 1.43 8.06 -52.49 -0.42 1.00 16 42 H 0.07 1.00 8.14 -51.93 -0.42 0.57 16 43 H 0.06 1.09 7.42 -51.93 -0.39 0.70 16 44 H 0.07 1.54 8.12 -51.93 -0.42 1.12 16 45 H 0.07 1.48 5.36 -51.92 -0.28 1.20 16 LS Contribution 354.25 15.07 5.34 5.34 Total: -1.00 -45.95 354.25 -7.07 -53.03 By element: Atomic # 1 Polarization: 32.37 SS G_CDS: -7.58 Total: 24.79 kcal Atomic # 6 Polarization: 15.72 SS G_CDS: -1.66 Total: 14.06 kcal Atomic # 7 Polarization: -11.85 SS G_CDS: -0.57 Total: -12.42 kcal Atomic # 8 Polarization: -82.19 SS G_CDS: -2.60 Total: -84.79 kcal Total LS contribution 5.34 Total: 5.34 kcal Total: -45.95 -7.07 -53.03 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. REAL300009850847.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 12.192 kcal (2) G-P(sol) polarization free energy of solvation -45.954 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -33.762 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.074 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.028 kcal (6) G-S(sol) free energy of system = (1) + (5) -40.836 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.17 seconds