Wall clock time and date at job start Mon Jan 13 2020 18:09:07 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 1.21283 * 1 3 3 C 1.50698 * 120.00472 * 2 1 4 4 C 1.52999 * 109.47004 * 0.02562 * 3 2 1 5 5 O 1.42663 * 109.50422 * 294.22706 * 4 3 2 6 Xx 1.42025 * 108.83600 * 239.99764 * 5 4 3 7 6 O 1.42004 * 126.48625 * 179.97438 * 6 5 4 8 7 C 1.57024 * 107.03453 * 0.03519 * 6 5 4 9 8 C 1.39055 * 132.97498 * 179.97438 * 8 6 5 10 9 C 1.38109 * 119.70617 * 180.02562 * 9 8 6 11 10 C 1.38348 * 120.06081 * 359.97438 * 10 9 8 12 11 C 1.38421 * 120.37985 * 0.02562 * 11 10 9 13 12 C 1.37929 * 120.07198 * 359.97438 * 12 11 10 14 13 N 1.34777 * 119.99990 * 180.02562 * 2 1 3 15 14 C 1.46499 * 119.99665 * 359.71991 * 14 2 1 16 15 C 1.50703 * 109.47138 * 180.28062 * 15 14 2 17 16 C 1.38313 * 119.88174 * 269.72745 * 16 15 14 18 17 C 1.38027 * 120.11765 * 179.72202 * 17 16 15 19 18 C 1.39286 * 119.88033 * 0.57282 * 18 17 16 20 19 C 1.48480 * 120.11576 * 179.72485 * 19 18 17 21 20 N 1.32855 * 126.66051 * 179.65992 * 20 19 18 22 21 N 1.28932 * 107.55115 * 179.86950 * 21 20 19 23 22 N 1.28738 * 109.10929 * 0.40278 * 22 21 20 24 23 N 1.28933 * 109.10396 * 359.74601 * 23 22 21 25 24 C 1.39291 * 119.77011 * 359.69906 * 19 18 17 26 25 C 1.38031 * 119.88061 * 0.02562 * 25 19 18 27 26 H 1.09003 * 109.47112 * 119.99727 * 3 2 1 28 27 H 1.08993 * 109.47916 * 240.00349 * 3 2 1 29 28 H 1.09002 * 109.50054 * 54.29677 * 4 3 2 30 29 H 0.96701 * 114.00098 * 0.07077 * 7 6 5 31 30 H 1.07998 * 120.14227 * 0.04173 * 9 8 6 32 31 H 1.07998 * 119.96894 * 180.02562 * 10 9 8 33 32 H 1.07995 * 119.81366 * 180.02562 * 11 10 9 34 33 H 1.07994 * 119.96043 * 180.02562 * 12 11 10 35 34 H 0.97001 * 120.00485 * 180.02562 * 14 2 1 36 35 H 1.09009 * 109.47454 * 300.27637 * 15 14 2 37 36 H 1.08998 * 109.47492 * 60.27932 * 15 14 2 38 37 H 1.08010 * 119.93961 * 359.97438 * 17 16 15 39 38 H 1.08005 * 120.05493 * 180.26919 * 18 17 16 40 39 H 1.08001 * 120.06188 * 179.97438 * 25 19 18 41 40 H 1.07996 * 119.94312 * 179.97438 * 26 25 19 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 1.2128 0.0000 0.0000 3 6 1.9664 1.3050 0.0000 4 6 0.9723 2.4680 0.0006 5 8 0.2428 2.4718 -1.2254 6 8 -0.0690 4.1020 -3.1430 7 6 1.4432 4.5433 -0.9861 8 6 2.0092 5.8065 -1.1189 9 6 2.8458 6.2888 -0.1315 10 6 3.1178 5.5174 0.9842 11 6 2.5559 4.2595 1.1195 12 6 1.7190 3.7674 0.1398 13 7 1.8867 -1.1672 -0.0005 14 6 1.1542 -2.4359 0.0051 15 6 2.1334 -3.5814 0.0102 16 6 2.5768 -4.1142 -1.1867 17 6 3.4781 -5.1596 -1.1877 18 6 3.9319 -5.6858 0.0194 19 6 4.8967 -6.8144 0.0244 20 7 5.4166 -7.4088 1.0928 21 7 6.2044 -8.3400 0.6748 22 7 6.2041 -8.3459 -0.6126 23 7 5.4121 -7.4221 -1.0386 24 6 3.4778 -5.1493 1.2220 25 6 2.5809 -4.1001 1.2118 26 1 2.5931 1.3627 0.8900 27 1 2.5931 1.3629 -0.8899 28 1 0.2804 2.3548 0.8353 29 1 -0.6482 3.4421 -3.5483 30 1 1.7954 6.4077 -1.9902 31 1 3.2874 7.2694 -0.2301 32 1 3.7721 5.8986 1.7541 33 1 2.7725 3.6633 1.9935 34 1 2.8567 -1.1673 -0.0001 35 1 0.5275 -2.4897 0.8954 36 1 0.5275 -2.4976 -0.8846 37 1 2.2204 -3.7088 -2.1222 38 1 3.8270 -5.5720 -2.1230 39 1 3.8262 -5.5539 2.1608 40 1 2.2279 -3.6836 2.1435 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300019692506.mol2 41 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 18:09:07 Heat of formation + Delta-G solvation = 184.772815 kcal Electronic energy + Delta-G solvation = -28188.864727 eV Core-core repulsion = 23819.611071 eV Total energy + Delta-G solvation = -4369.253656 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 337.131 amu Computer time = 2.39 seconds Orbital eigenvalues (eV) -41.14182 -40.54514 -39.75020 -38.66299 -36.12571 -34.85860 -32.31636 -32.14778 -32.00169 -31.18527 -30.93047 -30.36106 -30.35275 -28.78025 -25.99714 -24.57280 -23.07037 -22.44862 -21.90234 -21.39277 -20.35214 -20.27536 -19.69472 -17.81733 -17.11475 -16.54186 -16.31193 -15.91426 -15.65553 -15.57199 -14.98366 -14.82068 -14.72368 -14.38007 -14.31834 -14.21309 -13.85702 -13.57154 -13.49156 -13.28424 -13.06441 -13.02115 -12.63359 -12.24096 -12.08846 -11.98781 -11.82185 -10.99870 -10.74836 -10.73433 -10.35998 -10.22001 -10.15020 -10.04068 -9.63697 -9.12100 -9.07845 -9.05537 -9.02646 -8.53574 -8.52865 -8.50423 -7.27930 -5.85858 -2.27790 0.04216 0.10933 1.47501 1.83313 2.50039 2.60293 3.12798 3.51687 3.63305 3.91223 3.94147 4.09383 4.12074 4.40374 4.45899 4.53726 4.73357 4.78570 4.80819 4.82156 4.90837 5.06333 5.12573 5.14465 5.22113 5.26368 5.34992 5.40437 5.49901 5.52289 5.54748 5.74670 5.95460 6.03395 6.10891 6.32744 6.37359 6.39700 6.70096 6.85783 6.89452 7.12756 7.36040 7.45372 7.52107 7.81760 7.88189 8.17805 8.41325 11.18211 Molecular weight = 337.13amu Principal moments of inertia in cm(-1) A = 0.018951 B = 0.001905 C = 0.001846 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1477.133273 B =14690.948290 C =15167.945772 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.532 6.532 2 C 0.515 3.485 3 C -0.160 4.160 4 C 0.130 3.870 5 O -0.377 6.377 6 O -0.585 6.585 7 C 0.241 3.759 8 C -0.123 4.123 9 C -0.081 4.081 10 C -0.105 4.105 11 C -0.093 4.093 12 C -0.076 4.076 13 N -0.726 5.726 14 C 0.169 3.831 15 C -0.134 4.134 16 C -0.100 4.100 17 C -0.107 4.107 18 C 0.058 3.942 19 C 0.075 3.925 20 N -0.369 5.369 21 N -0.190 5.190 22 N -0.190 5.190 23 N -0.369 5.369 24 C -0.107 4.107 25 C -0.101 4.101 26 H 0.099 0.901 27 H 0.101 0.899 28 H 0.102 0.898 29 H 0.351 0.649 30 H 0.164 0.836 31 H 0.160 0.840 32 H 0.152 0.848 33 H 0.161 0.839 34 H 0.402 0.598 35 H 0.072 0.928 36 H 0.073 0.927 37 H 0.120 0.880 38 H 0.130 0.870 39 H 0.130 0.870 40 H 0.119 0.881 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.535 34.422 3.951 35.259 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 -0.409 6.409 2 C 0.301 3.699 3 C -0.200 4.200 4 C 0.066 3.934 5 O -0.316 6.316 6 O -0.417 6.417 7 C 0.225 3.775 8 C -0.141 4.141 9 C -0.099 4.099 10 C -0.122 4.122 11 C -0.111 4.111 12 C -0.077 4.077 13 N -0.378 5.378 14 C 0.046 3.954 15 C -0.136 4.136 16 C -0.119 4.119 17 C -0.127 4.127 18 C 0.055 3.945 19 C -0.202 4.202 20 N -0.235 5.235 21 N -0.181 5.181 22 N -0.181 5.181 23 N -0.234 5.234 24 C -0.127 4.127 25 C -0.120 4.120 26 H 0.117 0.883 27 H 0.119 0.881 28 H 0.119 0.881 29 H 0.188 0.812 30 H 0.182 0.818 31 H 0.178 0.822 32 H 0.169 0.831 33 H 0.178 0.822 34 H 0.236 0.764 35 H 0.091 0.909 36 H 0.091 0.909 37 H 0.138 0.862 38 H 0.148 0.852 39 H 0.148 0.852 40 H 0.137 0.863 Dipole moment (debyes) X Y Z Total from point charges -6.387 33.915 4.046 34.748 hybrid contribution -0.631 -0.125 -0.685 0.940 sum -7.019 33.790 3.361 34.675 Atomic orbital electron populations 1.90738 1.13835 1.87518 1.48764 1.20376 0.88227 0.85136 0.76145 1.22298 0.99590 0.93100 1.05020 1.20076 0.92381 0.86922 0.94001 1.95018 1.61979 1.45429 1.29218 1.93475 1.70993 1.36992 1.40246 1.31026 0.82833 0.90488 0.73137 1.21686 0.96730 0.93513 1.02130 1.21248 0.96465 1.00908 0.91290 1.21517 0.99024 0.93380 0.98313 1.21160 0.95119 0.96520 0.98252 1.23006 0.98205 0.95777 0.90713 1.46171 1.10562 1.05399 1.75677 1.20118 0.92574 0.80031 1.02669 1.19675 1.01141 0.98974 0.93783 1.20891 0.97369 0.96524 0.97117 1.21207 0.97098 0.96190 0.98199 1.17728 0.92412 0.91272 0.93118 1.23788 1.05333 1.02520 0.88592 1.74854 1.11554 1.07863 1.29202 1.77940 1.17823 1.16384 1.05972 1.77945 1.17666 1.16759 1.05730 1.74859 1.11444 1.07817 1.29319 1.21197 0.97196 0.96133 0.98220 1.20862 0.97503 0.96635 0.96965 0.88269 0.88068 0.88145 0.81232 0.81847 0.82221 0.83068 0.82153 0.76377 0.90935 0.90910 0.86212 0.85195 0.85211 0.86262 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 30. 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 -0.53 -8.90 15.44 -8.08 -0.12 -9.02 16 2 C 0.52 6.39 7.71 -10.99 -0.08 6.30 16 3 C -0.16 -1.38 5.39 -27.88 -0.15 -1.53 16 4 C 0.13 1.32 3.12 -27.97 -0.09 1.23 16 5 O -0.38 -5.74 13.97 -63.29 -0.88 -6.62 16 6 O -0.59 -8.81 18.54 -56.58 -1.05 -9.85 16 7 C 0.24 1.94 10.27 -38.81 -0.40 1.54 16 8 C -0.12 -0.52 10.09 -39.33 -0.40 -0.92 16 9 C -0.08 -0.10 10.04 -39.59 -0.40 -0.50 16 10 C -0.10 -0.10 10.04 -39.47 -0.40 -0.50 16 11 C -0.09 -0.25 10.04 -39.63 -0.40 -0.64 16 12 C -0.08 -0.49 5.56 -104.36 -0.58 -1.07 16 13 N -0.73 -8.12 5.55 -61.47 -0.34 -8.46 16 14 C 0.17 2.13 5.79 -5.19 -0.03 2.10 16 15 C -0.13 -1.91 5.25 -104.57 -0.55 -2.46 16 16 C -0.10 -1.56 9.68 -39.63 -0.38 -1.94 16 17 C -0.11 -2.06 9.70 -39.27 -0.38 -2.44 16 18 C 0.06 1.31 5.88 -104.89 -0.62 0.69 16 19 C 0.08 2.11 7.93 -156.43 -1.24 0.87 16 20 N -0.37 -11.04 12.15 32.14 0.39 -10.65 16 21 N -0.19 -5.98 13.45 60.35 0.81 -5.17 16 22 N -0.19 -5.99 13.46 60.35 0.81 -5.17 16 23 N -0.37 -11.07 12.15 32.14 0.39 -10.68 16 24 C -0.11 -2.04 9.70 -39.27 -0.38 -2.42 16 25 C -0.10 -1.52 9.68 -39.63 -0.38 -1.91 16 26 H 0.10 0.49 8.14 -51.93 -0.42 0.06 16 27 H 0.10 0.83 8.14 -51.93 -0.42 0.41 16 28 H 0.10 1.04 7.93 -51.93 -0.41 0.63 16 29 H 0.35 4.50 9.30 45.56 0.42 4.92 16 30 H 0.16 0.52 8.06 -52.49 -0.42 0.09 16 31 H 0.16 -0.27 8.06 -52.49 -0.42 -0.69 16 32 H 0.15 -0.25 8.06 -52.49 -0.42 -0.67 16 33 H 0.16 0.05 8.06 -52.49 -0.42 -0.37 16 34 H 0.40 3.74 8.46 -40.82 -0.35 3.40 16 35 H 0.07 0.91 8.08 -51.92 -0.42 0.49 16 36 H 0.07 0.97 8.08 -51.93 -0.42 0.55 16 37 H 0.12 1.59 8.06 -52.48 -0.42 1.17 16 38 H 0.13 2.58 7.89 -52.48 -0.41 2.16 16 39 H 0.13 2.52 7.88 -52.49 -0.41 2.11 16 40 H 0.12 1.48 8.06 -52.49 -0.42 1.06 16 LS Contribution 362.86 15.07 5.47 5.47 Total: -1.00 -41.67 362.86 -6.76 -48.43 By element: Atomic # 1 Polarization: 20.71 SS G_CDS: -5.38 Total: 15.32 kcal Atomic # 6 Polarization: 3.27 SS G_CDS: -6.86 Total: -3.59 kcal Atomic # 7 Polarization: -42.20 SS G_CDS: 2.06 Total: -40.14 kcal Atomic # 8 Polarization: -23.44 SS G_CDS: -2.06 Total: -25.50 kcal Total LS contribution 5.47 Total: 5.47 kcal Total: -41.67 -6.76 -48.43 kcal The number of atoms in the molecule is 40 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. REAL300019692506.mol2 41 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 233.206 kcal (2) G-P(sol) polarization free energy of solvation -41.669 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 191.538 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.765 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.434 kcal (6) G-S(sol) free energy of system = (1) + (5) 184.773 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.39 seconds