Wall clock time and date at job start Fri Jan 17 2020 01:33:31 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 1.21923 * 1 3 3 O 1.21923 * 120.00625 * 2 1 4 4 C 1.50704 * 119.99507 * 179.97438 * 2 1 3 5 5 C 1.50699 * 115.55226 * 25.58656 * 4 2 1 6 6 C 1.38284 * 119.92210 * 34.41592 * 5 4 2 7 7 C 1.38108 * 120.07679 * 179.97438 * 6 5 4 8 8 C 1.38916 * 119.92057 * 359.97438 * 7 6 5 9 9 N 1.39678 * 120.07316 * 179.97438 * 8 7 6 10 10 C 1.46503 * 119.99862 * 180.02562 * 9 8 7 11 11 C 1.50698 * 109.46788 * 180.02562 * 10 9 8 12 12 C 1.38347 * 119.93963 * 270.01846 * 11 10 9 13 13 C 1.38387 * 120.24346 * 179.97438 * 12 11 10 14 14 C 1.37954 * 120.12567 * 0.02562 * 13 12 11 15 15 C 1.39407 * 119.87658 * 359.97438 * 14 13 12 16 Xx 1.56999 * 120.12246 * 180.02562 * 15 14 13 17 16 O 1.42001 * 119.99672 * 179.97438 * 16 15 14 18 17 O 1.41993 * 119.99908 * 359.95061 * 16 15 14 19 18 C 1.37995 * 119.93976 * 90.00055 * 11 10 9 20 19 C 1.38912 * 119.85301 * 0.25900 * 8 7 6 21 20 C 1.38106 * 119.91880 * 359.48792 * 20 8 7 22 21 C 1.53000 * 117.49654 * 171.25457 * 4 2 1 23 22 C 1.53002 * 117.49999 * 239.91244 * 4 2 1 24 23 H 1.07998 * 119.96941 * 359.97438 * 6 5 4 25 24 H 1.07996 * 120.04056 * 180.02562 * 7 6 5 26 25 H 0.96998 * 119.99697 * 0.02562 * 9 8 7 27 26 H 1.08994 * 109.47201 * 59.99957 * 10 9 8 28 27 H 1.09008 * 109.46631 * 299.99842 * 10 9 8 29 28 H 1.07996 * 119.87483 * 0.02562 * 12 11 10 30 29 H 1.08005 * 119.93994 * 180.02562 * 13 12 11 31 30 H 1.07994 * 120.06260 * 179.97438 * 14 13 12 32 31 H 0.96700 * 113.99837 * 179.97438 * 17 16 15 33 32 H 0.96700 * 113.99982 * 180.02562 * 18 16 15 34 33 H 1.08005 * 120.06260 * 359.71888 * 19 11 10 35 34 H 1.07992 * 120.04073 * 179.72968 * 20 8 7 36 35 H 1.08002 * 119.96047 * 180.25319 * 21 20 8 37 36 H 1.09001 * 117.49941 * 215.00415 * 22 4 2 38 37 H 1.08999 * 117.50198 * 0.02562 * 22 4 2 39 38 H 1.09001 * 117.49707 * 359.97438 * 23 4 2 40 39 H 1.08998 * 117.49416 * 144.97550 * 23 4 2 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 1.8290 1.0558 0.0000 4 6 1.9726 -1.3052 0.0006 5 6 1.2356 -2.4815 -0.5861 6 6 0.3725 -2.2937 -1.6501 7 6 -0.3042 -3.3695 -2.1905 8 6 -0.1166 -4.6414 -1.6643 9 7 -0.7998 -5.7316 -2.2081 10 6 -0.6011 -7.0722 -1.6515 11 6 -1.4462 -8.0618 -2.4115 12 6 -2.7375 -8.3310 -1.9942 13 6 -3.5193 -9.2382 -2.6876 14 6 -3.0141 -9.8798 -3.7995 15 6 -1.7136 -9.6124 -4.2245 16 8 0.1919 -10.0641 -5.9203 17 8 -1.9325 -11.2710 -6.2022 18 6 -0.9308 -8.6975 -3.5225 19 6 0.7474 -4.8257 -0.5923 20 6 1.4249 -3.7463 -0.0602 21 6 3.4875 -1.2465 -0.2058 22 6 2.9151 -1.5764 1.1750 23 1 0.2273 -1.3047 -2.0590 24 1 -0.9778 -3.2223 -3.0217 25 1 -1.4057 -5.6011 -2.9542 26 1 -0.8922 -7.0763 -0.6012 27 1 0.4494 -7.3496 -1.7386 28 1 -3.1371 -7.8306 -1.1245 29 1 -4.5268 -9.4444 -2.3578 30 1 -3.6249 -10.5879 -4.3396 31 1 0.4604 -10.5589 -6.7065 32 1 -1.4895 -11.6667 -6.9653 33 1 0.0757 -8.4831 -3.8503 34 1 0.8922 -5.8125 -0.1781 35 1 2.0999 -3.8894 0.7706 36 1 3.9510 -2.0586 -0.7659 37 1 3.9393 -0.2639 -0.3416 38 1 2.9905 -0.8106 1.9470 39 1 3.0016 -2.6055 1.5235 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300018706546.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:33:31 Heat of formation + Delta-G solvation = 69.839260 kcal Electronic energy + Delta-G solvation = -24292.530687 eV Core-core repulsion = 20401.530631 eV Total energy + Delta-G solvation = -3891.000057 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.134 amu Computer time = 3.56 seconds Orbital eigenvalues (eV) -40.55547 -39.33729 -37.69131 -35.81153 -34.67258 -32.56762 -32.28904 -32.01015 -31.67566 -31.57464 -30.38561 -28.66566 -26.13316 -23.42132 -23.36770 -22.48516 -21.66790 -20.97006 -20.64072 -17.75868 -17.45861 -17.03103 -16.47038 -16.05657 -15.28126 -15.19669 -14.81254 -14.40438 -14.40007 -14.16060 -14.04574 -13.84569 -13.73124 -13.29588 -13.23579 -12.94616 -12.86437 -12.37995 -12.29943 -12.20894 -11.98151 -11.23414 -10.69787 -10.47260 -10.45089 -10.32128 -10.20100 -10.13647 -10.05014 -9.58447 -9.17418 -8.99912 -8.36406 -7.56621 -7.45465 -7.16032 -6.84293 -5.52908 -2.31013 -0.05019 0.04943 1.98502 2.11735 2.40167 3.37932 3.54132 3.67160 3.89671 4.04513 4.08905 4.29165 4.44906 4.74240 4.80269 4.90236 5.10394 5.18473 5.25169 5.31469 5.39638 5.44294 5.50617 5.53033 5.61296 5.83557 5.93590 5.96933 6.18259 6.30193 6.35138 6.46635 6.65416 6.65785 6.70185 6.92473 7.01644 7.21026 7.24643 7.26701 7.42835 7.55066 7.58618 7.81487 10.58815 11.03252 Molecular weight = 299.13amu Principal moments of inertia in cm(-1) A = 0.026875 B = 0.002666 C = 0.002593 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1041.629776 B =10500.962194 C =10796.926770 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.685 6.685 2 C 0.526 3.474 3 O -0.694 6.694 4 C -0.149 4.149 5 C -0.054 4.054 6 C -0.037 4.037 7 C -0.189 4.189 8 C 0.189 3.811 9 N -0.755 5.755 10 C 0.172 3.828 11 C -0.056 4.056 12 C -0.090 4.090 13 C -0.075 4.075 14 C -0.105 4.105 15 C 0.320 3.680 16 O -0.665 6.665 17 O -0.680 6.680 18 C -0.094 4.094 19 C -0.198 4.198 20 C -0.087 4.087 21 C -0.155 4.155 22 C -0.165 4.165 23 H 0.126 0.874 24 H 0.114 0.886 25 H 0.398 0.602 26 H 0.083 0.917 27 H 0.076 0.924 28 H 0.161 0.839 29 H 0.169 0.831 30 H 0.173 0.827 31 H 0.334 0.666 32 H 0.332 0.668 33 H 0.175 0.825 34 H 0.112 0.888 35 H 0.117 0.883 36 H 0.080 0.920 37 H 0.100 0.900 38 H 0.090 0.910 39 H 0.085 0.915 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.292 -23.582 -2.722 24.834 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 -0.601 6.601 2 C 0.361 3.639 3 O -0.610 6.610 4 C -0.151 4.151 5 C -0.055 4.055 6 C -0.055 4.055 7 C -0.211 4.211 8 C 0.090 3.910 9 N -0.389 5.389 10 C 0.048 3.952 11 C -0.057 4.057 12 C -0.108 4.108 13 C -0.092 4.092 14 C -0.122 4.122 15 C 0.309 3.691 16 O -0.494 6.494 17 O -0.509 6.509 18 C -0.112 4.112 19 C -0.220 4.220 20 C -0.106 4.106 21 C -0.192 4.192 22 C -0.202 4.202 23 H 0.143 0.857 24 H 0.132 0.868 25 H 0.232 0.768 26 H 0.101 0.899 27 H 0.094 0.906 28 H 0.178 0.822 29 H 0.187 0.813 30 H 0.190 0.810 31 H 0.169 0.831 32 H 0.167 0.833 33 H 0.192 0.808 34 H 0.130 0.870 35 H 0.135 0.865 36 H 0.099 0.901 37 H 0.118 0.882 38 H 0.108 0.892 39 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges -7.977 -22.674 -1.404 24.077 hybrid contribution 0.788 -1.458 -2.160 2.722 sum -7.189 -24.132 -3.563 25.431 Atomic orbital electron populations 1.90619 1.17430 1.90001 1.62003 1.17312 0.85872 0.84500 0.76232 1.90617 1.74142 1.33483 1.62732 1.22224 0.91788 0.99659 1.01461 1.18870 0.98245 0.92352 0.96078 1.20848 0.92656 0.98098 0.93943 1.20510 1.05567 0.91123 1.03854 1.17576 0.93106 0.86653 0.93619 1.44332 1.51612 1.03536 1.39465 1.20165 0.98194 0.80604 0.96267 1.20009 0.95213 0.97702 0.92775 1.21765 0.92617 0.96071 1.00391 1.21321 1.01200 0.95268 0.91452 1.21772 0.92328 1.02030 0.96112 1.28575 0.87469 0.89031 0.63998 1.93498 1.40258 1.66682 1.48944 1.93488 1.39684 1.68399 1.49377 1.21651 1.04162 0.93306 0.92078 1.20372 1.02954 0.98720 0.99966 1.20800 0.98849 0.91917 0.99016 1.22795 0.95424 1.02263 0.98692 1.22778 1.04824 1.00785 0.91851 0.85653 0.86772 0.76776 0.89943 0.90583 0.82180 0.81323 0.80999 0.83052 0.83278 0.80826 0.86966 0.86520 0.90130 0.88187 0.89170 0.89662 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 59. 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 -0.69 -24.19 16.33 -20.23 -0.33 -24.52 16 2 C 0.53 17.30 7.08 36.01 0.25 17.55 16 3 O -0.69 -24.77 17.19 -20.23 -0.35 -25.12 16 4 C -0.15 -3.82 2.50 -156.81 -0.39 -4.21 16 5 C -0.05 -1.21 5.28 -104.59 -0.55 -1.76 16 6 C -0.04 -0.81 8.73 -39.61 -0.35 -1.15 16 7 C -0.19 -3.26 9.90 -39.38 -0.39 -3.65 16 8 C 0.19 2.75 6.65 -83.78 -0.56 2.20 16 9 N -0.75 -7.45 5.73 -59.80 -0.34 -7.80 16 10 C 0.17 1.15 5.03 -5.19 -0.03 1.13 16 11 C -0.06 -0.29 5.24 -104.67 -0.55 -0.84 16 12 C -0.09 -0.27 9.70 -39.49 -0.38 -0.66 16 13 C -0.07 -0.18 10.03 -39.63 -0.40 -0.58 16 14 C -0.10 -0.56 9.75 -39.25 -0.38 -0.94 16 15 C 0.32 2.82 9.80 -38.72 -0.38 2.44 16 16 O -0.66 -10.58 17.25 -57.73 -1.00 -11.58 16 17 O -0.68 -10.44 17.25 -57.73 -1.00 -11.43 16 18 C -0.09 -0.67 9.40 -39.25 -0.37 -1.04 16 19 C -0.20 -2.97 9.31 -39.38 -0.37 -3.34 16 20 C -0.09 -1.59 9.38 -39.61 -0.37 -1.96 16 21 C -0.15 -3.41 9.75 -26.69 -0.26 -3.67 16 22 C -0.17 -3.57 9.57 -26.69 -0.26 -3.83 16 23 H 0.13 3.08 7.08 -52.49 -0.37 2.71 16 24 H 0.11 1.70 8.06 -52.49 -0.42 1.28 16 25 H 0.40 3.47 8.48 -40.82 -0.35 3.13 16 26 H 0.08 0.48 7.88 -51.93 -0.41 0.07 16 27 H 0.08 0.52 7.90 -51.92 -0.41 0.11 16 28 H 0.16 0.21 8.06 -52.49 -0.42 -0.21 16 29 H 0.17 -0.12 8.06 -52.48 -0.42 -0.54 16 30 H 0.17 0.89 7.77 -52.49 -0.41 0.49 16 31 H 0.33 4.37 8.90 45.56 0.41 4.78 16 32 H 0.33 4.23 8.90 45.56 0.41 4.63 16 33 H 0.17 1.43 7.77 -52.48 -0.41 1.02 16 34 H 0.11 1.31 6.73 -52.49 -0.35 0.96 16 35 H 0.12 1.92 5.91 -52.49 -0.31 1.61 16 36 H 0.08 1.53 8.14 -51.93 -0.42 1.11 16 37 H 0.10 2.34 7.69 -51.93 -0.40 1.94 16 38 H 0.09 2.01 8.14 -51.93 -0.42 1.59 16 39 H 0.09 1.53 6.07 -51.93 -0.32 1.21 16 LS Contribution 342.41 15.07 5.16 5.16 Total: -1.00 -45.11 342.41 -8.61 -53.72 By element: Atomic # 1 Polarization: 30.91 SS G_CDS: -5.03 Total: 25.88 kcal Atomic # 6 Polarization: 1.41 SS G_CDS: -5.72 Total: -4.32 kcal Atomic # 7 Polarization: -7.45 SS G_CDS: -0.34 Total: -7.80 kcal Atomic # 8 Polarization: -69.98 SS G_CDS: -2.67 Total: -72.65 kcal Total LS contribution 5.16 Total: 5.16 kcal Total: -45.11 -8.61 -53.72 kcal The number of atoms in the molecule is 39 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. REAL300018706546.mol2 40 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 123.562 kcal (2) G-P(sol) polarization free energy of solvation -45.115 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 78.447 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.608 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.723 kcal (6) G-S(sol) free energy of system = (1) + (5) 69.839 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.56 seconds