Wall clock time and date at job start Mon Jan 13 2020 18:37:00 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 1.21284 * 1 3 3 C 1.50699 * 119.99803 * 2 1 4 4 C 1.52994 * 109.47537 * 0.02562 * 3 2 1 5 5 C 1.50706 * 109.47194 * 179.97438 * 4 3 2 6 6 C 1.38059 * 120.14673 * 265.00100 * 5 4 3 7 7 C 1.38393 * 120.05594 * 179.97438 * 6 5 4 8 8 C 1.38361 * 120.38331 * 359.97438 * 7 6 5 9 9 C 1.37975 * 120.07412 * 359.97438 * 8 7 6 10 10 C 1.39094 * 120.14144 * 84.72173 * 5 4 3 11 Xx 1.57036 * 132.97019 * 0.59330 * 10 5 4 12 11 O 1.41997 * 126.48002 * 359.40932 * 11 10 5 13 12 O 1.42104 * 107.03879 * 179.59193 * 11 10 5 14 13 C 1.42665 * 108.78720 * 359.81391 * 13 11 10 15 14 N 1.34771 * 119.99847 * 180.02562 * 2 1 3 16 15 C 1.46931 * 120.63030 * 359.97438 * 15 2 1 17 16 C 1.53200 * 108.77279 * 126.37310 * 16 15 2 18 17 C 1.53039 * 109.31160 * 54.63574 * 17 16 15 19 18 C 1.50701 * 109.45760 * 178.62975 * 18 17 16 20 19 N 1.32098 * 126.53964 * 59.71586 * 19 18 17 21 20 N 1.28938 * 107.64440 * 179.87061 * 20 19 18 22 21 N 1.28785 * 108.89411 * 0.39920 * 21 20 19 23 22 N 1.28946 * 108.89114 * 359.74602 * 22 21 20 24 23 C 1.53046 * 109.52798 * 298.64112 * 18 17 16 25 24 C 1.46928 * 120.63178 * 179.97438 * 15 2 1 26 25 H 1.09005 * 109.47033 * 120.00780 * 3 2 1 27 26 H 1.09001 * 109.47321 * 239.99817 * 3 2 1 28 27 H 1.09000 * 109.47197 * 299.99714 * 4 3 2 29 28 H 1.08995 * 109.47365 * 59.99829 * 4 3 2 30 29 H 1.08003 * 119.96854 * 359.97438 * 6 5 4 31 30 H 1.08001 * 119.80848 * 180.02562 * 7 6 5 32 31 H 1.07998 * 119.96292 * 180.02562 * 8 7 6 33 32 H 0.96696 * 114.00119 * 180.20403 * 12 11 10 34 33 H 1.08997 * 109.49972 * 240.01080 * 14 13 11 35 34 H 1.09004 * 109.46879 * 119.96112 * 14 13 11 36 35 H 1.08998 * 109.58425 * 6.59260 * 16 15 2 37 36 H 1.08995 * 109.70793 * 246.22878 * 16 15 2 38 37 H 1.08997 * 109.49280 * 294.68615 * 17 16 15 39 38 H 1.08996 * 109.52417 * 174.60413 * 17 16 15 40 39 H 1.09002 * 109.46050 * 58.65698 * 18 17 16 41 40 H 1.08996 * 109.49379 * 181.30938 * 24 18 17 42 41 H 1.08994 * 109.49581 * 301.40708 * 24 18 17 43 42 H 1.08999 * 109.58766 * 353.41859 * 25 15 2 44 43 H 1.09002 * 109.58364 * 113.69954 * 25 15 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9721 2.4680 0.0006 5 6 1.7257 3.7732 0.0013 6 6 1.9824 4.4250 1.1909 7 6 2.6750 5.6232 1.1894 8 6 3.1150 6.1756 -0.0004 9 6 2.8652 5.5326 -1.1954 10 6 2.1707 4.3233 -1.1962 11 8 1.4187 2.6870 -3.1688 12 8 2.7019 4.8525 -3.4833 13 6 3.2044 5.8727 -2.6218 14 7 1.8867 -1.1672 -0.0005 15 6 1.1660 -2.4476 -0.0005 16 6 1.6734 -3.2989 -1.1688 17 6 3.1948 -3.4339 -1.0734 18 6 3.6939 -4.2987 -2.2022 19 7 3.5516 -4.0646 -3.4944 20 7 4.1164 -5.0330 -4.1315 21 7 4.5992 -5.8681 -3.2782 22 7 4.3521 -5.4384 -2.0878 23 6 3.8384 -2.0487 -1.1695 24 6 3.3559 -1.1834 -0.0011 25 1 2.5931 1.3628 0.8900 26 1 2.5930 1.3629 -0.8900 27 1 0.3452 2.4106 -0.8891 28 1 0.3458 2.4101 0.8908 29 1 1.6423 3.9995 2.1235 30 1 2.8739 6.1295 2.1224 31 1 3.6552 7.1107 0.0063 32 1 1.4543 2.5812 -4.1292 33 1 2.7516 6.8281 -2.8866 34 1 4.2868 5.9402 -2.7315 35 1 0.0978 -2.2656 -0.1180 36 1 1.3466 -2.9710 0.9383 37 1 1.4092 -2.8183 -2.1107 38 1 1.2169 -4.2877 -1.1243 39 1 3.4597 -3.8920 -0.1204 40 1 4.9229 -2.1475 -1.1249 41 1 3.5538 -1.5799 -2.1115 42 1 3.7325 -0.1673 -0.1187 43 1 3.7170 -1.6004 0.9390 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 REAL300020188367.mol2 44 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 18:37:00 Heat of formation + Delta-G solvation = 148.331844 kcal Electronic energy + Delta-G solvation = -29673.232994 eV Core-core repulsion = 25376.002323 eV Total energy + Delta-G solvation = -4297.230672 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.163 amu Computer time = 2.26 seconds Orbital eigenvalues (eV) -41.02838 -40.58168 -39.94465 -37.34352 -35.67888 -34.30692 -33.27305 -32.31577 -31.34121 -31.07742 -30.46579 -30.11039 -28.89783 -26.03384 -25.80443 -24.47011 -22.89641 -22.24258 -21.44299 -20.97655 -20.37188 -19.38277 -18.51213 -17.36911 -16.68506 -16.60266 -15.87468 -15.58517 -15.19780 -15.15499 -14.76099 -14.48259 -14.23815 -14.14932 -14.06505 -13.78336 -13.75626 -13.47625 -13.31969 -13.10748 -12.95885 -12.53710 -12.34757 -12.20558 -11.94900 -11.82056 -11.38386 -10.95189 -10.92607 -10.77891 -10.52317 -10.34632 -10.10067 -9.95090 -9.77939 -9.66037 -9.30231 -9.00187 -8.84882 -8.49829 -8.25924 -8.25282 -7.56075 -5.75843 -2.17003 0.15027 0.21446 2.57874 2.65717 3.04333 3.59173 3.69956 3.93485 4.13949 4.22471 4.36535 4.42230 4.62645 4.65703 4.72107 4.79969 4.92192 5.00468 5.15253 5.18907 5.19590 5.23038 5.29775 5.33089 5.36496 5.38223 5.44307 5.54833 5.64427 5.67617 5.70214 5.76623 5.84529 5.93656 6.09707 6.17498 6.26947 6.27842 6.35717 6.59948 6.77691 6.79971 7.14427 7.46161 7.61469 8.09121 8.18541 8.20224 8.69437 11.45125 Molecular weight = 329.16amu Principal moments of inertia in cm(-1) A = 0.015165 B = 0.002972 C = 0.002714 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1845.855790 B = 9420.041010 C =10312.793070 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.548 6.548 2 C 0.520 3.480 3 C -0.136 4.136 4 C -0.068 4.068 5 C -0.078 4.078 6 C -0.086 4.086 7 C -0.098 4.098 8 C -0.105 4.105 9 C -0.077 4.077 10 C 0.255 3.745 11 O -0.526 6.526 12 O -0.464 6.464 13 C 0.091 3.909 14 N -0.606 5.606 15 C 0.114 3.886 16 C -0.120 4.120 17 C 0.033 3.967 18 C 0.060 3.940 19 N -0.384 5.384 20 N -0.200 5.200 21 N -0.201 5.201 22 N -0.393 5.393 23 C -0.122 4.122 24 C 0.108 3.892 25 H 0.095 0.905 26 H 0.102 0.898 27 H 0.101 0.899 28 H 0.094 0.906 29 H 0.162 0.838 30 H 0.151 0.849 31 H 0.159 0.841 32 H 0.358 0.642 33 H 0.067 0.933 34 H 0.068 0.932 35 H 0.090 0.910 36 H 0.067 0.933 37 H 0.073 0.927 38 H 0.071 0.929 39 H 0.074 0.926 40 H 0.072 0.928 41 H 0.074 0.926 42 H 0.082 0.918 43 H 0.071 0.929 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.124 27.628 17.238 32.714 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 -0.426 6.426 2 C 0.308 3.692 3 C -0.176 4.176 4 C -0.105 4.105 5 C -0.078 4.078 6 C -0.104 4.104 7 C -0.116 4.116 8 C -0.123 4.123 9 C -0.078 4.078 10 C 0.239 3.761 11 O -0.360 6.360 12 O -0.403 6.403 13 C 0.010 3.990 14 N -0.339 5.339 15 C -0.008 4.008 16 C -0.159 4.159 17 C 0.011 3.989 18 C -0.223 4.223 19 N -0.249 5.249 20 N -0.192 5.192 21 N -0.192 5.192 22 N -0.257 5.257 23 C -0.161 4.161 24 C -0.015 4.015 25 H 0.113 0.887 26 H 0.120 0.880 27 H 0.119 0.881 28 H 0.112 0.888 29 H 0.180 0.820 30 H 0.169 0.831 31 H 0.177 0.823 32 H 0.196 0.804 33 H 0.085 0.915 34 H 0.086 0.914 35 H 0.108 0.892 36 H 0.085 0.915 37 H 0.091 0.909 38 H 0.090 0.910 39 H 0.093 0.907 40 H 0.091 0.909 41 H 0.093 0.907 42 H 0.100 0.900 43 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges -3.471 26.896 16.881 31.944 hybrid contribution -0.089 0.116 -0.544 0.563 sum -3.560 27.011 16.337 31.768 Atomic orbital electron populations 1.90679 1.13890 1.87363 1.50655 1.20379 0.87843 0.85165 0.75829 1.21676 0.99093 0.91843 1.04952 1.20458 0.96762 0.86963 1.06363 1.20652 0.99726 1.00031 0.87420 1.21221 0.99376 0.95048 0.94770 1.21479 0.95979 0.95134 0.98984 1.21071 1.00981 1.01053 0.89228 1.23358 0.96264 0.89805 0.98376 1.30740 1.00683 0.85424 0.59238 1.93466 1.78937 1.37217 1.26338 1.94982 1.78228 1.37939 1.29166 1.20568 0.98850 0.94884 0.84741 1.48128 1.07224 1.05993 1.72532 1.21673 0.97656 0.82828 0.98675 1.21888 0.95763 0.99749 0.98510 1.18875 0.93393 0.92162 0.94508 1.25079 1.06896 0.97003 0.93305 1.74585 1.22786 1.23490 1.04017 1.77943 1.14006 1.00189 1.27033 1.77927 1.22501 1.24785 0.94020 1.74614 1.19421 1.11691 1.19978 1.21893 1.00555 0.95337 0.98291 1.21860 0.78984 1.01110 0.99528 0.88668 0.87995 0.88092 0.88796 0.82034 0.83114 0.82334 0.80416 0.91521 0.91437 0.89154 0.91496 0.90872 0.91035 0.90731 0.90911 0.90689 0.90007 0.91045 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 29. 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 -0.55 -9.50 15.39 5.55 0.09 -9.41 16 2 C 0.52 7.41 7.70 -10.99 -0.08 7.32 16 3 C -0.14 -1.41 4.03 -27.89 -0.11 -1.52 16 4 C -0.07 -0.66 4.62 -27.88 -0.13 -0.79 16 5 C -0.08 -0.60 5.16 -104.37 -0.54 -1.14 16 6 C -0.09 -0.34 9.68 -39.59 -0.38 -0.73 16 7 C -0.10 -0.26 10.04 -39.48 -0.40 -0.66 16 8 C -0.11 -0.41 10.04 -39.63 -0.40 -0.81 16 9 C -0.08 -0.61 6.31 -104.36 -0.66 -1.27 16 10 C 0.25 2.63 9.97 -38.81 -0.39 2.24 16 11 O -0.53 -8.80 17.75 -56.57 -1.00 -9.80 16 12 O -0.46 -7.48 15.05 -56.57 -0.85 -8.33 16 13 C 0.09 0.94 7.74 35.91 0.28 1.22 16 14 N -0.61 -8.63 2.97 -172.76 -0.51 -9.14 16 15 C 0.11 1.73 6.43 -3.70 -0.02 1.70 16 16 C -0.12 -2.24 5.34 -26.61 -0.14 -2.39 16 17 C 0.03 0.67 2.62 -91.73 -0.24 0.43 16 18 C 0.06 1.64 6.87 -156.72 -1.08 0.57 16 19 N -0.38 -11.70 12.43 32.44 0.40 -11.29 16 20 N -0.20 -6.50 13.47 60.35 0.81 -5.69 16 21 N -0.20 -6.51 13.47 60.35 0.81 -5.70 16 22 N -0.39 -11.99 12.43 32.44 0.40 -11.58 16 23 C -0.12 -2.12 5.34 -26.61 -0.14 -2.26 16 24 C 0.11 1.37 6.34 -3.71 -0.02 1.34 16 25 H 0.10 0.68 7.94 -51.93 -0.41 0.27 16 26 H 0.10 1.19 7.69 -51.93 -0.40 0.79 16 27 H 0.10 1.31 7.30 -51.93 -0.38 0.93 16 28 H 0.09 0.77 8.01 -51.93 -0.42 0.35 16 29 H 0.16 0.23 8.06 -52.48 -0.42 -0.19 16 30 H 0.15 -0.06 8.06 -52.49 -0.42 -0.48 16 31 H 0.16 0.17 8.06 -52.49 -0.42 -0.26 16 32 H 0.36 5.20 9.30 45.56 0.42 5.62 16 33 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 34 H 0.07 0.60 8.14 -51.93 -0.42 0.18 16 35 H 0.09 1.42 7.00 -51.93 -0.36 1.06 16 36 H 0.07 0.89 8.14 -51.93 -0.42 0.46 16 37 H 0.07 1.54 8.14 -51.93 -0.42 1.12 16 38 H 0.07 1.36 8.14 -51.93 -0.42 0.94 16 39 H 0.07 1.44 8.14 -51.93 -0.42 1.02 16 40 H 0.07 1.27 8.14 -51.93 -0.42 0.85 16 41 H 0.07 1.48 8.14 -51.93 -0.42 1.05 16 42 H 0.08 0.83 5.93 -51.93 -0.31 0.53 16 43 H 0.07 0.78 8.14 -51.93 -0.42 0.35 16 LS Contribution 361.82 15.07 5.45 5.45 Total: -1.00 -41.72 361.82 -5.79 -47.50 By element: Atomic # 1 Polarization: 21.66 SS G_CDS: -6.93 Total: 14.74 kcal Atomic # 6 Polarization: 7.72 SS G_CDS: -4.46 Total: 3.26 kcal Atomic # 7 Polarization: -45.33 SS G_CDS: 1.92 Total: -43.41 kcal Atomic # 8 Polarization: -25.78 SS G_CDS: -1.77 Total: -27.55 kcal Total LS contribution 5.45 Total: 5.45 kcal Total: -41.72 -5.79 -47.50 kcal The number of atoms in the molecule is 43 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. REAL300020188367.mol2 44 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 195.837 kcal (2) G-P(sol) polarization free energy of solvation -41.719 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 154.117 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.785 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.505 kcal (6) G-S(sol) free energy of system = (1) + (5) 148.332 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.26 seconds