Wall clock time and date at job start Mon Jan 13 2020 21:29:22 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 C 2 2 C 1.53004 * 1 3 3 H 1.09003 * 115.54405 * 2 1 4 4 C 1.52997 * 117.50252 * 214.33637 * 2 1 3 5 5 C 1.52993 * 117.50254 * 145.67222 * 2 1 3 6 6 C 1.50702 * 117.50310 * 0.02562 * 5 2 1 7 7 O 1.21924 * 119.99581 * 182.54813 * 6 5 2 8 8 O 1.21917 * 120.00107 * 2.55608 * 6 5 2 9 9 C 1.50707 * 117.50253 * 214.98325 * 5 2 1 10 10 O 1.21277 * 120.00203 * 46.10206 * 9 5 2 11 11 N 1.34778 * 119.99730 * 226.09848 * 9 5 2 12 12 C 1.46498 * 120.00047 * 4.53316 * 11 9 5 13 13 C 1.46497 * 119.99755 * 184.53425 * 11 9 5 14 14 C 1.50697 * 109.47302 * 90.00313 * 13 11 9 15 15 C 1.38219 * 119.99947 * 270.27225 * 14 13 11 16 16 C 1.38254 * 119.99859 * 179.97438 * 15 14 13 17 17 C 1.38211 * 120.00444 * 359.97438 * 16 15 14 18 18 C 1.38257 * 119.99865 * 359.97438 * 17 16 15 19 Xx 1.81002 * 120.00151 * 179.97438 * 18 17 16 20 19 F 9.86190 * 122.28071 * 81.19223 * 4 1 2 21 20 F 1.60996 * 89.99882 * 315.00385 * 19 18 17 22 21 F 1.61000 * 90.00186 * 135.00065 * 19 18 17 23 22 F 1.61003 * 89.99917 * 45.00211 * 19 18 17 24 23 F 1.61003 * 90.00083 * 225.00211 * 19 18 17 25 24 C 1.38217 * 119.99893 * 359.81601 * 18 17 16 26 25 H 1.08996 * 109.46657 * 274.41232 * 1 2 3 27 26 H 1.08994 * 109.47396 * 34.41793 * 1 2 3 28 27 H 1.09000 * 109.46467 * 154.41583 * 1 2 3 29 28 H 1.09003 * 117.49383 * 359.97438 * 4 2 1 30 29 H 1.09000 * 117.50378 * 145.01364 * 4 2 1 31 30 H 1.09009 * 109.46833 * 84.43450 * 12 11 9 32 31 H 1.09003 * 109.47125 * 204.42982 * 12 11 9 33 32 H 1.08993 * 109.47473 * 324.43647 * 12 11 9 34 33 H 1.09002 * 109.47145 * 209.99685 * 13 11 9 35 34 H 1.08998 * 109.47276 * 330.00261 * 13 11 9 36 35 H 1.07995 * 119.99722 * 359.97438 * 15 14 13 37 36 H 1.08001 * 120.00016 * 179.97438 * 16 15 14 38 37 H 1.07997 * 120.00538 * 179.97438 * 17 16 15 39 38 H 1.07999 * 120.00035 * 179.97438 * 25 18 17 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 1 2.0001 0.9835 0.0000 4 6 2.2366 -1.1206 -0.7655 5 6 2.2365 -1.1207 0.7653 6 6 1.3723 -2.1405 1.4610 7 8 1.8869 -3.0261 2.1225 8 8 0.1586 -2.0802 1.3622 9 6 3.5294 -0.7806 1.4611 10 8 3.6108 0.2274 2.1305 11 7 4.5950 -1.5967 1.3394 12 6 4.5287 -2.7607 0.4524 13 6 5.8196 -1.3198 2.0943 14 6 5.7557 -2.0171 3.4288 15 6 5.2060 -1.3713 4.5203 16 6 5.1469 -2.0112 5.7444 17 6 5.6369 -3.2968 5.8766 18 6 6.1857 -3.9431 4.7846 19 9 7.4017 -7.1228 5.1126 20 9 7.5639 -5.2047 6.3264 21 9 6.0923 -6.0481 3.5894 22 9 5.5150 -6.0416 5.7919 23 9 8.1412 -5.2112 4.1239 24 6 6.2409 -3.3050 3.5598 25 1 -0.3632 0.0791 1.0246 26 1 -0.3634 0.8477 -0.5808 27 1 -0.3632 -0.9269 -0.4438 28 1 1.6113 -1.8581 -1.2687 29 1 3.1716 -0.8745 -1.2687 30 1 4.7671 -2.4551 -0.5665 31 1 5.2462 -3.5114 0.7838 32 1 3.5237 -3.1816 0.4797 33 1 6.6814 -1.6841 1.5351 34 1 5.9153 -0.2453 2.2501 35 1 4.8228 -0.3670 4.4168 36 1 4.7178 -1.5066 6.5974 37 1 5.5911 -3.7965 6.8329 38 1 6.6701 -3.8097 2.7068 RHF calculation, no. of doubly occupied orbitals= 65 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300009700705.mol2 39 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 21:29:22 Heat of formation + Delta-G solvation = 266.789477 kcal Electronic energy + Delta-G solvation = -33349.778147 eV Core-core repulsion = 27782.442010 eV Total energy + Delta-G solvation = -5567.336137 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 340.111 amu Computer time = 27.88 seconds Orbital eigenvalues (eV) -42.88265 -42.69016 -42.67646 -42.52775 -42.20597 -40.60929 -39.64852 -37.56542 -35.61448 -35.19860 -32.71056 -32.18915 -31.57066 -28.31027 -27.33638 -26.03662 -23.65865 -23.19109 -21.86849 -20.43515 -19.82916 -17.60416 -17.33959 -16.42260 -16.16906 -15.89680 -15.71901 -14.83764 -14.41714 -14.17820 -13.89563 -13.87322 -13.55736 -13.46480 -13.24358 -13.16294 -12.91364 -12.85839 -12.76710 -12.66138 -12.61424 -12.50035 -12.47979 -12.39458 -12.33036 -12.25984 -12.17361 -12.13640 -12.07414 -11.94700 -11.64996 -11.63110 -10.87848 -10.78718 -10.45187 -10.12008 -9.88361 -9.85710 -9.76998 -9.27419 -9.06645 -8.57353 -7.72105 -7.67955 -7.27074 -3.77440 -3.27993 -2.18964 0.23875 0.33861 2.65053 3.03463 3.33893 3.65067 3.83410 4.21451 4.23242 4.32375 4.43512 4.64600 4.86780 5.06097 5.12331 5.25102 5.28183 5.37503 5.42193 5.51135 5.53877 5.69197 5.75681 5.79535 5.83513 5.97288 6.13621 6.26607 6.29476 6.51403 6.62070 6.64681 6.73243 6.87964 7.35961 7.57119 8.53681 10.31611 10.72730 Molecular weight = 340.11amu Principal moments of inertia in cm(-1) A = 0.017524 B = 0.003709 C = 0.003605 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1597.409555 B = 7547.072250 C = 7765.273514 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.094 4.094 2 C -0.106 4.106 3 H 0.094 0.906 4 C -0.155 4.155 5 C -0.215 4.215 6 C 0.536 3.464 7 O -0.680 6.680 8 O -0.669 6.669 9 C 0.582 3.418 10 O -0.553 6.553 11 N -0.605 5.605 12 C 0.079 3.921 13 C 0.155 3.845 14 C -0.044 4.044 15 C -0.075 4.075 16 C -0.060 4.060 17 C -0.110 4.110 18 C 0.367 3.633 19 F -0.153 7.153 20 F -0.183 7.183 21 F -0.145 7.145 22 F -0.155 7.155 23 F -0.179 7.179 24 C -0.097 4.097 25 H 0.066 0.934 26 H 0.031 0.969 27 H 0.067 0.933 28 H 0.098 0.902 29 H 0.085 0.915 30 H 0.052 0.948 31 H 0.062 0.938 32 H 0.098 0.902 33 H 0.098 0.902 34 H 0.112 0.888 35 H 0.169 0.831 36 H 0.177 0.823 37 H 0.177 0.823 38 H 0.175 0.825 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.408 6.751 1.207 13.310 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 C -0.151 4.151 2 C -0.125 4.125 3 H 0.112 0.888 4 C -0.192 4.192 5 C -0.220 4.220 6 C 0.368 3.632 7 O -0.595 6.595 8 O -0.583 6.583 9 C 0.373 3.627 10 O -0.430 6.430 11 N -0.337 5.337 12 C -0.064 4.064 13 C 0.032 3.968 14 C -0.045 4.045 15 C -0.093 4.093 16 C -0.078 4.078 17 C -0.127 4.127 18 C 0.361 3.639 19 F -0.153 7.153 20 F -0.181 7.181 21 F -0.143 7.143 22 F -0.154 7.154 23 F -0.178 7.178 24 C -0.115 4.115 25 H 0.085 0.915 26 H 0.050 0.950 27 H 0.086 0.914 28 H 0.116 0.884 29 H 0.104 0.896 30 H 0.070 0.930 31 H 0.081 0.919 32 H 0.117 0.883 33 H 0.116 0.884 34 H 0.130 0.870 35 H 0.187 0.813 36 H 0.194 0.806 37 H 0.194 0.806 38 H 0.192 0.808 Dipole moment (debyes) X Y Z Total from point charges 11.176 7.024 1.712 13.311 hybrid contribution 0.825 -1.445 0.012 1.664 sum 12.001 5.578 1.724 13.346 Atomic orbital electron populations 1.21216 0.91401 1.00173 1.02338 1.22164 0.96635 0.92575 1.01126 0.88802 1.22991 1.01942 1.02509 0.91803 1.23684 0.96681 1.06195 0.95484 1.17035 0.85467 0.81313 0.79354 1.90673 1.78735 1.40666 1.49445 1.90661 1.16886 1.79955 1.70838 1.19760 0.83014 0.80772 0.79191 1.90545 1.83423 1.26953 1.42128 1.47732 1.12612 1.28575 1.44787 1.21941 1.05585 0.86933 0.91924 1.20437 0.88736 1.01073 0.86590 1.20691 0.96562 0.88748 0.98542 1.21891 0.93748 1.02530 0.91160 1.21439 0.97604 0.88856 0.99885 1.21784 0.97737 0.92897 1.00325 1.26888 0.99279 0.42687 0.95036 1.99999 1.96344 1.99029 1.19964 1.99918 1.98712 1.93315 1.26130 1.99922 1.99349 1.96788 1.18235 1.99921 1.76789 1.97587 1.41055 1.99917 1.85652 1.90448 1.41763 1.21623 1.01261 0.92178 0.96457 0.91474 0.95009 0.91444 0.88377 0.89646 0.92987 0.91934 0.88343 0.88426 0.87000 0.81320 0.80568 0.80556 0.80810 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 544. 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 C -0.09 -1.92 8.43 37.16 0.31 -1.61 16 2 C -0.11 -2.13 6.03 -90.62 -0.55 -2.67 16 3 H 0.09 1.73 8.14 -51.93 -0.42 1.31 16 4 C -0.16 -2.85 8.39 -26.69 -0.22 -3.07 16 5 C -0.22 -4.85 1.32 -156.77 -0.21 -5.06 16 6 C 0.54 15.57 7.25 36.01 0.26 15.84 16 7 O -0.68 -21.25 16.34 -20.23 -0.33 -21.58 16 8 O -0.67 -21.13 14.00 -20.22 -0.28 -21.41 16 9 C 0.58 11.70 6.53 -10.98 -0.07 11.62 16 10 O -0.55 -11.53 16.28 5.56 0.09 -11.44 16 11 N -0.61 -9.59 2.86 -182.96 -0.52 -10.11 16 12 C 0.08 1.18 9.43 59.85 0.56 1.74 16 13 C 0.16 1.73 5.54 -5.20 -0.03 1.70 16 14 C -0.04 -0.50 5.46 -104.62 -0.57 -1.07 16 15 C -0.08 -0.79 9.70 -39.58 -0.38 -1.18 16 16 C -0.06 -0.53 10.05 -39.59 -0.40 -0.92 16 17 C -0.11 -1.18 8.62 -39.58 -0.34 -1.52 16 18 C 0.37 5.04 4.82 -39.58 -0.19 4.85 16 19 F -0.15 -3.36 16.66 2.25 0.04 -3.32 16 20 F -0.18 -3.29 15.31 2.25 0.03 -3.26 16 21 F -0.14 -2.89 15.31 2.25 0.03 -2.85 16 22 F -0.16 -3.04 15.32 2.25 0.03 -3.01 16 23 F -0.18 -3.26 15.31 2.25 0.03 -3.22 16 24 C -0.10 -1.18 8.28 -39.58 -0.33 -1.51 16 25 H 0.07 1.53 7.33 -51.93 -0.38 1.15 16 26 H 0.03 0.52 8.14 -51.93 -0.42 0.10 16 27 H 0.07 1.48 6.93 -51.93 -0.36 1.12 16 28 H 0.10 1.83 8.05 -51.93 -0.42 1.42 16 29 H 0.09 1.30 7.97 -51.93 -0.41 0.88 16 30 H 0.05 0.63 7.94 -51.92 -0.41 0.22 16 31 H 0.06 0.78 8.03 -51.93 -0.42 0.37 16 32 H 0.10 1.92 5.25 -51.93 -0.27 1.65 16 33 H 0.10 0.74 8.02 -51.93 -0.42 0.33 16 34 H 0.11 1.16 7.31 -51.93 -0.38 0.78 16 35 H 0.17 1.74 7.78 -52.49 -0.41 1.34 16 36 H 0.18 0.88 8.06 -52.49 -0.42 0.46 16 37 H 0.18 1.65 7.40 -52.49 -0.39 1.26 16 38 H 0.17 1.94 7.40 -52.49 -0.39 1.55 16 LS Contribution 340.99 15.07 5.14 5.14 Total: -1.00 -40.17 340.99 -3.81 -43.98 By element: Atomic # 1 Polarization: 19.86 SS G_CDS: -5.92 Total: 13.94 kcal Atomic # 6 Polarization: 19.30 SS G_CDS: -2.15 Total: 17.14 kcal Atomic # 7 Polarization: -9.59 SS G_CDS: -0.52 Total: -10.11 kcal Atomic # 8 Polarization: -53.90 SS G_CDS: -0.52 Total: -54.42 kcal Atomic # 9 Polarization: -15.84 SS G_CDS: 0.18 Total: -15.66 kcal Total LS contribution 5.14 Total: 5.14 kcal Total: -40.17 -3.81 -43.98 kcal The number of atoms in the molecule is 38 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. REAL300009700705.mol2 39 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 310.768 kcal (2) G-P(sol) polarization free energy of solvation -40.170 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 270.598 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.808 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.978 kcal (6) G-S(sol) free energy of system = (1) + (5) 266.789 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.88 seconds