Wall clock time and date at job start Tue Jan 14 2020 13:11:33 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 1.52999 * 1 3 3 C 1.50697 * 110.29143 * 2 1 4 4 O 1.21924 * 120.00283 * 0.70367 * 3 2 1 5 5 O 1.21922 * 119.99620 * 180.69827 * 3 2 1 6 6 C 1.54621 * 110.32443 * 122.24730 * 2 1 3 7 7 C 1.54938 * 102.84141 * 97.04106 * 6 2 1 8 8 N 1.48122 * 103.25467 * 37.37461 * 7 6 2 9 9 C 1.34775 * 127.03127 * 140.75338 * 8 7 6 10 10 O 1.21589 * 119.99847 * 179.97438 * 9 8 7 11 11 N 1.34774 * 120.00195 * 359.97438 * 9 8 7 12 12 C 1.39942 * 120.00060 * 175.36671 * 11 9 8 13 13 C 1.38847 * 120.07145 * 35.34436 * 12 11 9 14 14 C 1.38129 * 119.93054 * 179.97438 * 13 12 11 15 15 C 1.38254 * 120.07168 * 0.02562 * 14 13 12 16 16 C 1.38304 * 120.14119 * 0.02562 * 15 14 13 17 Xx 1.80997 * 119.96646 * 179.97438 * 16 15 14 18 17 F 9.04684 * 151.47752 * 249.64850 * 7 1 2 19 18 F 1.61005 * 89.99943 * 314.99734 * 17 16 15 20 19 F 1.60994 * 90.00350 * 134.99789 * 17 16 15 21 20 F 1.60997 * 90.00186 * 44.99569 * 17 16 15 22 21 F 1.61008 * 90.00073 * 224.99952 * 17 16 15 23 22 C 1.38091 * 120.06678 * 359.69651 * 16 15 14 24 23 C 1.47485 * 105.93328 * 320.70988 * 8 7 6 25 24 H 1.08993 * 109.47582 * 180.67873 * 1 2 3 26 25 H 1.08992 * 109.47104 * 300.68429 * 1 2 3 27 26 H 1.09010 * 109.46983 * 60.68091 * 1 2 3 28 27 H 1.09001 * 110.73473 * 215.37976 * 6 2 1 29 28 H 1.09000 * 110.73672 * 338.70054 * 6 2 1 30 29 H 1.08992 * 110.66343 * 155.81934 * 7 6 2 31 30 H 1.09002 * 110.66314 * 278.93967 * 7 6 2 32 31 H 0.97001 * 120.00111 * 355.36878 * 11 9 8 33 32 H 1.07997 * 120.03468 * 359.95496 * 13 12 11 34 33 H 1.08000 * 119.96554 * 180.02562 * 14 13 12 35 34 H 1.08002 * 119.93014 * 179.97438 * 15 14 13 36 35 H 1.08007 * 120.03599 * 180.02562 * 23 16 15 37 36 H 1.08993 * 109.91350 * 266.08594 * 24 8 7 38 37 H 1.08998 * 109.91177 * 144.80304 * 24 8 7 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 6 2.0526 1.4134 0.0000 4 8 1.2738 2.3514 0.0130 5 8 3.2543 1.6190 -0.0129 6 6 2.0670 -0.7737 1.2263 7 6 2.3603 -2.1796 0.6451 8 7 2.8803 -1.8851 -0.7102 9 6 3.8912 -2.5105 -1.3453 10 8 4.2142 -2.1620 -2.4646 11 7 4.5442 -3.5222 -0.7399 12 6 5.5279 -4.2351 -1.4344 13 6 6.3493 -3.5818 -2.3435 14 6 7.3197 -4.2882 -3.0271 15 6 7.4733 -5.6444 -2.8073 16 6 6.6562 -6.2984 -1.9032 17 9 7.0436 -9.6538 -1.3668 18 9 6.9662 -8.3158 -3.2079 19 9 6.7558 -7.8328 -0.0313 20 9 8.4572 -7.8781 -1.5437 21 9 5.2647 -8.2705 -1.6955 22 6 5.6880 -5.5968 -1.2124 23 6 2.0650 -0.7682 -1.2229 24 1 -0.3634 -1.0275 0.0122 25 1 -0.3633 0.5244 0.8837 26 1 -0.3633 0.5033 -0.8961 27 1 2.9805 -0.3135 1.6031 28 1 1.3105 -0.8296 2.0090 29 1 3.1131 -2.6935 1.2426 30 1 1.4458 -2.7699 0.5861 31 1 4.3322 -3.7563 0.1773 32 1 6.2293 -2.5225 -2.5162 33 1 7.9591 -3.7805 -3.7340 34 1 8.2326 -6.1946 -3.3433 35 1 5.0503 -6.1079 -0.5062 36 1 1.2331 -1.1553 -1.8111 37 1 2.6809 -0.1092 -1.8348 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 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 REAL300013493692.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:11:33 Heat of formation + Delta-G solvation = 256.645154 kcal Electronic energy + Delta-G solvation = -32266.792215 eV Core-core repulsion = 26633.590276 eV Total energy + Delta-G solvation = -5633.201939 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 341.106 amu Computer time = 34.37 seconds Orbital eigenvalues (eV) -43.11451 -42.95999 -42.90952 -42.80366 -42.48718 -41.39286 -39.85267 -38.40790 -36.24983 -35.37865 -32.60317 -32.27689 -31.90131 -30.26862 -29.25079 -26.13569 -24.10689 -23.64284 -22.84048 -21.06148 -20.27203 -18.81773 -17.87990 -17.28611 -16.77014 -16.41015 -15.81590 -15.56270 -14.97550 -14.62368 -14.38176 -14.27278 -14.03689 -13.80920 -13.61070 -13.49496 -13.36965 -13.21853 -13.01835 -12.94627 -12.87969 -12.84270 -12.81612 -12.65193 -12.58866 -12.47189 -12.36522 -12.32931 -12.08001 -11.61028 -11.46523 -11.24667 -11.18733 -11.15155 -10.70740 -10.40552 -10.30636 -10.14856 -10.11274 -10.08371 -9.21985 -8.60075 -7.74123 -7.63319 -7.16232 -4.03459 -3.53367 -2.50191 -0.01652 0.06427 2.01354 2.42896 2.95694 3.39313 3.49813 3.77554 3.91866 4.21464 4.25200 4.65335 4.72918 4.83113 5.00504 5.21228 5.24837 5.28993 5.39029 5.52510 5.54492 5.74679 5.78162 5.94318 5.99745 6.12324 6.17022 6.20598 6.33231 6.50376 6.61132 6.83433 6.90716 6.98956 7.65154 8.18299 10.41826 10.80929 Molecular weight = 341.11amu Principal moments of inertia in cm(-1) A = 0.023969 B = 0.002649 C = 0.002528 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1167.915334 B =10567.925687 C =11075.474593 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.110 4.110 2 C -0.148 4.148 3 C 0.505 3.495 4 O -0.689 6.689 5 O -0.690 6.690 6 C -0.109 4.109 7 C 0.097 3.903 8 N -0.615 5.615 9 C 0.726 3.274 10 O -0.567 6.567 11 N -0.679 5.679 12 C 0.240 3.760 13 C -0.103 4.103 14 C -0.039 4.039 15 C -0.130 4.130 16 C 0.388 3.612 17 F -0.145 7.145 18 F -0.161 7.161 19 F -0.173 7.173 20 F -0.168 7.168 21 F -0.163 7.163 22 C -0.158 4.158 23 C 0.150 3.850 24 H 0.035 0.965 25 H 0.058 0.942 26 H 0.055 0.945 27 H 0.081 0.919 28 H 0.076 0.924 29 H 0.070 0.930 30 H 0.076 0.924 31 H 0.416 0.584 32 H 0.185 0.815 33 H 0.184 0.816 34 H 0.178 0.822 35 H 0.181 0.819 36 H 0.062 0.938 37 H 0.083 0.917 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.879 -14.906 -2.540 16.612 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 -0.168 4.168 2 C -0.151 4.151 3 C 0.339 3.661 4 O -0.604 6.604 5 O -0.605 6.605 6 C -0.148 4.148 7 C -0.025 4.025 8 N -0.349 5.349 9 C 0.429 3.571 10 O -0.443 6.443 11 N -0.327 5.327 12 C 0.141 3.859 13 C -0.123 4.123 14 C -0.057 4.057 15 C -0.149 4.149 16 C 0.381 3.619 17 F -0.145 7.145 18 F -0.160 7.160 19 F -0.171 7.171 20 F -0.166 7.166 21 F -0.161 7.161 22 C -0.179 4.179 23 C 0.028 3.972 24 H 0.054 0.946 25 H 0.077 0.923 26 H 0.074 0.926 27 H 0.100 0.900 28 H 0.095 0.905 29 H 0.088 0.912 30 H 0.094 0.906 31 H 0.254 0.746 32 H 0.202 0.798 33 H 0.201 0.799 34 H 0.195 0.805 35 H 0.198 0.802 36 H 0.080 0.920 37 H 0.101 0.899 Dipole moment (debyes) X Y Z Total from point charges 7.168 -14.154 -3.368 16.219 hybrid contribution -0.220 -2.072 0.931 2.282 sum 6.947 -16.226 -2.437 17.818 Atomic orbital electron populations 1.21499 0.93757 0.98736 1.02773 1.22956 0.96368 1.02653 0.93140 1.17887 0.86243 0.85325 0.76605 1.90645 1.62826 1.44972 1.61980 1.90648 1.20513 1.87118 1.62261 1.22602 1.02265 0.92660 0.97249 1.22657 0.98470 0.98904 0.82494 1.47959 1.32803 1.35916 1.18251 1.15148 0.79080 0.79031 0.83831 1.90928 1.68070 1.66978 1.18354 1.42768 1.38774 1.34368 1.16790 1.16899 0.89693 0.84487 0.94815 1.22175 0.91385 1.04189 0.94531 1.21333 0.98103 0.87202 0.99094 1.21802 1.01528 0.92076 0.99472 1.26284 0.99306 0.36580 0.99714 1.99999 1.55944 1.98401 1.60150 1.99921 1.80271 1.95579 1.40219 1.99921 1.75750 1.94597 1.46875 1.99918 1.41028 1.92394 1.83255 1.99921 1.33179 1.96956 1.86075 1.21226 1.00531 0.90015 1.06101 1.22000 0.92847 0.85641 0.96673 0.94596 0.92320 0.92594 0.90043 0.90496 0.91206 0.90587 0.74572 0.79821 0.79853 0.80523 0.80210 0.92010 0.89855 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 698. 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 -0.11 -2.05 7.51 37.16 0.28 -1.77 16 2 C -0.15 -3.14 0.88 -154.29 -0.14 -3.27 16 3 C 0.51 14.98 6.59 36.00 0.24 15.22 16 4 O -0.69 -22.79 16.97 -20.23 -0.34 -23.13 16 5 O -0.69 -22.65 17.29 -20.23 -0.35 -23.00 16 6 C -0.11 -1.85 6.14 -24.86 -0.15 -2.01 16 7 C 0.10 1.20 6.97 -2.13 -0.01 1.19 16 8 N -0.61 -9.55 3.29 -175.48 -0.58 -10.13 16 9 C 0.73 10.45 8.38 -86.92 -0.73 9.72 16 10 O -0.57 -9.63 14.13 5.29 0.07 -9.55 16 11 N -0.68 -6.52 5.30 -14.22 -0.08 -6.59 16 12 C 0.24 2.01 6.29 -83.69 -0.53 1.48 16 13 C -0.10 -0.78 8.70 -39.40 -0.34 -1.12 16 14 C -0.04 -0.18 10.04 -39.62 -0.40 -0.58 16 15 C -0.13 -0.82 8.62 -39.55 -0.34 -1.17 16 16 C 0.39 3.67 4.82 -39.61 -0.19 3.48 16 17 F -0.15 -2.72 16.66 2.25 0.04 -2.68 16 18 F -0.16 -2.44 15.31 2.25 0.03 -2.40 16 19 F -0.17 -2.66 15.30 2.25 0.03 -2.62 16 20 F -0.17 -2.50 15.31 2.25 0.03 -2.47 16 21 F -0.16 -2.55 15.32 2.25 0.03 -2.52 16 22 C -0.16 -1.27 8.54 -39.39 -0.34 -1.61 16 23 C 0.15 2.89 6.20 -2.98 -0.02 2.87 16 24 H 0.04 0.52 8.14 -51.93 -0.42 0.10 16 25 H 0.06 1.13 8.10 -51.93 -0.42 0.71 16 26 H 0.05 1.09 8.14 -51.92 -0.42 0.67 16 27 H 0.08 1.59 7.58 -51.93 -0.39 1.20 16 28 H 0.08 1.13 7.85 -51.93 -0.41 0.72 16 29 H 0.07 0.62 6.78 -51.93 -0.35 0.27 16 30 H 0.08 0.78 8.14 -51.93 -0.42 0.36 16 31 H 0.42 2.87 7.14 -40.82 -0.29 2.58 16 32 H 0.18 1.73 6.24 -52.49 -0.33 1.40 16 33 H 0.18 0.21 8.06 -52.49 -0.42 -0.22 16 34 H 0.18 0.91 7.39 -52.49 -0.39 0.53 16 35 H 0.18 1.31 7.40 -52.48 -0.39 0.92 16 36 H 0.06 1.05 7.68 -51.93 -0.40 0.65 16 37 H 0.08 1.90 7.46 -51.93 -0.39 1.52 16 LS Contribution 330.64 15.07 4.98 4.98 Total: -1.00 -42.06 330.64 -4.23 -46.29 By element: Atomic # 1 Polarization: 16.85 SS G_CDS: -5.45 Total: 11.40 kcal Atomic # 6 Polarization: 25.09 SS G_CDS: -2.67 Total: 22.42 kcal Atomic # 7 Polarization: -16.07 SS G_CDS: -0.65 Total: -16.72 kcal Atomic # 8 Polarization: -55.06 SS G_CDS: -0.62 Total: -55.68 kcal Atomic # 9 Polarization: -12.87 SS G_CDS: 0.18 Total: -12.69 kcal Total LS contribution 4.98 Total: 4.98 kcal Total: -42.06 -4.23 -46.29 kcal The number of atoms in the molecule is 37 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. REAL300013493692.mol2 38 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 302.934 kcal (2) G-P(sol) polarization free energy of solvation -42.060 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 260.874 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.229 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.289 kcal (6) G-S(sol) free energy of system = (1) + (5) 256.645 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 34.37 seconds