Wall clock time and date at job start Wed Jan 15 2020 11:50:09 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 1.21289 * 1 3 3 C 1.50696 * 120.00022 * 2 1 4 Xx 1.80991 * 109.47243 * 359.97438 * 3 2 1 5 4 F 4.17173 * 69.38525 * 359.97438 * 2 1 3 6 5 F 1.61000 * 89.99958 * 135.00525 * 4 3 2 7 6 F 1.60995 * 90.00316 * 315.00367 * 4 3 2 8 7 F 1.60998 * 90.00044 * 225.00272 * 4 3 2 9 8 F 1.60994 * 90.00230 * 45.00436 * 4 3 2 10 9 N 1.34775 * 119.99436 * 179.71705 * 2 1 3 11 10 C 1.46967 * 120.59158 * 180.28480 * 10 2 1 12 11 C 1.53370 * 108.63756 * 124.75168 * 11 10 2 13 12 N 1.46968 * 108.63568 * 49.42077 * 12 11 10 14 13 C 1.34773 * 120.59016 * 124.79709 * 13 12 11 15 14 O 1.21597 * 119.99975 * 174.79114 * 14 13 12 16 15 C 1.47508 * 120.00279 * 354.78698 * 14 13 12 17 16 N 1.31172 * 122.58351 * 6.51527 * 16 14 13 18 17 S 1.56190 * 108.94235 * 179.97438 * 17 16 14 19 18 N 1.69338 * 97.39670 * 359.97438 * 18 17 16 20 19 C 1.30928 * 106.29853 * 359.75385 * 19 18 17 21 20 O 1.35798 * 123.73568 * 179.97438 * 20 19 18 22 21 C 1.46957 * 118.81255 * 304.77861 * 13 12 11 23 22 C 1.46961 * 120.59859 * 0.02562 * 10 2 1 24 23 H 1.09001 * 109.47296 * 119.99642 * 3 2 1 25 24 H 1.09007 * 109.46707 * 239.99113 * 3 2 1 26 25 H 1.09000 * 109.61046 * 244.49649 * 11 10 2 27 26 H 1.09002 * 109.60825 * 5.00490 * 11 10 2 28 27 H 1.08995 * 109.61364 * 169.17014 * 12 11 10 29 28 H 1.09004 * 109.61040 * 289.67966 * 12 11 10 30 29 H 1.09006 * 109.61307 * 174.96911 * 22 13 12 31 30 H 1.09000 * 109.61049 * 295.47746 * 22 13 12 32 31 H 1.09000 * 109.66925 * 355.13531 * 23 10 2 33 32 H 1.09009 * 109.31510 * 115.49683 * 23 10 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 9 -0.2559 3.9046 -0.0017 5 9 1.6552 3.4209 1.1377 6 9 -0.0747 1.9408 -1.1393 7 9 1.6560 3.4203 -1.1391 8 9 -0.0754 1.9414 1.1376 9 7 1.8867 -1.1672 0.0058 10 6 3.3562 -1.1825 0.0121 11 6 3.8326 -2.0131 1.2103 12 7 3.1109 -3.2933 1.2109 13 6 3.7847 -4.4605 1.2176 14 8 3.1801 -5.5111 1.3136 15 6 5.2558 -4.4635 1.1083 16 7 5.9678 -3.3621 1.1276 17 16 7.4790 -3.7328 0.9918 18 7 7.2838 -5.4123 0.8974 19 6 5.9970 -5.6380 0.9833 20 8 5.4447 -6.8780 0.9451 21 6 1.6414 -3.2780 1.2045 22 6 1.1651 -2.4475 0.0115 23 1 2.5930 1.3629 0.8900 24 1 2.5932 1.3627 -0.8900 25 1 3.7214 -1.6307 -0.9119 26 1 3.7323 -0.1633 0.1008 27 1 4.9036 -2.1968 1.1254 28 1 3.6234 -1.4748 2.1348 29 1 1.2653 -4.2973 1.1158 30 1 1.2762 -2.8299 2.1286 31 1 0.0939 -2.2645 0.0973 32 1 1.3741 -2.9834 -0.9144 RHF calculation, no. of doubly occupied orbitals= 63 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300031612738.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:50:09 Heat of formation + Delta-G solvation = 312.922229 kcal Electronic energy + Delta-G solvation = -31769.729358 eV Core-core repulsion = 26097.268201 eV Total energy + Delta-G solvation = -5672.461157 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 19.76 seconds Orbital eigenvalues (eV) -43.55087 -43.42640 -42.73843 -42.54157 -42.21087 -41.12348 -39.86299 -38.06789 -37.06480 -34.52104 -33.02302 -32.10704 -30.33626 -30.09608 -28.04220 -25.53802 -24.23033 -22.83672 -20.95187 -19.60649 -18.82987 -18.31037 -17.78549 -16.94273 -16.79131 -16.24047 -15.59061 -15.49290 -14.98786 -14.74203 -14.33227 -14.27892 -14.16483 -13.84490 -13.78228 -13.71464 -13.19504 -13.12141 -12.99191 -12.95204 -12.89762 -12.78738 -12.56756 -12.38441 -12.28431 -12.08301 -11.99789 -11.92670 -11.67092 -11.35806 -11.22610 -10.92831 -10.68962 -10.63594 -10.27427 -9.95562 -9.80462 -9.27376 -9.09382 -8.69900 -8.51509 -7.64991 -6.58026 -3.97642 -3.73876 -2.32515 1.20403 1.41074 1.68932 2.34644 2.85110 3.05731 3.24334 3.29696 3.32067 3.42566 4.09160 4.36658 4.41713 4.61662 4.81842 4.90905 4.97371 5.21654 5.26498 5.54535 5.64428 5.70601 5.80717 6.17140 6.28502 6.36235 6.74221 6.96238 7.47383 8.24717 8.60860 9.22484 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.020614 B = 0.003044 C = 0.002773 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1357.996397 B = 9195.187953 C =10094.902985 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.460 6.460 2 C 0.467 3.533 3 C 0.362 3.638 4 F -0.006 7.006 5 F -0.202 7.202 6 F -0.076 7.076 7 F -0.289 7.289 8 F -0.199 7.199 9 N -0.590 5.590 10 C 0.080 3.920 11 C 0.043 3.957 12 N -0.614 5.614 13 C 0.607 3.393 14 O -0.494 6.494 15 C -0.044 4.044 16 N -0.500 5.500 17 S 0.392 5.608 18 N -0.587 5.587 19 C 0.384 3.616 20 O -0.653 6.653 21 C 0.100 3.900 22 C 0.103 3.897 23 H 0.176 0.824 24 H 0.183 0.817 25 H 0.098 0.902 26 H 0.084 0.916 27 H 0.186 0.814 28 H 0.066 0.934 29 H 0.112 0.888 30 H 0.073 0.927 31 H 0.112 0.888 32 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.681 15.735 -2.420 16.340 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 -0.333 6.333 2 C 0.250 3.750 3 C 0.314 3.686 4 F -0.006 7.006 5 F -0.201 7.201 6 F -0.076 7.076 7 F -0.287 7.287 8 F -0.195 7.195 9 N -0.326 5.326 10 C -0.043 4.043 11 C -0.084 4.084 12 N -0.351 5.351 13 C 0.391 3.609 14 O -0.364 6.364 15 C -0.235 4.235 16 N -0.346 5.346 17 S 0.436 5.564 18 N -0.463 5.463 19 C 0.167 3.833 20 O -0.560 6.560 21 C -0.024 4.024 22 C -0.019 4.019 23 H 0.194 0.806 24 H 0.201 0.799 25 H 0.116 0.884 26 H 0.102 0.898 27 H 0.200 0.800 28 H 0.084 0.916 29 H 0.130 0.870 30 H 0.091 0.909 31 H 0.130 0.870 32 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges -3.199 15.528 -2.430 16.039 hybrid contribution -1.816 0.160 0.106 1.826 sum -5.015 15.688 -2.324 16.633 Atomic orbital electron populations 1.91017 1.12121 1.84548 1.45595 1.20233 0.89720 0.84598 0.80404 1.31226 0.68396 0.58943 1.10038 1.99967 1.25990 1.86988 1.87610 1.99916 1.45566 1.88516 1.86103 1.99947 1.80985 1.72740 1.53886 1.99927 1.58388 1.72213 1.98130 1.99916 1.95946 1.99512 1.24171 1.48208 1.07939 1.04221 1.72187 1.22685 0.77309 1.01213 1.03074 1.23720 1.05535 0.83649 0.95516 1.47814 1.05440 1.05922 1.75890 1.17169 0.84831 0.82726 0.76196 1.90832 1.67924 1.30551 1.47135 1.22870 0.95805 0.90368 1.14506 1.71449 1.10778 1.31667 1.20732 1.81703 1.06730 1.06254 1.61730 1.77611 1.19881 1.03893 1.44895 1.20788 0.85268 0.92598 0.84645 1.93976 1.75306 1.17602 1.69151 1.21863 0.80841 1.02412 0.97269 1.22293 0.98415 0.80864 1.00291 0.80645 0.79942 0.88355 0.89801 0.79985 0.91552 0.86990 0.90921 0.87035 0.89379 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 510. 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 -0.46 -5.74 11.87 5.55 0.07 -5.67 16 2 C 0.47 3.74 7.02 -10.99 -0.08 3.66 16 3 C 0.36 1.91 3.81 36.00 0.14 2.05 16 4 F -0.01 -0.09 16.66 2.25 0.04 -0.05 16 5 F -0.20 -2.69 15.88 2.25 0.04 -2.66 16 6 F -0.08 -1.08 13.71 2.25 0.03 -1.05 16 7 F -0.29 -3.92 15.87 2.25 0.04 -3.89 16 8 F -0.20 -3.01 13.71 2.25 0.03 -2.98 16 9 N -0.59 -4.28 2.95 -172.73 -0.51 -4.79 16 10 C 0.08 0.47 6.51 -3.60 -0.02 0.44 16 11 C 0.04 0.43 6.45 -3.60 -0.02 0.41 16 12 N -0.61 -8.75 2.95 -173.97 -0.51 -9.26 16 13 C 0.61 12.57 7.67 -12.48 -0.10 12.47 16 14 O -0.49 -12.29 15.17 -12.82 -0.19 -12.49 16 15 C -0.04 -0.98 6.57 -83.92 -0.55 -1.53 16 16 N -0.50 -8.97 7.33 24.03 0.18 -8.79 16 17 S 0.39 7.19 24.20 -107.50 -2.60 4.59 16 18 N -0.59 -15.09 12.18 28.50 0.35 -14.74 16 19 C 0.38 10.79 8.18 -17.49 -0.14 10.65 16 20 O -0.65 -22.09 17.66 -37.21 -0.66 -22.75 16 21 C 0.10 1.14 6.57 -3.81 -0.03 1.11 16 22 C 0.10 0.91 6.56 -3.81 -0.02 0.89 16 23 H 0.18 0.18 7.21 -51.93 -0.37 -0.20 16 24 H 0.18 0.11 7.43 -51.93 -0.39 -0.27 16 25 H 0.10 0.61 8.14 -51.93 -0.42 0.18 16 26 H 0.08 0.08 5.91 -51.93 -0.31 -0.23 16 27 H 0.19 2.25 3.42 -97.34 -0.33 1.92 16 28 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 29 H 0.11 1.44 7.02 -51.93 -0.36 1.08 16 30 H 0.07 0.75 8.14 -51.93 -0.42 0.33 16 31 H 0.11 0.98 7.00 -51.93 -0.36 0.61 16 32 H 0.09 0.78 8.14 -51.92 -0.42 0.36 16 LS Contribution 300.06 15.07 4.52 4.52 Total: -1.00 -42.08 300.06 -3.84 -45.92 By element: Atomic # 1 Polarization: 7.75 SS G_CDS: -3.82 Total: 3.93 kcal Atomic # 6 Polarization: 30.97 SS G_CDS: -0.83 Total: 30.15 kcal Atomic # 7 Polarization: -37.08 SS G_CDS: -0.50 Total: -37.58 kcal Atomic # 8 Polarization: -40.12 SS G_CDS: -0.79 Total: -40.91 kcal Atomic # 9 Polarization: -10.79 SS G_CDS: 0.17 Total: -10.62 kcal Atomic # 16 Polarization: 7.19 SS G_CDS: -2.60 Total: 4.59 kcal Total LS contribution 4.52 Total: 4.52 kcal Total: -42.08 -3.84 -45.92 kcal The number of atoms in the molecule is 32 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. REAL300031612738.mol2 33 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 358.845 kcal (2) G-P(sol) polarization free energy of solvation -42.081 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 316.764 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.842 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.923 kcal (6) G-S(sol) free energy of system = (1) + (5) 312.922 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.77 seconds