Wall clock time and date at job start Tue Jan 14 2020 12:17:56 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 1.22294 * 1 3 3 O 1.22285 * 120.00200 * 2 1 4 4 C 1.47543 * 119.99683 * 179.72523 * 2 1 3 5 5 C 1.39699 * 120.15647 * 0.27337 * 4 2 1 6 6 C 1.37945 * 119.83700 * 179.97438 * 5 4 2 7 7 C 1.38361 * 120.15802 * 0.02562 * 6 5 4 8 8 C 1.38410 * 120.32110 * 359.97438 * 7 6 5 9 9 C 1.37895 * 120.15826 * 359.74800 * 8 7 6 10 10 C 1.50704 * 120.08161 * 180.02562 * 9 8 7 11 11 N 1.46502 * 109.46940 * 259.99782 * 10 9 8 12 12 C 1.34774 * 119.99955 * 179.97438 * 11 10 9 13 13 O 1.21596 * 119.99722 * 359.97438 * 12 11 10 14 14 N 1.34774 * 120.00283 * 179.97438 * 12 11 10 15 15 C 1.39940 * 120.00003 * 175.37079 * 14 12 11 16 16 C 1.38868 * 120.07113 * 215.35633 * 15 14 12 17 17 C 1.38112 * 119.93335 * 179.97438 * 16 15 14 18 18 C 1.38283 * 120.06916 * 0.02562 * 17 16 15 19 Xx 1.80997 * 119.92903 * 180.02562 * 18 17 16 20 19 F 9.67585 * 130.70345 * 122.15061 * 11 1 2 21 20 F 1.61004 * 90.00110 * 134.99845 * 19 18 17 22 21 F 1.60995 * 90.00109 * 314.99513 * 19 18 17 23 22 F 1.60999 * 89.99840 * 224.99397 * 19 18 17 24 23 F 1.61003 * 90.00281 * 44.99866 * 19 18 17 25 24 C 1.38281 * 120.13783 * 359.96856 * 18 17 16 26 25 C 1.38113 * 120.07171 * 359.80314 * 25 18 17 27 26 H 1.08004 * 120.08435 * 359.96500 * 5 4 2 28 27 H 1.07992 * 119.92140 * 180.02562 * 6 5 4 29 28 H 1.07996 * 119.84294 * 179.97438 * 7 6 5 30 29 H 1.08002 * 119.91795 * 179.97438 * 8 7 6 31 30 H 1.09002 * 109.47040 * 19.99578 * 10 9 8 32 31 H 1.09000 * 109.47091 * 139.99497 * 10 9 8 33 32 H 0.96995 * 119.99928 * 359.97438 * 11 10 9 34 33 H 0.97000 * 119.99785 * 355.37378 * 14 12 11 35 34 H 1.08001 * 120.03177 * 359.95736 * 16 15 14 36 35 H 1.08002 * 119.96692 * 179.97438 * 17 16 15 37 36 H 1.08000 * 119.96335 * 180.02562 * 25 18 17 38 37 H 1.07998 * 120.03499 * 180.02562 * 26 25 18 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 1.2229 0.0000 0.0000 3 8 1.8344 1.0590 0.0000 4 6 1.9606 -1.2778 0.0061 5 6 1.2653 -2.4895 0.0062 6 6 1.9617 -3.6803 0.0114 7 6 3.3452 -3.6764 0.0171 8 6 4.0407 -2.4797 0.0171 9 6 3.3579 -1.2817 0.0061 10 6 4.1169 0.0203 0.0056 11 7 4.1453 0.5695 1.3634 12 6 4.7743 1.7367 1.6052 13 8 5.3185 2.3336 0.6963 14 7 4.8000 2.2423 2.8542 15 6 5.5340 3.4027 3.1244 16 6 6.1827 3.5476 4.3437 17 6 6.9068 4.6938 4.6071 18 6 6.9859 5.6968 3.6584 19 9 8.7785 8.5338 4.3174 20 9 8.5980 7.1188 2.5416 21 9 7.2749 7.2753 5.4730 22 9 6.7367 8.0943 3.4178 23 9 9.1363 6.2997 4.5968 24 6 6.3411 5.5555 2.4433 25 6 5.6193 4.4097 2.1719 26 1 0.1853 -2.4940 0.0023 27 1 1.4256 -4.6178 0.0110 28 1 3.8852 -4.6117 0.0216 29 1 5.1207 -2.4843 0.0220 30 1 5.1368 -0.1539 -0.3373 31 1 3.6248 0.7274 -0.6622 32 1 3.7114 0.0931 2.0884 33 1 4.3097 1.8018 3.5659 34 1 6.1208 2.7649 5.0853 35 1 7.4112 4.8073 5.5553 36 1 6.4051 6.3404 1.7042 37 1 5.1164 4.2997 1.2226 RHF calculation, no. of doubly occupied orbitals= 68 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 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 REAL300013477288.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 12:17:56 Heat of formation + Delta-G solvation = 283.624344 kcal Electronic energy + Delta-G solvation = -33758.744558 eV Core-core repulsion = 27897.571722 eV Total energy + Delta-G solvation = -5861.172836 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 363.091 amu Computer time = 15.40 seconds Orbital eigenvalues (eV) -43.26602 -43.20752 -42.57948 -42.38288 -42.35369 -41.14726 -39.51825 -38.81835 -36.59888 -35.29945 -34.65718 -32.53381 -32.11636 -31.10927 -30.23746 -29.56727 -25.78354 -23.91434 -22.99703 -22.66127 -21.11085 -20.87453 -18.82856 -18.65289 -18.19331 -16.20257 -16.06655 -15.77219 -15.54925 -15.18703 -14.93166 -14.70784 -14.59986 -14.41038 -14.17594 -14.02899 -13.89612 -13.64355 -13.47993 -13.32088 -13.23798 -13.13351 -13.00209 -12.83941 -12.75491 -12.47036 -12.43695 -12.35005 -12.21498 -12.06468 -12.02207 -11.89364 -11.81998 -11.21561 -11.12916 -11.02160 -10.76692 -10.51738 -10.30955 -9.97975 -9.80634 -9.06451 -8.65095 -8.45876 -8.22249 -7.79281 -7.70041 -7.36769 -3.94522 -3.59239 -2.15052 0.10827 0.30158 1.58375 1.77565 2.40643 2.60402 3.24056 3.58645 3.82518 3.94599 4.14423 4.15800 4.38148 4.77367 4.87192 5.13900 5.14988 5.22535 5.25703 5.41089 5.44677 5.59977 5.66138 5.79980 5.82395 5.94284 6.10687 6.15451 6.41519 6.54201 6.56267 6.73006 6.79898 6.84749 7.00517 7.24443 7.48362 7.92179 8.50490 10.24002 10.63691 Molecular weight = 363.09amu Principal moments of inertia in cm(-1) A = 0.022747 B = 0.002017 C = 0.001961 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1230.632407 B =13879.248312 C =14273.859765 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 0.516 3.484 3 O -0.668 6.668 4 C -0.120 4.120 5 C -0.090 4.090 6 C -0.130 4.130 7 C -0.132 4.132 8 C -0.120 4.120 9 C -0.087 4.087 10 C 0.183 3.817 11 N -0.693 5.693 12 C 0.708 3.292 13 O -0.574 6.574 14 N -0.683 5.683 15 C 0.208 3.792 16 C -0.110 4.110 17 C -0.086 4.086 18 C 0.343 3.657 19 F -0.027 7.027 20 F -0.229 7.229 21 F -0.231 7.231 22 F -0.123 7.123 23 F -0.194 7.194 24 C -0.084 4.084 25 C -0.074 4.074 26 H 0.127 0.873 27 H 0.115 0.885 28 H 0.114 0.886 29 H 0.116 0.884 30 H 0.054 0.946 31 H 0.117 0.883 32 H 0.395 0.605 33 H 0.416 0.584 34 H 0.174 0.826 35 H 0.179 0.821 36 H 0.178 0.822 37 H 0.195 0.805 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.070 -2.246 9.147 13.788 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 -0.600 6.600 2 C 0.352 3.648 3 O -0.584 6.584 4 C -0.122 4.122 5 C -0.108 4.108 6 C -0.148 4.148 7 C -0.150 4.150 8 C -0.139 4.139 9 C -0.088 4.088 10 C 0.060 3.940 11 N -0.343 5.343 12 C 0.408 3.592 13 O -0.451 6.451 14 N -0.330 5.330 15 C 0.109 3.891 16 C -0.131 4.131 17 C -0.104 4.104 18 C 0.335 3.665 19 F -0.027 7.027 20 F -0.226 7.226 21 F -0.228 7.228 22 F -0.122 7.122 23 F -0.193 7.193 24 C -0.103 4.103 25 C -0.094 4.094 26 H 0.145 0.855 27 H 0.133 0.867 28 H 0.132 0.868 29 H 0.134 0.866 30 H 0.073 0.927 31 H 0.134 0.866 32 H 0.228 0.772 33 H 0.253 0.747 34 H 0.191 0.809 35 H 0.196 0.804 36 H 0.195 0.805 37 H 0.212 0.788 Dipole moment (debyes) X Y Z Total from point charges 10.283 -1.514 8.207 13.243 hybrid contribution 0.329 0.115 0.972 1.032 sum 10.611 -1.400 9.179 14.100 Atomic orbital electron populations 1.90750 1.17430 1.90187 1.61678 1.16715 0.86009 0.84755 0.77369 1.90692 1.72959 1.33298 1.61462 1.22872 0.93819 1.00104 0.95455 1.21509 1.00700 0.91465 0.97112 1.21137 0.94320 0.97872 1.01504 1.21054 0.94347 0.97390 1.02247 1.20981 0.99172 0.92157 1.01569 1.20090 0.93656 0.94008 1.01004 1.20285 0.97494 0.92835 0.83351 1.44796 1.56131 1.21378 1.11993 1.15763 0.80154 0.81655 0.81593 1.90899 1.51123 1.60564 1.42522 1.42751 1.51864 1.26284 1.12144 1.17873 0.91187 0.86501 0.93582 1.20971 0.97502 0.95892 0.98753 1.21369 0.99529 0.87691 1.01797 1.26725 0.87082 0.57663 0.95016 1.99965 1.99903 1.03338 1.99461 1.99925 1.60122 1.83353 1.79240 1.99925 1.96101 1.89716 1.37044 1.99954 1.86633 1.97558 1.28053 1.99915 1.97336 1.22763 1.99251 1.21723 0.94716 0.99403 0.94434 1.21743 0.98515 0.86623 1.02507 0.85477 0.86674 0.86755 0.86587 0.92746 0.86571 0.77157 0.74661 0.80870 0.80396 0.80476 0.78849 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 249. 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 -0.68 -22.18 17.24 -20.54 -0.35 -22.53 16 2 C 0.52 14.81 7.98 34.52 0.28 15.08 16 3 O -0.67 -19.70 13.63 -20.53 -0.28 -19.97 16 4 C -0.12 -2.70 5.87 -105.00 -0.62 -3.31 16 5 C -0.09 -1.78 9.60 -39.14 -0.38 -2.16 16 6 C -0.13 -2.03 10.03 -39.64 -0.40 -2.43 16 7 C -0.13 -1.88 10.04 -39.47 -0.40 -2.27 16 8 C -0.12 -1.82 9.66 -39.64 -0.38 -2.20 16 9 C -0.09 -1.61 5.29 -104.19 -0.55 -2.17 16 10 C 0.18 3.34 4.82 -5.19 -0.02 3.31 16 11 N -0.69 -10.91 4.81 -66.41 -0.32 -11.23 16 12 C 0.71 10.46 8.41 -86.92 -0.73 9.73 16 13 O -0.57 -10.12 13.78 5.28 0.07 -10.04 16 14 N -0.68 -6.65 5.34 -14.22 -0.08 -6.73 16 15 C 0.21 1.81 6.30 -83.69 -0.53 1.28 16 16 C -0.11 -0.63 9.97 -39.39 -0.39 -1.02 16 17 C -0.09 -0.65 8.61 -39.61 -0.34 -0.99 16 18 C 0.34 3.70 4.82 -39.55 -0.19 3.51 16 19 F -0.03 -0.48 16.66 2.25 0.04 -0.44 16 20 F -0.23 -3.85 15.31 2.25 0.03 -3.82 16 21 F -0.23 -3.65 15.30 2.25 0.03 -3.62 16 22 F -0.12 -1.92 15.30 2.25 0.03 -1.88 16 23 F -0.19 -3.13 15.32 2.25 0.03 -3.10 16 24 C -0.08 -0.82 8.61 -39.61 -0.34 -1.16 16 25 C -0.07 -0.74 8.69 -39.39 -0.34 -1.08 16 26 H 0.13 2.62 7.65 -52.48 -0.40 2.22 16 27 H 0.12 1.45 8.06 -52.49 -0.42 1.03 16 28 H 0.11 1.25 8.06 -52.49 -0.42 0.83 16 29 H 0.12 1.44 8.03 -52.49 -0.42 1.02 16 30 H 0.05 0.88 8.00 -51.93 -0.42 0.47 16 31 H 0.12 2.65 5.94 -51.93 -0.31 2.34 16 32 H 0.40 5.53 8.48 -40.82 -0.35 5.18 16 33 H 0.42 2.73 8.84 -40.82 -0.36 2.37 16 34 H 0.17 0.36 8.06 -52.49 -0.42 -0.07 16 35 H 0.18 1.15 7.39 -52.49 -0.39 0.77 16 36 H 0.18 1.61 7.39 -52.49 -0.39 1.23 16 37 H 0.19 2.31 6.23 -52.49 -0.33 1.99 16 LS Contribution 343.51 15.07 5.18 5.18 Total: -1.00 -39.13 343.51 -5.57 -44.70 By element: Atomic # 1 Polarization: 23.99 SS G_CDS: -4.63 Total: 19.37 kcal Atomic # 6 Polarization: 19.46 SS G_CDS: -5.34 Total: 14.12 kcal Atomic # 7 Polarization: -17.56 SS G_CDS: -0.40 Total: -17.95 kcal Atomic # 8 Polarization: -51.99 SS G_CDS: -0.56 Total: -52.55 kcal Atomic # 9 Polarization: -13.03 SS G_CDS: 0.18 Total: -12.86 kcal Total LS contribution 5.18 Total: 5.18 kcal Total: -39.13 -5.57 -44.70 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. REAL300013477288.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 328.320 kcal (2) G-P(sol) polarization free energy of solvation -39.130 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 289.190 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.566 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.696 kcal (6) G-S(sol) free energy of system = (1) + (5) 283.624 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.40 seconds