Wall clock time and date at job start Mon Jan 13 2020 19:05:09 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 C 2 2 C 1.53006 * 1 3 3 C 1.52999 * 109.46623 * 2 1 4 4 C 1.50700 * 109.47526 * 294.99769 * 3 2 1 5 5 O 1.21921 * 119.99547 * 0.02562 * 4 3 2 6 6 O 1.21921 * 120.00072 * 180.02562 * 4 3 2 7 7 C 1.52997 * 109.47127 * 119.99936 * 2 1 3 8 8 C 1.50698 * 109.46933 * 65.00194 * 7 2 1 9 9 O 1.21278 * 120.00153 * 0.02562 * 8 7 2 10 10 N 1.34777 * 119.99931 * 179.97438 * 8 7 2 11 11 C 1.46499 * 119.99946 * 0.02562 * 10 8 7 12 12 C 1.46500 * 120.00168 * 180.02562 * 10 8 7 13 13 C 1.50700 * 109.47252 * 90.00054 * 12 10 8 14 14 C 1.38211 * 120.00004 * 270.27461 * 13 12 10 15 15 C 1.38253 * 120.00203 * 179.97438 * 14 13 12 16 16 C 1.38218 * 119.99920 * 359.97438 * 15 14 13 17 17 C 1.38252 * 119.99863 * 359.97438 * 16 15 14 18 Xx 1.80997 * 119.99938 * 179.97438 * 17 16 15 19 18 F 9.09042 * 144.15438 * 254.64257 * 7 1 2 20 19 F 1.60999 * 90.00277 * 314.99906 * 18 17 16 21 20 F 1.61005 * 90.00177 * 134.99908 * 18 17 16 22 21 F 1.61002 * 90.00016 * 45.00210 * 18 17 16 23 22 F 1.60992 * 90.00101 * 224.99867 * 18 17 16 24 23 C 1.38213 * 120.00275 * 359.81482 * 17 16 15 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 28 27 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 29 28 H 1.09001 * 109.47317 * 55.00458 * 3 2 1 30 29 H 1.09007 * 109.46669 * 175.00116 * 3 2 1 31 30 H 1.09000 * 109.46875 * 184.99989 * 7 2 1 32 31 H 1.08998 * 109.47192 * 305.00392 * 7 2 1 33 32 H 1.08994 * 109.47176 * 90.00024 * 11 10 8 34 33 H 1.09004 * 109.47112 * 210.00094 * 11 10 8 35 34 H 1.08996 * 109.47260 * 329.99448 * 11 10 8 36 35 H 1.09001 * 109.47381 * 210.00134 * 12 10 8 37 36 H 1.09009 * 109.47139 * 330.00088 * 12 10 8 38 37 H 1.08006 * 120.00090 * 359.97438 * 14 13 12 39 38 H 1.08008 * 120.00224 * 179.97438 * 15 14 13 40 39 H 1.08002 * 119.99816 * 179.97438 * 16 15 14 41 40 H 1.07998 * 120.00756 * 180.02562 * 24 17 16 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 1.5301 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 1.6413 2.1163 -1.2877 5 8 1.0076 1.5000 -2.1274 6 8 1.9524 3.2777 -1.4897 7 6 2.0401 -0.7212 1.2492 8 6 1.6414 -2.1733 1.1888 9 8 1.0118 -2.5903 0.2398 10 7 1.9854 -3.0087 2.1889 11 6 2.7464 -2.5050 3.3350 12 6 1.5984 -4.4204 2.1300 13 6 2.6797 -5.2093 1.4376 14 6 2.6433 -5.3755 0.0660 15 6 3.6356 -6.0988 -0.5693 16 6 4.6644 -6.6552 0.1672 17 6 4.7014 -6.4880 1.5391 18 9 7.2427 -7.8694 3.3638 19 9 5.8919 -8.5930 1.6819 20 9 6.2046 -5.8416 3.3254 21 9 7.1124 -6.6891 1.4170 22 9 4.9841 -7.7454 3.5902 23 6 3.7118 -5.7613 2.1737 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 1.8933 -0.5138 -0.8900 28 1 1.6053 1.9815 0.8419 29 1 3.1263 1.4438 0.0896 30 1 3.1264 -0.6443 1.2951 31 1 1.6054 -0.2618 2.1369 32 1 2.0570 -2.1597 4.1054 33 1 3.3696 -3.3040 3.7368 34 1 3.3788 -1.6768 3.0155 35 1 1.4614 -4.8022 3.1417 36 1 0.6652 -4.5185 1.5752 37 1 1.8396 -4.9403 -0.5096 38 1 3.6069 -6.2290 -1.6411 39 1 5.4393 -7.2206 -0.3291 40 1 3.7408 -5.6303 3.2453 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300005947754.mol2 41 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 19:05:09 Heat of formation + Delta-G solvation = 228.280699 kcal Electronic energy + Delta-G solvation = -32724.928177 eV Core-core repulsion = 27128.610695 eV Total energy + Delta-G solvation = -5596.317481 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 342.127 amu Computer time = 34.00 seconds Orbital eigenvalues (eV) -43.19253 -43.07003 -42.95878 -42.89256 -42.63418 -41.03864 -39.84491 -37.34621 -36.13666 -34.41768 -33.02684 -32.06021 -31.98589 -28.82811 -27.59009 -26.52217 -25.84332 -23.61965 -22.43106 -20.51629 -18.98713 -17.90250 -17.71416 -16.95742 -16.56111 -16.35822 -16.20996 -15.40515 -14.72513 -14.55741 -14.20859 -14.08702 -13.98308 -13.97245 -13.62603 -13.58163 -13.37491 -13.32837 -13.19855 -13.05873 -12.96623 -12.94825 -12.87402 -12.83700 -12.70646 -12.68727 -12.55711 -12.46386 -12.40818 -12.23292 -11.81735 -11.59244 -11.21717 -11.02244 -10.73092 -10.43721 -10.39533 -10.29596 -10.17354 -10.09036 -9.85271 -9.54465 -9.11785 -7.51285 -7.39317 -6.93753 -4.13229 -3.63664 -2.60614 -0.20550 -0.11079 2.21088 2.50750 2.79739 3.20546 3.40647 3.80560 3.89489 4.03094 4.24581 4.44916 4.66019 4.73115 4.77385 4.89838 4.99306 5.13150 5.16471 5.29003 5.33096 5.36131 5.39569 5.43907 5.58419 5.81518 5.99231 6.15733 6.33558 6.44582 6.63767 6.84645 6.97005 7.00190 7.12794 7.28135 7.47303 8.03808 10.65783 11.03816 Molecular weight = 342.13amu Principal moments of inertia in cm(-1) A = 0.017881 B = 0.002650 C = 0.002638 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1565.563489 B =10563.265093 C =10611.160328 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.148 4.148 2 C -0.050 4.050 3 C -0.182 4.182 4 C 0.491 3.509 5 O -0.690 6.690 6 O -0.709 6.709 7 C -0.138 4.138 8 C 0.519 3.481 9 O -0.519 6.519 10 N -0.625 5.625 11 C 0.073 3.927 12 C 0.155 3.845 13 C -0.052 4.052 14 C -0.077 4.077 15 C -0.061 4.061 16 C -0.111 4.111 17 C 0.371 3.629 18 F -0.136 7.136 19 F -0.171 7.171 20 F -0.171 7.171 21 F -0.167 7.167 22 F -0.173 7.173 23 C -0.104 4.104 24 H 0.054 0.946 25 H 0.028 0.972 26 H 0.084 0.916 27 H 0.076 0.924 28 H 0.056 0.944 29 H 0.054 0.946 30 H 0.089 0.911 31 H 0.090 0.910 32 H 0.063 0.937 33 H 0.070 0.930 34 H 0.080 0.920 35 H 0.100 0.900 36 H 0.116 0.884 37 H 0.175 0.825 38 H 0.181 0.819 39 H 0.183 0.817 40 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.536 -22.391 11.045 25.014 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 -0.205 4.205 2 C -0.069 4.069 3 C -0.221 4.221 4 C 0.327 3.673 5 O -0.607 6.607 6 O -0.626 6.626 7 C -0.177 4.177 8 C 0.309 3.691 9 O -0.394 6.394 10 N -0.359 5.359 11 C -0.070 4.070 12 C 0.032 3.968 13 C -0.054 4.054 14 C -0.095 4.095 15 C -0.079 4.079 16 C -0.129 4.129 17 C 0.365 3.635 18 F -0.136 7.136 19 F -0.170 7.170 20 F -0.169 7.169 21 F -0.165 7.165 22 F -0.172 7.172 23 C -0.122 4.122 24 H 0.073 0.927 25 H 0.047 0.953 26 H 0.103 0.897 27 H 0.094 0.906 28 H 0.074 0.926 29 H 0.073 0.927 30 H 0.107 0.893 31 H 0.108 0.892 32 H 0.082 0.918 33 H 0.089 0.911 34 H 0.099 0.901 35 H 0.118 0.882 36 H 0.134 0.866 37 H 0.192 0.808 38 H 0.198 0.802 39 H 0.200 0.800 40 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges 1.039 -22.374 10.176 24.602 hybrid contribution 1.567 -0.771 1.425 2.254 sum 2.606 -23.145 11.601 26.020 Atomic orbital electron populations 1.21972 0.95026 1.01245 1.02272 1.20560 0.96833 0.95109 0.94407 1.22694 0.99858 0.95447 1.04147 1.18216 0.79073 0.85209 0.84807 1.90571 1.49876 1.70661 1.49546 1.90620 1.66180 1.22651 1.83174 1.22008 1.02377 0.90515 1.02830 1.21217 0.78095 0.88792 0.80982 1.90659 1.38604 1.77762 1.32359 1.48113 1.57442 1.07652 1.22734 1.21921 0.96121 1.00744 0.88216 1.20447 0.94447 0.80229 1.01718 1.20719 0.94021 0.97081 0.93541 1.22039 0.99251 0.94185 0.94058 1.21566 0.89947 0.95415 1.00922 1.21984 1.01371 1.01851 0.87648 1.26858 0.63966 0.95416 0.77218 2.00000 1.65882 1.47968 1.99795 1.99919 1.73288 1.49280 1.94472 1.99922 1.93942 1.25181 1.97845 1.99923 1.78790 1.53543 1.84230 1.99919 1.49473 1.73900 1.93891 1.21798 0.89218 0.95713 1.05506 0.92745 0.95334 0.89716 0.90563 0.92574 0.92736 0.89324 0.89202 0.91824 0.91123 0.90119 0.88178 0.86642 0.80810 0.80236 0.80031 0.80256 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 628. 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 -0.15 -3.07 8.67 37.16 0.32 -2.75 16 2 C -0.05 -1.01 1.68 -90.62 -0.15 -1.17 16 3 C -0.18 -4.38 5.25 -27.88 -0.15 -4.53 16 4 C 0.49 15.95 7.77 36.01 0.28 16.23 16 5 O -0.69 -23.80 14.86 -20.23 -0.30 -24.10 16 6 O -0.71 -25.77 18.00 -20.23 -0.36 -26.14 16 7 C -0.14 -1.88 3.73 -27.89 -0.10 -1.98 16 8 C 0.52 6.26 7.39 -10.99 -0.08 6.18 16 9 O -0.52 -7.68 13.05 5.56 0.07 -7.61 16 10 N -0.62 -4.81 2.86 -182.96 -0.52 -5.33 16 11 C 0.07 0.40 10.24 59.85 0.61 1.01 16 12 C 0.15 0.80 5.53 -5.19 -0.03 0.77 16 13 C -0.05 -0.26 5.46 -104.62 -0.57 -0.84 16 14 C -0.08 -0.37 9.70 -39.59 -0.38 -0.75 16 15 C -0.06 -0.21 10.05 -39.58 -0.40 -0.61 16 16 C -0.11 -0.61 8.62 -39.58 -0.34 -0.95 16 17 C 0.37 3.06 4.82 -39.59 -0.19 2.87 16 18 F -0.14 -2.47 16.66 2.25 0.04 -2.43 16 19 F -0.17 -2.44 15.31 2.25 0.03 -2.41 16 20 F -0.17 -2.49 15.31 2.25 0.03 -2.46 16 21 F -0.17 -2.47 15.32 2.25 0.03 -2.43 16 22 F -0.17 -2.46 15.30 2.25 0.03 -2.42 16 23 C -0.10 -0.63 8.28 -39.58 -0.33 -0.95 16 24 H 0.05 1.04 5.95 -51.93 -0.31 0.73 16 25 H 0.03 0.53 8.14 -51.93 -0.42 0.10 16 26 H 0.08 2.14 5.94 -51.93 -0.31 1.83 16 27 H 0.08 1.74 7.77 -51.93 -0.40 1.33 16 28 H 0.06 1.26 8.14 -51.93 -0.42 0.84 16 29 H 0.05 1.21 8.14 -51.93 -0.42 0.79 16 30 H 0.09 1.06 7.40 -51.93 -0.38 0.68 16 31 H 0.09 1.07 8.11 -51.93 -0.42 0.65 16 32 H 0.06 0.29 8.14 -51.93 -0.42 -0.14 16 33 H 0.07 0.28 8.07 -51.93 -0.42 -0.14 16 34 H 0.08 0.47 6.44 -51.93 -0.33 0.14 16 35 H 0.10 0.25 8.02 -51.93 -0.42 -0.17 16 36 H 0.12 0.64 7.37 -51.92 -0.38 0.26 16 37 H 0.17 0.90 7.56 -52.48 -0.40 0.51 16 38 H 0.18 0.11 8.06 -52.48 -0.42 -0.32 16 39 H 0.18 0.87 7.40 -52.49 -0.39 0.48 16 40 H 0.18 0.92 7.40 -52.49 -0.39 0.54 16 LS Contribution 351.92 15.07 5.30 5.30 Total: -1.00 -45.57 351.92 -3.81 -49.39 By element: Atomic # 1 Polarization: 14.77 SS G_CDS: -6.67 Total: 8.11 kcal Atomic # 6 Polarization: 14.04 SS G_CDS: -1.51 Total: 12.53 kcal Atomic # 7 Polarization: -4.81 SS G_CDS: -0.52 Total: -5.33 kcal Atomic # 8 Polarization: -57.26 SS G_CDS: -0.59 Total: -57.85 kcal Atomic # 9 Polarization: -12.32 SS G_CDS: 0.18 Total: -12.15 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -45.57 -3.81 -49.39 kcal The number of atoms in the molecule is 40 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. REAL300005947754.mol2 41 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 277.668 kcal (2) G-P(sol) polarization free energy of solvation -45.574 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 232.094 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.813 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.387 kcal (6) G-S(sol) free energy of system = (1) + (5) 228.281 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 34.00 seconds