Wall clock time and date at job start Mon Jan 13 2020 19:18:02 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 1.22285 * 1 3 3 O 1.22276 * 120.00423 * 2 1 4 4 C 1.47449 * 119.99642 * 179.72337 * 2 1 3 5 5 C 1.32862 * 119.87228 * 85.24428 * 4 2 1 6 6 C 1.47876 * 119.87359 * 359.97438 * 5 4 2 7 7 O 1.21506 * 120.00761 * 5.61015 * 6 5 4 8 8 N 1.34779 * 119.99947 * 185.61457 * 6 5 4 9 9 C 1.46501 * 120.00510 * 179.97438 * 8 6 5 10 10 C 1.50695 * 109.47374 * 179.97438 * 9 8 6 11 11 C 1.38214 * 120.00159 * 270.27718 * 10 9 8 12 12 C 1.38257 * 119.99933 * 180.02562 * 11 10 9 13 13 C 1.38214 * 120.00181 * 359.97438 * 12 11 10 14 14 C 1.38255 * 119.99891 * 359.97438 * 13 12 11 15 Xx 1.80999 * 119.99741 * 179.97438 * 14 13 12 16 15 F 9.17881 * 108.49070 * 205.26337 * 5 1 2 17 16 F 1.60996 * 90.00004 * 314.99903 * 15 14 13 18 17 F 1.61005 * 89.99958 * 134.99751 * 15 14 13 19 18 F 1.60997 * 90.00316 * 45.00003 * 15 14 13 20 19 F 1.61005 * 89.99849 * 224.99466 * 15 14 13 21 20 C 1.38214 * 120.00149 * 359.81582 * 14 13 12 22 21 C 1.51432 * 120.24763 * 179.97438 * 5 4 2 23 22 C 1.53037 * 108.54358 * 288.62813 * 22 5 4 24 23 C 1.51736 * 110.84269 * 85.69735 * 23 22 5 25 24 C 1.51737 * 113.97762 * 292.79579 * 24 23 22 26 25 C 1.51429 * 119.87827 * 264.97039 * 4 2 1 27 26 H 0.97009 * 119.99844 * 359.97438 * 8 6 5 28 27 H 1.09000 * 109.47127 * 300.00008 * 9 8 6 29 28 H 1.09004 * 109.46680 * 59.99894 * 9 8 6 30 29 H 1.07998 * 119.99522 * 359.97193 * 11 10 9 31 30 H 1.07998 * 119.99915 * 179.97438 * 12 11 10 32 31 H 1.07997 * 119.99882 * 179.97438 * 13 12 11 33 32 H 1.07998 * 120.00138 * 180.02562 * 21 14 13 34 33 H 1.08996 * 109.62822 * 48.34535 * 22 5 4 35 34 H 1.09001 * 109.62071 * 168.91697 * 22 5 4 36 35 H 1.08996 * 109.20480 * 206.04828 * 23 22 5 37 36 H 1.09008 * 109.20367 * 325.35124 * 23 22 5 38 37 H 1.09005 * 108.57922 * 53.95683 * 24 23 22 39 38 H 1.09004 * 108.58286 * 171.63138 * 24 23 22 40 39 H 1.09000 * 109.20254 * 187.55974 * 25 24 23 41 40 H 1.08996 * 109.19919 * 306.85414 * 25 24 23 42 41 H 1.09000 * 109.59181 * 11.32653 * 26 4 2 43 42 H 1.09002 * 109.38155 * 131.71795 * 26 4 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 1.2228 0.0000 0.0000 3 8 1.8343 1.0589 0.0000 4 6 1.9600 -1.2770 0.0062 5 6 2.2081 -1.9034 -1.1390 6 6 1.7434 -1.3175 -2.4147 7 8 1.2267 -0.2179 -2.4258 8 7 1.8930 -2.0033 -3.5653 9 6 1.4321 -1.4233 -4.8291 10 6 1.7148 -2.3838 -5.9554 11 6 2.9205 -2.3241 -6.6284 12 6 3.1796 -3.2051 -7.6620 13 6 2.2331 -4.1457 -8.0219 14 6 1.0274 -4.2061 -7.3481 15 9 -1.3172 -6.5320 -8.2381 16 9 0.0329 -5.0894 -9.3726 17 9 -0.4576 -5.7856 -6.2672 18 9 0.9346 -6.5650 -7.8915 19 9 -1.3595 -4.3100 -7.7483 20 6 0.7701 -3.3283 -6.3119 21 6 2.9650 -3.2150 -1.1426 22 6 4.4295 -2.9328 -0.7996 23 6 4.6353 -2.8999 0.7034 24 6 3.9535 -1.7333 1.3938 25 6 2.4368 -1.8664 1.3170 26 1 2.3058 -2.8812 -3.5565 27 1 0.3601 -1.2343 -4.7727 28 1 1.9573 -0.4856 -5.0113 29 1 3.6599 -1.5888 -6.3473 30 1 4.1216 -3.1582 -8.1881 31 1 2.4353 -4.8335 -8.8296 32 1 -0.1716 -3.3757 -5.7852 33 1 2.5375 -3.8864 -0.3980 34 1 2.9018 -3.6713 -2.1304 35 1 5.0556 -3.7142 -1.2301 36 1 4.7176 -1.9700 -1.2220 37 1 4.2502 -3.8275 1.1271 38 1 5.7049 -2.8467 0.9065 39 1 4.2592 -1.7073 2.4397 40 1 4.2549 -0.8044 0.9098 41 1 1.9795 -1.3285 2.1474 42 1 2.1593 -2.9195 1.3623 RHF calculation, no. of doubly occupied orbitals= 70 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 REAL300000721139.mol2 43 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 19:18:02 Heat of formation + Delta-G solvation = 243.510213 kcal Electronic energy + Delta-G solvation = -35937.364586 eV Core-core repulsion = 30085.255225 eV Total energy + Delta-G solvation = -5852.109361 eV No. of doubly occupied orbitals = 70 Molecular weight (most abundant/longest-lived isotopes) = 366.127 amu Computer time = 23.22 seconds Orbital eigenvalues (eV) -43.13866 -43.00536 -42.90861 -42.82908 -42.57151 -40.86010 -39.57265 -37.70228 -36.37126 -35.03864 -32.57714 -32.07030 -31.95682 -31.66674 -31.35257 -27.13244 -25.30907 -24.14367 -23.58877 -22.16363 -21.06366 -20.25766 -19.29061 -18.25146 -17.57479 -16.75569 -16.04240 -15.64657 -15.41169 -14.84470 -14.75219 -14.58939 -14.36385 -14.18066 -14.01023 -13.89231 -13.66805 -13.51657 -13.43312 -13.29593 -13.22524 -13.15310 -12.99791 -12.90051 -12.81868 -12.68728 -12.62966 -12.60469 -12.51912 -12.37191 -12.34835 -12.25673 -12.11429 -11.79814 -11.15401 -11.13843 -10.89354 -10.66715 -10.64534 -10.43098 -10.40216 -10.33271 -10.23975 -10.12697 -9.04827 -8.91054 -8.17684 -7.45219 -7.32661 -7.02892 -4.07202 -3.57627 -2.59058 -0.25181 -0.12501 2.23768 2.24220 3.16296 3.34588 3.54014 3.80757 3.86755 3.95946 3.98418 4.32047 4.69306 4.81454 4.91150 5.03150 5.05687 5.06554 5.09504 5.23883 5.31916 5.36437 5.48193 5.53401 5.57011 5.72708 5.75236 5.87066 5.95490 6.09075 6.10885 6.26223 6.33862 6.39083 6.48169 6.53774 6.56597 6.71017 7.21456 7.42669 7.87038 8.85788 10.70045 11.05166 Molecular weight = 366.13amu Principal moments of inertia in cm(-1) A = 0.013552 B = 0.002552 C = 0.002483 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2065.583471 B =10970.452133 C =11274.825889 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.535 3.465 3 O -0.684 6.684 4 C -0.047 4.047 5 C -0.221 4.221 6 C 0.553 3.447 7 O -0.487 6.487 8 N -0.744 5.744 9 C 0.161 3.839 10 C -0.042 4.042 11 C -0.083 4.083 12 C -0.064 4.064 13 C -0.108 4.108 14 C 0.375 3.625 15 F -0.136 7.136 16 F -0.177 7.177 17 F -0.160 7.160 18 F -0.177 7.177 19 F -0.163 7.163 20 C -0.099 4.099 21 C -0.066 4.066 22 C -0.114 4.114 23 C -0.114 4.114 24 C -0.113 4.113 25 C -0.080 4.080 26 H 0.396 0.604 27 H 0.090 0.910 28 H 0.097 0.903 29 H 0.170 0.830 30 H 0.180 0.820 31 H 0.183 0.817 32 H 0.186 0.814 33 H 0.071 0.929 34 H 0.056 0.944 35 H 0.058 0.942 36 H 0.064 0.936 37 H 0.056 0.944 38 H 0.055 0.945 39 H 0.063 0.937 40 H 0.071 0.929 41 H 0.071 0.929 42 H 0.071 0.929 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.314 -11.040 -14.493 22.565 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 0.370 3.630 3 O -0.600 6.600 4 C -0.051 4.051 5 C -0.224 4.224 6 C 0.342 3.658 7 O -0.360 6.360 8 N -0.403 5.403 9 C 0.038 3.962 10 C -0.042 4.042 11 C -0.101 4.101 12 C -0.081 4.081 13 C -0.126 4.126 14 C 0.369 3.631 15 F -0.136 7.136 16 F -0.176 7.176 17 F -0.158 7.158 18 F -0.175 7.175 19 F -0.161 7.161 20 C -0.117 4.117 21 C -0.104 4.104 22 C -0.152 4.152 23 C -0.151 4.151 24 C -0.150 4.150 25 C -0.117 4.117 26 H 0.232 0.768 27 H 0.108 0.892 28 H 0.115 0.885 29 H 0.187 0.813 30 H 0.197 0.803 31 H 0.200 0.800 32 H 0.203 0.797 33 H 0.089 0.911 34 H 0.075 0.925 35 H 0.077 0.923 36 H 0.083 0.917 37 H 0.075 0.925 38 H 0.074 0.926 39 H 0.082 0.918 40 H 0.090 0.910 41 H 0.090 0.910 42 H 0.089 0.911 Dipole moment (debyes) X Y Z Total from point charges 12.731 -9.800 -14.465 21.618 hybrid contribution -0.754 -1.930 -0.528 2.138 sum 11.978 -11.730 -14.993 22.491 Atomic orbital electron populations 1.90749 1.16962 1.89736 1.62509 1.16470 0.86033 0.84399 0.76082 1.90732 1.73987 1.32677 1.62595 1.24607 0.88579 0.98455 0.93438 1.20901 1.09747 0.99622 0.92175 1.18683 0.78673 0.85101 0.83346 1.90936 1.40583 1.19174 1.85283 1.45993 1.66252 1.22397 1.05632 1.20230 1.02695 0.93413 0.79880 1.20247 0.91386 0.94160 0.98434 1.21887 0.96475 0.98418 0.93347 1.21463 0.97710 0.91634 0.97306 1.21957 0.87173 1.00875 1.02594 1.26732 0.67588 0.71915 0.96862 2.00000 1.87266 1.62448 1.63842 1.99920 1.99465 1.64874 1.53313 1.99922 1.89120 1.87973 1.38817 1.99920 1.61851 1.72948 1.82817 1.99922 1.84308 1.41889 1.89997 1.21922 1.04286 0.90791 0.94694 1.20603 0.94594 0.94493 1.00697 1.21307 0.95825 1.01769 0.96294 1.21092 0.99961 0.98623 0.95450 1.21114 0.94253 0.99374 1.00273 1.20660 0.95560 1.00060 0.95457 0.76820 0.89203 0.88547 0.81252 0.80276 0.79975 0.79660 0.91090 0.92509 0.92282 0.91692 0.92535 0.92598 0.91809 0.91043 0.90997 0.91060 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 352. 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 -25.24 17.67 -25.94 -0.46 -25.70 16 2 C 0.54 17.81 4.69 34.48 0.16 17.97 16 3 O -0.68 -24.94 17.90 -24.82 -0.44 -25.39 16 4 C -0.05 -1.16 5.01 -102.37 -0.51 -1.67 16 5 C -0.22 -4.53 5.17 -102.17 -0.53 -5.06 16 6 C 0.55 11.55 7.72 -12.31 -0.10 11.45 16 7 O -0.49 -13.32 13.82 -19.02 -0.26 -13.58 16 8 N -0.74 -9.87 5.51 -62.43 -0.34 -10.22 16 9 C 0.16 1.63 5.80 -5.20 -0.03 1.60 16 10 C -0.04 -0.25 5.25 -104.62 -0.55 -0.80 16 11 C -0.08 -0.23 9.70 -39.58 -0.38 -0.61 16 12 C -0.06 -0.09 10.05 -39.58 -0.40 -0.49 16 13 C -0.11 -0.50 8.62 -39.58 -0.34 -0.84 16 14 C 0.37 3.22 4.82 -39.58 -0.19 3.03 16 15 F -0.14 -2.58 16.67 2.25 0.04 -2.54 16 16 F -0.18 -2.62 15.32 2.25 0.03 -2.59 16 17 F -0.16 -2.57 15.30 2.25 0.03 -2.54 16 18 F -0.18 -2.62 15.32 2.25 0.03 -2.59 16 19 F -0.16 -2.60 15.31 2.25 0.03 -2.57 16 20 C -0.10 -0.76 8.28 -39.58 -0.33 -1.08 16 21 C -0.07 -0.93 5.43 -27.50 -0.15 -1.08 16 22 C -0.11 -1.43 5.66 -27.35 -0.15 -1.58 16 23 C -0.11 -1.43 5.26 -28.01 -0.15 -1.58 16 24 C -0.11 -1.81 5.64 -27.66 -0.16 -1.96 16 25 C -0.08 -1.56 5.45 -27.81 -0.15 -1.71 16 26 H 0.40 4.00 6.25 -40.82 -0.26 3.74 16 27 H 0.09 1.04 8.09 -51.93 -0.42 0.62 16 28 H 0.10 0.94 8.09 -51.93 -0.42 0.52 16 29 H 0.17 0.15 8.06 -52.49 -0.42 -0.28 16 30 H 0.18 -0.39 8.06 -52.49 -0.42 -0.81 16 31 H 0.18 0.69 7.40 -52.49 -0.39 0.30 16 32 H 0.19 1.60 7.40 -52.49 -0.39 1.21 16 33 H 0.07 0.97 6.78 -51.93 -0.35 0.62 16 34 H 0.06 0.62 5.94 -51.93 -0.31 0.31 16 35 H 0.06 0.57 8.14 -51.93 -0.42 0.14 16 36 H 0.06 0.92 7.85 -51.92 -0.41 0.51 16 37 H 0.06 0.64 7.87 -51.93 -0.41 0.23 16 38 H 0.06 0.60 8.14 -51.93 -0.42 0.18 16 39 H 0.06 0.88 8.14 -51.93 -0.42 0.46 16 40 H 0.07 1.34 7.85 -51.93 -0.41 0.93 16 41 H 0.07 1.48 8.02 -51.93 -0.42 1.06 16 42 H 0.07 1.19 6.76 -51.93 -0.35 0.84 16 LS Contribution 364.18 15.07 5.49 5.49 Total: -1.00 -49.62 364.18 -6.44 -56.05 By element: Atomic # 1 Polarization: 17.22 SS G_CDS: -6.64 Total: 10.59 kcal Atomic # 6 Polarization: 19.53 SS G_CDS: -3.95 Total: 15.58 kcal Atomic # 7 Polarization: -9.87 SS G_CDS: -0.34 Total: -10.22 kcal Atomic # 8 Polarization: -63.50 SS G_CDS: -1.17 Total: -64.67 kcal Atomic # 9 Polarization: -13.00 SS G_CDS: 0.18 Total: -12.82 kcal Total LS contribution 5.49 Total: 5.49 kcal Total: -49.62 -6.44 -56.05 kcal The number of atoms in the molecule is 42 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. REAL300000721139.mol2 43 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 299.565 kcal (2) G-P(sol) polarization free energy of solvation -49.616 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 249.948 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.438 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.054 kcal (6) G-S(sol) free energy of system = (1) + (5) 243.510 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.23 seconds