Wall clock time and date at job start Wed Jan 15 2020 10:23:03 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= 0 * 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 N 1.46898 * 1 3 3 H 1.00893 * 109.47261 * 2 1 4 4 C 1.46901 * 109.46969 * 240.00121 * 2 1 3 5 5 C 1.52997 * 109.47014 * 65.00241 * 4 2 1 6 6 C 1.50704 * 109.46713 * 180.02562 * 5 4 2 7 7 C 1.37901 * 120.07673 * 258.60953 * 6 5 4 8 8 C 1.38402 * 120.15681 * 179.97438 * 7 6 5 9 9 C 1.38361 * 120.32218 * 0.02752 * 8 7 6 10 10 C 1.37937 * 120.16123 * 359.97438 * 9 8 7 11 11 C 1.39698 * 119.83531 * 359.71243 * 10 9 8 12 12 C 1.47534 * 120.16000 * 180.02562 * 11 10 9 13 13 O 1.22294 * 120.00039 * 5.13415 * 12 11 10 14 14 O 1.22287 * 120.00546 * 185.13153 * 12 11 10 15 15 C 1.46903 * 109.47022 * 120.00435 * 2 1 3 16 16 C 1.50706 * 109.46889 * 294.99452 * 15 2 1 17 17 C 1.38207 * 120.00018 * 270.27530 * 16 15 2 18 18 C 1.38264 * 119.99609 * 179.97438 * 17 16 15 19 19 C 1.38212 * 120.00323 * 359.97438 * 18 17 16 20 20 C 1.38259 * 119.99470 * 359.97438 * 19 18 17 21 Xx 1.81002 * 119.99455 * 179.97438 * 20 19 18 22 21 F 7.25796 * 52.12931 * 91.23278 * 2 1 3 23 22 F 1.61002 * 90.00148 * 315.00048 * 21 20 19 24 23 F 1.60994 * 89.99953 * 134.99852 * 21 20 19 25 24 F 1.61002 * 90.00183 * 44.99800 * 21 20 19 26 25 F 1.61002 * 89.99817 * 224.99800 * 21 20 19 27 26 C 1.38209 * 120.00483 * 359.81027 * 20 19 18 28 27 H 1.09005 * 109.47187 * 300.00085 * 1 2 3 29 28 H 1.08998 * 109.47265 * 59.99980 * 1 2 3 30 29 H 1.09000 * 109.47158 * 180.02562 * 1 2 3 31 30 H 1.09003 * 109.46999 * 185.00141 * 4 2 1 32 31 H 1.09004 * 109.47052 * 305.00007 * 4 2 1 33 32 H 1.09002 * 109.46696 * 299.99543 * 5 4 2 34 33 H 1.08996 * 109.47063 * 60.00018 * 5 4 2 35 34 H 1.08002 * 119.92029 * 359.96266 * 7 6 5 36 35 H 1.08010 * 119.83879 * 180.02562 * 8 7 6 37 36 H 1.08001 * 119.91663 * 179.97438 * 9 8 7 38 37 H 1.07995 * 120.08356 * 179.97438 * 10 9 8 39 38 H 1.08997 * 109.47248 * 54.99771 * 15 2 1 40 39 H 1.09001 * 109.47201 * 174.99846 * 15 2 1 41 40 H 1.07997 * 120.00385 * 359.97438 * 17 16 15 42 41 H 1.08001 * 119.99782 * 179.97438 * 18 17 16 43 42 H 1.07998 * 119.99980 * 179.97438 * 19 18 17 44 43 H 1.08001 * 120.00058 * 179.97438 * 27 20 19 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 7 1.4690 0.0000 0.0000 3 1 1.8053 0.9512 0.0000 4 6 1.9586 -0.6925 -1.1995 5 6 1.5539 0.0978 -2.4455 6 6 2.0557 -0.6130 -3.6760 7 6 3.1918 -0.1661 -4.3172 8 6 3.6544 -0.8180 -5.4471 9 6 2.9815 -1.9211 -5.9419 10 6 1.8437 -2.3793 -5.3109 11 6 1.3746 -1.7304 -4.1662 12 6 0.1587 -2.2148 -3.4853 13 8 -0.3877 -3.2406 -3.8658 14 8 -0.3028 -1.5907 -2.5403 15 6 1.9586 -0.6926 1.1994 16 6 1.5600 0.0857 2.4268 17 6 2.3974 1.0653 2.9261 18 6 2.0314 1.7797 4.0518 19 6 0.8279 1.5147 4.6776 20 6 -0.0102 0.5354 4.1774 21 9 -2.9865 -0.1233 5.7281 22 9 -0.8482 0.2176 6.4280 23 9 -2.3238 0.1579 3.5667 24 9 -1.8744 1.7675 5.1131 25 9 -1.2977 -1.3920 4.8815 26 6 0.3536 -0.1757 3.0495 27 1 -0.3634 0.5139 0.8900 28 1 -0.3634 0.5138 -0.8900 29 1 -0.3633 -1.0277 0.0005 30 1 3.0450 -0.7707 -1.1558 31 1 1.5240 -1.6911 -1.2454 32 1 0.4675 0.1759 -2.4891 33 1 1.9885 1.0962 -2.3995 34 1 3.7217 0.6947 -3.9370 35 1 4.5450 -0.4638 -5.9451 36 1 3.3481 -2.4245 -6.8243 37 1 1.3193 -3.2402 -5.6984 38 1 1.5240 -1.6911 1.2453 39 1 3.0450 -0.7709 1.1558 40 1 3.3377 1.2728 2.4369 41 1 2.6860 2.5450 4.4422 42 1 0.5422 2.0724 5.5571 43 1 -0.3010 -0.9409 2.6591 RHF calculation, no. of doubly occupied orbitals= 69 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=0 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 REAL300010613803.mol2 44 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 10:23:03 Heat of formation + Delta-G solvation = 401.248202 kcal Electronic energy + Delta-G solvation = -35358.543209 eV Core-core repulsion = 29690.074193 eV Total energy + Delta-G solvation = -5668.469016 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 363.135 amu Computer time = 18.19 seconds Orbital eigenvalues (eV) -44.73546 -44.54722 -44.07980 -43.72839 -43.64216 -43.58032 -41.48647 -40.14733 -37.83403 -35.59973 -34.21827 -33.44780 -33.23742 -31.34275 -30.35683 -30.13546 -27.48484 -25.34715 -24.87334 -23.92709 -23.71812 -22.06267 -20.35872 -19.86211 -19.16513 -19.01573 -18.29253 -17.94319 -17.07778 -16.80751 -16.34817 -16.04560 -15.76943 -15.67642 -15.52612 -15.43192 -15.24123 -15.10758 -14.86606 -14.78214 -14.54556 -14.50718 -14.48606 -14.33613 -14.26072 -14.20346 -14.11345 -14.10288 -13.95332 -13.73635 -13.69010 -13.65496 -13.51992 -13.42742 -13.27589 -12.76829 -12.48732 -12.46324 -12.22819 -12.20790 -11.71428 -11.64421 -11.59210 -11.12817 -9.51920 -9.31654 -9.08760 -9.01654 -8.71727 -5.21313 -4.92467 -3.67335 -1.71440 -1.48295 -0.11833 0.56632 0.71989 0.92868 1.36869 1.85708 1.87217 2.03289 2.27095 2.32908 2.40682 2.58056 2.73086 2.93724 2.94484 3.06272 3.20901 3.33527 3.35079 3.37102 3.54375 3.62177 3.68635 3.70766 3.82100 3.99096 4.02893 4.09569 4.17575 4.33661 4.40256 4.53620 4.66606 4.85851 4.91039 5.15294 5.40510 5.46149 5.75200 5.91791 6.07201 6.40002 8.94241 9.36109 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.048 4.048 2 N -0.380 5.380 3 H 0.416 0.584 4 C 0.007 3.993 5 C -0.096 4.096 6 C -0.073 4.073 7 C -0.131 4.131 8 C -0.123 4.123 9 C -0.127 4.127 10 C -0.082 4.082 11 C -0.133 4.133 12 C 0.524 3.476 13 O -0.664 6.664 14 O -0.698 6.698 15 C 0.043 3.957 16 C -0.105 4.105 17 C -0.078 4.078 18 C -0.064 4.064 19 C -0.084 4.084 20 C 0.346 3.654 21 F 0.033 6.967 22 F -0.157 7.157 23 F -0.118 7.118 24 F -0.226 7.226 25 F -0.231 7.231 26 C -0.091 4.091 27 H 0.103 0.897 28 H 0.137 0.863 29 H 0.136 0.864 30 H 0.115 0.885 31 H 0.145 0.855 32 H 0.135 0.865 33 H 0.064 0.936 34 H 0.115 0.885 35 H 0.118 0.882 36 H 0.120 0.880 37 H 0.130 0.870 38 H 0.149 0.851 39 H 0.151 0.849 40 H 0.169 0.831 41 H 0.182 0.818 42 H 0.184 0.816 43 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.146 12.451 10.008 22.713 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 -0.189 4.189 2 N 0.046 4.954 3 H 0.249 0.751 4 C -0.113 4.113 5 C -0.133 4.133 6 C -0.074 4.074 7 C -0.150 4.150 8 C -0.141 4.141 9 C -0.145 4.145 10 C -0.100 4.100 11 C -0.135 4.135 12 C 0.360 3.640 13 O -0.577 6.577 14 O -0.618 6.618 15 C -0.078 4.078 16 C -0.106 4.106 17 C -0.096 4.096 18 C -0.082 4.082 19 C -0.101 4.101 20 C 0.337 3.663 21 F 0.033 6.967 22 F -0.156 7.156 23 F -0.117 7.117 24 F -0.222 7.222 25 F -0.227 7.227 26 C -0.109 4.109 27 H 0.121 0.879 28 H 0.156 0.844 29 H 0.154 0.846 30 H 0.133 0.867 31 H 0.163 0.837 32 H 0.153 0.847 33 H 0.083 0.917 34 H 0.133 0.867 35 H 0.136 0.864 36 H 0.138 0.862 37 H 0.148 0.852 38 H 0.167 0.833 39 H 0.169 0.831 40 H 0.187 0.813 41 H 0.199 0.801 42 H 0.201 0.799 43 H 0.201 0.799 Dipole moment (debyes) X Y Z Total from point charges 15.691 11.994 10.174 22.216 hybrid contribution -0.694 0.061 0.280 0.751 sum 14.997 12.054 10.454 21.898 Atomic orbital electron populations 1.24295 0.74948 1.11319 1.08371 1.45391 1.17440 1.17931 1.14684 0.75053 1.24168 1.02509 1.02381 0.82251 1.21103 1.07204 0.95516 0.89497 1.19409 0.95269 0.96322 0.96420 1.20906 0.96580 1.00302 0.97167 1.21146 1.00005 0.96313 0.96667 1.21250 0.96084 0.97040 1.00120 1.21580 0.94756 0.99229 0.94422 1.22674 0.99768 0.94544 0.96512 1.16607 0.81677 0.83487 0.82206 1.90840 1.64324 1.30617 1.71893 1.90415 1.70674 1.64305 1.36372 1.22655 1.05784 0.99320 0.80030 1.19483 0.92345 1.00107 0.98653 1.21761 1.00027 0.92309 0.95510 1.21525 0.92273 1.00159 0.94212 1.22080 0.90047 0.95277 1.02737 1.26424 0.56616 0.97214 0.86070 1.99973 1.01297 1.97657 1.97758 1.99918 1.21491 1.98272 1.95880 1.99960 1.94754 1.17773 1.99243 1.99928 1.97301 1.58272 1.66712 1.99928 1.89398 1.49534 1.83795 1.21746 0.96214 1.01004 0.91936 0.87859 0.84429 0.84557 0.86699 0.83671 0.84747 0.91711 0.86671 0.86363 0.86172 0.85162 0.83305 0.83122 0.81327 0.80100 0.79864 0.79914 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 257. 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 -0.05 0.54 7.56 60.06 0.45 1.00 16 2 N -0.38 5.75 0.47 -244.36 -0.12 5.63 16 3 H 0.42 -7.88 8.31 -39.30 -0.33 -8.21 16 4 C 0.01 -0.07 4.18 -3.83 -0.02 -0.08 16 5 C -0.10 0.43 4.40 -27.88 -0.12 0.30 16 6 C -0.07 -0.13 5.18 -104.18 -0.54 -0.67 16 7 C -0.13 -0.05 9.66 -39.64 -0.38 -0.44 16 8 C -0.12 -0.25 10.04 -39.48 -0.40 -0.64 16 9 C -0.13 -0.54 10.03 -39.65 -0.40 -0.94 16 10 C -0.08 -0.63 9.60 -39.15 -0.38 -1.00 16 11 C -0.13 -1.02 5.86 -105.00 -0.62 -1.63 16 12 C 0.52 6.60 7.59 34.52 0.26 6.86 16 13 O -0.66 -12.33 17.26 -20.54 -0.35 -12.69 16 14 O -0.70 -6.63 11.42 -20.53 -0.23 -6.87 16 15 C 0.04 -0.72 4.81 -4.97 -0.02 -0.74 16 16 C -0.11 1.55 4.72 -104.62 -0.49 1.06 16 17 C -0.08 1.24 9.70 -39.58 -0.38 0.85 16 18 C -0.06 0.88 10.05 -39.58 -0.40 0.48 16 19 C -0.08 0.79 8.62 -39.58 -0.34 0.45 16 20 C 0.35 -2.23 4.82 -39.58 -0.19 -2.42 16 21 F 0.03 0.16 16.66 2.25 0.04 0.20 16 22 F -0.16 -0.35 15.31 2.25 0.03 -0.31 16 23 F -0.12 -0.13 15.31 2.25 0.03 -0.10 16 24 F -0.23 -0.48 15.32 2.25 0.03 -0.44 16 25 F -0.23 -0.59 15.31 2.25 0.03 -0.55 16 26 C -0.09 0.93 6.41 -39.58 -0.25 0.67 16 27 H 0.10 -1.36 5.94 -51.93 -0.31 -1.67 16 28 H 0.14 -1.25 6.21 -51.93 -0.32 -1.57 16 29 H 0.14 -1.13 7.75 -51.93 -0.40 -1.53 16 30 H 0.11 -1.44 8.02 -51.93 -0.42 -1.86 16 31 H 0.15 -0.75 6.42 -51.93 -0.33 -1.08 16 32 H 0.14 -0.18 4.19 -51.93 -0.22 -0.39 16 33 H 0.06 -0.53 7.99 -51.93 -0.41 -0.95 16 34 H 0.12 -0.37 8.02 -52.49 -0.42 -0.79 16 35 H 0.12 -0.03 8.06 -52.48 -0.42 -0.45 16 36 H 0.12 0.29 8.06 -52.49 -0.42 -0.14 16 37 H 0.13 1.21 7.66 -52.49 -0.40 0.81 16 38 H 0.15 -2.35 8.03 -51.93 -0.42 -2.76 16 39 H 0.15 -2.94 7.97 -51.93 -0.41 -3.36 16 40 H 0.17 -3.26 8.06 -52.49 -0.42 -3.68 16 41 H 0.18 -2.88 8.06 -52.49 -0.42 -3.30 16 42 H 0.18 -1.60 7.40 -52.49 -0.39 -1.99 16 43 H 0.18 -1.80 7.30 -52.49 -0.38 -2.18 16 LS Contribution 363.72 15.07 5.48 5.48 Total: 0.00 -35.53 363.72 -6.12 -41.66 By element: Atomic # 1 Polarization: -28.25 SS G_CDS: -6.86 Total: -35.11 kcal Atomic # 6 Polarization: 7.32 SS G_CDS: -4.22 Total: 3.10 kcal Atomic # 7 Polarization: 5.75 SS G_CDS: -0.12 Total: 5.63 kcal Atomic # 8 Polarization: -18.97 SS G_CDS: -0.59 Total: -19.56 kcal Atomic # 9 Polarization: -1.38 SS G_CDS: 0.18 Total: -1.20 kcal Total LS contribution 5.48 Total: 5.48 kcal Total: -35.53 -6.12 -41.66 kcal The number of atoms in the molecule is 43 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. REAL300010613803.mol2 44 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 442.905 kcal (2) G-P(sol) polarization free energy of solvation -35.534 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 407.371 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.123 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.657 kcal (6) G-S(sol) free energy of system = (1) + (5) 401.248 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.19 seconds