Wall clock time and date at job start Tue Jan 14 2020 13:46:57 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 1.21920 * 1 3 3 O 1.21928 * 119.99993 * 2 1 4 4 C 1.50698 * 120.00158 * 179.73117 * 2 1 3 5 5 C 1.53006 * 109.46855 * 359.97438 * 4 2 1 6 6 C 1.52999 * 109.46996 * 180.02562 * 5 4 2 7 7 C 1.53006 * 109.46999 * 180.02562 * 6 5 4 8 8 C 1.52999 * 109.46999 * 180.02562 * 7 6 5 9 9 C 1.52992 * 109.47034 * 179.97438 * 8 7 6 10 10 N 1.46498 * 109.47337 * 179.97438 * 9 8 7 11 11 C 1.34776 * 120.00234 * 179.97438 * 10 9 8 12 12 O 1.21590 * 120.00311 * 0.02562 * 11 10 9 13 13 N 1.34782 * 119.99838 * 179.97438 * 11 10 9 14 14 C 1.39950 * 119.99573 * 175.36587 * 13 11 10 15 15 C 1.38838 * 120.07134 * 35.34236 * 14 13 11 16 16 C 1.38139 * 119.92985 * 179.97438 * 15 14 13 17 17 C 1.38254 * 120.06703 * 0.02748 * 16 15 14 18 18 C 1.38301 * 120.14440 * 359.97438 * 17 16 15 19 Xx 1.81000 * 119.96809 * 179.97438 * 18 17 16 20 19 F 8.83840 * 162.12640 * 104.67389 * 10 1 2 21 20 F 1.61002 * 89.99758 * 314.99875 * 19 18 17 22 21 F 1.60998 * 89.99925 * 134.99514 * 19 18 17 23 22 F 1.61000 * 89.99960 * 44.99719 * 19 18 17 24 23 F 1.61000 * 90.00040 * 224.99719 * 19 18 17 25 24 C 1.38096 * 120.06678 * 359.69903 * 18 17 16 26 25 H 1.08995 * 109.47543 * 119.99749 * 4 2 1 27 26 H 1.09001 * 109.47160 * 240.00057 * 4 2 1 28 27 H 1.08995 * 109.47382 * 300.00512 * 5 4 2 29 28 H 1.09001 * 109.46647 * 60.00407 * 5 4 2 30 29 H 1.09003 * 109.47066 * 300.00023 * 6 5 4 31 30 H 1.08992 * 109.47029 * 60.00000 * 6 5 4 32 31 H 1.09003 * 109.46906 * 299.99724 * 7 6 5 33 32 H 1.08993 * 109.47123 * 59.99606 * 7 6 5 34 33 H 1.09003 * 109.47066 * 299.99626 * 8 7 6 35 34 H 1.09006 * 109.47038 * 59.99469 * 8 7 6 36 35 H 1.09003 * 109.46892 * 299.99736 * 9 8 7 37 36 H 1.08998 * 109.47793 * 59.99557 * 9 8 7 38 37 H 0.97006 * 119.99667 * 0.02562 * 10 9 8 39 38 H 0.96997 * 120.00130 * 355.36546 * 13 11 10 40 39 H 1.08000 * 120.03288 * 359.95322 * 15 14 13 41 40 H 1.08001 * 119.96746 * 179.97438 * 16 15 14 42 41 H 1.08005 * 119.92917 * 179.97438 * 17 16 15 43 42 H 1.08002 * 120.03644 * 180.02562 * 25 18 17 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0061 5 6 0.9784 -2.4680 0.0122 6 6 1.7434 -3.7930 0.0191 7 6 0.7491 -4.9559 0.0245 8 6 1.5141 -6.2809 0.0321 9 6 0.5199 -7.4437 0.0382 10 7 1.2524 -8.7125 0.0447 11 6 0.5785 -9.8796 0.0514 12 8 -0.6374 -9.8797 0.0514 13 7 1.2524 -11.0469 0.0569 14 6 0.5561 -12.2563 0.1617 15 6 -0.6866 -12.3981 -0.4411 16 6 -1.3711 -13.5934 -0.3362 17 6 -0.8202 -14.6476 0.3685 18 6 0.4175 -14.5095 0.9701 19 9 1.7690 -17.1229 2.7121 20 9 -0.2859 -16.1524 2.6054 21 9 2.5536 -15.6326 1.1788 22 9 0.7212 -16.8981 0.7044 23 9 1.5465 -14.8869 3.0798 24 6 1.1098 -13.3194 0.8632 25 1 2.5993 -1.3670 -0.8835 26 1 2.5994 -1.3586 0.8964 27 1 0.3521 -2.4058 0.9021 28 1 0.3515 -2.4146 -0.8779 29 1 2.3701 -3.8553 -0.8706 30 1 2.3701 -3.8461 0.9093 31 1 0.1222 -4.8937 0.9141 32 1 0.1228 -4.9026 -0.8658 33 1 2.1414 -6.3434 -0.8572 34 1 2.1403 -6.3339 0.9228 35 1 -0.1070 -7.3811 0.9277 36 1 -0.1066 -7.3909 -0.8522 37 1 2.2224 -8.7125 0.0451 38 1 2.2199 -11.0486 -0.0118 39 1 -1.1177 -11.5747 -0.9910 40 1 -2.3380 -13.7042 -0.8045 41 1 -1.3575 -15.5810 0.4494 42 1 2.0764 -13.2123 1.3329 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=-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 REAL300013493718.mol2 43 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 13:46:57 Heat of formation + Delta-G solvation = 223.310127 kcal Electronic energy + Delta-G solvation = -32305.482433 eV Core-core repulsion = 26487.985882 eV Total energy + Delta-G solvation = -5817.496551 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 357.138 amu Computer time = 18.87 seconds Orbital eigenvalues (eV) -43.67250 -43.62251 -43.05752 -42.75498 -42.70197 -41.77600 -39.96523 -37.32320 -36.75828 -35.77717 -34.85948 -32.34646 -32.17367 -31.86101 -30.58574 -27.95242 -24.74054 -23.93034 -23.33414 -21.83408 -21.33952 -20.53708 -19.37082 -18.38780 -17.57158 -17.42028 -16.84636 -16.28450 -15.93148 -15.63105 -15.15812 -15.08126 -14.64669 -14.48530 -14.46203 -14.25510 -14.07236 -13.94223 -13.61217 -13.56498 -13.37957 -13.35431 -13.31055 -13.14454 -13.04243 -12.73971 -12.70658 -12.59200 -12.49695 -12.36275 -12.31933 -12.24484 -11.67979 -11.55405 -11.34465 -11.24021 -11.20809 -11.06985 -10.58543 -10.52525 -10.40690 -10.20584 -10.18159 -9.84380 -9.79108 -9.38506 -7.54606 -7.44080 -6.94549 -4.32519 -3.97430 -2.64867 -0.26040 -0.21512 1.56620 2.07209 2.45842 3.14251 3.26324 3.51018 3.64223 3.95844 3.99094 4.38863 4.45660 4.68307 4.76817 4.90836 4.96971 4.98384 5.15230 5.24805 5.30397 5.41411 5.54059 5.54614 5.67192 5.67261 5.71987 5.86923 5.96592 6.11961 6.15462 6.29547 6.57826 6.58334 6.69498 7.01834 7.09154 7.20735 7.25030 7.62611 10.64919 11.03043 Molecular weight = 357.14amu Principal moments of inertia in cm(-1) A = 0.027626 B = 0.001322 C = 0.001294 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1013.282344 B =21172.431638 C =21635.231987 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.699 6.699 2 C 0.486 3.514 3 O -0.709 6.709 4 C -0.184 4.184 5 C -0.094 4.094 6 C -0.119 4.119 7 C -0.116 4.116 8 C -0.131 4.131 9 C 0.133 3.867 10 N -0.730 5.730 11 C 0.706 3.294 12 O -0.564 6.564 13 N -0.681 5.681 14 C 0.226 3.774 15 C -0.103 4.103 16 C -0.044 4.044 17 C -0.127 4.127 18 C 0.387 3.613 19 F -0.010 7.010 20 F -0.172 7.172 21 F -0.128 7.128 22 F -0.229 7.229 23 F -0.234 7.234 24 C -0.152 4.152 25 H 0.054 0.946 26 H 0.054 0.946 27 H 0.059 0.941 28 H 0.059 0.941 29 H 0.056 0.944 30 H 0.056 0.944 31 H 0.066 0.934 32 H 0.066 0.934 33 H 0.069 0.931 34 H 0.069 0.931 35 H 0.073 0.927 36 H 0.074 0.926 37 H 0.402 0.598 38 H 0.418 0.582 39 H 0.180 0.820 40 H 0.182 0.818 41 H 0.179 0.821 42 H 0.179 0.821 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.125 -39.646 -3.111 39.768 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 -0.616 6.616 2 C 0.323 3.677 3 O -0.626 6.626 4 C -0.224 4.224 5 C -0.132 4.132 6 C -0.157 4.157 7 C -0.154 4.154 8 C -0.169 4.169 9 C 0.010 3.990 10 N -0.384 5.384 11 C 0.406 3.594 12 O -0.440 6.440 13 N -0.329 5.329 14 C 0.128 3.872 15 C -0.123 4.123 16 C -0.063 4.063 17 C -0.146 4.146 18 C 0.378 3.622 19 F -0.009 7.009 20 F -0.171 7.171 21 F -0.127 7.127 22 F -0.226 7.226 23 F -0.231 7.231 24 C -0.173 4.173 25 H 0.073 0.927 26 H 0.073 0.927 27 H 0.077 0.923 28 H 0.077 0.923 29 H 0.074 0.926 30 H 0.074 0.926 31 H 0.085 0.915 32 H 0.085 0.915 33 H 0.088 0.912 34 H 0.088 0.912 35 H 0.092 0.908 36 H 0.092 0.908 37 H 0.236 0.764 38 H 0.255 0.745 39 H 0.197 0.803 40 H 0.199 0.801 41 H 0.196 0.804 42 H 0.196 0.804 Dipole moment (debyes) X Y Z Total from point charges -1.426 -39.105 -3.107 39.254 hybrid contribution 1.995 -1.388 0.815 2.564 sum 0.569 -40.493 -2.292 40.561 Atomic orbital electron populations 1.90589 1.18095 1.90730 1.62176 1.18363 0.86463 0.86601 0.76302 1.90609 1.74208 1.34974 1.62845 1.22575 0.99472 0.99982 1.00357 1.21220 0.97801 0.91765 1.02415 1.21689 0.97868 0.94872 1.01285 1.21523 0.98551 0.92529 1.02804 1.21862 0.98232 0.94005 1.02832 1.21509 0.94687 0.79669 1.03178 1.45236 1.10322 1.04641 1.78193 1.15816 0.85560 0.80019 0.77970 1.90977 1.11082 1.85761 1.56193 1.42635 1.11046 1.02626 1.76633 1.16837 0.92681 0.83701 0.93998 1.22042 0.93591 0.99101 0.97596 1.21332 1.00382 0.88567 0.95975 1.21850 0.92090 1.03505 0.97152 1.26049 0.87128 0.61714 0.87274 1.99967 1.35481 1.67980 1.97511 1.99918 1.45654 1.74282 1.97236 1.99955 1.92876 1.64674 1.55228 1.99926 1.56148 1.70442 1.96104 1.99926 1.90085 1.86196 1.46905 1.21252 1.05937 0.87769 1.02362 0.92711 0.92704 0.92266 0.92261 0.92572 0.92562 0.91518 0.91510 0.91204 0.91211 0.90818 0.90799 0.76373 0.74492 0.80313 0.80138 0.80429 0.80395 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 309. 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 -0.70 -25.23 16.88 -20.23 -0.34 -25.57 16 2 C 0.49 16.44 8.05 36.00 0.29 16.73 16 3 O -0.71 -26.45 18.00 -20.23 -0.36 -26.81 16 4 C -0.18 -4.65 5.78 -27.88 -0.16 -4.81 16 5 C -0.09 -1.95 4.50 -26.73 -0.12 -2.07 16 6 C -0.12 -1.71 5.21 -26.73 -0.14 -1.85 16 7 C -0.12 -1.25 5.21 -26.73 -0.14 -1.39 16 8 C -0.13 -0.92 5.33 -26.74 -0.14 -1.07 16 9 C 0.13 0.87 5.67 -4.05 -0.02 0.85 16 10 N -0.73 -3.24 5.56 -65.23 -0.36 -3.61 16 11 C 0.71 3.99 8.41 -86.91 -0.73 3.26 16 12 O -0.56 -5.11 13.79 5.29 0.07 -5.04 16 13 N -0.68 -1.74 5.34 -14.22 -0.08 -1.82 16 14 C 0.23 0.74 6.29 -83.69 -0.53 0.22 16 15 C -0.10 -0.29 8.70 -39.40 -0.34 -0.63 16 16 C -0.04 -0.05 10.04 -39.61 -0.40 -0.45 16 17 C -0.13 -0.44 8.62 -39.55 -0.34 -0.78 16 18 C 0.39 2.42 4.82 -39.61 -0.19 2.23 16 19 F -0.01 -0.14 16.65 2.25 0.04 -0.10 16 20 F -0.17 -2.16 15.30 2.25 0.03 -2.12 16 21 F -0.13 -1.45 15.30 2.25 0.03 -1.42 16 22 F -0.23 -2.78 15.30 2.25 0.03 -2.75 16 23 F -0.23 -3.03 15.32 2.25 0.03 -2.99 16 24 C -0.15 -0.63 8.54 -39.39 -0.34 -0.97 16 25 H 0.05 1.29 8.14 -51.93 -0.42 0.86 16 26 H 0.05 1.29 8.14 -51.93 -0.42 0.87 16 27 H 0.06 1.29 8.10 -51.93 -0.42 0.87 16 28 H 0.06 1.28 8.10 -51.93 -0.42 0.86 16 29 H 0.06 0.76 8.14 -51.93 -0.42 0.33 16 30 H 0.06 0.76 8.14 -51.93 -0.42 0.34 16 31 H 0.07 0.74 8.14 -51.93 -0.42 0.32 16 32 H 0.07 0.73 8.14 -51.93 -0.42 0.30 16 33 H 0.07 0.44 8.14 -51.93 -0.42 0.02 16 34 H 0.07 0.46 8.14 -51.93 -0.42 0.03 16 35 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 36 H 0.07 0.54 8.14 -51.93 -0.42 0.12 16 37 H 0.40 0.65 8.49 -40.82 -0.35 0.30 16 38 H 0.42 -0.24 8.84 -40.82 -0.36 -0.60 16 39 H 0.18 0.63 6.24 -52.49 -0.33 0.31 16 40 H 0.18 -0.38 8.06 -52.49 -0.42 -0.80 16 41 H 0.18 0.50 7.39 -52.48 -0.39 0.12 16 42 H 0.18 0.61 7.39 -52.49 -0.39 0.22 16 LS Contribution 376.66 15.07 5.68 5.68 Total: -1.00 -46.82 376.66 -5.82 -52.64 By element: Atomic # 1 Polarization: 11.92 SS G_CDS: -7.30 Total: 4.62 kcal Atomic # 6 Polarization: 12.58 SS G_CDS: -3.30 Total: 9.28 kcal Atomic # 7 Polarization: -4.99 SS G_CDS: -0.44 Total: -5.42 kcal Atomic # 8 Polarization: -56.78 SS G_CDS: -0.63 Total: -57.42 kcal Atomic # 9 Polarization: -9.56 SS G_CDS: 0.18 Total: -9.38 kcal Total LS contribution 5.68 Total: 5.68 kcal Total: -46.82 -5.82 -52.64 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. REAL300013493718.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 275.952 kcal (2) G-P(sol) polarization free energy of solvation -46.818 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 229.134 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.824 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.642 kcal (6) G-S(sol) free energy of system = (1) + (5) 223.310 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.88 seconds