Wall clock time and date at job start Mon Jan 13 2020 19:17:21 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 16 O 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 17 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 18 O 1.42902 * 109.47191 * 180.02562 * 18 16 2 20 19 C 1.42900 * 113.99549 * 180.02562 * 19 18 16 21 20 C 1.50708 * 109.46755 * 179.97438 * 20 19 18 22 21 O 1.21920 * 119.99697 * 359.97438 * 21 20 19 23 22 O 1.21924 * 119.99877 * 179.97438 * 21 20 19 24 23 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 25 24 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 26 25 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 27 26 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 28 27 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 29 28 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 30 29 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 31 30 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 32 31 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 33 32 H 1.09000 * 109.47357 * 300.00116 * 18 16 2 34 33 H 1.08998 * 109.46869 * 60.00030 * 18 16 2 35 34 H 1.08999 * 109.47108 * 299.99456 * 20 19 18 36 35 H 1.08994 * 109.47666 * 60.00186 * 20 19 18 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 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1389 -1.1671 0.0005 16 8 3.3518 -1.1671 0.0010 17 6 1.3855 -2.4723 0.0005 18 8 2.3142 -3.5584 0.0017 19 6 1.6996 -4.8485 0.0012 20 6 2.7663 -5.9131 0.0020 21 8 3.9436 -5.5962 0.0023 22 8 2.4520 -7.0911 0.0022 23 1 -0.3633 -0.0001 -1.0277 24 1 -0.3633 -0.8900 0.5139 25 1 -0.3634 0.8900 0.5138 26 1 3.1499 1.1384 -0.5139 27 1 1.6084 2.0284 -0.5139 28 1 0.6226 2.8057 1.5663 29 1 1.0328 3.5163 3.8882 30 1 3.0886 2.8126 5.0461 31 1 4.3222 0.6837 1.5625 32 1 0.7585 -2.5299 0.8903 33 1 0.7592 -2.5302 -0.8897 34 1 1.0785 -4.9554 0.8906 35 1 1.0804 -4.9558 -0.8894 RHF calculation, no. of doubly occupied orbitals= 63 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005947762.mol2 36 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 19:17:21 Heat of formation + Delta-G solvation = 159.851416 kcal Electronic energy + Delta-G solvation = -31086.485286 eV Core-core repulsion = 25479.593534 eV Total energy + Delta-G solvation = -5606.891752 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 330.095 amu Computer time = 21.36 seconds Orbital eigenvalues (eV) -44.43196 -44.30027 -44.20833 -44.12044 -43.62150 -41.59642 -40.60565 -39.83924 -38.10384 -36.79666 -35.01942 -33.63189 -32.40204 -30.37004 -28.58311 -27.72925 -26.20082 -23.89977 -22.87014 -20.83036 -20.25224 -18.41549 -18.18058 -17.78232 -17.59066 -17.03028 -16.84383 -16.62680 -16.38599 -15.82698 -15.41666 -15.32141 -15.20339 -15.18249 -15.03677 -14.80360 -14.66065 -14.58911 -14.37516 -14.20930 -14.18522 -13.94805 -13.89688 -13.79832 -13.73234 -13.64838 -13.35478 -13.28463 -13.09449 -13.02029 -12.75323 -12.70164 -12.30734 -11.93763 -11.51915 -11.03320 -10.73407 -10.72737 -10.55160 -10.51292 -10.41678 -9.83949 -9.74141 -5.30860 -4.86325 -3.04538 -0.66660 -0.48056 1.46178 1.61140 2.08946 2.69711 2.85978 2.93980 2.99285 3.41690 3.52659 3.61018 3.70635 3.91723 4.00762 4.17154 4.21960 4.26975 4.38276 4.41106 4.43993 4.54888 4.59552 4.68864 4.76409 4.88950 4.95106 5.10789 5.20863 5.46734 5.99697 6.29089 7.10393 7.82324 8.19581 Molecular weight = 330.09amu Principal moments of inertia in cm(-1) A = 0.011451 B = 0.004144 C = 0.003320 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2444.701183 B = 6755.650454 C = 8431.725350 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.059 3.941 2 N -0.604 5.604 3 C 0.149 3.851 4 C -0.053 4.053 5 C -0.054 4.054 6 C -0.030 4.030 7 C -0.112 4.112 8 C 0.316 3.684 9 F -0.217 7.217 10 F -0.149 7.149 11 F -0.174 7.174 12 F -0.162 7.162 13 F -0.171 7.171 14 C -0.125 4.125 15 C 0.504 3.496 16 O -0.567 6.567 17 C 0.027 3.973 18 O -0.389 6.389 19 C 0.025 3.975 20 C 0.466 3.534 21 O -0.724 6.724 22 O -0.732 6.732 23 H 0.081 0.919 24 H 0.074 0.926 25 H 0.124 0.876 26 H 0.073 0.927 27 H 0.176 0.824 28 H 0.232 0.768 29 H 0.239 0.761 30 H 0.191 0.809 31 H 0.141 0.859 32 H 0.106 0.894 33 H 0.112 0.888 34 H 0.080 0.920 35 H 0.085 0.915 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -22.744 36.097 2.329 42.728 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 -0.081 4.081 2 N -0.339 5.339 3 C 0.028 3.972 4 C -0.054 4.054 5 C -0.071 4.071 6 C -0.047 4.047 7 C -0.129 4.129 8 C 0.312 3.688 9 F -0.217 7.217 10 F -0.148 7.148 11 F -0.173 7.173 12 F -0.161 7.161 13 F -0.170 7.170 14 C -0.143 4.143 15 C 0.293 3.707 16 O -0.445 6.445 17 C -0.052 4.052 18 O -0.307 6.307 19 C -0.054 4.054 20 C 0.305 3.695 21 O -0.640 6.640 22 O -0.652 6.652 23 H 0.100 0.900 24 H 0.093 0.907 25 H 0.142 0.858 26 H 0.092 0.908 27 H 0.193 0.807 28 H 0.249 0.751 29 H 0.256 0.744 30 H 0.208 0.792 31 H 0.159 0.841 32 H 0.124 0.876 33 H 0.130 0.870 34 H 0.098 0.902 35 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges -21.664 35.833 2.273 41.934 hybrid contribution 2.074 -1.370 0.818 2.616 sum -19.590 34.463 3.091 39.762 Atomic orbital electron populations 1.22407 0.75049 1.06121 1.04542 1.47888 1.09211 1.03347 1.73437 1.20818 1.00362 0.86352 0.89684 1.20873 0.88618 0.97711 0.98213 1.22466 0.99374 0.91228 0.94025 1.22322 0.90640 0.97668 0.94022 1.22548 0.89158 0.95542 1.05660 1.28023 0.54153 1.02483 0.84143 2.00000 1.84601 1.45990 1.91154 1.99917 1.97087 1.22860 1.94947 1.99927 1.72570 1.44907 1.99859 1.99921 1.58988 1.72719 1.84423 1.99918 1.91092 1.59140 1.66858 1.22038 1.00262 1.01539 0.90474 1.20808 0.87593 0.86656 0.75688 1.90785 1.16639 1.87688 1.49345 1.22690 0.92293 0.85242 1.04978 1.88184 1.33169 1.13760 1.95629 1.23229 0.96998 0.82936 1.02188 1.19206 0.87708 0.87042 0.75583 1.90638 1.24832 1.87064 1.61516 1.90613 1.87100 1.23074 1.64458 0.90022 0.90703 0.85785 0.90830 0.80652 0.75130 0.74437 0.79222 0.84103 0.87608 0.87033 0.90174 0.89690 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 490. 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 0.06 0.02 10.24 127.77 1.31 1.32 16 2 N -0.60 -7.44 2.86 -851.13 -2.43 -9.87 16 3 C 0.15 1.07 5.53 85.63 0.47 1.54 16 4 C -0.05 -0.37 5.46 -19.87 -0.11 -0.48 16 5 C -0.05 0.30 9.70 22.27 0.22 0.52 16 6 C -0.03 0.15 10.05 22.27 0.22 0.37 16 7 C -0.11 -0.91 8.62 22.27 0.19 -0.72 16 8 C 0.32 6.90 4.82 22.27 0.11 7.01 16 9 F -0.22 -10.71 16.66 44.97 0.75 -9.96 16 10 F -0.15 -5.07 15.31 44.97 0.69 -4.39 16 11 F -0.17 -8.23 15.31 44.97 0.69 -7.54 16 12 F -0.16 -5.97 15.32 44.97 0.69 -5.28 16 13 F -0.17 -7.14 15.31 44.97 0.69 -6.46 16 14 C -0.12 -2.58 8.28 22.27 0.18 -2.40 16 15 C 0.50 14.68 7.75 87.66 0.68 15.36 16 16 O -0.57 -24.54 15.61 16.00 0.25 -24.29 16 17 C 0.03 0.80 4.97 71.24 0.35 1.16 16 18 O -0.39 -19.64 9.41 -120.79 -1.14 -20.78 16 19 C 0.02 1.27 6.50 71.24 0.46 1.74 16 20 C 0.47 33.34 8.13 71.24 0.58 33.92 16 21 O -0.72 -58.82 17.40 25.17 0.44 -58.39 16 22 O -0.73 -55.63 18.00 19.04 0.34 -55.29 16 23 H 0.08 -0.15 8.14 -2.39 -0.02 -0.17 16 24 H 0.07 0.14 6.44 -2.38 -0.02 0.12 16 25 H 0.12 -1.18 8.06 -2.39 -0.02 -1.20 16 26 H 0.07 1.13 7.37 -2.39 -0.02 1.11 16 27 H 0.18 -1.03 8.02 -2.39 -0.02 -1.05 16 28 H 0.23 -4.11 8.05 -2.91 -0.02 -4.13 16 29 H 0.24 -3.79 8.06 -2.91 -0.02 -3.82 16 30 H 0.19 1.29 7.40 -2.91 -0.02 1.27 16 31 H 0.14 4.46 6.93 -2.91 -0.02 4.44 16 32 H 0.11 2.36 7.40 -2.39 -0.02 2.34 16 33 H 0.11 2.40 8.11 -2.39 -0.02 2.38 16 34 H 0.08 3.54 8.14 -2.39 -0.02 3.52 16 35 H 0.09 3.68 8.14 -2.39 -0.02 3.66 16 Total: -1.00 -139.81 331.49 5.38 -134.42 By element: Atomic # 1 Polarization: 8.73 SS G_CDS: -0.26 Total: 8.48 kcal Atomic # 6 Polarization: 54.66 SS G_CDS: 4.67 Total: 59.34 kcal Atomic # 7 Polarization: -7.44 SS G_CDS: -2.43 Total: -9.87 kcal Atomic # 8 Polarization: -158.64 SS G_CDS: -0.11 Total: -158.75 kcal Atomic # 9 Polarization: -37.13 SS G_CDS: 3.50 Total: -33.62 kcal Total: -139.81 5.38 -134.42 kcal The number of atoms in the molecule is 35 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. REAL300005947762.mol2 36 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 294.276 kcal (2) G-P(sol) polarization free energy of solvation -139.808 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 154.468 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.384 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -134.425 kcal (6) G-S(sol) free energy of system = (1) + (5) 159.851 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.36 seconds