Wall clock time and date at job start Tue Jan 14 2020 14:15:26 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 1.21583 * 119.99981 * 180.02562 * 16 2 1 18 17 N 1.34776 * 119.99954 * 0.02562 * 16 2 1 19 18 C 1.46501 * 119.99941 * 180.02562 * 18 16 2 20 19 C 1.52996 * 109.47451 * 180.02562 * 19 18 16 21 20 C 1.52996 * 109.47306 * 180.02562 * 20 19 18 22 21 C 1.53002 * 109.47024 * 180.02562 * 21 20 19 23 22 C 1.50703 * 109.47204 * 180.02562 * 22 21 20 24 23 O 1.21923 * 119.99874 * 359.97438 * 23 22 21 25 24 O 1.21925 * 120.00261 * 179.97438 * 23 22 21 26 25 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 27 26 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 28 27 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 29 28 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 30 29 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 31 30 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 32 31 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 33 32 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 34 33 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 35 34 H 0.97000 * 120.00335 * 359.97438 * 18 16 2 36 35 H 1.09001 * 109.47019 * 300.00247 * 19 18 16 37 36 H 1.09000 * 109.47410 * 60.00065 * 19 18 16 38 37 H 1.09001 * 109.47203 * 300.00126 * 20 19 18 39 38 H 1.09000 * 109.46767 * 59.99663 * 20 19 18 40 39 H 1.09005 * 109.47229 * 299.99251 * 21 20 19 41 40 H 1.09000 * 109.47493 * 60.00095 * 21 20 19 42 41 H 1.09001 * 109.47015 * 299.99826 * 22 21 20 43 42 H 1.08999 * 109.47668 * 59.99854 * 22 21 20 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 3.3548 -1.1671 0.0010 17 7 1.4651 -2.3343 0.0005 18 6 2.1976 -3.6031 0.0017 19 6 1.2035 -4.7660 0.0008 20 6 1.9685 -6.0910 0.0026 21 6 0.9743 -7.2540 0.0011 22 6 1.7278 -8.5591 0.0035 23 8 2.9470 -8.5590 0.0057 24 8 1.1182 -9.6150 0.0032 25 1 -0.3633 -0.0001 -1.0277 26 1 -0.3633 -0.8900 0.5139 27 1 -0.3634 0.8900 0.5138 28 1 3.1499 1.1384 -0.5139 29 1 1.6084 2.0284 -0.5139 30 1 0.6226 2.8057 1.5663 31 1 1.0328 3.5163 3.8882 32 1 3.0886 2.8126 5.0461 33 1 4.3222 0.6837 1.5625 34 1 0.4951 -2.3344 0.0005 35 1 2.8250 -3.6612 -0.8878 36 1 2.8236 -3.6605 0.8921 37 1 0.5757 -4.7081 0.8900 38 1 0.5778 -4.7085 -0.8899 39 1 2.5964 -6.1492 -0.8865 40 1 2.5938 -6.1483 0.8935 41 1 0.3460 -7.1960 0.8899 42 1 0.3492 -7.1966 -0.8901 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 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 REAL300013685011.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 14:15:26 Heat of formation + Delta-G solvation = 191.774189 kcal Electronic energy + Delta-G solvation = -34328.435432 eV Core-core repulsion = 28509.571380 eV Total energy + Delta-G solvation = -5818.864052 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 357.138 amu Computer time = 36.60 seconds Orbital eigenvalues (eV) -44.40964 -44.27063 -44.21620 -44.12690 -43.55388 -41.65830 -40.70433 -39.75474 -37.34576 -36.62335 -35.09572 -34.58340 -33.21330 -32.37683 -30.14835 -28.45758 -26.95185 -24.89062 -23.87986 -22.83268 -22.39207 -20.87912 -20.02628 -19.06250 -18.25135 -17.54730 -17.23771 -17.01141 -16.74402 -16.37908 -15.99159 -15.94517 -15.60188 -15.44384 -15.26165 -15.16753 -14.99788 -14.93759 -14.89076 -14.74413 -14.23275 -14.19922 -14.14695 -14.06199 -14.03109 -13.92453 -13.73389 -13.64928 -13.62707 -13.44204 -13.31903 -13.18509 -12.84607 -12.79484 -12.60450 -12.40907 -12.31245 -12.02024 -11.96288 -11.55732 -11.43496 -11.39387 -10.72433 -10.61489 -10.41032 -10.32538 -10.27676 -9.62908 -9.58891 -5.28708 -4.83065 -3.02747 -0.65594 -0.46847 1.54074 2.03065 2.10289 2.72006 2.99256 3.01126 3.01519 3.46144 3.54323 3.70030 3.81995 3.90796 4.00972 4.06095 4.23990 4.35059 4.42751 4.43713 4.48139 4.57071 4.61777 4.69049 4.76459 4.77119 4.85648 4.92858 4.93611 4.95899 5.04874 5.07377 5.19940 5.33806 5.42649 5.47447 5.50221 5.82887 6.92425 7.51804 7.98368 8.28287 Molecular weight = 357.14amu Principal moments of inertia in cm(-1) A = 0.010375 B = 0.002513 C = 0.002169 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2698.131447 B =11139.950226 C =12907.712032 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.064 3.936 2 N -0.624 5.624 3 C 0.167 3.833 4 C -0.050 4.050 5 C -0.056 4.056 6 C -0.030 4.030 7 C -0.113 4.113 8 C 0.313 3.687 9 F -0.223 7.223 10 F -0.153 7.153 11 F -0.167 7.167 12 F -0.160 7.160 13 F -0.168 7.168 14 C -0.116 4.116 15 C 0.691 3.309 16 O -0.636 6.636 17 N -0.728 5.728 18 C 0.143 3.857 19 C -0.107 4.107 20 C -0.088 4.088 21 C -0.161 4.161 22 C 0.456 3.544 23 O -0.736 6.736 24 O -0.753 6.753 25 H 0.075 0.925 26 H 0.069 0.931 27 H 0.120 0.880 28 H 0.077 0.923 29 H 0.169 0.831 30 H 0.228 0.772 31 H 0.235 0.765 32 H 0.184 0.816 33 H 0.144 0.856 34 H 0.414 0.586 35 H 0.051 0.949 36 H 0.042 0.958 37 H 0.086 0.914 38 H 0.091 0.909 39 H 0.044 0.956 40 H 0.039 0.961 41 H 0.081 0.919 42 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.270 45.199 1.329 48.404 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 -0.077 4.077 2 N -0.360 5.360 3 C 0.044 3.956 4 C -0.051 4.051 5 C -0.073 4.073 6 C -0.047 4.047 7 C -0.130 4.130 8 C 0.309 3.691 9 F -0.223 7.223 10 F -0.152 7.152 11 F -0.166 7.166 12 F -0.159 7.159 13 F -0.167 7.167 14 C -0.134 4.134 15 C 0.392 3.608 16 O -0.517 6.517 17 N -0.386 5.386 18 C 0.018 3.982 19 C -0.145 4.145 20 C -0.126 4.126 21 C -0.200 4.200 22 C 0.297 3.703 23 O -0.654 6.654 24 O -0.673 6.673 25 H 0.094 0.906 26 H 0.087 0.913 27 H 0.138 0.862 28 H 0.095 0.905 29 H 0.187 0.813 30 H 0.245 0.755 31 H 0.251 0.749 32 H 0.201 0.799 33 H 0.161 0.839 34 H 0.253 0.747 35 H 0.070 0.930 36 H 0.061 0.939 37 H 0.105 0.895 38 H 0.110 0.890 39 H 0.063 0.937 40 H 0.058 0.942 41 H 0.100 0.900 42 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges -16.260 44.838 1.273 47.712 hybrid contribution 2.006 -1.493 0.895 2.656 sum -14.254 43.345 2.169 45.680 Atomic orbital electron populations 1.22224 0.75985 1.05541 1.03954 1.47103 1.08323 1.02948 1.77605 1.20661 1.00118 0.85585 0.89246 1.20935 0.88502 0.97331 0.98375 1.22432 0.99476 0.91494 0.93939 1.22269 0.90713 0.97613 0.94104 1.22408 0.89503 0.95859 1.05264 1.27996 0.54371 1.02567 0.84179 2.00000 1.95797 1.81659 1.44837 1.99916 1.89298 1.55176 1.70831 1.99927 1.98950 1.70529 1.47150 1.99916 1.73610 1.90486 1.51858 1.99923 1.95527 1.96722 1.24523 1.21939 1.00019 1.01409 0.90044 1.16297 0.84945 0.81845 0.77736 1.90946 1.14172 1.86996 1.59609 1.45060 1.10634 1.03798 1.79082 1.21013 0.94501 0.81852 1.00828 1.21646 0.97568 0.90855 1.04401 1.21041 0.97254 0.93242 1.01104 1.22153 0.99401 0.95428 1.03038 1.19673 0.86458 0.89292 0.74892 1.90566 1.20286 1.91821 1.62769 1.90560 1.74557 1.38145 1.64029 0.90617 0.91267 0.86189 0.90452 0.81317 0.75530 0.74894 0.79901 0.83867 0.74670 0.93029 0.93934 0.89506 0.89017 0.93725 0.94194 0.90010 0.89718 Number of geometries 1 Number of calculations of the screened coulomb radii 7 The total number of SCF iterations 601. 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 -0.19 10.20 127.77 1.30 1.11 16 2 N -0.62 -4.45 2.86 -869.32 -2.48 -6.93 16 3 C 0.17 0.43 5.53 85.63 0.47 0.91 16 4 C -0.05 -0.15 5.46 -19.87 -0.11 -0.25 16 5 C -0.06 0.47 9.70 22.27 0.22 0.68 16 6 C -0.03 0.22 10.05 22.27 0.22 0.44 16 7 C -0.11 -0.61 8.62 22.27 0.19 -0.41 16 8 C 0.31 5.53 4.82 22.27 0.11 5.64 16 9 F -0.22 -10.05 16.66 44.97 0.75 -9.30 16 10 F -0.15 -4.76 15.31 44.97 0.69 -4.07 16 11 F -0.17 -6.75 15.31 44.97 0.69 -6.06 16 12 F -0.16 -5.31 15.32 44.97 0.69 -4.62 16 13 F -0.17 -6.18 15.31 44.97 0.69 -5.49 16 14 C -0.12 -1.79 8.28 22.27 0.18 -1.61 16 15 C 0.69 14.12 8.28 179.06 1.48 15.60 16 16 O -0.64 -20.29 15.45 -3.98 -0.06 -20.35 16 17 N -0.73 -13.63 5.42 -478.55 -2.59 -16.22 16 18 C 0.14 3.90 5.67 86.38 0.49 4.39 16 19 C -0.11 -2.84 5.33 30.59 0.16 -2.68 16 20 C -0.09 -3.66 4.50 30.59 0.14 -3.52 16 21 C -0.16 -7.83 5.78 29.85 0.17 -7.65 16 22 C 0.46 31.38 8.06 71.24 0.57 31.95 16 23 O -0.74 -55.36 16.88 19.05 0.32 -55.04 16 24 O -0.75 -57.21 18.00 19.04 0.34 -56.86 16 25 H 0.08 -0.33 8.14 -2.39 -0.02 -0.35 16 26 H 0.07 -0.12 6.36 -2.38 -0.02 -0.13 16 27 H 0.12 -1.40 8.06 -2.39 -0.02 -1.42 16 28 H 0.08 0.77 7.36 -2.39 -0.02 0.75 16 29 H 0.17 -1.54 8.02 -2.39 -0.02 -1.55 16 30 H 0.23 -4.48 8.05 -2.91 -0.02 -4.50 16 31 H 0.23 -4.07 8.06 -2.91 -0.02 -4.09 16 32 H 0.18 0.86 7.40 -2.91 -0.02 0.83 16 33 H 0.14 3.57 6.92 -2.91 -0.02 3.55 16 34 H 0.41 4.39 6.20 -92.71 -0.58 3.82 16 35 H 0.05 1.59 8.14 -2.39 -0.02 1.57 16 36 H 0.04 1.38 8.14 -2.39 -0.02 1.36 16 37 H 0.09 1.96 8.14 -2.39 -0.02 1.94 16 38 H 0.09 1.99 8.14 -2.39 -0.02 1.97 16 39 H 0.04 2.00 8.10 -2.38 -0.02 1.98 16 40 H 0.04 1.82 8.10 -2.39 -0.02 1.80 16 41 H 0.08 3.58 8.14 -2.39 -0.02 3.56 16 42 H 0.08 3.66 8.14 -2.39 -0.02 3.64 16 Total: -1.00 -129.35 376.43 3.73 -125.62 By element: Atomic # 1 Polarization: 15.63 SS G_CDS: -0.91 Total: 14.72 kcal Atomic # 6 Polarization: 38.99 SS G_CDS: 5.61 Total: 44.60 kcal Atomic # 7 Polarization: -18.07 SS G_CDS: -5.08 Total: -23.15 kcal Atomic # 8 Polarization: -132.85 SS G_CDS: 0.60 Total: -132.25 kcal Atomic # 9 Polarization: -33.04 SS G_CDS: 3.50 Total: -29.54 kcal Total: -129.35 3.73 -125.62 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. REAL300013685011.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 317.392 kcal (2) G-P(sol) polarization free energy of solvation -129.348 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 188.044 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.730 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -125.618 kcal (6) G-S(sol) free energy of system = (1) + (5) 191.774 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.60 seconds