Wall clock time and date at job start Tue Jan 14 2020 11:50:00 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 C 1.52999 * 1 3 3 C 1.50693 * 110.28789 * 2 1 4 4 O 1.21924 * 120.00618 * 0.70430 * 3 2 1 5 5 O 1.21925 * 120.00210 * 180.69863 * 3 2 1 6 6 C 1.54611 * 110.32789 * 122.24766 * 2 1 3 7 7 C 1.54943 * 102.84153 * 97.04066 * 6 2 1 8 8 N 1.48124 * 103.25255 * 37.37681 * 7 6 2 9 9 C 1.34777 * 127.03271 * 140.75242 * 8 7 6 10 10 O 1.21594 * 119.99669 * 179.97438 * 9 8 7 11 11 N 1.34773 * 120.00123 * 359.97438 * 9 8 7 12 12 C 1.39942 * 120.00017 * 175.37501 * 11 9 8 13 13 C 1.38872 * 120.06799 * 215.36146 * 12 11 9 14 14 C 1.38116 * 119.92549 * 179.97438 * 13 12 11 15 15 C 1.38282 * 120.07099 * 359.97438 * 14 13 12 16 Xx 1.81006 * 119.92648 * 180.02562 * 15 14 13 17 16 F 9.67578 * 167.61592 * 231.00112 * 8 1 2 18 17 F 1.60999 * 89.99896 * 135.00303 * 16 15 14 19 18 F 1.60999 * 90.00104 * 315.00303 * 16 15 14 20 19 F 1.61008 * 89.99696 * 225.00239 * 16 15 14 21 20 F 1.60999 * 89.99942 * 45.00100 * 16 15 14 22 21 C 1.38271 * 120.14266 * 359.97438 * 15 14 13 23 22 C 1.38114 * 120.07050 * 359.78265 * 22 15 14 24 23 C 1.47484 * 105.93256 * 320.70667 * 8 7 6 25 24 H 1.09003 * 109.47407 * 180.67529 * 1 2 3 26 25 H 1.08994 * 109.47490 * 300.67507 * 1 2 3 27 26 H 1.09003 * 109.47230 * 60.68148 * 1 2 3 28 27 H 1.09003 * 110.73791 * 215.37990 * 6 2 1 29 28 H 1.09000 * 110.73914 * 338.70475 * 6 2 1 30 29 H 1.08997 * 110.66406 * 155.81180 * 7 6 2 31 30 H 1.08991 * 110.66399 * 278.93926 * 7 6 2 32 31 H 0.97006 * 120.00102 * 355.38047 * 11 9 8 33 32 H 1.07996 * 120.03777 * 359.95162 * 13 12 11 34 33 H 1.08006 * 119.96105 * 179.97438 * 14 13 12 35 34 H 1.07999 * 119.96846 * 180.02562 * 22 15 14 36 35 H 1.08005 * 120.03928 * 180.02562 * 23 22 15 37 36 H 1.08991 * 109.91398 * 266.08717 * 24 8 7 38 37 H 1.08998 * 109.91230 * 144.80342 * 24 8 7 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 6 1.5300 0.0000 0.0000 3 6 2.0525 1.4134 0.0000 4 8 1.2737 2.3514 0.0130 5 8 3.2542 1.6192 -0.0129 6 6 2.0671 -0.7736 1.2262 7 6 2.3604 -2.1796 0.6449 8 7 2.8804 -1.8850 -0.7104 9 6 3.8913 -2.5104 -1.3456 10 8 4.2142 -2.1617 -2.4648 11 7 4.5443 -3.5220 -0.7402 12 6 5.5282 -4.2347 -1.4348 13 6 5.6849 -5.5972 -1.2166 14 6 6.6566 -6.2978 -1.9041 15 6 7.4725 -5.6441 -2.8092 16 9 9.8766 -7.3860 -4.5069 17 9 8.3122 -5.8303 -5.0738 18 9 9.1761 -7.3022 -2.3433 19 9 9.8053 -5.3924 -3.4115 20 9 7.6830 -7.7400 -4.0055 21 6 7.3182 -4.2878 -3.0294 22 6 6.3451 -3.5824 -2.3489 23 6 2.0649 -0.7681 -1.2230 24 1 -0.3634 -1.0276 0.0121 25 1 -0.3634 0.5242 0.8838 26 1 -0.3634 0.5032 -0.8960 27 1 2.9806 -0.3135 1.6030 28 1 1.3106 -0.8297 2.0089 29 1 3.1134 -2.6934 1.2424 30 1 1.4460 -2.7698 0.5860 31 1 4.3322 -3.7563 0.1769 32 1 5.0480 -6.1083 -0.5099 33 1 6.7793 -7.3574 -1.7345 34 1 7.9567 -3.7801 -3.7372 35 1 6.2248 -2.5231 -2.5216 36 1 1.2330 -1.1553 -1.8112 37 1 2.6808 -0.1091 -1.8349 RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300013477270.mol2 38 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 11:50:00 Heat of formation + Delta-G solvation = 223.138033 kcal Electronic energy + Delta-G solvation = -32025.934126 eV Core-core repulsion = 26391.279210 eV Total energy + Delta-G solvation = -5634.654916 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 341.106 amu Computer time = 37.77 seconds Orbital eigenvalues (eV) -44.53515 -44.31152 -43.77649 -43.67785 -43.54211 -42.26218 -40.99465 -39.90734 -38.07535 -36.22893 -34.94140 -33.79421 -32.89120 -30.73104 -30.48921 -27.37171 -25.26300 -24.62529 -23.47137 -22.78697 -21.37888 -19.83968 -19.36210 -18.43210 -17.52229 -16.93140 -16.76143 -16.66068 -16.28151 -15.80287 -15.74122 -15.47626 -15.31584 -15.21799 -15.13103 -15.05590 -14.79660 -14.52186 -14.39242 -14.19675 -14.14173 -13.95616 -13.86275 -13.65611 -13.54414 -13.37547 -13.33602 -13.18555 -13.06931 -12.96593 -12.85602 -12.67721 -12.45123 -12.10964 -11.97235 -11.85517 -11.59255 -11.47064 -11.07418 -10.75322 -10.30989 -10.23079 -10.07842 -9.62895 -9.41096 -5.20500 -4.81459 -2.99075 -0.75591 -0.42057 1.11024 1.64051 2.07992 2.58687 2.76196 2.93689 3.06225 3.34895 3.43135 3.65205 3.82780 3.93816 4.03020 4.16154 4.24793 4.38029 4.43802 4.44615 4.49030 4.57351 4.67584 4.72865 4.78700 4.81226 4.85680 4.99165 5.10869 5.22832 5.24765 5.34048 5.52695 5.76237 6.68950 7.17320 8.08229 8.38873 Molecular weight = 341.11amu Principal moments of inertia in cm(-1) A = 0.027540 B = 0.002429 C = 0.002357 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1016.449378 B =11523.361008 C =11879.148699 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.103 4.103 2 C -0.142 4.142 3 C 0.477 3.523 4 O -0.737 6.737 5 O -0.738 6.738 6 C -0.112 4.112 7 C 0.110 3.890 8 N -0.622 5.622 9 C 0.719 3.281 10 O -0.610 6.610 11 N -0.655 5.655 12 C 0.198 3.802 13 C -0.056 4.056 14 C -0.074 4.074 15 C 0.332 3.668 16 F -0.073 7.073 17 F -0.215 7.215 18 F -0.114 7.114 19 F -0.224 7.224 20 F -0.246 7.246 21 C -0.090 4.090 22 C -0.082 4.082 23 C 0.157 3.843 24 H 0.095 0.905 25 H 0.046 0.954 26 H 0.034 0.966 27 H 0.044 0.956 28 H 0.107 0.893 29 H 0.118 0.882 30 H 0.120 0.880 31 H 0.438 0.562 32 H 0.237 0.763 33 H 0.204 0.796 34 H 0.173 0.827 35 H 0.168 0.832 36 H 0.090 0.910 37 H 0.026 0.974 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.998 -23.802 5.720 24.500 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 -0.160 4.160 2 C -0.145 4.145 3 C 0.316 3.684 4 O -0.656 6.656 5 O -0.656 6.656 6 C -0.150 4.150 7 C -0.011 4.011 8 N -0.357 5.357 9 C 0.422 3.578 10 O -0.489 6.489 11 N -0.305 5.305 12 C 0.099 3.901 13 C -0.075 4.075 14 C -0.092 4.092 15 C 0.326 3.674 16 F -0.073 7.073 17 F -0.214 7.214 18 F -0.113 7.113 19 F -0.222 7.222 20 F -0.244 7.244 21 C -0.108 4.108 22 C -0.102 4.102 23 C 0.033 3.967 24 H 0.113 0.887 25 H 0.065 0.935 26 H 0.053 0.947 27 H 0.063 0.937 28 H 0.126 0.874 29 H 0.136 0.864 30 H 0.138 0.862 31 H 0.280 0.720 32 H 0.253 0.747 33 H 0.221 0.779 34 H 0.190 0.810 35 H 0.185 0.815 36 H 0.108 0.892 37 H 0.045 0.955 Dipole moment (debyes) X Y Z Total from point charges 1.293 -23.117 4.948 23.676 hybrid contribution 1.223 0.292 -0.876 1.532 sum 2.516 -22.825 4.072 23.322 Atomic orbital electron populations 1.21470 0.91285 1.01987 1.01298 1.22454 0.98252 0.96852 0.96929 1.19150 0.85280 0.89118 0.74805 1.90579 1.63241 1.48588 1.63158 1.90588 1.22639 1.89108 1.63305 1.22643 1.01232 0.95031 0.96086 1.22924 1.01863 0.96023 0.80302 1.47867 1.33287 1.34929 1.19634 1.15429 0.78982 0.79850 0.83532 1.90939 1.69052 1.68232 1.20718 1.42281 1.37221 1.33363 1.17629 1.18035 0.87628 0.91351 0.93043 1.21486 0.95883 0.89125 1.01011 1.21889 0.89831 1.05890 0.91612 1.27354 0.73950 0.79057 0.87040 1.99963 1.41412 1.65992 1.99931 1.99916 1.56550 1.69501 1.95439 1.99950 1.61400 1.51861 1.98131 1.99931 1.94921 1.45835 1.81552 1.99926 1.50579 1.95763 1.78130 1.21520 0.98852 0.88776 1.01638 1.21457 0.90426 1.01554 0.96765 1.21634 0.93318 0.86451 0.95283 0.88662 0.93468 0.94667 0.93722 0.87439 0.86367 0.86230 0.71955 0.74686 0.77878 0.80989 0.81478 0.89243 0.95541 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 787. 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 -0.10 -3.53 7.51 71.98 0.54 -2.99 16 2 C -0.14 -5.83 0.88 -52.04 -0.05 -5.87 16 3 C 0.48 29.41 6.59 71.23 0.47 29.88 16 4 O -0.74 -50.97 16.97 19.04 0.32 -50.64 16 5 O -0.74 -51.16 17.29 19.04 0.33 -50.83 16 6 C -0.11 -3.33 6.14 31.81 0.20 -3.13 16 7 C 0.11 1.85 6.97 86.73 0.60 2.46 16 8 N -0.62 -16.80 3.29 -827.34 -2.72 -19.52 16 9 C 0.72 18.35 8.39 179.06 1.50 19.86 16 10 O -0.61 -21.08 14.12 -4.01 -0.06 -21.14 16 11 N -0.65 -7.97 5.30 -317.17 -1.68 -9.65 16 12 C 0.20 2.13 6.30 38.15 0.24 2.37 16 13 C -0.06 -0.12 9.97 22.39 0.22 0.10 16 14 C -0.07 -0.59 8.61 22.25 0.19 -0.40 16 15 C 0.33 6.00 4.82 22.29 0.11 6.11 16 16 F -0.07 -2.63 16.66 44.97 0.75 -1.89 16 17 F -0.22 -7.38 15.31 44.97 0.69 -6.69 16 18 F -0.11 -3.05 15.30 44.97 0.69 -2.36 16 19 F -0.22 -7.24 15.30 44.97 0.69 -6.55 16 20 F -0.25 -7.41 15.31 44.97 0.69 -6.72 16 21 C -0.09 -1.59 8.61 22.25 0.19 -1.40 16 22 C -0.08 -1.40 8.69 22.39 0.19 -1.20 16 23 C 0.16 5.86 6.20 86.53 0.54 6.39 16 24 H 0.09 2.16 8.14 -2.39 -0.02 2.14 16 25 H 0.05 1.70 8.10 -2.39 -0.02 1.68 16 26 H 0.03 1.32 8.14 -2.39 -0.02 1.30 16 27 H 0.04 1.66 7.58 -2.39 -0.02 1.64 16 28 H 0.11 2.52 7.85 -2.39 -0.02 2.51 16 29 H 0.12 0.90 6.78 -2.39 -0.02 0.88 16 30 H 0.12 1.15 8.14 -2.39 -0.02 1.13 16 31 H 0.44 1.44 7.14 -92.70 -0.66 0.78 16 32 H 0.24 -2.05 8.06 -2.91 -0.02 -2.07 16 33 H 0.20 0.87 7.39 -2.91 -0.02 0.85 16 34 H 0.17 3.32 7.39 -2.91 -0.02 3.29 16 35 H 0.17 3.84 6.23 -2.91 -0.02 3.82 16 36 H 0.09 2.81 7.68 -2.39 -0.02 2.79 16 37 H 0.03 1.26 7.46 -2.39 -0.02 1.25 16 Total: -1.00 -105.56 330.60 3.73 -101.83 By element: Atomic # 1 Polarization: 22.90 SS G_CDS: -0.91 Total: 21.99 kcal Atomic # 6 Polarization: 47.22 SS G_CDS: 4.95 Total: 52.17 kcal Atomic # 7 Polarization: -24.77 SS G_CDS: -4.40 Total: -29.18 kcal Atomic # 8 Polarization: -123.21 SS G_CDS: 0.60 Total: -122.61 kcal Atomic # 9 Polarization: -27.71 SS G_CDS: 3.50 Total: -24.20 kcal Total: -105.56 3.73 -101.83 kcal The number of atoms in the molecule is 37 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. REAL300013477270.mol2 38 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 324.971 kcal (2) G-P(sol) polarization free energy of solvation -105.564 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 219.408 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) -101.833 kcal (6) G-S(sol) free energy of system = (1) + (5) 223.138 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 37.77 seconds