Wall clock time and date at job start Tue Jan 14 2020 13:01:18 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 O 2 2 C 1.21914 * 1 3 3 O 1.21925 * 120.00276 * 2 1 4 4 C 1.50708 * 119.99937 * 179.72450 * 2 1 3 5 5 C 1.52999 * 109.47044 * 29.99602 * 4 2 1 6 6 C 1.52997 * 109.47185 * 179.97438 * 5 4 2 7 7 C 1.52999 * 109.47342 * 300.00817 * 6 5 4 8 8 N 1.46503 * 109.46712 * 299.99617 * 7 6 5 9 9 C 1.34783 * 119.99949 * 205.00347 * 8 7 6 10 10 O 1.21587 * 119.99510 * 359.97438 * 9 8 7 11 11 N 1.34768 * 120.00058 * 180.02562 * 9 8 7 12 12 C 1.39940 * 120.00163 * 175.36243 * 11 9 8 13 13 C 1.38850 * 120.06806 * 35.34415 * 12 11 9 14 14 C 1.38138 * 119.93076 * 179.97438 * 13 12 11 15 15 C 1.38258 * 120.06890 * 0.02562 * 14 13 12 16 16 C 1.38305 * 120.14055 * 0.02562 * 15 14 13 17 Xx 1.81008 * 119.96576 * 179.97438 * 16 15 14 18 17 F 8.83840 * 118.66442 * 276.79510 * 8 1 2 19 18 F 1.61008 * 89.99696 * 314.99806 * 17 16 15 20 19 F 1.60997 * 89.99845 * 134.99762 * 17 16 15 21 20 F 1.60996 * 89.99931 * 44.99581 * 17 16 15 22 21 F 1.61002 * 89.99853 * 224.99980 * 17 16 15 23 22 C 1.38094 * 120.07236 * 359.69699 * 16 15 14 24 23 C 1.52993 * 109.47373 * 59.99305 * 7 6 5 25 24 C 1.52991 * 109.47736 * 300.00455 * 24 7 6 26 25 H 1.08996 * 109.46591 * 270.00165 * 4 2 1 27 26 H 1.09001 * 109.47562 * 300.00799 * 5 4 2 28 27 H 1.09010 * 109.46889 * 60.00233 * 5 4 2 29 28 H 1.08999 * 109.46801 * 60.00887 * 6 5 4 30 29 H 1.09002 * 109.47005 * 179.97438 * 6 5 4 31 30 H 1.08994 * 109.47050 * 180.02562 * 7 6 5 32 31 H 0.96999 * 120.00091 * 25.00107 * 8 7 6 33 32 H 0.97006 * 120.00260 * 355.35550 * 11 9 8 34 33 H 1.08000 * 120.03317 * 359.94883 * 13 12 11 35 34 H 1.08001 * 119.96742 * 179.97438 * 14 13 12 36 35 H 1.08002 * 119.93065 * 179.97438 * 15 14 13 37 36 H 1.07998 * 120.03777 * 180.02562 * 23 16 15 38 37 H 1.09001 * 109.46806 * 60.00542 * 24 7 6 39 38 H 1.09001 * 109.47288 * 179.97438 * 24 7 6 40 39 H 1.09001 * 109.47044 * 299.99941 * 25 24 7 41 40 H 1.08997 * 109.47665 * 180.02562 * 25 24 7 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3052 0.0063 5 6 1.1457 -2.3749 -0.7097 6 6 1.9109 -3.6997 -0.7040 7 6 3.2476 -3.5199 -1.4263 8 7 3.0029 -3.1034 -2.8094 9 6 3.9209 -3.3590 -3.7627 10 8 4.9522 -3.9349 -3.4745 11 7 3.6961 -2.9754 -5.0349 12 6 4.6887 -3.1532 -6.0051 13 6 5.5177 -4.2661 -5.9565 14 6 6.4962 -4.4390 -6.9160 15 6 6.6510 -3.5053 -7.9238 16 6 5.8275 -2.3952 -7.9745 17 9 6.2197 -0.0925 -10.4713 18 9 7.6297 -1.2111 -9.0784 19 9 4.4399 -1.1396 -9.5127 20 9 6.1550 -2.3642 -10.3745 21 9 5.9146 0.0136 -8.2165 22 6 4.8437 -2.2194 -7.0215 23 6 4.0744 -2.4501 -0.7103 24 6 3.3093 -1.1253 -0.7161 25 1 2.1542 -1.6148 1.0354 26 1 0.1933 -2.5027 -0.1954 27 1 0.9640 -2.0652 -1.7390 28 1 2.0929 -4.0097 0.3251 29 1 1.3216 -4.4620 -1.2137 30 1 3.7925 -4.4638 -1.4226 31 1 2.1803 -2.6436 -3.0392 32 1 2.8461 -2.5761 -5.2781 33 1 5.3978 -4.9954 -5.1690 34 1 7.1416 -5.3042 -6.8785 35 1 7.4170 -3.6425 -8.6726 36 1 4.2007 -1.3526 -7.0618 37 1 4.2565 -2.7601 0.3187 38 1 5.0269 -2.3223 -1.2247 39 1 3.1273 -0.8154 -1.7452 40 1 3.8986 -0.3631 -0.2064 RHF calculation, no. of doubly occupied orbitals= 68 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013493685.mol2 41 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 13:01:18 Heat of formation + Delta-G solvation = 197.131793 kcal Electronic energy + Delta-G solvation = -34292.765949 eV Core-core repulsion = 28501.445698 eV Total energy + Delta-G solvation = -5791.320251 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 52.28 seconds Orbital eigenvalues (eV) -44.34086 -44.20293 -44.12309 -44.02570 -43.48221 -42.24308 -40.91272 -39.98160 -38.46447 -36.15742 -34.94472 -34.70383 -32.50706 -31.65434 -31.55376 -30.11094 -24.95493 -24.20965 -23.98945 -23.43826 -22.16799 -20.58543 -19.99088 -19.59536 -18.73033 -17.84448 -17.19403 -16.89448 -16.51202 -16.41639 -16.03820 -15.78535 -15.42525 -15.28305 -15.22887 -15.12227 -14.98034 -14.88811 -14.71149 -14.63804 -14.21690 -14.12435 -14.10593 -13.98764 -13.96618 -13.85845 -13.62895 -13.55475 -13.54123 -13.26193 -13.21833 -13.06798 -12.92823 -12.25371 -12.12748 -12.00883 -11.86603 -11.79164 -11.45502 -11.35320 -11.32239 -11.09898 -10.74208 -10.32894 -10.24441 -10.19219 -9.72025 -9.39537 -5.21025 -4.74960 -3.13592 -0.65509 -0.48747 1.23642 1.73192 2.13570 2.76520 2.90290 3.07283 3.20360 3.32557 3.66511 3.68940 3.78007 3.84803 3.92165 4.16868 4.28358 4.33677 4.44860 4.48786 4.54600 4.57065 4.58758 4.71467 4.80329 4.85917 4.93346 5.01531 5.11438 5.16434 5.22677 5.28244 5.28699 5.48545 5.53423 5.57126 5.68051 6.70280 7.24158 8.06991 8.37622 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.014493 B = 0.002585 C = 0.002344 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1931.460717 B =10829.484015 C =11943.719887 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.740 6.740 2 C 0.464 3.536 3 O -0.746 6.746 4 C -0.142 4.142 5 C -0.088 4.088 6 C -0.112 4.112 7 C 0.172 3.828 8 N -0.720 5.720 9 C 0.711 3.289 10 O -0.587 6.587 11 N -0.674 5.674 12 C 0.233 3.767 13 C -0.098 4.098 14 C -0.005 4.005 15 C -0.119 4.119 16 C 0.350 3.650 17 F -0.221 7.221 18 F -0.149 7.149 19 F -0.172 7.172 20 F -0.151 7.151 21 F -0.171 7.171 22 C -0.161 4.161 23 C -0.121 4.121 24 C -0.082 4.082 25 H 0.074 0.926 26 H 0.051 0.949 27 H 0.049 0.951 28 H 0.094 0.906 29 H 0.097 0.903 30 H 0.113 0.887 31 H 0.406 0.594 32 H 0.429 0.571 33 H 0.190 0.810 34 H 0.235 0.765 35 H 0.194 0.806 36 H 0.176 0.824 37 H 0.086 0.914 38 H 0.065 0.935 39 H 0.040 0.960 40 H 0.034 0.966 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.991 -24.359 -12.594 29.929 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 -0.659 6.659 2 C 0.304 3.696 3 O -0.665 6.665 4 C -0.162 4.162 5 C -0.126 4.126 6 C -0.150 4.150 7 C 0.067 3.933 8 N -0.374 5.374 9 C 0.411 3.589 10 O -0.466 6.466 11 N -0.322 5.322 12 C 0.135 3.865 13 C -0.118 4.118 14 C -0.023 4.023 15 C -0.138 4.138 16 C 0.344 3.656 17 F -0.221 7.221 18 F -0.148 7.148 19 F -0.171 7.171 20 F -0.149 7.149 21 F -0.170 7.170 22 C -0.182 4.182 23 C -0.159 4.159 24 C -0.120 4.120 25 H 0.092 0.908 26 H 0.069 0.931 27 H 0.067 0.933 28 H 0.112 0.888 29 H 0.115 0.885 30 H 0.131 0.869 31 H 0.242 0.758 32 H 0.268 0.732 33 H 0.206 0.794 34 H 0.251 0.749 35 H 0.210 0.790 36 H 0.193 0.807 37 H 0.105 0.895 38 H 0.084 0.916 39 H 0.059 0.941 40 H 0.053 0.947 Dipole moment (debyes) X Y Z Total from point charges 12.606 -24.537 -12.143 30.140 hybrid contribution -1.097 2.693 -1.130 3.119 sum 11.509 -21.844 -13.273 28.032 Atomic orbital electron populations 1.90551 1.20275 1.91746 1.63313 1.19544 0.86157 0.89094 0.74775 1.90569 1.74496 1.37990 1.63401 1.21884 0.96972 0.96904 1.00430 1.21190 0.98014 0.94192 0.99200 1.21849 0.94627 0.96074 1.02445 1.20948 0.96451 0.97770 0.78085 1.45373 1.21912 1.62073 1.08071 1.15808 0.83731 0.79346 0.79986 1.90905 1.26999 1.47574 1.81085 1.42612 1.17755 1.65404 1.06380 1.17006 0.92301 0.90040 0.87167 1.22305 0.94000 0.95823 0.99670 1.21927 0.97031 0.96582 0.86720 1.22295 1.01672 0.86856 1.02929 1.27202 1.02118 0.70696 0.65619 2.00000 1.57242 1.71861 1.92966 1.99919 1.41576 1.73825 1.99482 1.99921 1.34974 1.94486 1.87703 1.99916 1.78721 1.46323 1.89987 1.99922 1.72977 1.77264 1.66791 1.21258 1.01414 1.02676 0.92836 1.21943 0.98116 0.93926 1.01940 1.21082 0.94559 0.97592 0.98730 0.90810 0.93057 0.93252 0.88776 0.88503 0.86945 0.75757 0.73166 0.79353 0.74886 0.78959 0.80663 0.89550 0.91627 0.94101 0.94748 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 890. 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 -0.74 -51.82 17.07 19.08 0.33 -51.49 16 2 C 0.46 29.61 7.55 71.24 0.54 30.15 16 3 O -0.75 -53.46 17.08 19.04 0.33 -53.14 16 4 C -0.14 -6.26 2.65 -11.54 -0.03 -6.29 16 5 C -0.09 -2.98 4.63 30.59 0.14 -2.84 16 6 C -0.11 -2.30 5.61 30.59 0.17 -2.13 16 7 C 0.17 3.37 2.78 44.99 0.13 3.50 16 8 N -0.72 -12.94 4.24 -457.83 -1.94 -14.88 16 9 C 0.71 11.78 8.37 179.06 1.50 13.28 16 10 O -0.59 -11.59 13.46 -3.99 -0.05 -11.64 16 11 N -0.67 -7.54 5.34 -317.18 -1.69 -9.24 16 12 C 0.23 2.37 6.29 38.15 0.24 2.61 16 13 C -0.10 -0.54 8.70 22.39 0.19 -0.34 16 14 C -0.01 0.00 10.04 22.25 0.22 0.22 16 15 C -0.12 -0.82 8.62 22.29 0.19 -0.63 16 16 C 0.35 5.64 4.82 22.25 0.11 5.75 16 17 F -0.22 -8.96 16.65 44.97 0.75 -8.21 16 18 F -0.15 -4.43 15.31 44.97 0.69 -3.74 16 19 F -0.17 -5.46 15.30 44.97 0.69 -4.77 16 20 F -0.15 -4.28 15.30 44.97 0.69 -3.59 16 21 F -0.17 -5.77 15.32 44.97 0.69 -5.08 16 22 C -0.16 -2.19 8.54 22.39 0.19 -2.00 16 23 C -0.12 -3.11 5.60 30.59 0.17 -2.94 16 24 C -0.08 -3.12 4.64 30.59 0.14 -2.97 16 25 H 0.07 3.12 8.14 -2.39 -0.02 3.10 16 26 H 0.05 1.95 7.85 -2.39 -0.02 1.93 16 27 H 0.05 1.64 6.50 -2.38 -0.02 1.63 16 28 H 0.09 1.73 8.14 -2.39 -0.02 1.71 16 29 H 0.10 1.47 8.14 -2.39 -0.02 1.45 16 30 H 0.11 1.83 7.58 -2.39 -0.02 1.81 16 31 H 0.41 7.13 6.88 -92.71 -0.64 6.49 16 32 H 0.43 3.12 8.84 -92.70 -0.82 2.30 16 33 H 0.19 1.06 6.24 -2.91 -0.02 1.04 16 34 H 0.23 -2.18 8.06 -2.91 -0.02 -2.20 16 35 H 0.19 0.86 7.39 -2.91 -0.02 0.84 16 36 H 0.18 2.63 7.39 -2.91 -0.02 2.61 16 37 H 0.09 1.99 8.14 -2.39 -0.02 1.97 16 38 H 0.07 1.69 8.14 -2.39 -0.02 1.67 16 39 H 0.04 1.60 7.60 -2.39 -0.02 1.58 16 40 H 0.03 1.50 7.85 -2.39 -0.02 1.48 16 Total: -1.00 -103.64 346.81 2.64 -101.00 By element: Atomic # 1 Polarization: 31.15 SS G_CDS: -1.73 Total: 29.42 kcal Atomic # 6 Polarization: 31.46 SS G_CDS: 3.91 Total: 35.37 kcal Atomic # 7 Polarization: -20.49 SS G_CDS: -3.63 Total: -24.12 kcal Atomic # 8 Polarization: -116.87 SS G_CDS: 0.60 Total: -116.27 kcal Atomic # 9 Polarization: -28.90 SS G_CDS: 3.50 Total: -25.39 kcal Total: -103.64 2.64 -101.00 kcal The number of atoms in the molecule is 40 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. REAL300013493685.mol2 41 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 298.131 kcal (2) G-P(sol) polarization free energy of solvation -103.642 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 194.489 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.643 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.999 kcal (6) G-S(sol) free energy of system = (1) + (5) 197.132 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 52.28 seconds