Wall clock time and date at job start Tue Jan 14 2020 13:23:04 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 1.21924 * 120.00375 * 2 1 4 4 C 1.50703 * 120.00228 * 179.71673 * 2 1 3 5 5 C 1.53006 * 109.46621 * 353.93538 * 4 2 1 6 6 N 1.46491 * 112.85227 * 307.88335 * 5 4 2 7 7 C 1.34779 * 120.00071 * 301.28338 * 6 5 4 8 8 O 1.21582 * 119.99822 * 354.76338 * 7 6 5 9 9 N 1.34781 * 119.99641 * 174.76044 * 7 6 5 10 10 C 1.39947 * 119.99333 * 184.36565 * 9 7 6 11 11 C 1.38847 * 120.07341 * 33.79538 * 10 9 7 12 12 C 1.38137 * 119.93209 * 179.97438 * 11 10 9 13 13 C 1.38264 * 120.06649 * 0.02562 * 12 11 10 14 14 C 1.38299 * 120.14084 * 0.02562 * 13 12 11 15 Xx 1.80999 * 119.96359 * 179.97438 * 14 13 12 16 15 F 8.89570 * 122.45548 * 103.94245 * 6 1 2 17 16 F 1.60998 * 90.00135 * 315.00424 * 15 14 13 18 17 F 1.61000 * 90.00146 * 135.00215 * 15 14 13 19 18 F 1.61004 * 89.99714 * 45.00254 * 15 14 13 20 19 F 1.60996 * 90.00072 * 225.00246 * 15 14 13 21 20 C 1.38090 * 120.07352 * 359.70366 * 14 13 12 22 21 C 1.53782 * 113.61296 * 79.19255 * 5 4 2 23 22 C 1.53780 * 87.08431 * 139.97767 * 22 5 4 24 23 C 1.53781 * 87.07994 * 334.56935 * 23 22 5 25 24 H 1.08993 * 109.46828 * 113.93274 * 4 2 1 26 25 H 1.08993 * 109.47217 * 233.94103 * 4 2 1 27 26 H 0.96999 * 120.00131 * 121.28091 * 6 5 4 28 27 H 0.96995 * 120.00406 * 4.36813 * 9 7 6 29 28 H 1.07999 * 120.02852 * 359.94783 * 11 10 9 30 29 H 1.07995 * 119.96152 * 179.97438 * 12 11 10 31 30 H 1.07995 * 119.92486 * 179.97438 * 13 12 11 32 31 H 1.07995 * 120.04012 * 180.02562 * 21 14 13 33 32 H 1.09003 * 113.61234 * 254.52903 * 22 5 4 34 33 H 1.09004 * 113.61762 * 25.42793 * 22 5 4 35 34 H 1.09003 * 113.61600 * 89.11279 * 23 22 5 36 35 H 1.08999 * 113.61806 * 220.02138 * 23 22 5 37 36 H 1.09007 * 113.61202 * 270.88057 * 24 23 22 38 37 H 1.08997 * 113.61983 * 139.98348 * 24 23 22 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 1.0558 0.0000 4 6 1.9727 -1.3051 0.0065 5 6 0.9854 -2.4632 0.1646 6 7 0.0870 -2.2927 1.3091 7 6 0.5947 -2.1638 2.5510 8 8 1.7906 -2.2841 2.7343 9 7 -0.2233 -1.9015 3.5895 10 6 0.3124 -1.6772 4.8628 11 6 1.5404 -1.0439 4.9992 12 6 2.0662 -0.8235 6.2574 13 6 1.3712 -1.2333 7.3802 14 6 0.1482 -1.8653 7.2476 15 9 -1.5633 -2.8754 10.0309 16 9 0.6024 -3.0026 9.3377 17 9 -2.1170 -1.7983 8.1036 18 9 -0.4496 -0.9851 9.4238 19 9 -1.0649 -3.8157 8.0174 20 6 -0.3854 -2.0836 5.9928 21 6 0.2609 -2.8374 -1.1392 22 6 0.4305 -4.3070 -0.7195 23 6 1.6473 -3.8499 0.1023 24 1 2.5154 -1.4159 -0.9323 25 1 2.6782 -1.3132 0.8372 26 1 -0.8732 -2.2725 1.1732 27 1 -1.1833 -1.8683 3.4544 28 1 2.0841 -0.7244 4.1225 29 1 3.0216 -0.3313 6.3641 30 1 1.7846 -1.0602 8.3628 31 1 -1.3407 -2.5768 5.8899 32 1 -0.7782 -2.5094 -1.1709 33 1 0.8167 -2.5733 -2.0390 34 1 -0.3907 -4.6847 -0.1103 35 1 0.6859 -4.9705 -1.5457 36 1 2.5823 -3.8627 -0.4580 37 1 1.7276 -4.3394 1.0728 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013493700.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 13:23:04 Heat of formation + Delta-G solvation = 239.555151 kcal Electronic energy + Delta-G solvation = -32777.536765 eV Core-core repulsion = 27143.593748 eV Total energy + Delta-G solvation = -5633.943017 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 341.106 amu Computer time = 39.62 seconds Orbital eigenvalues (eV) -44.31924 -44.17460 -44.11506 -44.01574 -43.46286 -42.30446 -41.07600 -39.57669 -38.78095 -36.13748 -34.75069 -34.22988 -32.54080 -31.21889 -30.35393 -26.61013 -25.12344 -24.25940 -23.77864 -22.01252 -20.34155 -20.10309 -19.54211 -18.69371 -17.78403 -17.16816 -16.76886 -16.45279 -16.04451 -15.96097 -15.67807 -15.49971 -15.36050 -15.23774 -15.15167 -15.06352 -14.91624 -14.69448 -14.22809 -14.12844 -14.08495 -14.04596 -13.96153 -13.83884 -13.62126 -13.56151 -13.54234 -13.32238 -13.26653 -13.04800 -12.52998 -12.22966 -12.02704 -11.84063 -11.78385 -11.69849 -11.45323 -11.33748 -10.96691 -10.77376 -10.20886 -10.14862 -10.05747 -9.73227 -9.27476 -5.19088 -4.73249 -3.21140 -0.69739 -0.51440 1.24339 1.74961 2.14621 2.77270 2.89660 3.17398 3.20614 3.28563 3.57664 3.61012 3.67683 3.75381 3.96709 4.06053 4.14644 4.39890 4.54618 4.63301 4.68110 4.74615 4.84289 4.86997 4.87263 4.91365 5.01474 5.13306 5.18408 5.18722 5.24048 5.41508 5.65163 5.79896 6.82338 7.33890 8.15461 8.49778 Molecular weight = 341.11amu Principal moments of inertia in cm(-1) A = 0.018729 B = 0.003093 C = 0.002926 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1494.638301 B = 9050.191077 C = 9567.660685 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.705 6.705 2 C 0.477 3.523 3 O -0.762 6.762 4 C -0.174 4.174 5 C 0.183 3.817 6 N -0.680 5.680 7 C 0.704 3.296 8 O -0.592 6.592 9 N -0.671 5.671 10 C 0.238 3.762 11 C -0.114 4.114 12 C -0.004 4.004 13 C -0.116 4.116 14 C 0.358 3.642 15 F -0.220 7.220 16 F -0.148 7.148 17 F -0.171 7.171 18 F -0.155 7.155 19 F -0.164 7.164 20 C -0.152 4.152 21 C -0.128 4.128 22 C -0.118 4.118 23 C -0.133 4.133 24 H 0.077 0.923 25 H 0.065 0.935 26 H 0.408 0.592 27 H 0.429 0.571 28 H 0.158 0.842 29 H 0.229 0.771 30 H 0.199 0.801 31 H 0.188 0.812 32 H 0.069 0.931 33 H 0.087 0.913 34 H 0.090 0.910 35 H 0.091 0.909 36 H 0.093 0.907 37 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.321 -9.363 6.966 11.745 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 -0.622 6.622 2 C 0.316 3.684 3 O -0.683 6.683 4 C -0.214 4.214 5 C 0.096 3.904 6 N -0.331 5.331 7 C 0.405 3.595 8 O -0.471 6.471 9 N -0.318 5.318 10 C 0.139 3.861 11 C -0.134 4.134 12 C -0.021 4.021 13 C -0.135 4.135 14 C 0.352 3.648 15 F -0.220 7.220 16 F -0.147 7.147 17 F -0.170 7.170 18 F -0.153 7.153 19 F -0.163 7.163 20 C -0.172 4.172 21 C -0.166 4.166 22 C -0.155 4.155 23 C -0.172 4.172 24 H 0.095 0.905 25 H 0.084 0.916 26 H 0.244 0.756 27 H 0.269 0.731 28 H 0.176 0.824 29 H 0.246 0.754 30 H 0.216 0.784 31 H 0.205 0.795 32 H 0.087 0.913 33 H 0.105 0.895 34 H 0.108 0.892 35 H 0.109 0.891 36 H 0.111 0.889 37 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges 2.151 -9.129 6.893 11.640 hybrid contribution -1.713 -0.122 0.865 1.923 sum 0.438 -9.252 7.758 12.082 Atomic orbital electron populations 1.90493 1.18449 1.91353 1.61861 1.19021 0.86578 0.87740 0.75015 1.90589 1.74951 1.38093 1.64678 1.22606 0.99751 0.97312 1.01779 1.20917 0.90343 0.93086 0.86087 1.44405 1.10391 1.74924 1.03388 1.15929 0.84988 0.77689 0.80930 1.90879 1.14023 1.58212 1.83991 1.42579 1.11748 1.73060 1.04461 1.16931 0.93260 0.94257 0.81625 1.22075 0.94830 0.95507 1.00993 1.21752 0.99684 0.95698 0.84990 1.22182 0.89622 0.97305 1.04347 1.27093 0.80938 1.02959 0.53779 2.00000 1.54749 1.89454 1.77769 1.99920 1.28852 1.96507 1.89418 1.99919 1.59120 1.99755 1.58177 1.99917 1.60630 1.66756 1.88042 1.99919 1.80934 1.78324 1.57082 1.21091 1.06690 1.05080 0.84379 1.23143 1.01024 0.96814 0.95655 1.22809 0.97659 0.95039 1.00011 1.23291 0.98890 0.94100 1.00906 0.90506 0.91635 0.75579 0.73146 0.82419 0.75438 0.78426 0.79476 0.91276 0.89460 0.89188 0.89076 0.88860 0.91561 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 805. 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 -0.71 -42.83 15.79 19.07 0.30 -42.53 16 2 C 0.48 28.71 7.82 71.24 0.56 29.27 16 3 O -0.76 -53.54 18.00 19.04 0.34 -53.19 16 4 C -0.17 -7.97 4.92 29.85 0.15 -7.82 16 5 C 0.18 6.33 0.25 4.13 0.00 6.33 16 6 N -0.68 -21.73 3.79 -435.60 -1.65 -23.38 16 7 C 0.70 22.03 7.90 179.05 1.42 23.44 16 8 O -0.59 -21.16 12.08 -3.97 -0.05 -21.20 16 9 N -0.67 -15.27 5.35 -317.17 -1.70 -16.97 16 10 C 0.24 4.79 6.28 38.15 0.24 5.03 16 11 C -0.11 -2.17 8.66 22.39 0.19 -1.98 16 12 C 0.00 -0.04 10.04 22.25 0.22 0.18 16 13 C -0.12 -1.53 8.62 22.29 0.19 -1.34 16 14 C 0.36 7.32 4.82 22.25 0.11 7.42 16 15 F -0.22 -9.00 16.66 44.97 0.75 -8.26 16 16 F -0.15 -4.61 15.31 44.97 0.69 -3.92 16 17 F -0.17 -5.69 15.30 44.97 0.69 -5.00 16 18 F -0.15 -4.85 15.31 44.97 0.69 -4.16 16 19 F -0.16 -5.43 15.32 44.97 0.69 -4.74 16 20 C -0.15 -2.79 8.53 22.39 0.19 -2.60 16 21 C -0.13 -3.78 7.02 31.12 0.22 -3.56 16 22 C -0.12 -2.53 7.99 31.12 0.25 -2.28 16 23 C -0.13 -3.58 7.08 31.12 0.22 -3.36 16 24 H 0.08 3.29 8.01 -2.39 -0.02 3.27 16 25 H 0.07 3.11 6.79 -2.39 -0.02 3.10 16 26 H 0.41 11.40 8.65 -92.71 -0.80 10.60 16 27 H 0.43 7.26 8.83 -92.71 -0.82 6.44 16 28 H 0.16 4.02 6.42 -2.91 -0.02 4.00 16 29 H 0.23 0.43 8.06 -2.91 -0.02 0.41 16 30 H 0.20 1.89 7.39 -2.91 -0.02 1.86 16 31 H 0.19 3.13 7.39 -2.91 -0.02 3.11 16 32 H 0.07 2.11 8.10 -2.39 -0.02 2.09 16 33 H 0.09 2.58 8.01 -2.39 -0.02 2.56 16 34 H 0.09 1.70 8.14 -2.39 -0.02 1.68 16 35 H 0.09 1.56 8.14 -2.39 -0.02 1.54 16 36 H 0.09 2.36 8.10 -2.38 -0.02 2.34 16 37 H 0.07 1.83 7.83 -2.39 -0.02 1.81 16 Total: -1.00 -92.68 332.68 2.85 -89.83 By element: Atomic # 1 Polarization: 46.66 SS G_CDS: -1.86 Total: 44.80 kcal Atomic # 6 Polarization: 44.77 SS G_CDS: 3.95 Total: 48.73 kcal Atomic # 7 Polarization: -37.00 SS G_CDS: -3.35 Total: -40.35 kcal Atomic # 8 Polarization: -117.53 SS G_CDS: 0.60 Total: -116.93 kcal Atomic # 9 Polarization: -29.59 SS G_CDS: 3.50 Total: -26.08 kcal Total: -92.68 2.85 -89.83 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. REAL300013493700.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 329.387 kcal (2) G-P(sol) polarization free energy of solvation -92.680 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 236.707 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.848 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -89.832 kcal (6) G-S(sol) free energy of system = (1) + (5) 239.555 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.62 seconds