Wall clock time and date at job start Tue Jan 14 2020 12:10:53 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 7 6 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 8 7 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 9 8 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46497 * 119.99525 * 0.02562 * 10 2 1 12 11 C 1.53954 * 113.74092 * 108.32251 * 11 10 2 13 12 N 1.47582 * 86.11322 * 90.73739 * 12 11 10 14 13 C 1.34781 * 134.49086 * 204.63794 * 13 12 11 15 14 O 1.21290 * 119.99871 * 0.02562 * 14 13 12 16 15 C 1.50693 * 120.00063 * 180.02562 * 14 13 12 17 16 S 1.81004 * 109.46930 * 180.02562 * 16 14 13 18 17 C 1.76206 * 99.99652 * 180.02562 * 17 16 14 19 18 N 1.30183 * 125.68136 * 0.30516 * 18 17 16 20 19 N 1.40168 * 108.03133 * 179.97438 * 19 18 17 21 20 C 1.34900 * 107.41340 * 0.02562 * 20 19 18 22 21 O 1.21826 * 126.21426 * 179.97438 * 21 20 19 23 22 N 1.34794 * 107.57461 * 359.72420 * 21 20 19 24 23 C 1.47574 * 91.01804 * 24.64183 * 13 12 11 25 24 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 26 25 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 27 26 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 28 27 H 1.09000 * 112.95151 * 336.59081 * 11 10 2 29 28 H 1.09001 * 113.76812 * 205.03823 * 12 11 10 30 29 H 1.08992 * 113.77089 * 336.43767 * 12 11 10 31 30 H 1.09000 * 109.47269 * 299.99684 * 16 14 13 32 31 H 1.08998 * 109.47228 * 60.00276 * 16 14 13 33 32 H 0.97000 * 126.28768 * 179.97438 * 20 19 18 34 33 H 1.08998 * 113.76825 * 221.05974 * 24 13 12 35 34 H 1.09005 * 113.77330 * 89.66127 * 24 13 12 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 -0.0757 1.9413 1.1376 6 9 1.6557 3.4205 -1.1390 7 9 1.6549 3.4209 1.1379 8 9 -0.0747 1.9407 -1.1394 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 6 1.2286 -3.2003 -1.3230 12 7 2.4233 -3.8611 -0.7624 13 6 3.5098 -4.4564 -1.2931 14 8 3.6389 -4.5203 -2.4974 15 6 4.5643 -5.0425 -0.3901 16 16 5.8860 -5.7636 -1.3948 17 6 6.9489 -6.3577 -0.1213 18 7 6.7327 -6.2537 1.1583 19 7 7.8092 -6.8493 1.8300 20 6 8.6662 -7.3064 0.8938 21 8 9.7189 -7.8831 1.1020 22 7 8.1435 -7.0141 -0.3138 23 6 1.9503 -3.6084 0.6125 24 1 2.5930 1.3630 0.8901 25 1 2.5930 1.3630 -0.8899 26 1 2.8568 -1.1670 0.0053 27 1 0.1440 -2.3415 0.4092 28 1 0.3899 -3.8764 -1.4892 29 1 1.4409 -2.5645 -2.1824 30 1 4.9772 -4.2577 0.2436 31 1 4.1185 -5.8168 0.2343 32 1 7.9182 -6.9191 2.7913 33 1 2.7387 -3.2983 1.2982 34 1 1.3236 -4.4044 1.0148 RHF calculation, no. of doubly occupied orbitals= 66 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300024859934.mol2 35 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 12:10:53 Heat of formation + Delta-G solvation = 293.910220 kcal Electronic energy + Delta-G solvation = -31863.632392 eV Core-core repulsion = 25969.383283 eV Total energy + Delta-G solvation = -5894.249110 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.064 amu Computer time = 28.78 seconds Orbital eigenvalues (eV) -44.27804 -44.03392 -43.99738 -43.82757 -43.31960 -41.89210 -41.57988 -40.57775 -38.87543 -37.32438 -35.25886 -32.35027 -32.24859 -31.00808 -30.06139 -28.64902 -27.14310 -23.45130 -23.07909 -22.07554 -21.64252 -20.10655 -19.00300 -18.66146 -18.09896 -17.57450 -17.36070 -17.19375 -16.79005 -16.36660 -16.32258 -15.77714 -15.58892 -15.22534 -14.99545 -14.95152 -14.72575 -14.50537 -14.40917 -14.11410 -14.08482 -13.99055 -13.82424 -13.73945 -13.68728 -13.64773 -13.41861 -13.40596 -13.38069 -13.29619 -12.99904 -12.94158 -12.34999 -12.09859 -11.70432 -11.56067 -11.52998 -11.21360 -11.02727 -10.83596 -10.69799 -10.51408 -10.20084 -9.86357 -8.93205 -8.36756 -5.04279 -4.59594 -2.84050 0.32290 0.92615 1.14649 1.22088 1.45113 1.54678 1.81629 2.66470 2.80527 2.88484 3.11149 3.15217 3.25030 3.30956 3.85845 4.06127 4.28549 4.39422 4.47816 4.54828 4.67515 4.69961 4.77685 4.82638 5.19464 5.36507 5.93848 5.96587 6.40652 6.47402 6.64509 6.96688 7.74328 7.92659 Molecular weight = 364.06amu Principal moments of inertia in cm(-1) A = 0.016820 B = 0.001941 C = 0.001857 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1664.325546 B =14424.563671 C =15073.276985 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.500 6.500 2 C 0.467 3.533 3 C 0.368 3.632 4 F -0.225 7.225 5 F -0.126 7.126 6 F -0.186 7.186 7 F -0.180 7.180 8 F -0.132 7.132 9 N -0.679 5.679 10 C 0.125 3.875 11 C 0.092 3.908 12 N -0.644 5.644 13 C 0.563 3.437 14 O -0.564 6.564 15 C -0.133 4.133 16 S 0.049 5.951 17 C 0.193 3.807 18 N -0.372 5.372 19 N -0.574 5.574 20 C 0.555 3.445 21 O -0.688 6.688 22 N -0.694 5.694 23 C 0.100 3.900 24 H 0.247 0.753 25 H 0.239 0.761 26 H 0.429 0.571 27 H 0.141 0.859 28 H 0.114 0.886 29 H 0.081 0.919 30 H 0.138 0.862 31 H 0.127 0.873 32 H 0.420 0.580 33 H 0.117 0.883 34 H 0.131 0.869 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -19.649 16.719 3.085 25.983 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 -0.372 6.372 2 C 0.250 3.750 3 C 0.325 3.675 4 F -0.225 7.225 5 F -0.125 7.125 6 F -0.185 7.185 7 F -0.179 7.179 8 F -0.130 7.130 9 N -0.334 5.334 10 C 0.020 3.980 11 C -0.031 4.031 12 N -0.381 5.381 13 C 0.351 3.649 14 O -0.443 6.443 15 C -0.284 4.284 16 S 0.273 5.727 17 C -0.199 4.199 18 N -0.215 5.215 19 N -0.324 5.324 20 C 0.246 3.754 21 O -0.575 6.575 22 N -0.468 5.468 23 C -0.021 4.021 24 H 0.263 0.737 25 H 0.256 0.744 26 H 0.268 0.732 27 H 0.158 0.842 28 H 0.132 0.868 29 H 0.100 0.900 30 H 0.156 0.844 31 H 0.145 0.855 32 H 0.264 0.736 33 H 0.136 0.864 34 H 0.149 0.851 Dipole moment (debyes) X Y Z Total from point charges -19.785 16.266 1.273 25.645 hybrid contribution 0.504 0.059 2.015 2.078 sum -19.281 16.325 3.288 25.477 Atomic orbital electron populations 1.91119 1.13968 1.86421 1.45714 1.20479 0.89570 0.85482 0.79469 1.32775 0.62599 0.54859 1.17279 2.00000 1.99961 1.99951 1.22567 1.99910 1.97742 1.92046 1.22801 1.99920 1.89746 1.97843 1.30970 1.99918 1.88929 1.97825 1.31261 1.99912 1.97702 1.92937 1.22497 1.45156 1.11639 1.02138 1.74498 1.22547 0.98474 0.81106 0.95889 1.23938 0.86599 0.94149 0.98384 1.50099 1.19075 1.57431 1.11457 1.19284 0.81890 0.76554 0.87191 1.90774 1.78336 1.58596 1.16625 1.23520 0.96750 1.05950 1.02210 1.85891 1.15063 1.69920 1.01779 1.26752 0.97640 0.99688 0.95829 1.76805 1.11734 1.28818 1.04094 1.48414 1.19522 1.55340 1.09133 1.19709 0.86180 0.84719 0.84801 1.90642 1.26543 1.55263 1.85075 1.74250 1.13502 1.36560 1.22449 1.24026 0.98224 0.95523 0.84346 0.73653 0.74405 0.73191 0.84162 0.86812 0.90037 0.84406 0.85504 0.73612 0.86439 0.85109 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 645. 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 -0.50 -6.55 12.06 -3.04 -0.04 -6.58 16 2 C 0.47 0.45 7.15 87.66 0.63 1.08 16 3 C 0.37 -1.52 5.47 71.24 0.39 -1.13 16 4 F -0.22 -7.44 16.66 44.97 0.75 -6.69 16 5 F -0.13 -2.76 13.70 44.97 0.62 -2.15 16 6 F -0.19 -3.55 15.88 44.97 0.71 -2.84 16 7 F -0.18 -3.29 15.87 44.97 0.71 -2.58 16 8 F -0.13 -3.02 13.72 44.97 0.62 -2.40 16 9 N -0.68 2.81 5.36 -447.37 -2.40 0.41 16 10 C 0.12 -0.09 4.43 46.75 0.21 0.12 16 11 C 0.09 0.47 8.64 86.48 0.75 1.22 16 12 N -0.64 -5.60 3.61 -837.16 -3.02 -8.62 16 13 C 0.56 11.04 8.07 87.65 0.71 11.75 16 14 O -0.56 -16.54 16.59 -3.06 -0.05 -16.59 16 15 C -0.13 -2.96 5.42 71.23 0.39 -2.57 16 16 S 0.05 1.78 21.45 -56.49 -1.21 0.57 16 17 C 0.19 9.34 8.33 179.50 1.49 10.83 16 18 N -0.37 -16.90 11.98 -56.73 -0.68 -17.58 16 19 N -0.57 -28.83 7.39 -184.37 -1.36 -30.20 16 20 C 0.55 34.10 9.41 179.01 1.68 35.78 16 21 O -0.69 -46.66 18.06 -4.75 -0.09 -46.75 16 22 N -0.69 -41.60 11.63 -323.75 -3.77 -45.37 16 23 C 0.10 -0.07 8.36 86.48 0.72 0.66 16 24 H 0.25 -4.00 7.65 -2.38 -0.02 -4.01 16 25 H 0.24 -3.49 7.65 -2.39 -0.02 -3.51 16 26 H 0.43 -4.35 8.75 -92.71 -0.81 -5.16 16 27 H 0.14 -0.06 7.46 -2.39 -0.02 -0.08 16 28 H 0.11 0.42 8.14 -2.39 -0.02 0.40 16 29 H 0.08 0.62 8.14 -2.39 -0.02 0.60 16 30 H 0.14 2.47 8.14 -2.40 -0.02 2.45 16 31 H 0.13 2.66 8.14 -2.40 -0.02 2.64 16 32 H 0.42 17.93 8.96 -213.28 -1.91 16.02 16 33 H 0.12 -0.47 8.14 -2.39 -0.02 -0.48 16 34 H 0.13 -0.41 8.14 -2.38 -0.02 -0.43 16 Total: -1.00 -116.07 338.58 -5.13 -121.20 By element: Atomic # 1 Polarization: 11.32 SS G_CDS: -2.89 Total: 8.43 kcal Atomic # 6 Polarization: 50.76 SS G_CDS: 6.97 Total: 57.73 kcal Atomic # 7 Polarization: -90.12 SS G_CDS: -11.23 Total: -101.35 kcal Atomic # 8 Polarization: -69.75 SS G_CDS: -0.17 Total: -69.93 kcal Atomic # 9 Polarization: -20.06 SS G_CDS: 3.41 Total: -16.65 kcal Atomic # 16 Polarization: 1.78 SS G_CDS: -1.21 Total: 0.57 kcal Total: -116.07 -5.13 -121.20 kcal The number of atoms in the molecule is 34 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. REAL300024859934.mol2 35 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 415.107 kcal (2) G-P(sol) polarization free energy of solvation -116.067 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 299.039 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.129 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -121.196 kcal (6) G-S(sol) free energy of system = (1) + (5) 293.910 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.78 seconds