Wall clock time and date at job start Mon Jan 13 2020 21:18:43 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 F 2 Xx 1.61002 * 1 3 2 F 1.60995 * 179.97438 * 2 1 4 3 F 1.60997 * 89.99692 * 0.44889 * 2 1 3 5 4 F 1.61004 * 90.00059 * 180.44894 * 2 1 3 6 5 F 1.60997 * 89.99820 * 90.44899 * 2 1 3 7 6 C 1.81000 * 89.99736 * 270.44929 * 2 1 3 8 7 C 1.38318 * 119.88412 * 315.26762 * 7 2 1 9 8 C 1.38014 * 120.12641 * 180.02562 * 8 7 2 10 9 C 1.39337 * 119.87725 * 359.97438 * 9 8 7 11 10 C 1.48406 * 120.11839 * 180.02562 * 10 9 8 12 11 C 1.39354 * 120.48429 * 0.27640 * 11 10 9 13 12 N 1.31769 * 120.85285 * 179.97438 * 12 11 10 14 13 C 1.31750 * 121.98320 * 0.02562 * 13 12 11 15 14 C 1.39358 * 120.86690 * 359.97438 * 14 13 12 16 15 C 1.48500 * 120.47736 * 179.97438 * 15 14 13 17 16 N 1.32842 * 126.66076 * 180.31478 * 16 15 14 18 17 N 1.28925 * 107.55578 * 179.97438 * 17 16 15 19 18 N 1.28738 * 109.10352 * 359.97438 * 18 17 16 20 19 N 1.28936 * 109.10545 * 359.72841 * 19 18 17 21 20 C 1.39488 * 119.05114 * 359.74512 * 15 14 13 22 21 C 1.39329 * 119.75700 * 359.97438 * 10 9 8 23 22 C 1.38016 * 119.88078 * 359.74978 * 22 10 9 24 23 H 1.08008 * 119.93458 * 0.02562 * 8 7 2 25 24 H 1.07998 * 120.06309 * 179.97438 * 9 8 7 26 25 H 1.08006 * 119.57111 * 359.95958 * 12 11 10 27 26 H 1.08001 * 119.56917 * 179.97438 * 14 13 12 28 27 H 1.07996 * 120.89938 * 179.97438 * 21 15 14 29 28 H 1.07998 * 120.05649 * 179.97438 * 22 10 9 30 29 H 1.08003 * 119.94149 * 180.02562 * 23 22 10 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 9 0.0000 0.0000 0.0000 2 9 3.2200 0.0007 0.0000 3 9 1.6099 -1.6099 -0.0126 4 9 1.6100 1.6100 0.0126 5 9 1.6100 0.0126 -1.6099 6 6 1.6099 -0.0142 1.8099 7 6 0.7579 0.8244 2.5057 8 6 0.7541 0.8181 3.8858 9 6 1.6103 -0.0356 4.5783 10 6 1.6102 -0.0472 6.0624 11 6 0.7529 0.7883 6.7758 12 7 0.7465 0.7835 8.0935 13 6 1.5408 -0.0015 8.7924 14 6 2.4289 -0.8679 8.1577 15 6 3.3208 -1.7485 8.9541 16 7 4.2125 -2.6115 8.4800 17 7 4.7801 -3.1781 9.4895 18 7 4.2789 -2.7032 10.5760 19 7 3.3868 -1.8210 10.2789 20 6 2.4646 -0.8995 6.7637 21 6 2.4657 -0.8790 3.8725 22 6 2.4572 -0.8686 2.4924 23 1 0.0944 1.4855 1.9678 24 1 0.0887 1.4736 4.4280 25 1 0.0854 1.4484 6.2418 26 1 1.5034 0.0268 9.8714 27 1 3.1414 -1.5592 6.2411 28 1 3.1316 -1.5424 4.4044 29 1 3.1195 -1.5222 1.9443 RHF calculation, no. of doubly occupied orbitals= 58 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) 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300020064078.mol2 30 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 21:18:43 Heat of formation + Delta-G solvation = 454.388156 kcal Electronic energy + Delta-G solvation = -26673.676478 eV Core-core repulsion = 21606.988839 eV Total energy + Delta-G solvation = -5066.687639 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 316.062 amu Computer time = 12.26 seconds Orbital eigenvalues (eV) -44.31686 -44.17381 -44.12503 -44.03274 -43.45791 -43.44166 -41.71824 -40.36169 -34.79206 -34.37294 -33.05218 -32.93981 -30.92989 -30.09956 -25.76806 -25.38296 -23.84775 -23.28766 -22.39006 -21.66380 -18.82463 -17.82129 -17.50134 -16.79352 -16.54721 -16.29194 -16.03620 -15.42074 -15.35787 -15.22314 -14.99223 -14.90435 -14.68722 -14.44996 -14.16498 -14.16342 -14.09916 -14.05531 -13.97715 -13.83751 -13.73115 -13.58823 -13.55294 -13.30122 -12.73932 -12.53160 -12.23100 -11.90348 -11.65436 -11.46774 -11.45367 -11.33335 -10.89856 -10.84452 -10.78028 -10.57138 -9.92265 -9.32745 -5.18882 -4.73458 -3.08944 -1.12649 -0.40530 -0.04331 0.27414 1.85956 2.02182 2.20542 2.72986 2.88584 2.96637 3.02432 3.18004 3.37312 3.49764 3.63240 3.75744 3.89882 4.07521 4.15996 4.27903 4.44816 4.49543 4.63151 4.71805 4.88537 4.97135 5.06429 5.36437 5.46265 5.53490 5.72096 6.10446 6.86732 8.85529 Molecular weight = 316.06amu Principal moments of inertia in cm(-1) A = 0.023313 B = 0.003120 C = 0.002843 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1200.778128 B = 8971.236276 C = 9844.819935 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 F -0.156 7.156 2 F -0.162 7.162 3 F -0.164 7.164 4 F -0.154 7.154 5 F -0.222 7.222 6 C 0.325 3.675 7 C -0.093 4.093 8 C -0.027 4.027 9 C -0.002 4.002 10 C -0.103 4.103 11 C 0.128 3.872 12 N -0.486 5.486 13 C 0.131 3.869 14 C -0.042 4.042 15 C 0.090 3.910 16 N -0.383 5.383 17 N -0.209 5.209 18 N -0.211 5.211 19 N -0.387 5.387 20 C -0.036 4.036 21 C -0.050 4.050 22 C -0.101 4.101 23 H 0.199 0.801 24 H 0.227 0.773 25 H 0.217 0.783 26 H 0.153 0.847 27 H 0.150 0.850 28 H 0.189 0.811 29 H 0.182 0.818 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.797 10.698 -12.915 19.945 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 F -0.155 7.155 2 F -0.161 7.161 3 F -0.163 7.163 4 F -0.153 7.153 5 F -0.222 7.222 6 C 0.320 3.680 7 C -0.110 4.110 8 C -0.044 4.044 9 C -0.003 4.003 10 C -0.105 4.105 11 C -0.031 4.031 12 N -0.193 5.193 13 C -0.027 4.027 14 C -0.048 4.048 15 C -0.190 4.190 16 N -0.248 5.248 17 N -0.200 5.200 18 N -0.202 5.202 19 N -0.252 5.252 20 C -0.063 4.063 21 C -0.067 4.067 22 C -0.118 4.118 23 H 0.216 0.784 24 H 0.243 0.757 25 H 0.233 0.767 26 H 0.170 0.830 27 H 0.168 0.832 28 H 0.205 0.795 29 H 0.199 0.801 Dipole moment (debyes) X Y Z Total from point charges -10.643 10.546 -11.760 19.047 hybrid contribution 0.742 -0.723 -1.988 2.242 sum -9.902 9.822 -13.748 19.584 Atomic orbital electron populations 1.99918 1.40470 1.80160 1.94953 1.99920 1.42096 1.80604 1.93466 1.99920 1.80952 1.41930 1.93486 1.99918 1.79830 1.40559 1.94992 2.00000 1.61294 1.61334 1.99573 1.27852 1.05248 1.05221 0.29629 1.21963 0.98655 0.98948 0.91466 1.21838 0.98369 0.98266 0.85897 1.19038 0.94786 0.94832 0.91626 1.19295 0.99799 0.99860 0.91583 1.23791 0.95089 0.95095 0.89172 1.67821 1.21343 1.20806 1.09370 1.22831 0.89390 0.89542 1.00922 1.18517 0.96378 0.96594 0.93299 1.24313 1.02080 1.02517 0.90100 1.74752 1.11052 1.11617 1.27336 1.77908 1.24360 1.24255 0.93525 1.77934 1.09086 1.09581 1.23589 1.74809 1.18332 1.18045 1.13990 1.21827 0.96388 0.96200 0.91878 1.21656 0.99307 0.99345 0.86373 1.21704 0.99357 0.99097 0.91643 0.78416 0.75705 0.76691 0.82992 0.83218 0.79452 0.80061 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 349. 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 F -0.16 -4.35 15.29 44.97 0.69 -3.66 15 2 F -0.16 -4.87 15.30 44.97 0.69 -4.18 15 3 F -0.16 -4.94 15.30 44.97 0.69 -4.25 15 4 F -0.15 -4.29 15.31 44.97 0.69 -3.60 15 5 F -0.22 -8.61 16.66 44.97 0.75 -7.87 15 6 C 0.32 4.74 4.83 22.31 0.11 4.85 15 7 C -0.09 -0.59 8.60 22.24 0.19 -0.40 15 8 C -0.03 -0.04 9.44 22.48 0.21 0.17 15 9 C 0.00 -0.01 5.88 -20.04 -0.12 -0.13 15 10 C -0.10 -1.51 5.89 -19.98 -0.12 -1.63 15 11 C 0.13 1.74 10.59 84.97 0.90 2.64 15 12 N -0.49 -11.32 10.33 -194.15 -2.01 -13.33 15 13 C 0.13 4.04 10.86 84.97 0.92 4.96 15 14 C -0.04 -1.49 5.89 -19.97 -0.12 -1.61 15 15 C 0.09 4.38 7.95 137.45 1.09 5.47 15 16 N -0.38 -20.27 12.22 -52.22 -0.64 -20.91 15 17 N -0.21 -12.16 13.46 37.02 0.50 -11.66 15 18 N -0.21 -12.37 13.46 37.02 0.50 -11.87 15 19 N -0.39 -21.11 12.17 -52.22 -0.64 -21.75 15 20 C -0.04 -0.89 9.19 22.90 0.21 -0.67 15 21 C -0.05 -0.44 9.44 22.48 0.21 -0.22 15 22 C -0.10 -1.14 8.60 22.24 0.19 -0.95 15 23 H 0.20 0.73 7.38 -2.91 -0.02 0.71 15 24 H 0.23 -1.68 6.23 -2.91 -0.02 -1.70 15 25 H 0.22 0.33 6.21 -2.91 -0.02 0.31 15 26 H 0.15 5.08 7.89 -2.91 -0.02 5.06 15 27 H 0.15 3.55 6.22 -2.91 -0.02 3.54 15 28 H 0.19 1.47 6.27 -2.91 -0.02 1.45 15 29 H 0.18 2.06 7.38 -2.91 -0.02 2.04 15 Total: -1.00 -83.95 284.24 4.77 -79.18 By element: Atomic # 1 Polarization: 11.54 SS G_CDS: -0.14 Total: 11.40 kcal Atomic # 6 Polarization: 8.80 SS G_CDS: 3.69 Total: 12.48 kcal Atomic # 7 Polarization: -77.23 SS G_CDS: -2.28 Total: -79.51 kcal Atomic # 9 Polarization: -27.06 SS G_CDS: 3.50 Total: -23.55 kcal Total: -83.95 4.77 -79.18 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300020064078.mol2 30 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 533.567 kcal (2) G-P(sol) polarization free energy of solvation -83.945 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 449.622 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.766 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -79.179 kcal (6) G-S(sol) free energy of system = (1) + (5) 454.388 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.27 seconds