Wall clock time and date at job start Thu Jan 16 2020 21:13:55 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 1.21923 * 1 3 3 O 1.21928 * 120.00107 * 2 1 4 4 C 1.50700 * 119.99985 * 179.73349 * 2 1 3 5 5 C 1.53003 * 109.46995 * 357.48452 * 4 2 1 6 6 H 1.09003 * 109.87304 * 306.48083 * 5 4 2 7 7 C 1.54322 * 109.88154 * 67.50098 * 5 4 2 8 8 C 1.55153 * 102.93931 * 141.61062 * 7 5 4 9 9 C 1.54910 * 101.58577 * 324.49614 * 8 7 5 10 10 N 1.47024 * 109.87853 * 185.47055 * 5 4 2 11 11 S 1.65595 * 125.82583 * 61.53014 * 10 5 4 12 12 O 1.42097 * 106.40163 * 17.98984 * 11 10 5 13 13 O 1.42104 * 106.40323 * 150.90792 * 11 10 5 14 14 C 1.76201 * 107.21907 * 264.45047 * 11 10 5 15 15 C 1.38239 * 119.99789 * 275.27602 * 14 11 10 16 16 C 1.38224 * 119.99688 * 180.02562 * 15 14 11 17 17 C 1.38236 * 120.00706 * 359.97333 * 16 15 14 18 Xx 1.80999 * 120.00504 * 179.97438 * 17 16 15 19 18 F 9.27037 * 164.11966 * 196.89897 * 2 1 3 20 19 F 1.60998 * 89.99928 * 135.00428 * 18 17 16 21 20 F 1.61001 * 89.99902 * 314.99843 * 18 17 16 22 21 F 1.61008 * 89.99684 * 225.00253 * 18 17 16 23 22 F 1.61000 * 89.99924 * 45.00229 * 18 17 16 24 23 C 1.38240 * 119.99309 * 359.95891 * 17 16 15 25 24 C 1.38234 * 119.99797 * 94.99888 * 14 11 10 26 25 H 1.08998 * 109.47109 * 117.48332 * 4 2 1 27 26 H 1.09003 * 109.46746 * 237.48859 * 4 2 1 28 27 H 1.09000 * 110.71434 * 259.96950 * 7 5 4 29 28 H 1.08995 * 110.71984 * 23.24700 * 7 5 4 30 29 H 1.09007 * 111.00669 * 82.57309 * 8 7 5 31 30 H 1.09010 * 111.00399 * 206.42172 * 8 7 5 32 31 H 1.08998 * 110.36990 * 155.85041 * 9 8 7 33 32 H 1.08999 * 110.36541 * 278.17631 * 9 8 7 34 33 H 1.07997 * 120.00077 * 359.97438 * 15 14 11 35 34 H 1.08004 * 119.99890 * 179.97438 * 16 15 14 36 35 H 1.08000 * 119.99530 * 180.02562 * 24 17 16 37 36 H 1.07992 * 120.00098 * 0.21374 * 25 14 11 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0061 5 6 0.9796 -2.4670 0.0748 6 1 0.3074 -2.3303 0.9219 7 6 0.1661 -2.5402 -1.2345 8 6 0.0364 -4.0670 -1.4781 9 6 1.4031 -4.5817 -0.9615 10 7 1.7059 -3.7379 0.2129 11 16 2.6999 -4.1545 1.4701 12 8 2.3842 -3.2742 2.5400 13 8 2.6332 -5.5695 1.5825 14 6 4.3486 -3.7714 0.9806 15 6 5.0768 -4.6795 0.2348 16 6 6.3704 -4.3792 -0.1487 17 6 6.9357 -3.1706 0.2128 18 9 10.1358 -2.4271 -0.7374 19 9 8.1589 -1.3002 -0.7218 20 9 9.1007 -4.2552 0.1441 21 9 8.9453 -2.2420 1.1963 22 9 8.3142 -3.3134 -1.7740 23 6 6.2070 -2.2620 0.9573 24 6 4.9118 -2.5604 1.3373 25 1 2.5651 -1.3869 -0.9052 26 1 2.6327 -1.3395 0.8729 27 1 -0.8160 -2.0857 -1.1041 28 1 0.7073 -2.0639 -2.0520 29 1 -0.7844 -4.4871 -0.8966 30 1 -0.0873 -4.2843 -2.5391 31 1 1.3273 -5.6280 -0.6658 32 1 2.1691 -4.4574 -1.7269 33 1 4.6354 -5.6239 -0.0473 34 1 6.9395 -5.0888 -0.7310 35 1 6.6485 -1.3176 1.2394 36 1 4.3425 -1.8507 1.9190 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017614337.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 21:13:55 Heat of formation + Delta-G solvation = 175.251744 kcal Electronic energy + Delta-G solvation = -34199.068702 eV Core-core repulsion = 28398.233245 eV Total energy + Delta-G solvation = -5800.835456 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 16.38 seconds Orbital eigenvalues (eV) -44.71135 -44.49866 -43.96812 -43.87037 -43.63759 -41.24719 -40.30068 -38.81115 -38.61250 -37.20719 -34.84726 -33.22479 -32.98296 -32.20116 -31.90194 -27.12513 -24.82486 -24.59723 -23.12181 -22.15826 -20.58559 -19.94327 -19.45346 -18.47158 -17.71237 -17.24083 -16.70585 -16.46565 -16.33938 -16.02120 -15.80939 -15.58679 -15.52968 -15.41383 -15.35600 -14.97764 -14.86988 -14.68052 -14.41492 -14.38728 -14.19952 -14.13277 -14.07708 -13.91952 -13.66994 -13.53160 -13.51812 -13.46065 -13.36222 -13.30010 -13.10578 -12.91658 -12.70400 -12.63027 -12.53712 -12.20975 -11.94821 -11.63316 -11.50834 -11.44495 -11.21739 -11.04071 -10.26852 -10.21064 -10.13094 -9.49298 -5.37292 -4.95598 -3.40055 -1.46572 -0.98150 -0.74165 1.26269 1.73754 2.41775 2.42002 2.64586 2.71842 3.08661 3.27398 3.30287 3.58236 3.72740 3.83582 3.90544 3.98954 4.03974 4.16781 4.27208 4.33951 4.36898 4.50701 4.57326 4.63908 4.76824 4.84185 5.00299 5.08252 5.14375 5.21522 5.30387 5.51931 5.54450 8.10322 8.38972 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.012258 B = 0.003886 C = 0.003438 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2283.707987 B = 7203.280308 C = 8141.997199 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.474 3.526 3 O -0.751 6.751 4 C -0.189 4.189 5 C 0.177 3.823 6 H 0.059 0.941 7 C -0.110 4.110 8 C -0.120 4.120 9 C 0.102 3.898 10 N -1.001 6.001 11 S 2.722 3.278 12 O -0.969 6.969 13 O -0.939 6.939 14 C -0.675 4.675 15 C 0.062 3.938 16 C -0.118 4.118 17 C 0.406 3.594 18 F -0.058 7.058 19 F -0.118 7.118 20 F -0.200 7.200 21 F -0.258 7.258 22 F -0.213 7.213 23 C -0.131 4.131 24 C 0.039 3.961 25 H 0.091 0.909 26 H 0.072 0.928 27 H 0.063 0.937 28 H 0.064 0.936 29 H 0.080 0.920 30 H 0.110 0.890 31 H 0.113 0.887 32 H 0.099 0.901 33 H 0.238 0.762 34 H 0.214 0.786 35 H 0.193 0.807 36 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.393 -20.003 -2.394 20.855 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 -0.635 6.635 2 C 0.313 3.687 3 O -0.670 6.670 4 C -0.229 4.229 5 C 0.071 3.929 6 H 0.077 0.923 7 C -0.150 4.150 8 C -0.159 4.159 9 C -0.021 4.021 10 N -0.841 5.841 11 S 2.810 3.190 12 O -0.960 6.960 13 O -0.929 6.929 14 C -0.758 4.758 15 C 0.044 3.956 16 C -0.136 4.136 17 C 0.400 3.600 18 F -0.058 7.058 19 F -0.117 7.117 20 F -0.199 7.199 21 F -0.257 7.257 22 F -0.212 7.212 23 C -0.149 4.149 24 C 0.020 3.980 25 H 0.109 0.891 26 H 0.091 0.909 27 H 0.081 0.919 28 H 0.083 0.917 29 H 0.099 0.901 30 H 0.129 0.871 31 H 0.131 0.869 32 H 0.117 0.883 33 H 0.254 0.746 34 H 0.231 0.769 35 H 0.210 0.790 36 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges 4.992 -20.066 -1.517 20.733 hybrid contribution 2.227 1.515 -0.487 2.737 sum 7.219 -18.551 -2.004 20.007 Atomic orbital electron populations 1.90582 1.19299 1.91406 1.62199 1.19023 0.86458 0.88071 0.75185 1.90614 1.74653 1.37581 1.64166 1.22833 1.00109 0.97251 1.02751 1.20895 0.91751 0.79983 1.00266 0.92320 1.22472 0.99837 0.97973 0.94671 1.22836 0.97057 0.92535 1.03433 1.22638 0.98293 0.95027 0.86181 1.58698 1.59097 1.26436 1.39864 1.01271 0.72386 0.73212 0.72141 1.93621 1.82915 1.67565 1.51850 1.93612 1.86222 1.27906 1.85157 1.31984 1.27656 1.03335 1.12861 1.21747 0.86022 0.99622 0.88183 1.22341 0.94307 0.94160 1.02770 1.27686 0.38832 0.95279 0.98161 1.99965 1.62943 1.61692 1.81218 1.99950 1.96781 1.85431 1.29582 1.99912 1.77110 1.56089 1.86762 1.99927 1.96276 1.86701 1.42753 1.99929 1.99049 1.35542 1.86638 1.22067 0.91659 1.03408 0.97773 1.21417 0.88404 0.95184 0.92970 0.89104 0.90946 0.91869 0.91698 0.90126 0.87118 0.86926 0.88263 0.74622 0.76913 0.79005 0.79028 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 338. 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 -0.72 -46.50 15.66 19.05 0.30 -46.20 16 2 C 0.47 28.57 7.85 71.24 0.56 29.13 16 3 O -0.75 -51.84 18.00 19.03 0.34 -51.49 16 4 C -0.19 -7.81 5.31 29.85 0.16 -7.65 16 5 C 0.18 6.01 2.47 45.34 0.11 6.13 16 6 H 0.06 2.36 7.96 -2.39 -0.02 2.34 16 7 C -0.11 -3.34 5.45 31.78 0.17 -3.17 16 8 C -0.12 -2.08 7.08 31.99 0.23 -1.86 16 9 C 0.10 1.42 7.15 86.79 0.62 2.04 16 10 N -1.00 -22.53 3.41 -483.49 -1.65 -24.18 16 11 S 2.72 57.84 5.44 -56.49 -0.31 57.54 16 12 O -0.97 -29.24 16.11 -128.00 -2.06 -31.30 16 13 O -0.94 -18.99 16.85 -128.00 -2.16 -21.15 16 14 C -0.68 -10.45 5.97 22.27 0.13 -10.32 16 15 C 0.06 0.52 9.52 22.27 0.21 0.73 16 16 C -0.12 -1.40 8.62 22.27 0.19 -1.20 16 17 C 0.41 8.22 4.82 22.27 0.11 8.32 16 18 F -0.06 -2.11 16.66 44.97 0.75 -1.36 16 19 F -0.12 -3.85 15.31 44.97 0.69 -3.17 16 20 F -0.20 -6.09 15.32 44.97 0.69 -5.40 16 21 F -0.26 -8.72 15.32 44.97 0.69 -8.03 16 22 F -0.21 -6.44 15.31 44.97 0.69 -5.75 16 23 C -0.13 -2.48 8.62 22.27 0.19 -2.29 16 24 C 0.04 0.70 8.77 22.27 0.20 0.89 16 25 H 0.09 3.29 8.01 -2.39 -0.02 3.27 16 26 H 0.07 2.71 5.41 -2.39 -0.01 2.70 16 27 H 0.06 2.29 7.66 -2.39 -0.02 2.27 16 28 H 0.06 2.02 7.76 -2.39 -0.02 2.00 16 29 H 0.08 1.35 8.14 -2.38 -0.02 1.33 16 30 H 0.11 1.30 8.14 -2.38 -0.02 1.28 16 31 H 0.11 1.00 7.82 -2.39 -0.02 0.98 16 32 H 0.10 0.82 8.14 -2.39 -0.02 0.80 16 33 H 0.24 -0.17 7.74 -2.91 -0.02 -0.19 16 34 H 0.21 1.60 7.40 -2.91 -0.02 1.58 16 35 H 0.19 3.56 7.40 -2.91 -0.02 3.54 16 36 H 0.19 3.64 6.58 -2.91 -0.02 3.62 16 Total: -1.00 -94.83 333.18 0.60 -94.22 By element: Atomic # 1 Polarization: 25.76 SS G_CDS: -0.25 Total: 25.51 kcal Atomic # 6 Polarization: 17.87 SS G_CDS: 2.88 Total: 20.75 kcal Atomic # 7 Polarization: -22.53 SS G_CDS: -1.65 Total: -24.18 kcal Atomic # 8 Polarization: -146.56 SS G_CDS: -3.58 Total: -150.14 kcal Atomic # 9 Polarization: -27.21 SS G_CDS: 3.50 Total: -23.70 kcal Atomic # 16 Polarization: 57.84 SS G_CDS: -0.31 Total: 57.54 kcal Total: -94.83 0.60 -94.22 kcal The number of atoms in the molecule is 36 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. REAL300017614337.mol2 37 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 269.476 kcal (2) G-P(sol) polarization free energy of solvation -94.827 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 174.649 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.602 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.225 kcal (6) G-S(sol) free energy of system = (1) + (5) 175.252 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.38 seconds