Wall clock time and date at job start Wed Jan 15 2020 15:07:32 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 C 2 2 C 1.53006 * 1 3 3 C 1.54321 * 110.72000 * 2 1 4 4 N 1.47021 * 107.26755 * 140.55647 * 3 2 1 5 5 C 1.34786 * 125.64625 * 181.09183 * 4 3 2 6 6 O 1.21593 * 119.99826 * 0.02562 * 5 4 3 7 7 C 1.47508 * 119.99915 * 180.02562 * 5 4 3 8 8 N 1.31170 * 122.58315 * 0.29754 * 7 5 4 9 9 S 1.56189 * 108.94002 * 179.97438 * 8 7 5 10 10 N 1.69344 * 97.39960 * 0.02562 * 9 8 7 11 11 C 1.30926 * 106.29574 * 359.74891 * 10 9 8 12 12 O 1.35790 * 123.73821 * 180.02562 * 11 10 9 13 13 C 1.47418 * 108.70592 * 1.06155 * 4 3 2 14 14 C 1.54910 * 104.83115 * 335.87038 * 13 4 3 15 15 N 1.46500 * 111.00248 * 278.93298 * 14 13 4 16 16 C 1.34780 * 120.00391 * 273.54656 * 15 14 13 17 17 O 1.21280 * 119.99746 * 0.02562 * 16 15 14 18 18 C 1.50698 * 120.00047 * 179.97438 * 16 15 14 19 Xx 1.80997 * 109.47082 * 180.02562 * 18 16 15 20 19 F 7.87251 * 86.38811 * 109.13305 * 2 1 3 21 20 F 1.60997 * 90.00139 * 225.00574 * 19 18 16 22 21 F 1.61006 * 90.00166 * 45.00137 * 19 18 16 23 22 F 1.61010 * 89.99993 * 315.00180 * 19 18 16 24 23 F 1.60998 * 90.00247 * 135.00220 * 19 18 16 25 24 H 1.09001 * 109.47002 * 306.47366 * 1 2 3 26 25 H 1.08993 * 109.46955 * 66.47803 * 1 2 3 27 26 H 1.09000 * 109.47050 * 186.47632 * 1 2 3 28 27 H 1.08999 * 110.63577 * 236.66229 * 2 1 3 29 28 H 1.08998 * 109.88280 * 259.97786 * 3 2 1 30 29 H 1.09000 * 109.88603 * 21.14332 * 3 2 1 31 30 H 1.09007 * 110.36860 * 94.70981 * 13 4 3 32 31 H 1.09002 * 110.36982 * 217.03017 * 13 4 3 33 32 H 1.09003 * 111.00523 * 155.08769 * 14 13 4 34 33 H 0.97002 * 119.99775 * 93.54350 * 15 14 13 35 34 H 1.08995 * 109.47232 * 299.99861 * 18 16 15 36 35 H 1.09003 * 109.47088 * 60.00418 * 18 16 15 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5301 0.0000 0.0000 3 6 2.0761 1.4434 0.0000 4 7 3.2445 1.4680 0.8920 5 6 3.9916 2.5527 1.1781 6 8 3.7170 3.6282 0.6817 7 6 5.1423 2.4352 2.0935 8 7 5.4872 1.2997 2.6524 9 16 6.7404 1.5383 3.5535 10 7 6.9105 3.1967 3.2559 11 6 5.9503 3.5216 2.4273 12 8 5.7578 4.7789 1.9517 13 6 3.4633 0.1099 1.4221 14 6 2.0790 -0.5792 1.3305 15 7 1.2272 -0.1986 2.4601 16 6 1.2972 -0.8845 3.6182 17 8 2.0657 -1.8166 3.7253 18 6 0.4214 -0.4925 4.7802 19 9 1.0341 -2.5752 7.4229 20 9 -0.8372 -1.7447 6.4283 21 9 2.3298 -1.4437 5.9298 22 9 0.7108 -2.8628 5.1882 23 9 0.7817 -0.3257 7.1699 24 1 -0.3633 0.6109 0.8264 25 1 -0.3633 0.4101 -0.9422 26 1 -0.3633 -1.0211 0.1159 27 1 1.9142 -0.5606 -0.8522 28 1 2.3740 1.7270 -1.0094 29 1 1.3131 2.1284 0.3697 30 1 4.1932 -0.4224 0.8121 31 1 3.7961 0.1565 2.4590 32 1 2.1850 -1.6625 1.2709 33 1 0.6129 0.5472 2.3745 34 1 0.6400 0.5354 5.0694 35 1 -0.6260 -0.5733 4.4893 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 REAL300032940504.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 15:07:32 Heat of formation + Delta-G solvation = 269.203409 kcal Electronic energy + Delta-G solvation = -34351.080657 eV Core-core repulsion = 28521.186091 eV Total energy + Delta-G solvation = -5829.894566 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 36.50 seconds Orbital eigenvalues (eV) -43.95328 -41.77396 -40.77943 -40.64965 -40.14911 -40.12025 -39.46363 -39.35128 -38.97123 -38.33670 -35.72074 -35.23843 -33.64088 -31.10569 -30.13574 -28.94107 -27.68539 -24.86629 -23.87583 -22.24407 -22.13818 -21.55729 -21.14113 -19.15488 -18.87254 -18.61613 -18.08668 -17.92436 -17.19706 -16.75150 -16.38814 -16.03853 -15.54221 -14.98322 -14.96224 -14.76242 -14.70674 -14.06084 -13.95482 -13.69349 -13.63031 -13.57875 -13.40900 -13.08969 -12.79445 -12.40188 -12.07138 -11.94293 -11.79579 -11.52649 -11.31399 -11.11107 -10.94245 -10.64551 -10.44385 -10.30823 -10.27377 -9.98857 -9.85970 -9.58820 -9.55915 -9.19897 -8.96196 -8.94326 -8.90169 -7.90740 -5.42503 -2.42773 -2.30664 -1.65549 -1.49882 -0.67493 -0.61083 0.24752 0.85912 0.93051 1.58406 1.84467 1.95474 2.12386 3.09538 3.17934 3.26973 3.35250 3.57157 3.71953 3.95082 4.05170 4.08830 4.24641 4.41377 4.48741 4.60312 4.66591 4.72118 4.76067 5.07480 5.15387 5.38900 5.45521 5.55829 6.01714 6.38987 7.30830 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.010168 B = 0.004090 C = 0.003265 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2753.136709 B = 6844.176917 C = 8573.924109 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.154 4.154 2 C -0.086 4.086 3 C 0.098 3.902 4 N -0.532 5.532 5 C 0.560 3.440 6 O -0.494 6.494 7 C 0.286 3.714 8 N -0.631 5.631 9 S 1.424 4.576 10 N -0.491 5.491 11 C 0.370 3.630 12 O -0.162 6.162 13 C 0.068 3.932 14 C 0.124 3.876 15 N -0.705 5.705 16 C 0.484 3.516 17 O -0.475 6.475 18 C 0.407 3.593 19 F -0.376 7.376 20 F -0.668 7.668 21 F -0.482 7.482 22 F -0.492 7.492 23 F -0.662 7.662 24 H 0.057 0.943 25 H 0.091 0.909 26 H 0.053 0.947 27 H 0.143 0.857 28 H 0.125 0.875 29 H 0.097 0.903 30 H 0.149 0.851 31 H 0.097 0.903 32 H 0.105 0.895 33 H 0.414 0.586 34 H 0.132 0.868 35 H 0.122 0.878 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 32.845 26.930 -39.790 58.200 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 C -0.212 4.212 2 C -0.105 4.105 3 C -0.022 4.022 4 N -0.264 5.264 5 C 0.340 3.660 6 O -0.368 6.368 7 C 0.101 3.899 8 N -0.468 5.468 9 S 1.435 4.565 10 N -0.372 5.372 11 C 0.144 3.856 12 O -0.043 6.043 13 C -0.055 4.055 14 C 0.020 3.980 15 N -0.366 5.366 16 C 0.267 3.733 17 O -0.343 6.343 18 C 0.356 3.644 19 F -0.376 7.376 20 F -0.665 7.665 21 F -0.480 7.480 22 F -0.489 7.489 23 F -0.659 7.659 24 H 0.076 0.924 25 H 0.110 0.890 26 H 0.073 0.927 27 H 0.161 0.839 28 H 0.143 0.857 29 H 0.115 0.885 30 H 0.166 0.834 31 H 0.115 0.885 32 H 0.123 0.877 33 H 0.253 0.747 34 H 0.150 0.850 35 H 0.140 0.860 Dipole moment (debyes) X Y Z Total from point charges 34.081 26.537 -39.274 58.380 hybrid contribution -1.678 0.441 0.751 1.890 sum 32.403 26.979 -38.523 57.112 Atomic orbital electron populations 1.21831 0.92829 1.02885 1.03621 1.22646 0.97557 0.94375 0.95882 1.22822 0.85841 0.98280 0.95283 1.48839 1.27624 1.08666 1.41311 1.16381 0.82060 0.84612 0.82976 1.91135 1.68459 1.25806 1.51350 1.25425 0.92422 0.87067 0.85035 1.73551 1.24034 1.29817 1.19394 1.83702 0.89732 0.87824 0.95257 1.77653 1.22776 1.20412 1.16368 1.21665 0.85883 0.91446 0.86632 1.94181 1.61393 1.16148 1.32574 1.23743 0.99013 0.80328 1.02413 1.22426 0.89008 1.01354 0.85261 1.45515 1.45253 1.35899 1.09929 1.20270 0.84701 0.84293 0.84046 1.90856 1.36074 1.26506 1.80894 1.27339 0.98768 0.77364 0.60884 2.00000 1.68834 1.75243 1.93491 1.99891 1.78456 1.96942 1.91236 1.99851 1.66561 1.84206 1.97341 1.99863 1.91741 1.82410 1.74909 1.99887 1.95383 1.78451 1.92211 0.92439 0.89009 0.92750 0.83911 0.85719 0.88464 0.83361 0.88472 0.87660 0.74696 0.85009 0.86005 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 786. 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 C -0.15 -0.97 8.71 71.98 0.63 -0.34 16 2 C -0.09 -0.23 3.42 -9.61 -0.03 -0.27 16 3 C 0.10 -0.02 6.46 86.73 0.56 0.54 16 4 N -0.53 -0.89 3.33 -815.57 -2.71 -3.60 16 5 C 0.56 0.70 7.84 86.69 0.68 1.38 16 6 O -0.49 -3.48 16.05 13.48 0.22 -3.26 16 7 C 0.29 -1.55 6.62 41.98 0.28 -1.27 16 8 N -0.63 4.89 8.04 -77.91 -0.63 4.26 16 9 S 1.42 -25.05 24.20 -56.49 -1.37 -26.42 16 10 N -0.49 5.82 12.18 -177.22 -2.16 3.66 16 11 C 0.37 -2.33 8.19 85.12 0.70 -1.63 16 12 O -0.16 -0.25 17.64 -73.71 -1.30 -1.55 16 13 C 0.07 0.39 5.72 86.86 0.50 0.88 16 14 C 0.12 1.73 3.07 46.38 0.14 1.87 16 15 N -0.70 -17.87 4.69 -435.97 -2.05 -19.92 16 16 C 0.48 24.13 7.15 87.66 0.63 24.75 16 17 O -0.48 -29.60 12.21 -3.03 -0.04 -29.63 16 18 C 0.41 26.80 5.47 71.24 0.39 27.19 16 19 F -0.38 -44.56 16.66 44.97 0.75 -43.81 16 20 F -0.67 -74.25 15.87 44.97 0.71 -73.54 16 21 F -0.48 -46.45 13.71 44.97 0.62 -45.84 16 22 F -0.49 -50.54 13.71 44.97 0.62 -49.92 16 23 F -0.66 -71.01 15.88 44.97 0.71 -70.29 16 24 H 0.06 0.44 6.35 -2.39 -0.02 0.42 16 25 H 0.09 0.16 8.14 -2.39 -0.02 0.14 16 26 H 0.05 0.64 8.14 -2.39 -0.02 0.62 16 27 H 0.14 -0.41 8.14 -2.39 -0.02 -0.43 16 28 H 0.12 -0.59 8.14 -2.39 -0.02 -0.61 16 29 H 0.10 0.06 7.77 -2.39 -0.02 0.04 16 30 H 0.15 -0.36 8.14 -2.38 -0.02 -0.37 16 31 H 0.10 1.03 6.03 -2.39 -0.01 1.02 16 32 H 0.11 2.03 7.73 -2.39 -0.02 2.01 16 33 H 0.41 7.28 6.89 -92.71 -0.64 6.65 16 34 H 0.13 7.41 7.65 -2.39 -0.02 7.39 16 35 H 0.12 7.29 7.65 -2.39 -0.02 7.27 16 Total: -1.00 -279.59 327.58 -2.99 -282.59 By element: Atomic # 1 Polarization: 24.99 SS G_CDS: -0.84 Total: 24.16 kcal Atomic # 6 Polarization: 48.64 SS G_CDS: 4.46 Total: 53.11 kcal Atomic # 7 Polarization: -8.05 SS G_CDS: -7.54 Total: -15.59 kcal Atomic # 8 Polarization: -33.33 SS G_CDS: -1.12 Total: -34.45 kcal Atomic # 9 Polarization: -286.80 SS G_CDS: 3.41 Total: -283.39 kcal Atomic # 16 Polarization: -25.05 SS G_CDS: -1.37 Total: -26.42 kcal Total: -279.59 -2.99 -282.59 kcal The number of atoms in the molecule is 35 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. REAL300032940504.mol2 36 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 551.790 kcal (2) G-P(sol) polarization free energy of solvation -279.592 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 272.198 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.995 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -282.587 kcal (6) G-S(sol) free energy of system = (1) + (5) 269.203 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.50 seconds