Wall clock time and date at job start Mon Jan 13 2020 19:27:23 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 1.53005 * 115.54543 * 2 1 4 4 N 1.46494 * 109.47242 * 34.41767 * 3 2 1 5 5 S 1.65600 * 120.00045 * 214.99844 * 4 3 2 6 6 O 1.42102 * 106.40190 * 178.54136 * 5 4 3 7 7 O 1.42101 * 106.39960 * 311.46191 * 5 4 3 8 8 C 1.76202 * 107.21698 * 64.99812 * 5 4 3 9 9 C 1.38205 * 120.00129 * 270.27254 * 8 5 4 10 10 C 1.38254 * 120.00128 * 180.02562 * 9 8 5 11 11 C 1.38221 * 119.99929 * 359.97438 * 10 9 8 12 12 C 1.38256 * 119.99711 * 359.97438 * 11 10 9 13 Xx 1.81002 * 119.99766 * 179.97438 * 12 11 10 14 13 F 8.25778 * 37.98309 * 328.31549 * 2 1 3 15 14 F 1.60998 * 89.99933 * 314.99333 * 13 12 11 16 15 F 1.60998 * 90.00067 * 134.99333 * 13 12 11 17 16 F 1.60997 * 90.00076 * 44.99565 * 13 12 11 18 17 F 1.60997 * 89.99924 * 224.99565 * 13 12 11 19 18 C 1.38209 * 119.99948 * 359.80587 * 12 11 10 20 19 C 1.50696 * 109.46660 * 154.41918 * 3 2 1 21 20 O 1.21926 * 120.00538 * 69.99741 * 20 3 2 22 21 O 1.21927 * 119.99725 * 249.99662 * 20 3 2 23 22 C 1.52994 * 117.50121 * 145.70906 * 2 1 3 24 23 C 1.52999 * 60.00325 * 107.48712 * 23 2 1 25 24 H 1.09001 * 109.47002 * 205.66751 * 1 2 3 26 25 H 1.08993 * 109.46955 * 325.67188 * 1 2 3 27 26 H 1.09000 * 109.47050 * 85.67017 * 1 2 3 28 27 H 1.08996 * 109.46831 * 274.41400 * 3 2 1 29 28 H 0.97003 * 119.99994 * 35.00157 * 4 3 2 30 29 H 1.07998 * 120.00122 * 359.97438 * 9 8 5 31 30 H 1.07996 * 120.00626 * 179.97438 * 10 9 8 32 31 H 1.07999 * 120.00107 * 179.97438 * 11 10 9 33 32 H 1.08001 * 119.99772 * 180.02562 * 19 12 11 34 33 H 1.09000 * 117.50003 * 214.98206 * 23 2 1 35 34 H 1.09002 * 117.49910 * 359.97438 * 23 2 1 36 35 H 1.08991 * 117.50103 * 252.51377 * 24 23 2 37 36 H 1.08997 * 117.49470 * 107.48180 * 24 23 2 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 2.1899 1.3805 0.0000 4 7 1.3725 2.3124 0.7807 5 16 1.2601 3.8997 0.3220 6 8 0.3807 4.5235 1.2476 7 8 2.5894 4.3456 0.0911 8 6 0.4452 3.9348 -1.2399 9 6 1.1828 3.8577 -2.4061 10 6 0.5434 3.8858 -3.6316 11 6 -0.8336 3.9904 -3.6904 12 6 -1.5715 4.0664 -2.5237 13 9 -4.9787 4.3246 -2.6693 14 9 -3.2403 5.3168 -3.7565 15 9 -3.5090 3.0913 -1.4450 16 9 -3.4152 3.0470 -3.7195 17 9 -3.3341 5.3612 -1.4821 18 6 -0.9326 4.0337 -1.2986 19 6 3.5627 1.2810 0.6135 20 8 4.4558 0.7019 0.0188 21 8 3.7804 1.7795 1.7047 22 6 2.2365 -1.1212 0.7646 23 6 2.2365 -1.1208 -0.7654 24 1 -0.3633 -0.9263 0.4451 25 1 -0.3633 0.8486 0.5795 26 1 -0.3633 0.0776 -1.0247 27 1 2.2752 1.7423 -1.0246 28 1 0.8971 1.9998 1.5663 29 1 2.2587 3.7764 -2.3601 30 1 1.1198 3.8260 -4.5429 31 1 -1.3330 4.0127 -4.6477 32 1 -1.5091 4.0927 -0.3872 33 1 3.1716 -0.8755 1.2680 34 1 1.6113 -1.8586 1.2680 35 1 1.6113 -1.8580 -1.2689 36 1 3.1715 -0.8746 -1.2686 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 REAL300008102770.mol2 37 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 19:27:23 Heat of formation + Delta-G solvation = 204.368534 kcal Electronic energy + Delta-G solvation = -34646.579042 eV Core-core repulsion = 28847.006184 eV Total energy + Delta-G solvation = -5799.572858 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 12.62 seconds Orbital eigenvalues (eV) -44.65204 -44.45499 -43.87829 -43.72870 -43.68708 -41.20127 -40.66217 -38.58268 -37.94727 -37.19943 -35.51671 -34.42872 -33.33904 -32.66439 -29.27893 -27.88246 -25.18271 -24.18843 -23.32267 -21.27857 -20.74338 -19.91374 -19.30204 -18.67169 -17.76978 -17.65807 -17.25814 -16.52258 -16.36826 -15.88553 -15.74021 -15.48685 -15.39346 -15.14791 -14.97963 -14.91349 -14.80317 -14.40066 -14.37103 -14.23460 -14.16939 -14.12219 -13.98340 -13.76952 -13.60425 -13.54176 -13.46010 -13.45850 -13.38120 -13.29545 -13.22611 -13.08647 -12.55691 -12.50164 -12.23466 -12.17575 -12.16344 -11.50115 -11.37406 -11.14449 -11.04824 -11.00646 -10.65594 -10.15104 -10.03760 -9.14399 -5.29998 -4.90445 -3.31471 -1.27537 -0.96226 -0.86083 1.40469 1.81495 2.38295 2.50417 2.68291 2.83033 3.10432 3.11932 3.17955 3.31672 3.56709 3.81591 3.91608 4.00701 4.07765 4.09081 4.15934 4.20386 4.41123 4.43785 4.53062 4.76877 4.83844 4.84559 4.96172 5.02720 5.13434 5.16594 5.41005 5.48060 5.94862 8.21018 8.50523 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.014125 B = 0.004057 C = 0.003767 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1981.806800 B = 6900.356557 C = 7430.606339 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.109 4.109 2 C -0.127 4.127 3 C 0.133 3.867 4 N -1.078 6.078 5 S 2.701 3.299 6 O -0.969 6.969 7 O -0.961 6.961 8 C -0.626 4.626 9 C -0.006 4.006 10 C -0.034 4.034 11 C -0.045 4.045 12 C 0.338 3.662 13 F -0.058 7.058 14 F -0.113 7.113 15 F -0.203 7.203 16 F -0.235 7.235 17 F -0.238 7.238 18 C -0.023 4.023 19 C 0.474 3.526 20 O -0.728 6.728 21 O -0.725 6.725 22 C -0.190 4.190 23 C -0.145 4.145 24 H 0.073 0.927 25 H 0.065 0.935 26 H 0.078 0.922 27 H 0.107 0.893 28 H 0.425 0.575 29 H 0.195 0.805 30 H 0.250 0.750 31 H 0.216 0.784 32 H 0.182 0.818 33 H 0.051 0.949 34 H 0.114 0.886 35 H 0.128 0.872 36 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.076 2.449 -14.791 18.063 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 -0.166 4.166 2 C -0.129 4.129 3 C 0.023 3.977 4 N -0.840 5.840 5 S 2.789 3.211 6 O -0.960 6.960 7 O -0.951 6.951 8 C -0.711 4.711 9 C -0.024 4.024 10 C -0.051 4.051 11 C -0.062 4.062 12 C 0.332 3.668 13 F -0.058 7.058 14 F -0.112 7.112 15 F -0.202 7.202 16 F -0.233 7.233 17 F -0.236 7.236 18 C -0.042 4.042 19 C 0.311 3.689 20 O -0.646 6.646 21 O -0.642 6.642 22 C -0.227 4.227 23 C -0.183 4.183 24 H 0.092 0.908 25 H 0.084 0.916 26 H 0.097 0.903 27 H 0.124 0.876 28 H 0.262 0.738 29 H 0.212 0.788 30 H 0.266 0.734 31 H 0.233 0.767 32 H 0.200 0.800 33 H 0.070 0.930 34 H 0.133 0.867 35 H 0.146 0.854 36 H 0.101 0.899 Dipole moment (debyes) X Y Z Total from point charges -9.271 3.215 -14.301 17.344 hybrid contribution -1.808 -0.173 0.464 1.875 sum -11.079 3.042 -13.837 17.985 Atomic orbital electron populations 1.21371 0.88873 1.03101 1.03242 1.21474 0.95930 0.88398 1.07054 1.21325 0.91850 0.89719 0.94796 1.54914 1.61509 1.27837 1.39705 1.01729 0.73346 0.72455 0.73596 1.93582 1.67301 1.74112 1.60973 1.93646 1.35749 1.79929 1.85759 1.31461 0.97856 1.17598 1.24215 1.22175 1.03881 0.85834 0.90529 1.22393 0.86205 0.95387 1.01135 1.22791 0.91343 0.93165 0.98943 1.27217 0.30686 1.12939 0.95976 1.99963 1.39780 1.79743 1.86278 1.99951 1.99097 1.56903 1.55275 1.99914 1.58628 1.78510 1.83135 1.99928 1.96446 1.28339 1.98614 1.99931 1.98115 1.98729 1.26871 1.21188 0.90764 0.92878 0.99336 1.19188 0.87711 0.77754 0.84207 1.90612 1.49566 1.54810 1.69588 1.90611 1.86504 1.58359 1.28686 1.23116 1.01589 1.01840 0.96122 1.23056 1.02001 0.99676 0.93521 0.90849 0.91631 0.90277 0.87563 0.73826 0.78761 0.73418 0.76714 0.80049 0.93005 0.86749 0.85388 0.89931 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 249. 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 -0.11 -2.55 9.70 71.98 0.70 -1.85 16 2 C -0.13 -4.18 2.51 -52.18 -0.13 -4.31 16 3 C 0.13 5.25 2.91 44.25 0.13 5.38 16 4 N -1.08 -37.67 3.98 -172.53 -0.69 -38.36 16 5 S 2.70 86.10 5.65 -56.49 -0.32 85.78 16 6 O -0.97 -33.94 17.28 -128.00 -2.21 -36.15 16 7 O -0.96 -38.15 17.05 -128.00 -2.18 -40.33 16 8 C -0.63 -12.67 5.82 22.27 0.13 -12.54 16 9 C -0.01 -0.07 8.88 22.27 0.20 0.13 16 10 C -0.03 -0.11 10.05 22.27 0.22 0.11 16 11 C -0.05 -0.38 8.62 22.27 0.19 -0.19 16 12 C 0.34 6.52 4.82 22.27 0.11 6.63 16 13 F -0.06 -2.04 16.66 44.97 0.75 -1.29 16 14 F -0.11 -3.01 15.32 44.97 0.69 -2.33 16 15 F -0.20 -6.79 15.30 44.97 0.69 -6.10 16 16 F -0.24 -6.76 15.31 44.97 0.69 -6.07 16 17 F -0.24 -8.08 15.32 44.97 0.69 -7.39 16 18 C -0.02 -0.48 8.10 22.27 0.18 -0.30 16 19 C 0.47 27.46 5.49 71.23 0.39 27.86 16 20 O -0.73 -46.46 15.93 19.04 0.30 -46.16 16 21 O -0.72 -48.21 17.36 19.03 0.33 -47.88 16 22 C -0.19 -7.08 9.26 30.59 0.28 -6.79 16 23 C -0.15 -4.64 9.56 30.60 0.29 -4.34 16 24 H 0.07 1.52 7.90 -2.39 -0.02 1.51 16 25 H 0.06 1.48 6.25 -2.39 -0.01 1.46 16 26 H 0.08 1.50 8.14 -2.39 -0.02 1.48 16 27 H 0.11 3.48 7.21 -2.39 -0.02 3.46 16 28 H 0.42 13.82 7.89 -96.74 -0.76 13.06 16 29 H 0.20 2.17 7.62 -2.91 -0.02 2.14 16 30 H 0.25 -1.96 8.06 -2.91 -0.02 -1.98 16 31 H 0.22 0.73 7.40 -2.91 -0.02 0.71 16 32 H 0.18 4.22 6.96 -2.91 -0.02 4.20 16 33 H 0.05 2.55 6.19 -2.39 -0.01 2.53 16 34 H 0.11 3.44 8.05 -2.39 -0.02 3.42 16 35 H 0.13 2.97 8.14 -2.39 -0.02 2.95 16 36 H 0.08 3.14 7.09 -2.39 -0.02 3.13 16 Total: -1.00 -98.87 337.78 0.44 -98.43 By element: Atomic # 1 Polarization: 39.06 SS G_CDS: -0.99 Total: 38.07 kcal Atomic # 6 Polarization: 7.08 SS G_CDS: 2.69 Total: 9.77 kcal Atomic # 7 Polarization: -37.67 SS G_CDS: -0.69 Total: -38.36 kcal Atomic # 8 Polarization: -166.76 SS G_CDS: -3.76 Total: -170.52 kcal Atomic # 9 Polarization: -26.68 SS G_CDS: 3.50 Total: -23.17 kcal Atomic # 16 Polarization: 86.10 SS G_CDS: -0.32 Total: 85.78 kcal Total: -98.87 0.44 -98.43 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. REAL300008102770.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 302.797 kcal (2) G-P(sol) polarization free energy of solvation -98.867 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 203.929 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.439 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.428 kcal (6) G-S(sol) free energy of system = (1) + (5) 204.369 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.62 seconds