Wall clock time and date at job start Mon Jan 13 2020 20:53:19 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 1.52989 * 1 3 3 C 1.53000 * 109.47410 * 2 1 4 4 C 1.53007 * 109.47249 * 120.00158 * 2 1 3 5 5 C 1.50697 * 109.46981 * 299.99559 * 4 2 1 6 6 O 1.21929 * 120.00094 * 0.02562 * 5 4 2 7 7 O 1.21916 * 120.00237 * 179.97438 * 5 4 2 8 8 N 1.46499 * 109.47304 * 239.99998 * 2 1 3 9 9 S 1.65602 * 119.99893 * 51.44216 * 8 2 1 10 10 O 1.42103 * 106.40228 * 45.59362 * 9 8 2 11 11 O 1.42102 * 106.40407 * 178.51203 * 9 8 2 12 12 C 1.76200 * 107.21920 * 292.05099 * 9 8 2 13 13 C 1.38235 * 120.00044 * 280.00734 * 12 9 8 14 14 C 1.38237 * 119.99991 * 180.02562 * 13 12 9 15 15 C 1.38235 * 119.99781 * 359.97438 * 14 13 12 16 Xx 1.80994 * 119.99723 * 179.97438 * 15 14 13 17 16 F 8.62985 * 26.39316 * 231.66880 * 2 1 3 18 17 F 1.60998 * 90.00309 * 134.99874 * 16 15 14 19 18 F 1.61002 * 90.00171 * 314.99816 * 16 15 14 20 19 F 1.61001 * 90.00235 * 224.99951 * 16 15 14 21 20 F 1.60998 * 90.00340 * 45.00150 * 16 15 14 22 21 C 1.38230 * 120.00250 * 359.95838 * 15 14 13 23 22 C 1.38234 * 119.99997 * 99.73472 * 12 9 8 24 23 H 1.09000 * 109.47509 * 48.98015 * 1 2 3 25 24 H 1.09003 * 109.47426 * 168.98290 * 1 2 3 26 25 H 1.09006 * 109.47339 * 288.98320 * 1 2 3 27 26 H 1.09004 * 109.46834 * 71.20111 * 3 2 1 28 27 H 1.09003 * 109.47182 * 191.20189 * 3 2 1 29 28 H 1.09003 * 109.46942 * 311.20091 * 3 2 1 30 29 H 1.08996 * 109.47054 * 59.99732 * 4 2 1 31 30 H 1.09002 * 109.47029 * 179.97438 * 4 2 1 32 31 H 0.97002 * 120.00612 * 231.44884 * 8 2 1 33 32 H 1.08004 * 119.99929 * 359.97438 * 13 12 9 34 33 H 1.08001 * 119.99950 * 179.97438 * 14 13 12 35 34 H 1.08001 * 120.00099 * 180.02562 * 22 15 14 36 35 H 1.08002 * 119.99741 * 0.20724 * 23 12 9 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 1.5299 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0399 -0.7213 1.2493 5 6 1.5377 -0.0109 2.4797 6 8 0.8364 0.9802 2.3679 7 8 1.8318 -0.4276 3.5870 8 7 2.0183 -0.6906 -1.1961 9 16 1.4515 -0.2587 -2.6910 10 8 1.4765 1.1615 -2.7347 11 8 2.1340 -1.0772 -3.6309 12 6 -0.2451 -0.7289 -2.7614 13 6 -0.5880 -2.0433 -3.0178 14 6 -1.9191 -2.4121 -3.0735 15 6 -2.9073 -1.4666 -2.8725 16 9 -6.2004 -2.3792 -3.0093 17 9 -4.9426 -1.0973 -1.6118 18 9 -4.3577 -2.8013 -4.2806 19 9 -4.9714 -0.6525 -3.8446 20 9 -4.3290 -3.2461 -2.0477 21 6 -2.5644 -0.1525 -2.6148 22 6 -1.2332 0.2155 -2.5548 23 1 -0.3634 0.6745 -0.7753 24 1 -0.3634 -1.0087 -0.1964 25 1 -0.3634 0.3343 0.9718 26 1 1.8488 1.8954 0.9729 27 1 3.1115 1.4490 -0.1996 28 1 1.5229 2.0107 -0.7732 29 1 1.6766 -1.7489 1.2493 30 1 3.1300 -0.7217 1.2490 31 1 2.6735 -1.4009 -1.1126 32 1 0.1841 -2.7819 -3.1753 33 1 -2.1870 -3.4389 -3.2742 34 1 -3.3364 0.5861 -2.4573 35 1 -0.9653 1.2422 -2.3535 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300007613650.mol2 36 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 20:53:19 Heat of formation + Delta-G solvation = 220.095324 kcal Electronic energy + Delta-G solvation = -32828.024038 eV Core-core repulsion = 27157.359285 eV Total energy + Delta-G solvation = -5670.664752 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 11.64 seconds Orbital eigenvalues (eV) -44.51255 -41.61145 -40.77393 -40.21548 -40.14328 -40.08421 -39.99359 -39.92373 -39.20217 -38.37074 -37.12547 -33.07518 -32.65662 -32.29395 -30.39167 -28.58513 -24.25297 -24.06036 -23.87376 -22.43008 -20.59631 -19.78512 -19.74609 -19.35774 -18.89717 -18.41054 -17.52355 -16.65673 -16.51053 -16.07343 -15.81962 -15.50424 -15.24708 -15.00655 -14.82101 -14.63768 -14.30675 -13.87091 -13.70501 -13.38944 -13.28459 -13.01601 -12.90885 -12.68085 -12.57533 -12.49555 -12.30547 -12.11443 -12.05522 -11.31047 -11.10238 -11.01308 -10.98444 -10.66421 -10.49894 -10.48166 -10.29319 -10.11368 -9.95405 -9.78871 -9.62359 -9.27035 -8.66294 -8.53647 -6.06964 -2.81177 -1.11247 -0.87973 -0.75242 -0.51120 -0.13635 0.44453 1.63232 1.94168 2.13366 2.49965 2.93547 3.06133 3.07982 3.29962 3.35342 3.43183 3.56458 3.65326 3.69438 3.77689 3.93135 4.02669 4.25671 4.34060 4.41949 4.50167 4.63526 4.65804 4.66358 4.88135 5.16826 5.35882 5.50107 5.50445 5.89127 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.013101 B = 0.004166 C = 0.003562 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2136.655766 B = 6720.201299 C = 7858.954945 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.267 4.267 2 C 0.150 3.850 3 C -0.218 4.218 4 C 0.052 3.948 5 C 0.511 3.489 6 O -0.063 6.063 7 O -0.155 6.155 8 N -1.050 6.050 9 S 2.758 3.242 10 O -0.932 6.932 11 O -0.945 6.945 12 C -0.713 4.713 13 C 0.045 3.955 14 C -0.185 4.185 15 C 0.474 3.526 16 F -0.285 7.285 17 F -0.568 7.568 18 F -0.609 7.609 19 F -0.601 7.601 20 F -0.585 7.585 21 C -0.181 4.181 22 C 0.039 3.961 23 H 0.087 0.913 24 H 0.094 0.906 25 H 0.122 0.878 26 H 0.110 0.890 27 H 0.127 0.873 28 H 0.097 0.903 29 H 0.256 0.744 30 H 0.289 0.711 31 H 0.456 0.544 32 H 0.221 0.779 33 H 0.125 0.875 34 H 0.125 0.875 35 H 0.221 0.779 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 60.260 14.047 30.869 69.148 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 -0.324 4.324 2 C 0.062 3.938 3 C -0.275 4.275 4 C 0.014 3.986 5 C 0.324 3.676 6 O 0.034 5.966 7 O -0.056 6.056 8 N -0.822 5.822 9 S 2.839 3.161 10 O -0.922 6.922 11 O -0.935 6.935 12 C -0.792 4.792 13 C 0.027 3.973 14 C -0.204 4.204 15 C 0.464 3.536 16 F -0.285 7.285 17 F -0.566 7.566 18 F -0.606 7.606 19 F -0.598 7.598 20 F -0.581 7.581 21 C -0.200 4.200 22 C 0.021 3.979 23 H 0.105 0.895 24 H 0.113 0.887 25 H 0.139 0.861 26 H 0.128 0.872 27 H 0.146 0.854 28 H 0.116 0.884 29 H 0.271 0.729 30 H 0.304 0.696 31 H 0.300 0.700 32 H 0.238 0.762 33 H 0.143 0.857 34 H 0.143 0.857 35 H 0.237 0.763 Dipole moment (debyes) X Y Z Total from point charges 60.343 14.777 30.663 69.281 hybrid contribution -4.101 -1.167 -0.090 4.265 sum 56.242 13.610 30.573 65.445 Atomic orbital electron populations 1.24028 0.93948 1.07291 1.07130 1.21009 0.94392 0.95425 0.83001 1.23445 1.06933 0.91441 1.05676 1.27729 1.10749 0.99836 0.60247 1.23495 0.75952 0.81427 0.86710 1.91549 1.48658 1.28137 1.28300 1.91653 1.62362 1.61243 0.90339 1.55452 1.56787 1.52864 1.17073 1.00777 0.69900 0.73263 0.72207 1.93613 1.85371 1.28232 1.85003 1.93668 1.71211 1.70535 1.58120 1.31840 1.27305 1.00475 1.19570 1.21254 0.90283 0.96478 0.89273 1.21895 0.91462 1.01741 1.05311 1.25685 0.45842 0.91956 0.90142 1.99919 1.57637 1.73785 1.97196 1.99886 1.95601 1.71520 1.89606 1.99900 1.92122 1.96170 1.72453 1.99878 1.90352 1.73932 1.95641 1.99881 1.98106 1.70565 1.89552 1.21722 0.99294 0.93358 1.05648 1.21233 0.84580 1.01764 0.90291 0.89498 0.88722 0.86055 0.87226 0.85447 0.88395 0.72865 0.69565 0.70009 0.76230 0.85687 0.85744 0.76272 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 227. 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 -0.27 1.65 6.55 71.98 0.47 2.12 16 2 C 0.15 -3.00 0.88 3.60 0.00 -2.99 16 3 C -0.22 4.18 7.90 71.98 0.57 4.75 16 4 C 0.05 -1.90 4.97 29.85 0.15 -1.75 16 5 C 0.51 -15.01 7.30 71.23 0.52 -14.49 16 6 O -0.06 1.40 12.36 19.03 0.24 1.64 16 7 O -0.16 3.93 18.00 19.07 0.34 4.27 16 8 N -1.05 16.76 5.53 -152.22 -0.84 15.92 16 9 S 2.76 9.61 5.38 -56.49 -0.30 9.31 16 10 O -0.93 -5.62 14.28 -128.00 -1.83 -7.45 16 11 O -0.95 -9.53 17.57 -128.00 -2.25 -11.77 16 12 C -0.71 -14.47 4.12 22.27 0.09 -14.38 16 13 C 0.05 1.31 9.53 22.27 0.21 1.53 16 14 C -0.19 -10.48 8.62 22.27 0.19 -10.29 16 15 C 0.47 35.08 4.82 22.27 0.11 35.19 16 16 F -0.29 -34.21 16.66 44.97 0.75 -33.46 16 17 F -0.57 -60.71 15.31 44.97 0.69 -60.02 16 18 F -0.61 -68.28 15.32 44.97 0.69 -67.59 16 19 F -0.60 -67.04 15.32 44.97 0.69 -66.35 16 20 F -0.59 -63.01 15.31 44.97 0.69 -62.32 16 21 C -0.18 -10.16 8.62 22.27 0.19 -9.97 16 22 C 0.04 1.14 6.82 22.27 0.15 1.29 16 23 H 0.09 0.12 3.94 -2.39 -0.01 0.11 16 24 H 0.09 -0.15 7.49 -2.39 -0.02 -0.17 16 25 H 0.12 -1.32 5.35 -2.38 -0.01 -1.34 16 26 H 0.11 -2.63 5.35 -2.38 -0.01 -2.65 16 27 H 0.13 -3.13 8.14 -2.39 -0.02 -3.15 16 28 H 0.10 -0.96 6.02 -2.39 -0.01 -0.97 16 29 H 0.26 -10.80 8.14 -2.39 -0.02 -10.82 16 30 H 0.29 -14.36 8.14 -2.39 -0.02 -14.38 16 31 H 0.46 -11.99 8.62 -96.74 -0.83 -12.82 16 32 H 0.22 3.25 7.87 -2.91 -0.02 3.23 16 33 H 0.13 8.19 7.40 -2.91 -0.02 8.17 16 34 H 0.12 8.04 7.40 -2.91 -0.02 8.02 16 35 H 0.22 3.45 6.60 -2.91 -0.02 3.44 16 Total: -1.00 -310.63 311.62 0.47 -310.16 By element: Atomic # 1 Polarization: -22.29 SS G_CDS: -1.04 Total: -23.34 kcal Atomic # 6 Polarization: -11.65 SS G_CDS: 2.66 Total: -8.99 kcal Atomic # 7 Polarization: 16.76 SS G_CDS: -0.84 Total: 15.92 kcal Atomic # 8 Polarization: -9.82 SS G_CDS: -3.50 Total: -13.32 kcal Atomic # 9 Polarization: -293.24 SS G_CDS: 3.50 Total: -289.74 kcal Atomic # 16 Polarization: 9.61 SS G_CDS: -0.30 Total: 9.31 kcal Total: -310.63 0.47 -310.16 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. REAL300007613650.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 530.255 kcal (2) G-P(sol) polarization free energy of solvation -310.633 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 219.621 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.474 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -310.159 kcal (6) G-S(sol) free energy of system = (1) + (5) 220.095 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.64 seconds