Wall clock time and date at job start Wed Jan 15 2020 12:31:35 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.52997 * 109.47164 * 2 1 4 4 H 1.09006 * 109.47396 * 55.00290 * 3 2 1 5 5 N 1.46494 * 109.47140 * 295.00115 * 3 2 1 6 6 S 1.65605 * 119.99982 * 145.00561 * 5 3 2 7 7 O 1.42099 * 106.39972 * 178.53918 * 6 5 3 8 8 O 1.42097 * 106.39903 * 311.45144 * 6 5 3 9 9 C 1.76191 * 107.22325 * 64.99592 * 6 5 3 10 10 C 1.38234 * 119.99977 * 270.27629 * 9 6 5 11 11 C 1.38233 * 120.00410 * 180.02562 * 10 9 6 12 12 C 1.38238 * 119.99914 * 359.97203 * 11 10 9 13 Xx 1.80993 * 120.00208 * 179.97438 * 12 11 10 14 13 F 9.99949 * 128.88765 * 5.20771 * 2 1 3 15 14 F 1.61005 * 90.00022 * 135.00088 * 13 12 11 16 15 F 1.61000 * 90.00272 * 315.00157 * 13 12 11 17 16 F 1.60998 * 90.00202 * 225.00059 * 13 12 11 18 17 F 1.61000 * 90.00092 * 45.00247 * 13 12 11 19 18 C 1.38234 * 119.99593 * 359.96064 * 12 11 10 20 19 C 1.38234 * 120.00119 * 89.99932 * 9 6 5 21 20 C 1.50697 * 109.47173 * 174.99519 * 3 2 1 22 21 O 1.21926 * 119.99536 * 90.00149 * 21 3 2 23 22 O 1.21918 * 120.00348 * 270.00567 * 21 3 2 24 23 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 27 26 H 1.09001 * 109.46998 * 119.99705 * 2 1 3 28 27 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 29 28 H 0.96994 * 120.00077 * 324.99783 * 5 3 2 30 29 H 1.08007 * 119.99791 * 359.97438 * 10 9 6 31 30 H 1.07996 * 120.00653 * 179.97438 * 11 10 9 32 31 H 1.08007 * 119.99787 * 180.02562 * 19 12 11 33 32 H 1.07995 * 120.00022 * 0.20734 * 20 9 6 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 2.0401 1.4425 0.0000 4 1 1.6055 1.9816 0.8419 5 7 1.6525 2.0974 -1.2517 6 16 1.2559 3.7053 -1.2567 7 8 0.9652 4.0426 -2.6061 8 8 0.3336 3.8943 -0.1924 9 6 2.7086 4.6023 -0.8215 10 6 2.9789 4.8781 0.5058 11 6 4.1184 5.5823 0.8474 12 6 4.9879 6.0102 -0.1384 13 9 7.8077 7.7513 0.7065 14 9 7.3431 6.0278 -0.7050 15 9 5.6160 7.8378 1.3222 16 9 6.1864 7.9814 -0.8774 17 9 6.7727 5.8842 1.4946 18 6 4.7183 5.7331 -1.4656 19 6 3.5810 5.0252 -1.8068 20 6 3.5419 1.4443 0.1239 21 8 4.2363 1.4143 -0.8779 22 8 4.0627 1.4756 1.2259 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.8934 -0.5138 0.8900 27 1 1.8934 -0.5138 -0.8900 28 1 1.6283 1.5894 -2.0776 29 1 2.2994 4.5442 1.2760 30 1 4.3294 5.7982 1.8843 31 1 5.3979 6.0670 -2.2358 32 1 3.3705 4.8087 -2.8437 RHF calculation, no. of doubly occupied orbitals= 61 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300010858910.mol2 33 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 12:31:35 Heat of formation + Delta-G solvation = 197.552265 kcal Electronic energy + Delta-G solvation = -30657.468970 eV Core-core repulsion = 25141.364296 eV Total energy + Delta-G solvation = -5516.104674 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 14.56 seconds Orbital eigenvalues (eV) -43.12970 -43.07291 -42.57427 -42.26638 -42.18660 -39.96697 -38.04067 -37.23860 -35.92293 -35.03648 -32.54060 -31.99835 -31.70178 -31.35644 -26.15718 -23.64529 -23.33714 -21.45662 -19.74159 -18.49283 -18.38059 -17.43018 -16.41621 -15.66412 -15.50310 -15.23927 -14.67055 -14.58951 -14.35759 -14.16973 -13.93819 -13.89049 -13.52339 -13.35513 -13.22841 -13.05700 -12.94973 -12.88786 -12.61899 -12.39674 -12.26106 -12.18915 -12.10837 -12.07848 -12.06793 -11.94956 -11.91414 -11.80570 -11.45829 -11.40486 -11.08137 -10.73559 -10.61522 -10.44485 -10.20599 -9.88483 -9.85387 -9.64223 -7.93133 -7.80212 -7.16388 -3.82641 -3.44674 -2.15562 -0.13763 0.41783 0.46720 2.54432 3.02860 3.68096 3.70692 3.85596 4.02418 4.44420 4.70064 4.84704 4.86184 4.96235 5.20773 5.23060 5.45292 5.48906 5.57474 5.70573 5.78124 5.81377 6.05840 6.23051 6.28777 6.36812 6.61024 6.67198 7.32646 10.23412 10.59933 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.017827 B = 0.004632 C = 0.004182 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1570.271268 B = 6043.652082 C = 6694.272382 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.151 4.151 2 C -0.109 4.109 3 C 0.071 3.929 4 H 0.086 0.914 5 N -1.075 6.075 6 S 2.702 3.298 7 O -0.957 6.957 8 O -0.948 6.948 9 C -0.665 4.665 10 C 0.046 3.954 11 C -0.124 4.124 12 C 0.416 3.584 13 F -0.029 7.029 14 F -0.219 7.219 15 F -0.243 7.243 16 F -0.134 7.134 17 F -0.157 7.157 18 C -0.131 4.131 19 C 0.045 3.955 20 C 0.478 3.522 21 O -0.679 6.679 22 O -0.688 6.688 23 H 0.052 0.948 24 H 0.050 0.950 25 H 0.055 0.945 26 H 0.076 0.924 27 H 0.067 0.933 28 H 0.420 0.580 29 H 0.187 0.813 30 H 0.186 0.814 31 H 0.184 0.816 32 H 0.189 0.811 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.066 4.848 -3.746 10.129 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 -0.208 4.208 2 C -0.148 4.148 3 C -0.038 4.038 4 H 0.104 0.896 5 N -0.839 5.839 6 S 2.785 3.215 7 O -0.947 6.947 8 O -0.937 6.937 9 C -0.747 4.747 10 C 0.027 3.973 11 C -0.143 4.143 12 C 0.409 3.591 13 F -0.028 7.028 14 F -0.217 7.217 15 F -0.240 7.240 16 F -0.133 7.133 17 F -0.155 7.155 18 C -0.150 4.150 19 C 0.026 3.974 20 C 0.311 3.689 21 O -0.594 6.594 22 O -0.603 6.603 23 H 0.071 0.929 24 H 0.069 0.931 25 H 0.074 0.926 26 H 0.094 0.906 27 H 0.086 0.914 28 H 0.255 0.745 29 H 0.204 0.796 30 H 0.203 0.797 31 H 0.201 0.799 32 H 0.206 0.794 Dipole moment (debyes) X Y Z Total from point charges -8.408 5.322 -3.695 10.615 hybrid contribution 1.764 0.442 0.235 1.833 sum -6.644 5.764 -3.460 9.452 Atomic orbital electron populations 1.21822 0.96088 1.00986 1.01938 1.21460 0.95119 0.95242 1.03002 1.22706 1.03138 0.94802 0.83139 0.89583 1.54999 1.85404 1.25814 1.17637 1.01905 0.73202 0.72820 0.73571 1.93590 1.83109 1.83350 1.34619 1.93610 1.57414 1.85518 1.57206 1.31898 1.25138 1.16740 1.00896 1.21178 0.91581 0.88943 0.95598 1.21861 0.90940 0.98402 1.03062 1.27115 0.54678 0.86391 0.90962 1.99964 1.68686 1.37648 1.96548 1.99928 1.79781 1.42799 1.99164 1.99926 1.95170 1.97454 1.31421 1.99954 1.75980 1.70876 1.66489 1.99920 1.75508 1.45358 1.94733 1.21881 0.99111 1.00588 0.93372 1.21093 0.86739 0.88565 1.00954 1.18572 0.86146 0.77489 0.86739 1.90657 1.64432 1.61239 1.43075 1.90713 1.74863 1.62096 1.32600 0.92895 0.93067 0.92581 0.90583 0.91407 0.74496 0.79579 0.79659 0.79876 0.79449 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 406. 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 -2.03 9.80 37.16 0.36 -1.66 16 2 C -0.11 -1.85 5.51 -26.73 -0.15 -1.99 16 3 C 0.07 1.39 2.76 -69.09 -0.19 1.20 16 4 H 0.09 1.60 7.50 -51.93 -0.39 1.21 16 5 N -1.08 -17.46 4.59 -5.89 -0.03 -17.49 16 6 S 2.70 39.71 5.72 -107.50 -0.61 39.09 16 7 O -0.96 -14.39 17.28 -57.17 -0.99 -15.38 16 8 O -0.95 -14.97 16.63 -57.17 -0.95 -15.92 16 9 C -0.67 -9.67 5.94 -39.58 -0.24 -9.90 16 10 C 0.05 0.65 9.52 -39.58 -0.38 0.28 16 11 C -0.12 -1.85 8.62 -39.58 -0.34 -2.19 16 12 C 0.42 6.72 4.82 -39.58 -0.19 6.53 16 13 F -0.03 -0.59 16.66 2.25 0.04 -0.55 16 14 F -0.22 -4.55 15.31 2.25 0.03 -4.52 16 15 F -0.24 -4.68 15.32 2.25 0.03 -4.64 16 16 F -0.13 -2.41 15.32 2.25 0.03 -2.37 16 17 F -0.16 -3.34 15.31 2.25 0.03 -3.31 16 18 C -0.13 -1.79 8.62 -39.58 -0.34 -2.13 16 19 C 0.04 0.58 9.52 -39.58 -0.38 0.20 16 20 C 0.48 12.71 7.23 36.00 0.26 12.97 16 21 O -0.68 -19.85 17.59 -20.23 -0.36 -20.20 16 22 O -0.69 -20.99 18.00 -20.22 -0.36 -21.35 16 23 H 0.05 0.66 7.75 -51.93 -0.40 0.26 16 24 H 0.05 0.59 8.14 -51.93 -0.42 0.16 16 25 H 0.06 0.74 8.14 -51.93 -0.42 0.32 16 26 H 0.08 1.34 8.14 -51.93 -0.42 0.92 16 27 H 0.07 1.13 8.14 -51.93 -0.42 0.71 16 28 H 0.42 6.01 8.84 -34.47 -0.30 5.71 16 29 H 0.19 2.26 7.62 -52.48 -0.40 1.86 16 30 H 0.19 2.48 7.40 -52.49 -0.39 2.09 16 31 H 0.18 2.07 7.40 -52.48 -0.39 1.68 16 32 H 0.19 1.81 7.62 -52.49 -0.40 1.41 16 LS Contribution 316.76 15.07 4.77 4.77 Total: -1.00 -37.94 316.76 -4.29 -42.23 By element: Atomic # 1 Polarization: 20.70 SS G_CDS: -4.36 Total: 16.33 kcal Atomic # 6 Polarization: 4.87 SS G_CDS: -1.58 Total: 3.30 kcal Atomic # 7 Polarization: -17.46 SS G_CDS: -0.03 Total: -17.49 kcal Atomic # 8 Polarization: -70.19 SS G_CDS: -2.66 Total: -72.85 kcal Atomic # 9 Polarization: -15.56 SS G_CDS: 0.18 Total: -15.39 kcal Atomic # 16 Polarization: 39.71 SS G_CDS: -0.61 Total: 39.09 kcal Total LS contribution 4.77 Total: 4.77 kcal Total: -37.94 -4.29 -42.23 kcal The number of atoms in the molecule is 32 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. REAL300010858910.mol2 33 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 239.786 kcal (2) G-P(sol) polarization free energy of solvation -37.942 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 201.844 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.292 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.234 kcal (6) G-S(sol) free energy of system = (1) + (5) 197.552 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.56 seconds