Wall clock time and date at job start Tue Jan 14 2020 12:00:49 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 1.52999 * 109.46623 * 2 1 4 4 N 1.46504 * 109.46795 * 174.99907 * 3 2 1 5 5 C 1.34774 * 120.00039 * 180.02562 * 4 3 2 6 6 O 1.21287 * 120.00216 * 0.02562 * 5 4 3 7 7 C 1.50700 * 120.00355 * 179.97438 * 5 4 3 8 8 S 1.80994 * 109.47495 * 179.97438 * 7 5 4 9 9 C 1.76205 * 100.00225 * 180.02562 * 8 7 5 10 10 N 1.30184 * 125.67233 * 0.31041 * 9 8 7 11 11 N 1.40169 * 108.02886 * 179.97438 * 10 9 8 12 12 C 1.34906 * 107.41146 * 359.97438 * 11 10 9 13 13 O 1.21829 * 126.21423 * 179.97438 * 12 11 10 14 14 N 1.34787 * 107.57436 * 359.73153 * 12 11 10 15 15 N 1.46496 * 109.46995 * 120.00063 * 2 1 3 16 16 C 1.34779 * 119.99965 * 85.00573 * 15 2 1 17 17 O 1.21276 * 120.00091 * 359.97438 * 16 15 2 18 18 C 1.50698 * 119.99670 * 179.97438 * 16 15 2 19 Xx 1.81008 * 109.46889 * 179.97438 * 18 16 15 20 19 F 6.49537 * 100.95711 * 163.31842 * 2 1 3 21 20 F 1.61000 * 89.99602 * 45.00153 * 19 18 16 22 21 F 1.60998 * 90.00047 * 225.00171 * 19 18 16 23 22 F 1.61004 * 89.99733 * 134.99962 * 19 18 16 24 23 F 1.61005 * 89.99916 * 315.00018 * 19 18 16 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 28 27 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 29 28 H 1.08997 * 109.47756 * 294.99575 * 3 2 1 30 29 H 1.09001 * 109.47317 * 55.00458 * 3 2 1 31 30 H 0.97002 * 120.00414 * 359.97438 * 4 3 2 32 31 H 1.08999 * 109.47131 * 300.00410 * 7 5 4 33 32 H 1.09005 * 109.46978 * 60.00111 * 7 5 4 34 33 H 0.97007 * 126.29678 * 179.97438 * 11 10 9 35 34 H 0.97003 * 119.99991 * 264.99646 * 15 2 1 36 35 H 1.08999 * 109.47222 * 299.99529 * 18 16 15 37 36 H 1.09005 * 109.47434 * 60.00122 * 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 2.0399 1.4425 0.0000 4 7 3.5000 1.4443 0.1204 5 6 4.1729 2.6118 0.1424 6 8 3.5697 3.6611 0.0630 7 6 5.6748 2.6138 0.2668 8 16 6.2781 4.3202 0.2667 9 6 8.0099 4.0326 0.4179 10 7 8.5819 2.8656 0.4935 11 7 9.9647 3.0665 0.6034 12 6 10.1816 4.3980 0.5887 13 8 11.2640 4.9518 0.6654 14 7 8.9837 5.0041 0.4684 15 7 2.0184 -0.6906 1.1961 16 6 2.1472 -2.0322 1.1943 17 8 1.8584 -2.6678 0.2026 18 6 2.6500 -2.7425 2.4246 19 9 2.7647 -6.1086 1.8305 20 9 3.3898 -4.2483 0.6771 21 9 2.0306 -4.7998 3.5436 22 9 4.1688 -4.5943 2.7884 23 9 1.2516 -4.4538 1.4323 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 1.8933 -0.5138 -0.8900 28 1 1.7517 1.9299 -0.9313 29 1 1.6053 1.9815 0.8419 30 1 3.9824 0.6053 0.1851 31 1 5.9628 2.1262 1.1982 32 1 6.1098 2.0750 -0.5750 33 1 10.6414 2.3753 0.6765 34 1 2.2491 -0.1823 1.9894 35 1 3.6493 -2.3824 2.6691 36 1 1.9777 -2.5437 3.2593 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300024756491.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:00:49 Heat of formation + Delta-G solvation = 292.011179 kcal Electronic energy + Delta-G solvation = -32550.237073 eV Core-core repulsion = 26628.594136 eV Total energy + Delta-G solvation = -5921.642937 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.080 amu Computer time = 23.13 seconds Orbital eigenvalues (eV) -43.40238 -43.22157 -42.97657 -42.87537 -42.63348 -41.23534 -39.87337 -39.40501 -37.35176 -34.96068 -34.61873 -32.89885 -30.46677 -30.11709 -29.82834 -27.93631 -26.47547 -22.79833 -21.81122 -21.48284 -20.87652 -19.42169 -18.85990 -17.80131 -17.18617 -17.08212 -16.76759 -16.20253 -15.84844 -15.32306 -15.22773 -14.77365 -14.37393 -14.13085 -14.09493 -13.84973 -13.74540 -13.63241 -13.61731 -13.54487 -13.46092 -13.31463 -13.20304 -13.01473 -12.88656 -12.78922 -12.73824 -12.56264 -12.50052 -12.45740 -12.40603 -11.88366 -11.64589 -11.22193 -11.00982 -10.85926 -10.83293 -10.43777 -10.22211 -10.19579 -10.07441 -9.64085 -8.77917 -8.41562 -7.93983 -7.02478 -6.32238 -4.19493 -3.65819 -2.79305 1.00775 1.28528 1.77354 2.32966 2.73416 2.79973 2.90492 2.96977 3.03476 3.61086 3.72444 4.19653 4.35579 4.46517 4.66378 4.76517 4.81921 5.02225 5.11294 5.12464 5.22623 5.30256 5.43694 5.46171 5.85352 5.94976 6.64792 6.91331 6.94786 7.52591 7.81952 8.08131 8.44985 9.91680 10.22919 Molecular weight = 366.08amu Principal moments of inertia in cm(-1) A = 0.011045 B = 0.002217 C = 0.001905 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2534.382508 B =12628.115765 C =14691.741353 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.166 4.166 2 C 0.136 3.864 3 C 0.112 3.888 4 N -0.737 5.737 5 C 0.538 3.462 6 O -0.515 6.515 7 C -0.155 4.155 8 S 0.059 5.941 9 C 0.200 3.800 10 N -0.397 5.397 11 N -0.584 5.584 12 C 0.580 3.420 13 O -0.646 6.646 14 N -0.651 5.651 15 N -0.709 5.709 16 C 0.465 3.535 17 O -0.447 6.447 18 C 0.385 3.615 19 F -0.137 7.137 20 F -0.124 7.124 21 F -0.211 7.211 22 F -0.200 7.200 23 F -0.133 7.133 24 H 0.070 0.930 25 H 0.068 0.932 26 H 0.080 0.920 27 H 0.108 0.892 28 H 0.094 0.906 29 H 0.082 0.918 30 H 0.403 0.597 31 H 0.117 0.883 32 H 0.118 0.882 33 H 0.404 0.596 34 H 0.412 0.588 35 H 0.192 0.808 36 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -25.339 -13.616 4.463 29.109 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 -0.225 4.225 2 C 0.034 3.966 3 C -0.013 4.013 4 N -0.392 5.392 5 C 0.323 3.677 6 O -0.389 6.389 7 C -0.307 4.307 8 S 0.284 5.716 9 C -0.193 4.193 10 N -0.241 5.241 11 N -0.334 5.334 12 C 0.272 3.728 13 O -0.529 6.529 14 N -0.425 5.425 15 N -0.365 5.365 16 C 0.247 3.753 17 O -0.317 6.317 18 C 0.338 3.662 19 F -0.137 7.137 20 F -0.122 7.122 21 F -0.209 7.209 22 F -0.198 7.198 23 F -0.131 7.131 24 H 0.089 0.911 25 H 0.087 0.913 26 H 0.099 0.901 27 H 0.126 0.874 28 H 0.112 0.888 29 H 0.100 0.900 30 H 0.237 0.763 31 H 0.135 0.865 32 H 0.136 0.864 33 H 0.244 0.756 34 H 0.248 0.752 35 H 0.209 0.791 36 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges -26.193 -11.995 3.572 29.029 hybrid contribution 1.964 -2.823 0.538 3.481 sum -24.228 -14.819 4.109 28.697 Atomic orbital electron populations 1.22167 0.92698 1.03792 1.03799 1.21574 0.95808 0.91820 0.87411 1.21736 0.80577 0.94254 1.04685 1.45885 1.07013 1.09039 1.77291 1.19957 0.88736 0.83495 0.75527 1.90772 1.69674 1.30867 1.47580 1.23517 0.94263 1.04429 1.08487 1.85691 0.90559 1.01740 1.93604 1.25921 0.99372 0.92360 1.01669 1.76834 0.89799 1.20762 1.36727 1.48614 1.04579 1.09151 1.71038 1.19509 0.89775 0.80593 0.82907 1.90712 1.26746 1.69938 1.65552 1.74371 0.96722 1.25900 1.45479 1.45971 1.67819 1.03852 1.18877 1.20282 0.81418 0.83701 0.89915 1.91066 1.44574 1.63839 1.32245 1.31227 1.10223 0.27375 0.97387 1.99999 1.89712 1.91577 1.32414 1.99920 1.97427 1.82204 1.32666 1.99923 1.99112 1.97724 1.24186 1.99924 1.74673 1.98076 1.47127 1.99919 1.76721 1.83913 1.52592 0.91072 0.91329 0.90076 0.87420 0.88751 0.89958 0.76279 0.86487 0.86402 0.75566 0.75197 0.79117 0.79284 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 488. 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 -0.17 -0.23 9.48 37.16 0.35 0.12 16 2 C 0.14 0.19 2.73 -67.93 -0.19 0.00 16 3 C 0.11 0.33 5.23 -4.04 -0.02 0.31 16 4 N -0.74 -3.65 5.39 -60.29 -0.32 -3.97 16 5 C 0.54 5.54 7.85 -10.99 -0.09 5.45 16 6 O -0.51 -7.24 15.86 5.55 0.09 -7.15 16 7 C -0.16 -1.98 5.67 36.01 0.20 -1.77 16 8 S 0.06 1.13 21.45 -107.50 -2.31 -1.17 16 9 C 0.20 5.05 8.33 -88.20 -0.73 4.32 16 10 N -0.40 -9.72 11.98 30.72 0.37 -9.35 16 11 N -0.58 -15.43 7.39 27.70 0.20 -15.22 16 12 C 0.58 18.05 9.41 -86.79 -0.82 17.24 16 13 O -0.65 -21.87 18.06 5.07 0.09 -21.78 16 14 N -0.65 -19.73 11.63 -16.34 -0.19 -19.92 16 15 N -0.71 0.59 4.52 -53.81 -0.24 0.34 16 16 C 0.47 0.89 7.12 -10.99 -0.08 0.81 16 17 O -0.45 -3.39 12.13 5.56 0.07 -3.33 16 18 C 0.38 -0.01 5.47 36.00 0.20 0.19 16 19 F -0.14 -2.24 16.66 2.25 0.04 -2.21 16 20 F -0.12 -1.52 13.71 2.25 0.03 -1.49 16 21 F -0.21 -2.27 15.88 2.25 0.04 -2.23 16 22 F -0.20 -2.24 15.87 2.25 0.04 -2.21 16 23 F -0.13 -1.57 13.71 2.25 0.03 -1.54 16 24 H 0.07 0.22 8.14 -51.93 -0.42 -0.21 16 25 H 0.07 0.03 8.14 -51.93 -0.42 -0.39 16 26 H 0.08 0.11 8.14 -51.93 -0.42 -0.32 16 27 H 0.11 0.32 7.58 -51.93 -0.39 -0.07 16 28 H 0.09 0.39 8.14 -51.93 -0.42 -0.04 16 29 H 0.08 0.22 8.14 -51.93 -0.42 -0.20 16 30 H 0.40 1.13 8.14 -40.82 -0.33 0.80 16 31 H 0.12 1.33 8.14 -51.92 -0.42 0.91 16 32 H 0.12 1.47 8.14 -51.91 -0.42 1.04 16 33 H 0.40 9.24 8.96 -182.54 -1.64 7.60 16 34 H 0.41 -1.68 8.60 -40.82 -0.35 -2.03 16 35 H 0.19 -0.92 7.65 -51.93 -0.40 -1.32 16 36 H 0.19 -1.01 7.65 -51.93 -0.40 -1.41 16 LS Contribution 351.10 15.07 5.29 5.29 Total: -1.00 -50.49 351.10 -4.42 -54.91 By element: Atomic # 1 Polarization: 10.82 SS G_CDS: -6.47 Total: 4.35 kcal Atomic # 6 Polarization: 27.84 SS G_CDS: -1.17 Total: 26.67 kcal Atomic # 7 Polarization: -47.94 SS G_CDS: -0.19 Total: -48.13 kcal Atomic # 8 Polarization: -32.50 SS G_CDS: 0.25 Total: -32.25 kcal Atomic # 9 Polarization: -9.84 SS G_CDS: 0.17 Total: -9.67 kcal Atomic # 16 Polarization: 1.13 SS G_CDS: -2.31 Total: -1.17 kcal Total LS contribution 5.29 Total: 5.29 kcal Total: -50.49 -4.42 -54.91 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. REAL300024756491.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 346.922 kcal (2) G-P(sol) polarization free energy of solvation -50.493 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 296.429 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.418 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.911 kcal (6) G-S(sol) free energy of system = (1) + (5) 292.011 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.15 seconds