Wall clock time and date at job start Wed Jan 15 2020 12:54:04 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 O 2 2 C 1.21285 * 1 3 3 C 1.50690 * 119.99802 * 2 1 4 4 C 1.52997 * 109.47490 * 0.02562 * 3 2 1 5 5 O 1.42662 * 109.46873 * 65.12444 * 4 3 2 6 Xx 1.42104 * 108.78427 * 119.96403 * 5 4 3 7 6 O 1.42005 * 126.48073 * 180.02562 * 6 5 4 8 7 C 1.57029 * 107.04392 * 0.02562 * 6 5 4 9 8 C 1.39094 * 132.97429 * 180.02562 * 8 6 5 10 9 C 1.38062 * 119.71201 * 180.25549 * 9 8 6 11 10 C 1.38405 * 120.05404 * 359.52830 * 10 9 8 12 11 C 1.38364 * 120.37999 * 0.45429 * 11 10 9 13 12 C 1.37975 * 120.07587 * 359.78214 * 12 11 10 14 13 N 1.34772 * 119.99659 * 180.02562 * 2 1 3 15 14 C 1.46500 * 120.00388 * 359.97438 * 14 2 1 16 15 C 1.55156 * 111.00612 * 158.18383 * 15 14 2 17 16 C 1.54328 * 102.94450 * 153.57605 * 16 15 14 18 17 N 1.47027 * 107.26781 * 337.80609 * 17 16 15 19 18 C 1.34779 * 125.64510 * 178.99740 * 18 17 16 20 19 O 1.21592 * 120.00026 * 179.97438 * 19 18 17 21 20 C 1.47512 * 120.00021 * 359.97376 * 19 18 17 22 21 N 1.31173 * 122.58030 * 359.71242 * 21 19 18 23 22 S 1.56192 * 108.93455 * 179.85172 * 22 21 19 24 23 N 1.69341 * 97.40149 * 0.35759 * 23 22 21 25 24 C 1.30926 * 106.29461 * 359.79051 * 24 23 22 26 25 O 1.35793 * 123.73234 * 180.02562 * 25 24 23 27 26 C 1.47466 * 108.72163 * 358.97240 * 18 17 16 28 27 H 1.09001 * 109.47122 * 239.99933 * 3 2 1 29 28 H 1.09002 * 109.46805 * 120.00896 * 3 2 1 30 29 H 1.08998 * 109.49569 * 305.07376 * 4 3 2 31 30 H 0.96698 * 113.99655 * 359.97438 * 7 6 5 32 31 H 1.08002 * 120.14129 * 359.97135 * 9 8 6 33 32 H 1.07996 * 119.97586 * 179.72293 * 10 9 8 34 33 H 1.08003 * 119.80641 * 180.21717 * 11 10 9 35 34 H 1.08001 * 119.96036 * 179.76500 * 12 11 10 36 35 H 0.96999 * 119.99996 * 179.97438 * 14 2 1 37 36 H 1.08994 * 110.88589 * 34.29623 * 15 14 2 38 37 H 1.09007 * 110.71765 * 271.93497 * 16 15 14 39 38 H 1.08999 * 110.72332 * 35.21049 * 16 15 14 40 39 H 1.08993 * 109.88326 * 97.21948 * 17 16 15 41 40 H 1.08997 * 109.87960 * 218.23239 * 17 16 15 42 41 H 1.08999 * 110.34895 * 265.25404 * 27 18 17 43 42 H 1.09007 * 110.39810 * 142.91731 * 27 18 17 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2128 0.0000 0.0000 3 6 1.9663 1.3050 0.0000 4 6 0.9721 2.4680 0.0006 5 8 0.2335 2.4615 1.2212 6 8 -0.0908 4.0774 3.1497 7 6 1.4358 4.5355 1.0065 8 6 2.0013 5.7978 1.1532 9 6 2.8392 6.2904 0.1727 10 6 3.1217 5.5259 -0.9459 11 6 2.5612 4.2697 -1.0948 12 6 1.7186 3.7690 -0.1237 13 7 1.8866 -1.1672 -0.0005 14 6 1.1541 -2.4359 -0.0005 15 6 2.0404 -3.5898 -0.5394 16 6 1.4367 -4.8363 0.1414 17 7 0.7184 -4.3749 1.3384 18 6 0.0364 -5.1595 2.1963 19 8 -0.5218 -4.6672 3.1578 20 6 -0.0329 -6.6153 1.9687 21 7 0.5453 -7.1986 0.9459 22 16 0.2734 -8.7349 1.0184 23 7 -0.6560 -8.7255 2.4339 24 6 -0.7228 -7.4766 2.8211 25 8 -1.3898 -7.0656 3.9303 26 6 0.8680 -2.9118 1.4456 27 1 2.5929 1.3628 -0.8900 28 1 2.5930 1.3627 0.8899 29 1 0.2866 2.3610 -0.8400 30 1 -0.6727 3.4144 3.5458 31 1 1.7822 6.3918 2.0282 32 1 3.2770 7.2718 0.2801 33 1 3.7805 5.9138 -1.7089 34 1 2.7834 3.6804 -1.9722 35 1 2.8566 -1.1673 -0.0009 36 1 0.2311 -2.3517 -0.5739 37 1 1.9583 -3.6650 -1.6238 38 1 3.0789 -3.4512 -0.2388 39 1 0.7438 -5.3313 -0.5389 40 1 2.2322 -5.5250 0.4260 41 1 1.7040 -2.6632 2.0993 42 1 -0.0526 -2.4620 1.8178 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 No. of singly occupied orbitals= 1 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) 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300031996083.mol2 43 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 12:54:04 Heat of formation + Delta-G solvation = 83.947365 kcal Electronic energy + Delta-G solvation = -32680.495491 eV Core-core repulsion = 27796.772010 eV Total energy + Delta-G solvation = -4883.723481 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 33.11 seconds Orbital eigenvalues (eV) -40.42745 -40.06480 -39.43565 -38.14164 -36.81023 -35.68545 -34.20974 -32.87868 -31.88945 -31.68297 -30.95520 -30.87810 -30.26126 -29.80313 -28.29660 -25.78045 -24.65177 -23.16248 -22.78603 -21.63272 -21.02975 -20.30223 -20.00748 -18.63919 -17.95874 -17.65100 -16.91940 -16.68774 -16.31874 -16.22088 -15.50414 -15.36676 -15.12870 -15.02779 -14.63789 -14.38508 -14.21230 -14.03560 -13.76209 -13.52078 -13.45533 -13.33940 -13.25028 -13.12275 -12.90397 -12.54952 -12.34275 -12.00849 -11.91996 -11.66508 -11.50715 -11.47706 -10.89976 -10.61558 -10.48917 -10.18335 -10.06685 -9.90808 -9.83225 -9.49823 -9.32927 -9.25818 -9.13578 -8.71045 -8.70184 -8.24689 -7.85241 -6.34508 -5.72398 -1.91557 0.29606 0.33646 1.33792 2.41765 2.62298 2.71718 2.90078 3.05910 3.40594 3.52845 3.77082 3.89695 4.12840 4.30921 4.34363 4.35684 4.36922 4.60225 4.66034 4.74169 4.91150 4.92659 4.93639 5.05440 5.19034 5.23675 5.32545 5.37741 5.43661 5.47915 5.58538 5.62458 5.74231 5.74605 5.76941 5.95856 5.99867 6.05763 6.11765 6.34461 6.42540 6.51415 6.73845 7.38659 7.60929 7.81694 8.16925 8.20691 8.79749 9.01051 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.020618 B = 0.001734 C = 0.001624 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1357.739746 B =16142.877821 C =17237.658116 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.518 6.518 2 C 0.517 3.483 3 C -0.156 4.156 4 C 0.135 3.865 5 O -0.408 6.408 6 O -0.625 6.625 7 C 0.238 3.762 8 C -0.126 4.126 9 C -0.086 4.086 10 C -0.111 4.111 11 C -0.099 4.099 12 C -0.082 4.082 13 N -0.725 5.725 14 C 0.134 3.866 15 C -0.138 4.138 16 C 0.121 3.879 17 N -0.614 5.614 18 C 0.615 3.385 19 O -0.495 6.495 20 C -0.025 4.025 21 N -0.498 5.498 22 S 0.439 5.561 23 N -0.582 5.582 24 C 0.377 3.623 25 O -0.608 6.608 26 C 0.100 3.900 27 H 0.095 0.905 28 H 0.099 0.901 29 H 0.089 0.911 30 H 0.344 0.656 31 H 0.160 0.840 32 H 0.156 0.844 33 H 0.147 0.853 34 H 0.155 0.845 35 H 0.400 0.600 36 H 0.105 0.895 37 H 0.087 0.913 38 H 0.080 0.920 39 H 0.076 0.924 40 H 0.075 0.925 41 H 0.067 0.933 42 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.079 21.559 -17.942 33.370 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 O -0.391 6.391 2 C 0.303 3.697 3 C -0.197 4.197 4 C 0.071 3.929 5 O -0.345 6.345 6 O -0.454 6.454 7 C 0.220 3.780 8 C -0.143 4.143 9 C -0.104 4.104 10 C -0.129 4.129 11 C -0.117 4.117 12 C -0.083 4.083 13 N -0.377 5.377 14 C 0.028 3.972 15 C -0.177 4.177 16 C -0.003 4.003 17 N -0.352 5.352 18 C 0.399 3.601 19 O -0.366 6.366 20 C -0.215 4.215 21 N -0.343 5.343 22 S 0.474 5.526 23 N -0.460 5.460 24 C 0.160 3.840 25 O -0.516 6.516 26 C -0.024 4.024 27 H 0.113 0.887 28 H 0.117 0.883 29 H 0.106 0.894 30 H 0.179 0.821 31 H 0.178 0.822 32 H 0.173 0.827 33 H 0.164 0.836 34 H 0.173 0.827 35 H 0.234 0.766 36 H 0.123 0.877 37 H 0.106 0.894 38 H 0.098 0.902 39 H 0.094 0.906 40 H 0.094 0.906 41 H 0.085 0.915 42 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges 17.297 21.042 -18.063 32.684 hybrid contribution -0.358 0.656 1.392 1.580 sum 16.939 21.698 -16.671 32.182 Atomic orbital electron populations 1.90782 1.13820 1.87267 1.47275 1.20496 0.88403 0.85085 0.75729 1.22287 0.99704 0.93169 1.04511 1.19897 0.91873 0.86388 0.94744 1.95079 1.62724 1.47353 1.29294 1.93468 1.70437 1.38684 1.42771 1.31080 0.82479 0.90086 0.74326 1.21630 0.96955 0.93705 1.02052 1.21179 0.96848 1.00694 0.91688 1.21427 0.99519 0.93667 0.98267 1.21102 0.95627 0.96462 0.98463 1.23241 0.97966 0.96272 0.90825 1.45873 1.09948 1.05123 1.76797 1.22061 0.96546 0.82380 0.96239 1.23000 0.99458 0.94019 1.01207 1.21911 0.96574 0.95083 0.86701 1.48157 1.53236 1.06972 1.26886 1.16663 0.78276 0.83516 0.81677 1.90859 1.44023 1.73490 1.28269 1.22967 1.05617 0.97273 0.95630 1.72404 1.23325 1.13652 1.24966 1.81575 1.42154 1.03079 1.25750 1.77534 1.32234 1.22269 1.13977 1.20859 0.87324 0.84832 0.91013 1.93965 1.51176 1.82349 1.24061 1.22507 1.02865 0.80516 0.96513 0.88682 0.88250 0.89371 0.82113 0.82236 0.82673 0.83561 0.82733 0.76557 0.87660 0.89427 0.90188 0.90570 0.90649 0.91464 0.89731 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 375. 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 O -0.52 -9.55 15.12 -8.77 -0.13 -9.69 16 2 C 0.52 6.81 7.71 -10.99 -0.08 6.72 16 3 C -0.16 -1.51 5.39 -27.89 -0.15 -1.66 16 4 C 0.14 1.68 3.12 -27.97 -0.09 1.59 16 5 O -0.41 -7.58 13.93 -63.49 -0.88 -8.46 16 6 O -0.62 -12.08 18.54 -56.57 -1.05 -13.13 16 7 C 0.24 2.58 10.28 -38.81 -0.40 2.18 16 8 C -0.13 -0.84 10.09 -39.33 -0.40 -1.24 16 9 C -0.09 -0.28 10.04 -39.58 -0.40 -0.68 16 10 C -0.11 -0.30 10.04 -39.47 -0.40 -0.69 16 11 C -0.10 -0.43 10.04 -39.63 -0.40 -0.82 16 12 C -0.08 -0.71 5.57 -104.35 -0.58 -1.29 16 13 N -0.72 -7.54 5.21 -51.73 -0.27 -7.81 16 14 C 0.13 1.70 3.37 -65.78 -0.22 1.48 16 15 C -0.14 -1.38 6.59 -24.89 -0.16 -1.54 16 16 C 0.12 1.75 5.46 -3.06 -0.02 1.74 16 17 N -0.61 -11.72 3.33 -171.71 -0.57 -12.29 16 18 C 0.61 15.27 7.84 -12.48 -0.10 15.17 16 19 O -0.50 -14.40 15.98 -13.00 -0.21 -14.61 16 20 C -0.03 -0.65 6.62 -83.92 -0.56 -1.20 16 21 N -0.50 -10.49 8.35 24.02 0.20 -10.29 16 22 S 0.44 8.80 24.20 -107.50 -2.60 6.20 16 23 N -0.58 -15.60 12.18 28.49 0.35 -15.25 16 24 C 0.38 11.20 8.19 -17.49 -0.14 11.06 16 25 O -0.61 -21.24 17.64 -37.38 -0.66 -21.90 16 26 C 0.10 1.69 6.60 -2.51 -0.02 1.67 16 27 H 0.09 0.50 8.14 -51.93 -0.42 0.07 16 28 H 0.10 0.92 8.14 -51.93 -0.42 0.50 16 29 H 0.09 1.13 7.95 -51.93 -0.41 0.71 16 30 H 0.34 6.06 9.30 45.56 0.42 6.48 16 31 H 0.16 0.94 8.06 -52.49 -0.42 0.51 16 32 H 0.16 0.03 8.06 -52.49 -0.42 -0.39 16 33 H 0.15 -0.04 8.06 -52.48 -0.42 -0.46 16 34 H 0.16 0.25 8.06 -52.49 -0.42 -0.18 16 35 H 0.40 2.68 8.54 -40.82 -0.35 2.34 16 36 H 0.11 1.53 7.63 -51.93 -0.40 1.13 16 37 H 0.09 0.70 8.14 -51.93 -0.42 0.28 16 38 H 0.08 0.63 8.00 -51.93 -0.42 0.22 16 39 H 0.08 1.15 7.51 -51.93 -0.39 0.76 16 40 H 0.08 1.10 7.64 -51.93 -0.40 0.70 16 41 H 0.07 1.06 8.14 -51.93 -0.42 0.64 16 42 H 0.08 1.68 8.04 -51.92 -0.42 1.27 16 LS Contribution 380.83 15.07 5.74 5.74 Total: -1.00 -44.51 380.83 -9.93 -54.44 By element: Atomic # 1 Polarization: 20.31 SS G_CDS: -5.74 Total: 14.57 kcal Atomic # 6 Polarization: 36.57 SS G_CDS: -4.11 Total: 32.46 kcal Atomic # 7 Polarization: -45.35 SS G_CDS: -0.29 Total: -45.64 kcal Atomic # 8 Polarization: -64.85 SS G_CDS: -2.93 Total: -67.78 kcal Atomic # 16 Polarization: 8.80 SS G_CDS: -2.60 Total: 6.20 kcal Total LS contribution 5.74 Total: 5.74 kcal Total: -44.51 -9.93 -54.44 kcal The number of atoms in the molecule is 42 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. REAL300031996083.mol2 43 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 138.392 kcal (2) G-P(sol) polarization free energy of solvation -44.512 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 93.880 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.932 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.445 kcal (6) G-S(sol) free energy of system = (1) + (5) 83.947 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 33.11 seconds