Wall clock time and date at job start Wed Jan 15 2020 13:44:33 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 1.21279 * 1 3 3 C 1.50710 * 119.99583 * 2 1 4 4 C 1.52994 * 109.46958 * 0.02562 * 3 2 1 5 5 O 1.42655 * 109.50537 * 66.45365 * 4 3 2 6 Xx 1.42110 * 108.78692 * 119.98550 * 5 4 3 7 6 O 1.42001 * 126.47991 * 180.02562 * 6 5 4 8 7 C 1.57024 * 107.03877 * 359.97438 * 6 5 4 9 8 C 1.39096 * 132.97104 * 180.02562 * 8 6 5 10 9 C 1.38063 * 119.71376 * 179.97438 * 9 8 6 11 10 C 1.38401 * 120.05428 * 359.97438 * 10 9 8 12 11 C 1.38367 * 120.38177 * 359.97438 * 11 10 9 13 12 C 1.37980 * 120.07456 * 0.04987 * 12 11 10 14 13 N 1.34779 * 120.00471 * 180.02562 * 2 1 3 15 14 C 1.47580 * 134.48754 * 359.97438 * 14 2 1 16 15 C 1.53952 * 86.11411 * 155.36811 * 15 14 2 17 16 C 1.52996 * 113.74371 * 137.95243 * 16 15 14 18 17 N 1.46498 * 109.47059 * 174.99918 * 17 16 15 19 18 C 1.34777 * 119.99828 * 179.72339 * 18 17 16 20 19 O 1.21593 * 119.99949 * 0.28071 * 19 18 17 21 20 C 1.47511 * 119.99935 * 180.27949 * 19 18 17 22 21 N 1.31166 * 122.58213 * 359.70668 * 21 19 18 23 22 S 1.56191 * 108.93806 * 179.88966 * 22 21 19 24 23 N 1.69338 * 97.40054 * 0.33237 * 23 22 21 25 24 C 1.30923 * 106.29785 * 359.80418 * 24 23 22 26 25 O 1.35786 * 123.73800 * 179.97438 * 25 24 23 27 26 C 1.47579 * 134.49423 * 180.02562 * 14 2 1 28 27 H 1.09002 * 109.46749 * 120.00294 * 3 2 1 29 28 H 1.09002 * 109.46833 * 239.99689 * 3 2 1 30 29 H 1.08998 * 109.49739 * 306.37497 * 4 3 2 31 30 H 0.96700 * 113.99952 * 359.97191 * 7 6 5 32 31 H 1.08003 * 120.13920 * 359.97438 * 9 8 6 33 32 H 1.07995 * 119.97379 * 179.97438 * 10 9 8 34 33 H 1.07998 * 119.80685 * 180.02562 * 11 10 9 35 34 H 1.08000 * 119.96484 * 180.02562 * 12 11 10 36 35 H 1.08999 * 113.76664 * 41.07237 * 15 14 2 37 36 H 1.08991 * 113.77344 * 269.66783 * 15 14 2 38 37 H 1.09001 * 113.74107 * 269.15655 * 16 15 14 39 38 H 1.09004 * 109.47066 * 55.00186 * 17 16 15 40 39 H 1.08994 * 109.46974 * 295.00333 * 17 16 15 41 40 H 0.97001 * 120.00384 * 0.02562 * 18 17 16 42 41 H 1.08991 * 113.77239 * 90.32848 * 27 14 2 43 42 H 1.08998 * 113.76530 * 318.92823 * 27 14 2 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 1.9662 1.3052 0.0000 4 6 0.9719 2.4680 0.0006 5 8 0.2546 2.4806 1.2336 6 8 -0.0370 4.1266 3.1419 7 6 1.4533 4.5505 0.9664 8 6 2.0213 5.8148 1.0837 9 6 2.8476 6.2892 0.0846 10 6 3.1089 5.5084 -1.0279 11 6 2.5464 4.2499 -1.1473 12 6 1.7186 3.7655 -0.1553 13 7 1.8868 -1.1672 -0.0005 14 6 1.4922 -2.5892 -0.0007 15 6 2.8652 -2.8619 -0.6415 16 6 3.5760 -4.0926 -0.0749 17 7 4.8096 -4.3336 -0.8274 18 6 5.6075 -5.3691 -0.4996 19 8 5.3008 -6.1064 0.4174 20 6 6.8528 -5.6082 -1.2533 21 7 7.2294 -4.8488 -2.2543 22 16 8.5854 -5.3843 -2.8146 23 7 8.7604 -6.6903 -1.7510 24 6 7.7173 -6.6625 -0.9603 25 8 7.5007 -7.5611 0.0344 26 6 3.3156 -1.5364 -0.0002 27 1 2.5929 1.3629 0.8900 28 1 2.5929 1.3630 -0.8900 29 1 0.2720 2.3487 -0.8264 30 1 -0.6118 3.4698 3.5583 31 1 1.8167 6.4227 1.9527 32 1 3.2904 7.2704 0.1712 33 1 3.7562 5.8833 -1.8069 34 1 2.7552 3.6461 -2.0181 35 1 0.6498 -2.8113 -0.6558 36 1 1.3807 -3.0144 0.9967 37 1 2.8525 -2.8426 -1.7312 38 1 2.9227 -4.9610 -0.1605 39 1 3.8177 -3.9218 0.9741 40 1 5.0544 -3.7453 -1.5588 41 1 3.7392 -1.6525 0.9973 42 1 3.9293 -0.9178 -0.6550 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 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 REAL300032233155.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 13:44:33 Heat of formation + Delta-G solvation = 103.412337 kcal Electronic energy + Delta-G solvation = -31950.763596 eV Core-core repulsion = 27067.884180 eV Total energy + Delta-G solvation = -4882.879416 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 = 42.00 seconds Orbital eigenvalues (eV) -40.71222 -40.23901 -39.48701 -38.30747 -37.46641 -35.81224 -34.34317 -32.72438 -32.10866 -31.95156 -31.17814 -31.05665 -30.20620 -29.50214 -26.72835 -26.50315 -24.99874 -24.22429 -22.94247 -21.48218 -20.82966 -20.56486 -19.13486 -18.99447 -17.79456 -17.68425 -16.98767 -16.87461 -16.43573 -16.23307 -15.88179 -15.55034 -15.41638 -15.12706 -14.86673 -14.55304 -14.35110 -14.18711 -14.03165 -13.71271 -13.48750 -13.34137 -13.24367 -13.00936 -12.93502 -12.84683 -12.75774 -12.11572 -11.98026 -11.79452 -11.61259 -11.46005 -11.04830 -10.56272 -10.55182 -10.48868 -10.22336 -10.04421 -9.92310 -9.50607 -9.47104 -9.15714 -8.92829 -8.87938 -8.73905 -8.60536 -7.70106 -6.38490 -5.86045 -2.13487 0.14212 0.19779 1.39739 2.44911 2.51730 2.57861 2.67390 3.15378 3.45666 3.50617 3.58555 3.70363 4.00132 4.13003 4.18037 4.20676 4.22968 4.45667 4.57615 4.61956 4.67814 4.81668 4.84670 4.90613 4.99412 5.04492 5.14583 5.20829 5.22984 5.33341 5.38000 5.41409 5.51766 5.56895 5.62912 5.63466 5.72998 5.79262 5.91043 6.04308 6.28538 6.52932 6.77548 7.32503 7.49307 7.86648 8.03708 8.30061 8.82263 9.16698 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.012422 B = 0.001681 C = 0.001546 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2253.434468 B =16655.255463 C =18107.453999 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.529 6.529 2 C 0.541 3.459 3 C -0.152 4.152 4 C 0.134 3.866 5 O -0.401 6.401 6 O -0.609 6.609 7 C 0.243 3.757 8 C -0.124 4.124 9 C -0.083 4.083 10 C -0.107 4.107 11 C -0.095 4.095 12 C -0.080 4.080 13 N -0.650 5.650 14 C 0.118 3.882 15 C -0.133 4.133 16 C 0.131 3.869 17 N -0.728 5.728 18 C 0.603 3.397 19 O -0.501 6.501 20 C -0.040 4.040 21 N -0.502 5.502 22 S 0.421 5.579 23 N -0.590 5.590 24 C 0.380 3.620 25 O -0.631 6.631 26 C 0.105 3.895 27 H 0.099 0.901 28 H 0.096 0.904 29 H 0.095 0.905 30 H 0.346 0.654 31 H 0.163 0.837 32 H 0.159 0.841 33 H 0.150 0.850 34 H 0.159 0.841 35 H 0.085 0.915 36 H 0.090 0.910 37 H 0.111 0.889 38 H 0.074 0.926 39 H 0.072 0.928 40 H 0.404 0.596 41 H 0.091 0.909 42 H 0.085 0.915 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.883 27.950 -6.677 29.549 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 -0.404 6.404 2 C 0.331 3.669 3 C -0.192 4.192 4 C 0.070 3.930 5 O -0.339 6.339 6 O -0.439 6.439 7 C 0.226 3.774 8 C -0.142 4.142 9 C -0.101 4.101 10 C -0.124 4.124 11 C -0.113 4.113 12 C -0.080 4.080 13 N -0.387 5.387 14 C -0.005 4.005 15 C -0.152 4.152 16 C 0.007 3.993 17 N -0.384 5.384 18 C 0.384 3.616 19 O -0.372 6.372 20 C -0.231 4.231 21 N -0.348 5.348 22 S 0.458 5.542 23 N -0.467 5.467 24 C 0.162 3.838 25 O -0.539 6.539 26 C -0.018 4.018 27 H 0.117 0.883 28 H 0.114 0.886 29 H 0.112 0.888 30 H 0.181 0.819 31 H 0.180 0.820 32 H 0.177 0.823 33 H 0.168 0.832 34 H 0.176 0.824 35 H 0.104 0.896 36 H 0.108 0.892 37 H 0.129 0.871 38 H 0.092 0.908 39 H 0.090 0.910 40 H 0.239 0.761 41 H 0.110 0.890 42 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges -6.641 28.282 -7.059 29.896 hybrid contribution -1.454 -0.601 1.451 2.140 sum -8.094 27.681 -5.608 29.380 Atomic orbital electron populations 1.90742 1.13715 1.86716 1.49246 1.20105 0.87531 0.83791 0.75514 1.22238 0.99570 0.92696 1.04683 1.19973 0.92196 0.86640 0.94224 1.95035 1.63384 1.46658 1.28856 1.93483 1.71451 1.37631 1.41345 1.30987 0.83172 0.90432 0.72761 1.21664 0.96871 0.93669 1.01984 1.21226 0.96691 1.00883 0.91266 1.21490 0.99115 0.93385 0.98433 1.21142 0.95377 0.96596 0.98156 1.23121 0.98205 0.95932 0.90786 1.50025 1.08986 1.05313 1.74332 1.23104 0.96992 0.79081 1.01281 1.23423 0.95897 0.94145 1.01778 1.21216 0.85781 0.96329 0.96001 1.45797 1.23333 1.31780 1.37506 1.17004 0.81512 0.80282 0.82790 1.90832 1.71985 1.45770 1.28623 1.22979 1.01851 0.99552 0.98739 1.72125 1.17853 1.30958 1.13874 1.81532 1.13450 1.20247 1.38959 1.77540 1.29328 1.21732 1.18082 1.20879 0.84541 0.89012 0.89369 1.93954 1.82706 1.44595 1.32600 1.23407 0.83152 0.93832 1.01392 0.88303 0.88590 0.88847 0.81878 0.81990 0.82346 0.83201 0.82387 0.89621 0.89212 0.87135 0.90768 0.90963 0.76112 0.89049 0.89695 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 469. 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 -0.53 -9.34 16.18 -7.28 -0.12 -9.46 16 2 C 0.54 7.17 7.95 -10.98 -0.09 7.09 16 3 C -0.15 -1.49 5.13 -27.88 -0.14 -1.64 16 4 C 0.13 1.54 3.12 -27.98 -0.09 1.45 16 5 O -0.40 -6.74 14.02 -63.05 -0.88 -7.63 16 6 O -0.61 -10.26 18.54 -56.57 -1.05 -11.31 16 7 C 0.24 2.29 10.28 -38.81 -0.40 1.89 16 8 C -0.12 -0.68 10.09 -39.33 -0.40 -1.07 16 9 C -0.08 -0.19 10.04 -39.59 -0.40 -0.59 16 10 C -0.11 -0.21 10.04 -39.47 -0.40 -0.61 16 11 C -0.09 -0.35 10.03 -39.63 -0.40 -0.75 16 12 C -0.08 -0.62 5.56 -104.35 -0.58 -1.19 16 13 N -0.65 -7.13 3.61 -178.35 -0.64 -7.77 16 14 C 0.12 1.17 8.40 -2.97 -0.02 1.15 16 15 C -0.13 -1.19 3.94 -89.68 -0.35 -1.54 16 16 C 0.13 1.61 5.53 -4.04 -0.02 1.58 16 17 N -0.73 -11.36 5.55 -61.36 -0.34 -11.70 16 18 C 0.60 13.44 7.81 -12.48 -0.10 13.35 16 19 O -0.50 -13.18 15.72 -13.00 -0.20 -13.38 16 20 C -0.04 -0.98 6.69 -83.92 -0.56 -1.54 16 21 N -0.50 -10.38 10.83 24.02 0.26 -10.12 16 22 S 0.42 8.47 24.20 -107.50 -2.60 5.87 16 23 N -0.59 -15.81 12.18 28.49 0.35 -15.46 16 24 C 0.38 11.12 8.19 -17.49 -0.14 10.98 16 25 O -0.63 -21.77 17.64 -37.36 -0.66 -22.43 16 26 C 0.10 0.88 8.17 -2.96 -0.02 0.86 16 27 H 0.10 0.96 8.14 -51.93 -0.42 0.54 16 28 H 0.10 0.59 8.13 -51.93 -0.42 0.17 16 29 H 0.09 1.10 7.91 -51.93 -0.41 0.69 16 30 H 0.35 5.07 9.30 45.56 0.42 5.49 16 31 H 0.16 0.71 8.06 -52.48 -0.42 0.29 16 32 H 0.16 -0.11 8.06 -52.49 -0.42 -0.54 16 33 H 0.15 -0.11 8.06 -52.49 -0.42 -0.54 16 34 H 0.16 0.21 8.06 -52.49 -0.42 -0.21 16 35 H 0.09 0.85 8.14 -51.93 -0.42 0.43 16 36 H 0.09 0.85 8.10 -51.93 -0.42 0.43 16 37 H 0.11 0.90 8.14 -51.93 -0.42 0.48 16 38 H 0.07 0.95 8.14 -51.93 -0.42 0.53 16 39 H 0.07 0.91 7.83 -51.93 -0.41 0.51 16 40 H 0.40 5.46 7.96 -40.82 -0.32 5.13 16 41 H 0.09 0.76 7.89 -51.93 -0.41 0.35 16 42 H 0.08 0.55 8.14 -51.93 -0.42 0.13 16 LS Contribution 389.50 15.07 5.87 5.87 Total: -1.00 -44.31 389.50 -9.91 -54.22 By element: Atomic # 1 Polarization: 19.67 SS G_CDS: -5.78 Total: 13.89 kcal Atomic # 6 Polarization: 33.51 SS G_CDS: -4.11 Total: 29.40 kcal Atomic # 7 Polarization: -44.67 SS G_CDS: -0.38 Total: -45.05 kcal Atomic # 8 Polarization: -61.29 SS G_CDS: -2.91 Total: -64.20 kcal Atomic # 16 Polarization: 8.47 SS G_CDS: -2.60 Total: 5.87 kcal Total LS contribution 5.87 Total: 5.87 kcal Total: -44.31 -9.91 -54.22 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. REAL300032233155.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 157.634 kcal (2) G-P(sol) polarization free energy of solvation -44.310 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 113.324 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.912 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.222 kcal (6) G-S(sol) free energy of system = (1) + (5) 103.412 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 42.00 seconds