Wall clock time and date at job start Wed Jan 15 2020 11:16:48 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 1.52998 * 1 3 3 C 1.54325 * 109.88009 * 2 1 4 4 N 1.46502 * 110.72149 * 336.75192 * 3 2 1 5 5 C 1.34781 * 119.99850 * 154.99931 * 4 3 2 6 6 O 1.21595 * 120.00126 * 359.97438 * 5 4 3 7 7 C 1.47505 * 119.99749 * 180.02562 * 5 4 3 8 8 N 1.31183 * 122.58167 * 0.22912 * 7 5 4 9 9 S 1.56199 * 108.93584 * 180.26617 * 8 7 5 10 10 N 1.69342 * 97.39639 * 359.72676 * 9 8 7 11 11 C 1.30918 * 106.30352 * 359.97438 * 10 9 8 12 12 O 1.35790 * 123.73862 * 179.97438 * 11 10 9 13 13 C 1.55156 * 102.94223 * 218.38918 * 3 2 1 14 14 C 1.54905 * 101.58421 * 35.50265 * 13 3 2 15 15 N 1.47018 * 109.88627 * 242.19288 * 2 1 3 16 16 C 1.34778 * 125.64811 * 298.32199 * 15 2 1 17 17 O 1.21526 * 120.00027 * 181.30425 * 16 15 2 18 18 C 1.48090 * 119.99771 * 1.31054 * 16 15 2 19 19 C 1.39545 * 119.96950 * 351.00883 * 18 16 15 20 20 C 1.37941 * 119.91794 * 179.97438 * 19 18 16 21 21 C 1.39099 * 119.90353 * 0.02562 * 20 19 18 22 22 C 1.39433 * 120.34384 * 359.97438 * 21 20 19 23 23 C 1.37892 * 119.80339 * 359.74310 * 22 21 20 24 24 C 1.50547 * 107.92405 * 180.02562 * 22 21 20 25 25 O 1.42646 * 109.35089 * 0.02562 * 24 22 21 26 Xx 1.42090 * 108.78839 * 0.02562 * 25 24 22 27 26 O 1.42004 * 126.47324 * 180.02562 * 26 25 24 28 27 H 1.08995 * 109.47377 * 49.31056 * 1 2 3 29 28 H 1.09001 * 109.46637 * 169.30765 * 1 2 3 30 29 H 1.09000 * 109.46873 * 289.30389 * 1 2 3 31 30 H 1.08997 * 110.00087 * 121.09464 * 2 1 3 32 31 H 1.09005 * 110.72000 * 99.85298 * 3 2 1 33 32 H 0.97000 * 119.99760 * 335.00609 * 4 3 2 34 33 H 1.09003 * 111.00612 * 153.57682 * 13 3 2 35 34 H 1.08998 * 111.00767 * 277.42338 * 13 3 2 36 35 H 1.08998 * 110.37378 * 204.15079 * 14 13 3 37 36 H 1.09004 * 110.36761 * 81.82492 * 14 13 3 38 37 H 1.07997 * 120.04431 * 0.02562 * 19 18 16 39 38 H 1.08004 * 120.05345 * 180.02562 * 20 19 18 40 39 H 1.08000 * 120.01634 * 180.24353 * 23 22 21 41 40 H 1.09000 * 109.50248 * 119.98232 * 24 22 21 42 41 H 1.08999 * 109.50374 * 240.05849 * 24 22 21 43 42 H 0.96699 * 114.00452 * 359.96610 * 27 26 25 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 1.5300 0.0000 0.0000 3 6 2.0548 1.4513 0.0000 4 7 1.0471 2.3669 -0.5409 5 6 1.0603 3.6678 -0.1886 6 8 1.9084 4.0814 0.5784 7 6 0.0454 4.5895 -0.7328 8 7 -0.8950 4.1969 -1.5589 9 16 -1.7838 5.4248 -1.9356 10 7 -0.9679 6.5789 -1.0029 11 6 0.0085 5.9443 -0.4046 12 8 0.8918 6.5408 0.4368 13 6 3.2875 1.3750 -0.9390 14 6 2.8146 0.3398 -1.9899 15 7 2.0301 -0.6449 -1.2229 16 6 1.8086 -1.9248 -1.5828 17 8 2.2931 -2.3599 -2.6089 18 6 0.9749 -2.8006 -0.7279 19 6 0.5750 -2.3649 0.5360 20 6 -0.2021 -3.1815 1.3312 21 6 -0.5844 -4.4373 0.8711 22 6 -0.1867 -4.8761 -0.3913 23 6 0.5852 -4.0584 -1.1894 24 6 -0.7504 -6.2562 -0.6008 25 8 -1.4943 -6.6432 0.5531 26 8 -2.0591 -5.5773 2.7845 27 1 -0.3634 0.6700 -0.7792 28 1 -0.3632 -1.0099 -0.1907 29 1 -0.3633 0.3397 0.9699 30 1 1.9028 -0.5290 0.8771 31 1 2.3500 1.7546 1.0045 32 1 0.3703 2.0368 -1.1524 33 1 3.4851 2.3411 -1.4037 34 1 4.1654 1.0144 -0.4029 35 1 3.6716 -0.1417 -2.4607 36 1 2.1886 0.8210 -2.7414 37 1 0.8727 -1.3894 0.8909 38 1 -0.5132 -2.8463 2.3096 39 1 0.8919 -4.3932 -2.1693 40 1 -1.4058 -6.2532 -1.4717 41 1 0.0648 -6.9617 -0.7614 42 1 -2.5487 -6.3847 2.9932 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. 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 REAL300031115291.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 11:16:48 Heat of formation + Delta-G solvation = 129.191849 kcal Electronic energy + Delta-G solvation = -33971.404317 eV Core-core repulsion = 29089.642784 eV Total energy + Delta-G solvation = -4881.761533 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 = 10.34 seconds Orbital eigenvalues (eV) -41.84534 -40.12323 -39.32918 -38.45171 -37.41958 -35.48387 -34.17454 -33.09289 -32.92026 -32.02959 -31.86974 -30.85661 -30.46514 -30.18173 -26.84056 -25.85056 -25.54432 -24.50799 -22.69194 -22.23808 -21.88797 -20.43794 -19.82768 -19.40471 -18.11747 -17.70552 -17.52036 -16.83813 -16.33209 -16.03564 -15.78342 -15.61155 -15.11294 -15.06136 -14.81102 -14.62070 -14.48766 -14.30453 -14.05627 -13.91770 -13.74606 -13.57783 -13.36488 -13.25474 -13.16446 -12.97358 -12.40174 -12.04461 -11.81384 -11.73100 -11.68022 -11.56895 -11.35976 -10.79383 -10.77701 -10.57542 -10.43581 -10.08995 -9.84145 -9.73165 -9.40495 -9.20356 -9.17528 -9.02362 -8.91826 -8.85068 -7.99433 -6.51009 -5.93545 -2.10174 -0.16342 0.28106 1.16339 2.05581 2.27056 2.29326 2.88405 2.91518 3.17142 3.24361 3.57281 3.72332 3.77080 3.89733 4.09936 4.13050 4.17927 4.24242 4.41098 4.57193 4.63486 4.77411 4.94135 4.97736 5.03558 5.13054 5.18960 5.22147 5.29206 5.33581 5.35081 5.42691 5.50495 5.53924 5.58731 5.64255 5.67609 5.70954 5.81625 5.83956 6.27796 6.38610 6.52595 6.89899 7.37629 7.55905 7.58378 8.03296 8.55250 8.86825 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.012556 B = 0.002352 C = 0.002203 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2229.486094 B =11900.965083 C =12705.892260 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.199 4.199 2 C 0.103 3.897 3 C 0.143 3.857 4 N -0.721 5.721 5 C 0.606 3.394 6 O -0.495 6.495 7 C -0.036 4.036 8 N -0.506 5.506 9 S 0.454 5.546 10 N -0.583 5.583 11 C 0.377 3.623 12 O -0.611 6.611 13 C -0.145 4.145 14 C 0.106 3.894 15 N -0.605 5.605 16 C 0.581 3.419 17 O -0.524 6.524 18 C -0.127 4.127 19 C -0.082 4.082 20 C -0.138 4.138 21 C 0.279 3.721 22 C -0.096 4.096 23 C -0.039 4.039 24 C 0.096 3.904 25 O -0.471 6.471 26 O -0.608 6.608 27 H 0.078 0.922 28 H 0.082 0.918 29 H 0.087 0.913 30 H 0.107 0.893 31 H 0.119 0.881 32 H 0.407 0.593 33 H 0.096 0.904 34 H 0.090 0.910 35 H 0.086 0.914 36 H 0.075 0.925 37 H 0.200 0.800 38 H 0.171 0.829 39 H 0.170 0.830 40 H 0.067 0.933 41 H 0.066 0.934 42 H 0.344 0.656 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.359 -14.381 -3.959 15.101 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 -0.256 4.256 2 C -0.001 4.001 3 C 0.037 3.963 4 N -0.379 5.379 5 C 0.388 3.612 6 O -0.366 6.366 7 C -0.225 4.225 8 N -0.352 5.352 9 S 0.490 5.510 10 N -0.461 5.461 11 C 0.160 3.840 12 O -0.519 6.519 13 C -0.185 4.185 14 C -0.015 4.015 15 N -0.339 5.339 16 C 0.370 3.630 17 O -0.401 6.401 18 C -0.130 4.130 19 C -0.099 4.099 20 C -0.156 4.156 21 C 0.262 3.738 22 C -0.097 4.097 23 C -0.057 4.057 24 C 0.014 3.986 25 O -0.409 6.409 26 O -0.438 6.438 27 H 0.096 0.904 28 H 0.100 0.900 29 H 0.106 0.894 30 H 0.124 0.876 31 H 0.136 0.864 32 H 0.245 0.755 33 H 0.115 0.885 34 H 0.108 0.892 35 H 0.104 0.896 36 H 0.093 0.907 37 H 0.216 0.784 38 H 0.188 0.812 39 H 0.187 0.813 40 H 0.084 0.916 41 H 0.083 0.917 42 H 0.179 0.821 Dipole moment (debyes) X Y Z Total from point charges 2.283 -13.605 -4.709 14.576 hybrid contribution 0.176 -1.281 0.983 1.624 sum 2.459 -14.885 -3.726 15.540 Atomic orbital electron populations 1.23019 0.93641 1.03854 1.05104 1.22400 0.95490 0.93976 0.88223 1.21801 0.88238 0.86317 0.99959 1.46064 1.33290 1.08121 1.50441 1.16991 0.83182 0.80564 0.80510 1.90845 1.36405 1.75872 1.33521 1.22978 0.98927 0.97365 1.03255 1.72153 1.10294 1.36424 1.16335 1.81649 1.34897 0.90133 1.44309 1.77543 1.19535 1.23420 1.25605 1.20876 0.88196 0.86647 0.88289 1.93964 1.42819 1.74611 1.40492 1.23294 0.97830 1.00180 0.97173 1.22369 0.95776 0.88755 0.94621 1.48454 1.52258 1.09899 1.23268 1.17547 0.80426 0.80167 0.84907 1.90822 1.50733 1.73470 1.25085 1.20045 1.01700 0.95735 0.95557 1.23124 0.94337 1.00263 0.92190 1.21639 0.99751 0.90149 1.04082 1.31197 0.83983 0.79922 0.78670 1.23375 0.98587 0.98808 0.88898 1.21089 0.93430 0.90933 1.00285 1.20508 0.96038 0.88050 0.94017 1.94981 1.71429 1.45421 1.29104 1.93507 1.75722 1.36853 1.37676 0.90383 0.89999 0.89424 0.87558 0.86362 0.75450 0.88506 0.89178 0.89554 0.90668 0.78445 0.81191 0.81311 0.91571 0.91678 0.82085 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 109. 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 -0.20 -1.38 7.47 37.16 0.28 -1.11 16 2 C 0.10 0.72 2.69 -66.96 -0.18 0.54 16 3 C 0.14 1.39 3.19 -66.09 -0.21 1.18 16 4 N -0.72 -9.47 4.49 -53.07 -0.24 -9.71 16 5 C 0.61 11.74 7.81 -12.48 -0.10 11.64 16 6 O -0.50 -11.38 15.36 -13.01 -0.20 -11.58 16 7 C -0.04 -0.79 6.69 -83.92 -0.56 -1.35 16 8 N -0.51 -9.50 10.83 24.04 0.26 -9.24 16 9 S 0.45 8.36 24.20 -107.50 -2.60 5.75 16 10 N -0.58 -14.44 12.18 28.50 0.35 -14.09 16 11 C 0.38 10.16 8.19 -17.49 -0.14 10.01 16 12 O -0.61 -19.52 17.64 -37.37 -0.66 -20.18 16 13 C -0.15 -1.29 6.77 -24.59 -0.17 -1.46 16 14 C 0.11 0.93 6.89 -2.53 -0.02 0.91 16 15 N -0.60 -5.11 3.06 -166.03 -0.51 -5.62 16 16 C 0.58 5.73 7.66 -12.22 -0.09 5.64 16 17 O -0.52 -6.80 16.62 5.34 0.09 -6.71 16 18 C -0.13 -1.04 5.35 -104.89 -0.56 -1.60 16 19 C -0.08 -0.53 6.17 -39.20 -0.24 -0.77 16 20 C -0.14 -1.06 10.08 -39.37 -0.40 -1.46 16 21 C 0.28 3.08 10.27 -38.82 -0.40 2.69 16 22 C -0.10 -0.94 6.30 -104.38 -0.66 -1.60 16 23 C -0.04 -0.32 9.58 -39.23 -0.38 -0.69 16 24 C 0.10 1.11 7.74 35.93 0.28 1.38 16 25 O -0.47 -7.95 15.05 -56.57 -0.85 -8.80 16 26 O -0.61 -10.54 18.54 -56.57 -1.05 -11.59 16 27 H 0.08 0.66 5.66 -51.93 -0.29 0.36 16 28 H 0.08 0.53 4.18 -52.27 -0.22 0.31 16 29 H 0.09 0.54 8.14 -51.93 -0.42 0.12 16 30 H 0.11 0.48 6.21 -51.93 -0.32 0.16 16 31 H 0.12 1.22 7.55 -51.93 -0.39 0.82 16 32 H 0.41 4.93 5.79 -40.82 -0.24 4.69 16 33 H 0.10 1.03 8.14 -51.93 -0.42 0.60 16 34 H 0.09 0.66 8.14 -51.93 -0.42 0.24 16 35 H 0.09 0.76 8.02 -51.93 -0.42 0.34 16 36 H 0.08 0.70 8.14 -51.93 -0.42 0.28 16 37 H 0.20 0.94 2.16 -55.20 -0.12 0.82 16 38 H 0.17 1.03 8.06 -52.48 -0.42 0.61 16 39 H 0.17 1.23 7.67 -52.49 -0.40 0.83 16 40 H 0.07 0.67 8.14 -51.93 -0.42 0.24 16 41 H 0.07 0.65 8.14 -51.93 -0.42 0.23 16 42 H 0.34 4.99 9.30 45.56 0.42 5.42 16 LS Contribution 364.27 15.07 5.49 5.49 Total: -1.00 -37.80 364.27 -8.41 -46.21 By element: Atomic # 1 Polarization: 21.02 SS G_CDS: -4.94 Total: 16.08 kcal Atomic # 6 Polarization: 27.52 SS G_CDS: -3.55 Total: 23.97 kcal Atomic # 7 Polarization: -38.51 SS G_CDS: -0.14 Total: -38.65 kcal Atomic # 8 Polarization: -56.18 SS G_CDS: -2.67 Total: -58.85 kcal Atomic # 16 Polarization: 8.36 SS G_CDS: -2.60 Total: 5.75 kcal Total LS contribution 5.49 Total: 5.49 kcal Total: -37.80 -8.41 -46.21 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. REAL300031115291.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 175.399 kcal (2) G-P(sol) polarization free energy of solvation -37.801 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 137.598 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.406 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.207 kcal (6) G-S(sol) free energy of system = (1) + (5) 129.192 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.34 seconds