Wall clock time and date at job start Thu Jan 16 2020 20:05:31 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 1.53005 * 1 3 3 H 1.08998 * 110.88517 * 2 1 4 4 C 1.55128 * 110.90748 * 124.09659 * 2 1 3 5 5 N 1.47426 * 104.72102 * 155.27394 * 4 2 1 6 6 C 1.34774 * 125.64440 * 155.81552 * 5 4 2 7 7 O 1.21520 * 120.00518 * 4.95662 * 6 5 4 8 8 C 1.48097 * 119.99710 * 184.95563 * 6 5 4 9 9 C 1.39555 * 119.96668 * 352.29945 * 8 6 5 10 10 C 1.37946 * 119.90897 * 180.25194 * 9 8 6 11 11 C 1.39092 * 119.90897 * 359.74974 * 10 9 8 12 12 C 1.39430 * 120.34705 * 359.97438 * 11 10 9 13 13 C 1.37912 * 119.80105 * 0.02562 * 12 11 10 14 14 C 1.50537 * 107.92689 * 180.02562 * 12 11 10 15 15 O 1.42650 * 109.34980 * 0.02562 * 14 12 11 16 Xx 1.42084 * 108.78645 * 359.97438 * 15 14 12 17 16 O 1.42003 * 126.47274 * 179.97438 * 16 15 14 18 17 C 1.47021 * 108.70491 * 335.55524 * 5 4 2 19 18 C 1.54330 * 107.26876 * 1.28379 * 18 5 4 20 19 H 1.09000 * 110.71885 * 140.73498 * 19 18 5 21 20 N 1.46498 * 110.71876 * 263.82858 * 19 18 5 22 21 C 1.34774 * 120.00360 * 273.54853 * 21 19 18 23 22 O 1.21592 * 119.99653 * 0.02562 * 22 21 19 24 23 C 1.47503 * 120.00057 * 180.02562 * 22 21 19 25 24 N 1.31176 * 122.58536 * 0.02562 * 24 22 21 26 25 S 1.56194 * 108.94094 * 179.97438 * 25 24 22 27 26 N 1.69344 * 97.39651 * 359.97438 * 26 25 24 28 27 C 1.30922 * 106.29850 * 359.74988 * 27 26 25 29 28 O 1.35787 * 123.73226 * 180.20196 * 28 27 26 30 29 H 1.08998 * 109.46705 * 183.88008 * 1 2 3 31 30 H 1.08995 * 109.46885 * 303.87567 * 1 2 3 32 31 H 1.08996 * 109.47416 * 63.87963 * 1 2 3 33 32 H 1.09005 * 110.49574 * 36.43184 * 4 2 1 34 33 H 1.09003 * 110.34341 * 274.03885 * 4 2 1 35 34 H 1.07997 * 120.04494 * 359.97438 * 9 8 6 36 35 H 1.07998 * 120.04565 * 179.71954 * 10 9 8 37 36 H 1.07997 * 120.01864 * 179.97438 * 13 12 11 38 37 H 1.09001 * 109.50730 * 119.98393 * 14 12 11 39 38 H 1.09007 * 109.50535 * 240.01942 * 14 12 11 40 39 H 0.96700 * 113.99951 * 0.03151 * 17 16 15 41 40 H 1.08996 * 109.88301 * 120.70185 * 18 5 4 42 41 H 1.08997 * 109.88197 * 241.87007 * 18 5 4 43 42 H 0.96999 * 119.99743 * 93.55319 * 21 19 18 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 1 1.9186 1.0184 0.0000 4 6 2.0836 -0.8124 1.2000 5 7 3.4272 -1.2433 0.7728 6 6 4.4477 -1.5621 1.5933 7 8 4.2738 -1.5932 2.7956 8 6 5.7811 -1.8746 1.0297 9 6 5.9431 -1.9969 -0.3510 10 6 7.1846 -2.2931 -0.8743 11 6 8.2726 -2.4640 -0.0248 12 6 8.1158 -2.3370 1.3548 13 6 6.8752 -2.0408 1.8793 14 6 9.4564 -2.5744 1.9973 15 8 10.4241 -2.8460 0.9850 16 8 10.3989 -3.0126 -1.5459 17 6 3.4675 -1.2738 -0.6966 18 6 2.0861 -0.8074 -1.2026 19 1 2.1919 -0.1716 -2.0816 20 7 1.2269 -1.9568 -1.4970 21 6 1.2807 -2.5458 -2.7080 22 8 2.0428 -2.1234 -3.5561 23 6 0.4151 -3.7028 -3.0046 24 7 -0.4252 -4.1994 -2.1283 25 16 -1.1745 -5.4087 -2.7732 26 7 -0.4186 -5.3511 -4.2875 27 6 0.4222 -4.3486 -4.2406 28 8 1.2167 -3.9815 -5.2788 29 1 -0.3633 -1.0253 0.0695 30 1 -0.3633 0.5728 0.8532 31 1 -0.3634 0.4524 -0.9227 32 1 1.4524 -1.6787 1.3981 33 1 2.1516 -0.1810 2.0860 34 1 5.0967 -1.8641 -1.0086 35 1 7.3115 -2.3927 -1.9422 36 1 6.7497 -1.9421 2.9474 37 1 9.7543 -1.6875 2.5564 38 1 9.3895 -3.4256 2.6750 39 1 11.3447 -3.2073 -1.4956 40 1 4.2426 -0.5993 -1.0602 41 1 3.6651 -2.2889 -1.0410 42 1 0.6191 -2.2940 -0.8203 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 REAL300033780562.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:05:31 Heat of formation + Delta-G solvation = 97.727664 kcal Electronic energy + Delta-G solvation = -33789.408742 eV Core-core repulsion = 28906.282820 eV Total energy + Delta-G solvation = -4883.125922 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 = 7.46 seconds Orbital eigenvalues (eV) -41.40098 -40.10879 -39.27733 -38.35969 -37.28317 -35.33979 -34.32371 -33.13867 -32.45342 -32.07221 -31.82852 -31.07601 -30.37157 -29.41904 -27.18392 -26.01289 -25.57702 -24.32029 -22.99020 -22.02093 -21.33861 -20.31470 -20.10974 -19.26705 -18.04184 -17.54546 -17.08207 -16.86935 -16.44378 -15.99382 -15.62820 -15.44347 -15.20917 -15.03127 -14.83014 -14.61669 -14.49150 -14.35586 -14.06338 -13.84905 -13.70147 -13.46723 -13.16218 -13.11852 -13.03496 -12.82523 -12.74209 -12.50667 -11.94545 -11.72816 -11.50466 -11.22968 -11.02483 -10.70108 -10.68917 -10.56878 -10.49399 -10.09251 -9.92498 -9.67262 -9.32506 -9.22444 -9.17056 -9.00805 -8.88366 -8.75805 -7.85980 -6.49760 -5.84944 -2.08084 -0.11161 0.34466 1.24373 2.10546 2.33649 2.38121 2.96117 3.00428 3.22264 3.31780 3.63115 3.81164 3.82642 4.03665 4.06163 4.20882 4.24608 4.33383 4.46671 4.72376 4.79099 4.87095 4.95963 5.03082 5.13507 5.19882 5.22369 5.30075 5.32119 5.35313 5.38082 5.41338 5.50336 5.53418 5.61866 5.63069 5.71611 5.75355 5.82343 5.96404 6.37477 6.39660 6.54660 6.92881 7.35014 7.58637 7.64216 8.14283 8.59007 9.00626 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.009515 B = 0.002684 C = 0.002310 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2942.071168 B =10429.669102 C =12117.856432 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.142 4.142 2 C -0.110 4.110 3 H 0.103 0.897 4 C 0.110 3.890 5 N -0.607 5.607 6 C 0.579 3.421 7 O -0.526 6.526 8 C -0.117 4.117 9 C -0.089 4.089 10 C -0.124 4.124 11 C 0.277 3.723 12 C -0.090 4.090 13 C -0.043 4.043 14 C 0.096 3.904 15 O -0.471 6.471 16 O -0.590 6.590 17 C 0.065 3.935 18 C 0.141 3.859 19 H 0.116 0.884 20 N -0.720 5.720 21 C 0.606 3.394 22 O -0.498 6.498 23 C -0.043 4.043 24 N -0.503 5.503 25 S 0.438 5.562 26 N -0.586 5.586 27 C 0.379 3.621 28 O -0.623 6.623 29 H 0.063 0.937 30 H 0.064 0.936 31 H 0.068 0.932 32 H 0.076 0.924 33 H 0.086 0.914 34 H 0.196 0.804 35 H 0.173 0.827 36 H 0.171 0.829 37 H 0.067 0.933 38 H 0.068 0.932 39 H 0.347 0.653 40 H 0.095 0.905 41 H 0.092 0.908 42 H 0.406 0.594 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.233 9.586 15.096 17.884 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 -0.200 4.200 2 C -0.129 4.129 3 H 0.121 0.879 4 C -0.012 4.012 5 N -0.340 5.340 6 C 0.368 3.632 7 O -0.404 6.404 8 C -0.120 4.120 9 C -0.106 4.106 10 C -0.142 4.142 11 C 0.261 3.739 12 C -0.091 4.091 13 C -0.062 4.062 14 C 0.014 3.986 15 O -0.409 6.409 16 O -0.420 6.420 17 C -0.058 4.058 18 C 0.034 3.966 19 H 0.134 0.866 20 N -0.377 5.377 21 C 0.388 3.612 22 O -0.369 6.369 23 C -0.233 4.233 24 N -0.350 5.350 25 S 0.475 5.525 26 N -0.464 5.464 27 C 0.161 3.839 28 O -0.531 6.531 29 H 0.082 0.918 30 H 0.083 0.917 31 H 0.087 0.913 32 H 0.095 0.905 33 H 0.105 0.895 34 H 0.212 0.788 35 H 0.191 0.809 36 H 0.188 0.812 37 H 0.085 0.915 38 H 0.085 0.915 39 H 0.182 0.818 40 H 0.113 0.887 41 H 0.110 0.890 42 H 0.244 0.756 Dipole moment (debyes) X Y Z Total from point charges -1.091 8.909 15.242 17.689 hybrid contribution 1.930 0.497 -0.308 2.016 sum 0.838 9.405 14.934 17.669 Atomic orbital electron populations 1.21672 0.92631 1.02852 1.02860 1.22737 0.97493 0.99570 0.93105 0.87910 1.22491 0.82027 0.98793 0.97912 1.48282 1.12369 1.66471 1.06879 1.17571 0.82699 0.77318 0.85589 1.90811 1.83333 1.52284 1.13934 1.20078 0.94521 1.03830 0.93570 1.23037 0.95526 0.96485 0.95587 1.21746 0.87293 1.00856 1.04296 1.31135 0.58032 0.99184 0.85594 1.23370 0.97557 1.00190 0.87954 1.21071 0.87860 0.95251 1.01981 1.20525 0.84939 1.00020 0.93140 1.94975 1.29372 1.93484 1.23116 1.93519 1.27453 1.96397 1.24617 1.23278 0.99744 1.02898 0.79885 1.21888 0.87885 0.88136 0.98666 0.86577 1.45923 1.43555 1.32597 1.15631 1.17034 0.81666 0.81216 0.81281 1.90834 1.37705 1.62299 1.46051 1.22914 1.02504 1.03359 0.94503 1.72124 1.12092 1.14914 1.35838 1.81611 1.41365 1.25048 1.04478 1.77550 1.24917 1.29814 1.14109 1.20871 0.87633 0.84965 0.90395 1.93961 1.46842 1.74533 1.37740 0.91823 0.91741 0.91306 0.90545 0.89531 0.78819 0.80921 0.81206 0.91534 0.91470 0.81751 0.88736 0.89006 0.75633 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 84. 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 -0.14 -0.98 8.85 37.16 0.33 -0.65 16 2 C -0.11 -0.76 3.53 -88.35 -0.31 -1.08 16 3 H 0.10 0.57 8.14 -51.93 -0.42 0.14 16 4 C 0.11 0.89 6.34 -2.41 -0.02 0.87 16 5 N -0.61 -5.69 3.32 -175.71 -0.58 -6.27 16 6 C 0.58 6.33 7.81 -12.22 -0.10 6.23 16 7 O -0.53 -7.13 16.66 5.35 0.09 -7.04 16 8 C -0.12 -1.13 5.88 -104.88 -0.62 -1.74 16 9 C -0.09 -0.79 8.59 -39.20 -0.34 -1.13 16 10 C -0.12 -1.23 10.08 -39.37 -0.40 -1.63 16 11 C 0.28 3.44 10.27 -38.82 -0.40 3.04 16 12 C -0.09 -0.97 6.30 -104.38 -0.66 -1.63 16 13 C -0.04 -0.40 9.58 -39.23 -0.38 -0.77 16 14 C 0.10 1.16 7.74 35.93 0.28 1.44 16 15 O -0.47 -8.21 15.05 -56.57 -0.85 -9.06 16 16 O -0.59 -10.69 18.54 -56.57 -1.05 -11.74 16 17 C 0.07 0.59 4.61 -3.06 -0.01 0.58 16 18 C 0.14 1.39 3.01 -66.09 -0.20 1.19 16 19 H 0.12 1.20 7.69 -51.93 -0.40 0.80 16 20 N -0.72 -9.67 4.56 -53.08 -0.24 -9.92 16 21 C 0.61 11.93 7.80 -12.49 -0.10 11.83 16 22 O -0.50 -11.41 15.45 -13.00 -0.20 -11.61 16 23 C -0.04 -0.97 6.69 -83.92 -0.56 -1.53 16 24 N -0.50 -9.76 10.83 24.03 0.26 -9.50 16 25 S 0.44 8.37 24.20 -107.50 -2.60 5.77 16 26 N -0.59 -15.01 12.18 28.50 0.35 -14.66 16 27 C 0.38 10.48 8.19 -17.49 -0.14 10.34 16 28 O -0.62 -20.35 17.64 -37.36 -0.66 -21.01 16 29 H 0.06 0.49 6.37 -51.93 -0.33 0.16 16 30 H 0.06 0.35 8.14 -51.93 -0.42 -0.07 16 31 H 0.07 0.52 8.14 -51.93 -0.42 0.10 16 32 H 0.08 0.65 7.99 -51.93 -0.41 0.23 16 33 H 0.09 0.68 8.09 -51.93 -0.42 0.26 16 34 H 0.20 1.56 2.75 -58.07 -0.16 1.40 16 35 H 0.17 1.53 8.06 -52.49 -0.42 1.10 16 36 H 0.17 1.34 7.66 -52.49 -0.40 0.94 16 37 H 0.07 0.69 8.14 -51.93 -0.42 0.27 16 38 H 0.07 0.72 8.14 -51.93 -0.42 0.30 16 39 H 0.35 5.20 9.30 45.56 0.42 5.63 16 40 H 0.09 0.65 6.65 -51.93 -0.35 0.31 16 41 H 0.09 0.97 6.71 -51.93 -0.35 0.62 16 42 H 0.41 5.02 6.39 -40.82 -0.26 4.76 16 LS Contribution 372.05 15.07 5.61 5.61 Total: -1.00 -38.42 372.05 -8.69 -47.11 By element: Atomic # 1 Polarization: 22.14 SS G_CDS: -5.20 Total: 16.94 kcal Atomic # 6 Polarization: 28.99 SS G_CDS: -3.61 Total: 25.38 kcal Atomic # 7 Polarization: -40.13 SS G_CDS: -0.22 Total: -40.35 kcal Atomic # 8 Polarization: -57.79 SS G_CDS: -2.67 Total: -60.46 kcal Atomic # 16 Polarization: 8.37 SS G_CDS: -2.60 Total: 5.77 kcal Total LS contribution 5.61 Total: 5.61 kcal Total: -38.42 -8.69 -47.11 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. REAL300033780562.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 144.836 kcal (2) G-P(sol) polarization free energy of solvation -38.416 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 106.421 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.693 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.109 kcal (6) G-S(sol) free energy of system = (1) + (5) 97.728 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.46 seconds