Wall clock time and date at job start Mon Jan 13 2020 18:24:23 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 S 1.81397 * 1 3 3 C 1.81403 * 102.99979 * 2 1 4 4 C 1.53004 * 109.46714 * 180.02562 * 3 2 1 5 5 C 1.52998 * 109.46612 * 180.02562 * 4 3 2 6 6 H 1.09002 * 109.47251 * 55.00263 * 5 4 3 7 7 N 1.46494 * 109.47495 * 295.00118 * 5 4 3 8 8 C 1.34781 * 120.00512 * 155.00344 * 7 5 4 9 9 O 1.21278 * 119.99425 * 359.97438 * 8 7 5 10 10 C 1.50701 * 120.00039 * 179.97438 * 8 7 5 11 11 C 1.53003 * 109.46729 * 179.97438 * 10 8 7 12 12 C 1.50701 * 109.46729 * 179.97438 * 11 10 8 13 13 C 1.38065 * 120.14523 * 265.02057 * 12 11 10 14 14 C 1.38392 * 120.05899 * 179.97438 * 13 12 11 15 15 C 1.38377 * 120.38024 * 359.50305 * 14 13 12 16 16 C 1.37984 * 120.06821 * 0.78800 * 15 14 13 17 17 C 1.39094 * 120.14304 * 85.00471 * 12 11 10 18 Xx 1.57022 * 132.97244 * 0.03959 * 17 12 11 19 18 O 1.41999 * 126.48057 * 359.97438 * 18 17 12 20 19 O 1.42106 * 107.04126 * 179.72191 * 18 17 12 21 20 C 1.42657 * 108.78440 * 0.25976 * 20 18 17 22 21 C 1.50701 * 109.47021 * 174.99821 * 5 4 3 23 22 N 1.32102 * 126.53352 * 74.68703 * 22 5 4 24 23 N 1.28942 * 107.64605 * 179.86922 * 23 22 5 25 24 N 1.28794 * 108.88778 * 0.40095 * 24 23 22 26 25 N 1.28934 * 108.89304 * 359.74926 * 25 24 23 27 26 H 1.08998 * 109.47562 * 59.99857 * 1 2 3 28 27 H 1.09003 * 109.47429 * 179.97438 * 1 2 3 29 28 H 1.09000 * 109.46828 * 299.99697 * 1 2 3 30 29 H 1.09002 * 109.46799 * 60.00378 * 3 2 1 31 30 H 1.08997 * 109.47212 * 300.00171 * 3 2 1 32 31 H 1.09002 * 109.47359 * 60.00501 * 4 3 2 33 32 H 1.08997 * 109.47241 * 299.99933 * 4 3 2 34 33 H 0.96998 * 119.99938 * 334.99998 * 7 5 4 35 34 H 1.09001 * 109.46815 * 59.99931 * 10 8 7 36 35 H 1.08993 * 109.47283 * 299.99536 * 10 8 7 37 36 H 1.08997 * 109.47152 * 59.99763 * 11 10 8 38 37 H 1.09001 * 109.46860 * 299.99676 * 11 10 8 39 38 H 1.07997 * 119.97015 * 0.02562 * 13 12 11 40 39 H 1.08001 * 119.81115 * 180.02562 * 14 13 12 41 40 H 1.07994 * 119.96292 * 179.89089 * 15 14 13 42 41 H 0.96700 * 114.00257 * 179.71432 * 19 18 17 43 42 H 1.09000 * 109.50117 * 119.99170 * 21 20 18 44 43 H 1.08999 * 109.50290 * 240.05980 * 21 20 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 16 1.8140 0.0000 0.0000 3 6 2.2220 1.7675 0.0000 4 6 3.7423 1.9399 -0.0006 5 6 4.0865 3.4307 0.0000 6 1 3.5943 3.9168 0.8424 7 7 3.6270 4.0385 -1.2512 8 6 3.3498 5.3567 -1.2981 9 8 3.4805 6.0395 -0.3044 10 6 2.8777 5.9820 -2.5854 11 6 2.6357 7.4770 -2.3674 12 6 2.1642 8.1024 -3.6549 13 6 3.0690 8.7090 -4.5032 14 6 2.6341 9.2824 -5.6853 15 6 1.2947 9.2435 -6.0306 16 6 0.3805 8.6453 -5.1878 17 6 0.8156 8.0708 -3.9939 18 8 -0.4824 6.7985 -2.0369 19 8 -1.5684 7.7633 -4.1165 20 6 -1.1111 8.4627 -5.2727 21 6 5.5787 3.6017 0.1232 22 7 6.4751 3.3929 -0.8244 23 7 7.6365 3.6512 -0.3275 24 7 7.4943 4.0063 0.9023 25 7 6.2403 3.9833 1.2011 26 1 -0.3634 0.5138 -0.8899 27 1 -0.3634 -1.0277 -0.0005 28 1 -0.3633 0.5138 0.8900 29 1 1.8031 2.2371 0.8901 30 1 1.8031 2.2372 -0.8899 31 1 4.1609 1.4704 -0.8909 32 1 4.1616 1.4702 0.8891 33 1 3.5222 3.4923 -2.0459 34 1 1.9492 5.5063 -2.9013 35 1 3.6365 5.8450 -3.3557 36 1 3.5639 7.9529 -2.0512 37 1 1.8766 7.6137 -1.5973 38 1 4.1172 8.7354 -4.2444 39 1 3.3454 9.7555 -6.3461 40 1 0.9624 9.6946 -6.9539 41 1 -1.3656 6.5142 -1.7645 42 1 -1.3571 7.8888 -6.1661 43 1 -1.5945 9.4384 -5.3227 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300020169935.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:24:23 Heat of formation + Delta-G solvation = 144.948395 kcal Electronic energy + Delta-G solvation = -29814.176896 eV Core-core repulsion = 25450.414134 eV Total energy + Delta-G solvation = -4363.762762 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 349.135 amu Computer time = 11.41 seconds Orbital eigenvalues (eV) -41.04915 -40.45546 -39.29488 -36.07059 -35.49722 -34.11937 -32.31389 -32.18046 -31.13928 -30.49605 -30.36672 -29.60891 -28.99578 -26.27389 -25.95309 -24.67249 -22.21803 -21.75965 -21.22619 -20.60098 -20.05540 -19.34662 -17.18598 -16.60969 -16.50836 -16.22081 -15.79832 -15.32346 -15.20090 -15.09220 -14.77231 -14.59685 -14.39143 -14.21443 -13.93047 -13.80441 -13.61966 -13.54779 -13.32936 -13.29597 -13.03497 -12.92435 -12.54880 -12.21351 -12.11891 -11.77035 -11.43464 -11.23883 -11.13074 -10.93789 -10.75313 -10.07907 -10.05674 -9.95405 -9.88008 -9.46743 -9.26305 -9.11435 -8.99487 -8.53103 -8.30142 -8.26800 -7.67913 -7.63158 -5.77859 -2.15520 0.19709 0.27914 1.67099 2.60428 2.64647 3.02803 3.41927 3.68927 3.74483 4.05239 4.19938 4.30256 4.39206 4.60613 4.63215 4.83892 4.94148 4.96455 4.99485 5.03553 5.05398 5.06592 5.16498 5.23134 5.27351 5.33908 5.41526 5.49213 5.50549 5.52084 5.58984 5.69829 5.72486 5.80184 5.84272 5.89256 6.00133 6.21016 6.28170 6.43714 6.83029 7.13166 7.50763 7.92673 8.05758 8.10098 8.63558 8.66390 11.41326 Molecular weight = 349.13amu Principal moments of inertia in cm(-1) A = 0.008615 B = 0.003203 C = 0.002479 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3249.543825 B = 8739.368176 C =11292.722711 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.122 4.122 2 S -0.267 6.267 3 C -0.078 4.078 4 C -0.100 4.100 5 C 0.270 3.730 6 H 0.095 0.905 7 N -0.711 5.711 8 C 0.517 3.483 9 O -0.534 6.534 10 C -0.134 4.134 11 C -0.069 4.069 12 C -0.074 4.074 13 C -0.083 4.083 14 C -0.096 4.096 15 C -0.105 4.105 16 C -0.079 4.079 17 C 0.261 3.739 18 O -0.537 6.537 19 O -0.471 6.471 20 C 0.093 3.907 21 C 0.046 3.954 22 N -0.380 5.380 23 N -0.200 5.200 24 N -0.197 5.197 25 N -0.377 5.377 26 H 0.075 0.925 27 H 0.098 0.902 28 H 0.075 0.925 29 H 0.082 0.918 30 H 0.082 0.918 31 H 0.082 0.918 32 H 0.087 0.913 33 H 0.398 0.602 34 H 0.096 0.904 35 H 0.096 0.904 36 H 0.096 0.904 37 H 0.101 0.899 38 H 0.165 0.835 39 H 0.153 0.847 40 H 0.160 0.840 41 H 0.353 0.647 42 H 0.067 0.933 43 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.117 7.294 -15.884 23.775 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 -0.291 4.291 2 S -0.041 6.041 3 C -0.226 4.226 4 C -0.140 4.140 5 C 0.160 3.840 6 H 0.113 0.887 7 N -0.362 5.362 8 C 0.302 3.698 9 O -0.410 6.410 10 C -0.174 4.174 11 C -0.107 4.107 12 C -0.074 4.074 13 C -0.101 4.101 14 C -0.113 4.113 15 C -0.123 4.123 16 C -0.079 4.079 17 C 0.247 3.753 18 O -0.370 6.370 19 O -0.411 6.411 20 C 0.011 3.989 21 C -0.238 4.238 22 N -0.245 5.245 23 N -0.192 5.192 24 N -0.189 5.189 25 N -0.241 5.241 26 H 0.094 0.906 27 H 0.117 0.883 28 H 0.094 0.906 29 H 0.101 0.899 30 H 0.101 0.899 31 H 0.100 0.900 32 H 0.106 0.894 33 H 0.232 0.768 34 H 0.115 0.885 35 H 0.114 0.886 36 H 0.114 0.886 37 H 0.119 0.881 38 H 0.183 0.817 39 H 0.171 0.829 40 H 0.178 0.822 41 H 0.189 0.811 42 H 0.085 0.915 43 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges -13.758 7.117 -15.076 21.615 hybrid contribution -2.614 0.259 -0.065 2.628 sum -16.372 7.376 -15.141 23.488 Atomic orbital electron populations 1.23352 0.94707 1.06172 1.04840 1.86962 1.06722 1.12370 1.98085 1.23458 1.00705 0.93302 1.05180 1.21548 0.91669 0.95854 1.04927 1.18472 0.87468 0.91296 0.86756 0.88664 1.45898 1.67483 1.09018 1.13793 1.20305 0.77213 0.82253 0.89999 1.90735 1.52293 1.61310 1.36665 1.21614 1.03456 0.95121 0.97182 1.20478 1.04250 0.94029 0.91931 1.20726 0.87561 0.99099 1.00053 1.21316 0.99173 0.96982 0.92605 1.21523 0.95756 0.97548 0.96520 1.21066 0.91871 0.99578 0.99812 1.23326 0.98408 0.96836 0.89372 1.30626 0.72950 0.94628 0.77125 1.93517 1.25805 1.80589 1.37117 1.94966 1.36216 1.76633 1.33290 1.20548 0.86092 0.98072 0.94149 1.25274 0.96952 1.10708 0.90820 1.74532 0.96547 1.23196 1.30232 1.77924 1.17640 1.18838 1.04750 1.77955 1.10295 1.20879 1.09761 1.74636 1.00137 1.21455 1.27914 0.90619 0.88335 0.90605 0.89887 0.89936 0.89981 0.89447 0.76832 0.88524 0.88602 0.88597 0.88081 0.81738 0.82943 0.82233 0.81058 0.91532 0.91613 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 124. 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 -0.12 -1.20 10.76 101.05 1.09 -0.11 16 2 S -0.27 -3.62 22.38 -107.50 -2.41 -6.03 16 3 C -0.08 -1.09 5.83 37.16 0.22 -0.88 16 4 C -0.10 -1.74 4.74 -26.73 -0.13 -1.87 16 5 C 0.27 5.63 2.51 -69.09 -0.17 5.46 16 6 H 0.10 2.11 7.58 -51.93 -0.39 1.72 16 7 N -0.71 -12.54 4.52 -54.93 -0.25 -12.79 16 8 C 0.52 9.38 7.79 -10.98 -0.09 9.29 16 9 O -0.53 -12.11 15.64 5.56 0.09 -12.03 16 10 C -0.13 -1.74 5.68 -27.88 -0.16 -1.90 16 11 C -0.07 -0.86 4.62 -27.88 -0.13 -0.99 16 12 C -0.07 -0.71 5.16 -104.37 -0.54 -1.24 16 13 C -0.08 -0.52 9.68 -39.59 -0.38 -0.90 16 14 C -0.10 -0.40 10.04 -39.47 -0.40 -0.80 16 15 C -0.11 -0.51 10.04 -39.62 -0.40 -0.90 16 16 C -0.08 -0.67 6.31 -104.35 -0.66 -1.32 16 17 C 0.26 2.91 9.97 -38.81 -0.39 2.52 16 18 O -0.54 -8.69 17.75 -56.57 -1.00 -9.70 16 19 O -0.47 -7.43 15.05 -56.57 -0.85 -8.28 16 20 C 0.09 0.96 7.74 35.91 0.28 1.24 16 21 C 0.05 1.25 7.16 -156.72 -1.12 0.13 16 22 N -0.38 -11.07 12.43 32.44 0.40 -10.67 16 23 N -0.20 -6.33 13.47 60.35 0.81 -5.52 16 24 N -0.20 -6.37 13.47 60.35 0.81 -5.56 16 25 N -0.38 -11.64 12.43 32.44 0.40 -11.24 16 26 H 0.07 0.68 8.14 -51.93 -0.42 0.26 16 27 H 0.10 0.83 8.14 -51.92 -0.42 0.40 16 28 H 0.07 0.70 8.14 -51.92 -0.42 0.27 16 29 H 0.08 1.14 8.14 -51.92 -0.42 0.72 16 30 H 0.08 1.05 7.75 -51.93 -0.40 0.65 16 31 H 0.08 1.46 8.14 -51.93 -0.42 1.03 16 32 H 0.09 1.66 8.14 -51.93 -0.42 1.23 16 33 H 0.40 5.82 8.60 -40.82 -0.35 5.47 16 34 H 0.10 1.17 8.14 -51.93 -0.42 0.74 16 35 H 0.10 1.06 8.14 -51.93 -0.42 0.64 16 36 H 0.10 1.20 8.01 -51.93 -0.42 0.78 16 37 H 0.10 1.51 7.29 -51.93 -0.38 1.13 16 38 H 0.17 0.77 8.06 -52.49 -0.42 0.35 16 39 H 0.15 0.19 8.06 -52.49 -0.42 -0.23 16 40 H 0.16 0.27 8.06 -52.49 -0.42 -0.15 16 41 H 0.35 4.70 9.30 45.56 0.42 5.13 16 42 H 0.07 0.58 8.14 -51.93 -0.42 0.15 16 43 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 LS Contribution 389.28 15.07 5.87 5.87 Total: -1.00 -41.67 389.28 -6.11 -47.79 By element: Atomic # 1 Polarization: 27.46 SS G_CDS: -7.01 Total: 20.45 kcal Atomic # 6 Polarization: 10.68 SS G_CDS: -2.97 Total: 7.71 kcal Atomic # 7 Polarization: -47.96 SS G_CDS: 2.18 Total: -45.78 kcal Atomic # 8 Polarization: -28.24 SS G_CDS: -1.77 Total: -30.01 kcal Atomic # 16 Polarization: -3.62 SS G_CDS: -2.41 Total: -6.03 kcal Total LS contribution 5.87 Total: 5.87 kcal Total: -41.67 -6.11 -47.79 kcal The number of atoms in the molecule is 43 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. REAL300020169935.mol2 44 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 192.736 kcal (2) G-P(sol) polarization free energy of solvation -41.674 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 151.062 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.113 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.788 kcal (6) G-S(sol) free energy of system = (1) + (5) 144.948 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.41 seconds