Wall clock time and date at job start Fri Jan 17 2020 01:03:46 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= 0 * 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 1.53001 * 1 3 3 C 1.53004 * 109.46627 * 2 1 4 4 C 1.52999 * 109.47026 * 240.00775 * 2 1 3 5 5 O 1.42893 * 109.47179 * 119.99949 * 2 1 3 6 6 C 1.42897 * 113.99910 * 60.00895 * 5 2 1 7 7 H 1.08996 * 112.85066 * 18.79632 * 6 5 2 8 8 C 1.53784 * 113.68663 * 247.52967 * 6 5 2 9 9 C 1.53786 * 87.08185 * 220.00760 * 8 6 5 10 10 H 1.08999 * 113.68502 * 270.87475 * 9 8 6 11 11 N 1.46899 * 113.61302 * 139.98542 * 9 8 6 12 12 H 1.00900 * 109.47317 * 327.49670 * 11 9 8 13 13 H 1.00900 * 109.46991 * 207.50177 * 11 9 8 14 14 C 1.46893 * 109.47530 * 87.50318 * 11 9 8 15 15 C 1.50699 * 109.47496 * 179.97438 * 14 11 9 16 16 C 1.38369 * 119.87600 * 89.99456 * 15 14 11 17 17 C 1.37975 * 120.12026 * 180.02562 * 16 15 14 18 18 C 1.39388 * 119.88107 * 0.02562 * 17 16 15 19 Xx 1.56999 * 120.12485 * 179.97438 * 18 17 16 20 19 O 1.41993 * 119.99887 * 0.02562 * 19 18 17 21 20 O 1.42002 * 119.99686 * 180.02562 * 19 18 17 22 21 C 1.39393 * 119.75404 * 0.02562 * 18 17 16 23 22 C 1.37974 * 119.87499 * 0.02562 * 22 18 17 24 23 C 1.53779 * 87.08011 * 25.43326 * 9 8 6 25 24 H 1.08992 * 113.61405 * 89.19924 * 24 9 8 26 25 C 1.52999 * 113.61134 * 220.01952 * 24 9 8 27 26 C 1.50704 * 109.46981 * 184.99897 * 26 24 9 28 27 O 1.21932 * 119.99755 * 0.02562 * 27 26 24 29 28 O 1.21917 * 120.00177 * 179.97438 * 27 26 24 30 29 H 1.08994 * 109.47358 * 299.99195 * 1 2 3 31 30 H 1.08996 * 109.47500 * 60.00285 * 1 2 3 32 31 H 1.09005 * 109.46532 * 179.97438 * 1 2 3 33 32 H 1.08998 * 109.47185 * 180.02562 * 3 2 1 34 33 H 1.08999 * 109.47258 * 300.00463 * 3 2 1 35 34 H 1.09002 * 109.46825 * 60.00074 * 3 2 1 36 35 H 1.09005 * 109.47054 * 299.99177 * 4 2 1 37 36 H 1.08996 * 109.47846 * 59.99152 * 4 2 1 38 37 H 1.09004 * 109.46897 * 180.02562 * 4 2 1 39 38 H 1.09002 * 113.61659 * 105.46085 * 8 6 5 40 39 H 1.08999 * 113.61659 * 334.55735 * 8 6 5 41 40 H 1.09004 * 109.47193 * 59.99487 * 14 11 9 42 41 H 1.09000 * 109.47118 * 299.99926 * 14 11 9 43 42 H 1.08006 * 119.94138 * 0.03028 * 16 15 14 44 43 H 1.08005 * 120.06271 * 179.72499 * 17 16 15 45 44 H 0.96701 * 114.00053 * 179.97438 * 20 19 18 46 45 H 0.96700 * 113.99762 * 180.02562 * 21 19 18 47 46 H 1.08002 * 120.06489 * 180.02562 * 22 18 17 48 47 H 1.08009 * 119.93895 * 179.97438 * 23 22 18 49 48 H 1.08994 * 109.47227 * 304.99884 * 26 24 9 50 49 H 1.08999 * 109.47320 * 65.00657 * 26 24 9 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 2.0399 1.4426 0.0000 4 6 2.0400 -0.7211 -1.2493 5 8 2.0063 -0.6736 1.1667 6 6 1.5849 -2.0355 1.2643 7 1 1.2525 -2.4451 0.3105 8 6 0.6071 -2.2981 2.4219 9 6 1.3670 -3.6135 2.6613 10 1 0.9758 -4.4554 2.0900 11 7 1.5623 -3.9300 4.0824 12 1 1.6639 -3.0739 4.6068 13 1 2.3936 -4.4914 4.1908 14 6 0.3995 -4.6754 4.5825 15 6 0.6001 -5.0006 6.0402 16 6 0.1607 -4.1171 7.0103 17 6 0.3423 -4.4095 8.3464 18 6 0.9701 -5.5971 8.7183 19 8 0.7298 -5.0308 11.2346 20 8 1.8206 -7.1457 10.6128 21 6 1.4117 -6.4830 7.7368 22 6 1.2259 -6.1799 6.4036 23 6 2.5840 -2.9378 2.0077 24 1 3.2171 -2.4012 2.7141 25 6 3.3770 -3.8648 1.0843 26 6 4.6098 -3.1503 0.5935 27 8 4.8336 -2.0058 0.9498 28 8 5.3839 -3.7169 -0.1589 29 1 -0.3634 0.5137 0.8900 30 1 -0.3634 0.5138 -0.8900 31 1 -0.3632 -1.0277 -0.0005 32 1 3.1299 1.4427 -0.0005 33 1 1.6765 1.9564 -0.8899 34 1 1.6765 1.9563 0.8900 35 1 1.6767 -1.7488 -1.2494 36 1 1.6766 -0.2073 -2.1393 37 1 3.1300 -0.7215 -1.2491 38 1 -0.4239 -2.4422 2.0985 39 1 0.6990 -1.5854 3.2414 40 1 0.2898 -5.6002 4.0160 41 1 -0.4986 -4.0690 4.4654 42 1 -0.3253 -3.1970 6.7211 43 1 0.0029 -3.7172 9.1027 44 1 0.9030 -5.3251 12.1394 45 1 1.9041 -7.2662 11.5686 46 1 1.8984 -7.4048 8.0193 47 1 1.5680 -6.8654 5.6423 48 1 3.6701 -4.7600 1.6327 49 1 2.7575 -4.1466 0.2330 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) 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=0 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 REAL300018555491.mol2 50 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:03:46 Heat of formation + Delta-G solvation = 74.899909 kcal Electronic energy + Delta-G solvation = -30241.363677 eV Core-core repulsion = 25908.999221 eV Total energy + Delta-G solvation = -4332.364456 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.204 amu Computer time = 1.14 seconds Orbital eigenvalues (eV) -43.55889 -41.70505 -40.01563 -38.41652 -37.41845 -34.11151 -33.70108 -33.51293 -33.38238 -33.26177 -32.85009 -30.96632 -28.62662 -28.24708 -28.17093 -25.97396 -25.28932 -24.97436 -23.78815 -22.03556 -21.26071 -20.65070 -19.34688 -19.24435 -18.61489 -17.78302 -17.71133 -17.26105 -17.16404 -16.44892 -16.14095 -16.03781 -15.94918 -15.54776 -15.32547 -15.27708 -15.26395 -15.06838 -14.91184 -14.68432 -14.51149 -14.24299 -14.09978 -13.70191 -13.59002 -13.35899 -13.14716 -12.80244 -12.70614 -12.56468 -12.51236 -12.34117 -12.09009 -11.73045 -11.66421 -11.60539 -11.51807 -11.51288 -11.27686 -10.38590 -10.30419 -8.73818 -8.61993 -8.28133 -6.62429 -3.51896 -1.68440 -1.24855 -0.21939 1.03584 1.35244 1.57102 1.71989 2.03949 2.16377 2.25132 2.43452 2.50351 2.57776 2.64743 2.74039 2.85832 2.93202 3.05154 3.19741 3.32220 3.49883 3.51647 3.67260 3.74223 3.85252 3.91079 3.98904 4.03326 4.06332 4.06613 4.11931 4.19439 4.36053 4.48128 4.53547 4.60582 4.69621 4.92344 4.94286 4.99536 5.12265 5.16377 5.21017 5.43689 5.51247 5.54176 5.67020 6.12605 6.31495 6.39724 9.45559 9.75875 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.175 4.175 2 C 0.108 3.892 3 C -0.139 4.139 4 C -0.178 4.178 5 O -0.332 6.332 6 C 0.088 3.912 7 H 0.101 0.899 8 C -0.167 4.167 9 C -0.019 4.019 10 H 0.161 0.839 11 N -0.498 5.498 12 H 0.427 0.573 13 H 0.430 0.570 14 C 0.047 3.953 15 C -0.156 4.156 16 C -0.052 4.052 17 C -0.106 4.106 18 C 0.325 3.675 19 O -0.642 6.642 20 O -0.639 6.639 21 C -0.106 4.106 22 C -0.051 4.051 23 C -0.081 4.081 24 H 0.126 0.874 25 C -0.188 4.188 26 C 0.487 3.513 27 O -0.676 6.676 28 O -0.694 6.694 29 H 0.061 0.939 30 H 0.068 0.932 31 H 0.053 0.947 32 H 0.071 0.929 33 H 0.069 0.931 34 H 0.060 0.940 35 H 0.053 0.947 36 H 0.064 0.936 37 H 0.079 0.921 38 H 0.097 0.903 39 H 0.109 0.891 40 H 0.146 0.854 41 H 0.145 0.855 42 H 0.170 0.830 43 H 0.179 0.821 44 H 0.345 0.655 45 H 0.345 0.655 46 H 0.180 0.820 47 H 0.172 0.828 48 H 0.064 0.936 49 H 0.067 0.933 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -19.060 -3.891 9.679 21.727 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 -0.233 4.233 2 C 0.070 3.930 3 C -0.196 4.196 4 C -0.236 4.236 5 O -0.250 6.250 6 C 0.028 3.972 7 H 0.118 0.882 8 C -0.205 4.205 9 C -0.121 4.121 10 H 0.179 0.821 11 N 0.011 4.989 12 H 0.260 0.740 13 H 0.263 0.737 14 C -0.075 4.075 15 C -0.157 4.157 16 C -0.070 4.070 17 C -0.124 4.124 18 C 0.312 3.688 19 O -0.471 6.471 20 O -0.468 6.468 21 C -0.123 4.123 22 C -0.069 4.069 23 C -0.099 4.099 24 H 0.143 0.857 25 C -0.228 4.228 26 C 0.321 3.679 27 O -0.591 6.591 28 O -0.610 6.610 29 H 0.080 0.920 30 H 0.087 0.913 31 H 0.072 0.928 32 H 0.090 0.910 33 H 0.088 0.912 34 H 0.079 0.921 35 H 0.072 0.928 36 H 0.083 0.917 37 H 0.098 0.902 38 H 0.116 0.884 39 H 0.127 0.873 40 H 0.164 0.836 41 H 0.163 0.837 42 H 0.188 0.812 43 H 0.197 0.803 44 H 0.181 0.819 45 H 0.181 0.819 46 H 0.197 0.803 47 H 0.189 0.811 48 H 0.083 0.917 49 H 0.085 0.915 Dipole moment (debyes) X Y Z Total from point charges -19.058 -3.354 8.080 20.970 hybrid contribution 0.036 -0.972 2.426 2.614 sum -19.023 -4.326 10.506 22.157 Atomic orbital electron populations 1.22508 0.95982 1.01847 1.02916 1.21549 0.92197 0.93600 0.85699 1.21750 1.03063 0.92711 1.02061 1.22451 1.04112 0.99836 0.97159 1.88147 1.73348 1.20955 1.42550 1.23110 0.92211 0.85478 0.96364 0.88183 1.24203 1.00924 0.92434 1.02981 1.25450 1.06706 1.02635 0.77284 0.82128 1.44511 1.17635 1.19632 1.17105 0.73979 0.73682 1.22458 0.90120 1.02446 0.92431 1.19963 1.04282 0.97135 0.94283 1.21197 0.97860 1.00148 0.87815 1.21690 0.98136 0.96128 0.96439 1.29033 0.97232 0.92196 0.50363 1.93433 1.84735 1.44289 1.24621 1.93435 1.84760 1.44278 1.24349 1.21707 1.00161 1.02647 0.87809 1.21229 0.96527 0.96323 0.92840 1.23298 0.92659 0.95267 0.98719 0.85668 1.22874 1.03071 0.98719 0.98152 1.18057 0.83354 0.85515 0.80945 1.90727 1.79372 1.22210 1.66805 1.90735 1.51892 1.72949 1.45397 0.91977 0.91336 0.92794 0.90973 0.91164 0.92121 0.92818 0.91727 0.90219 0.88423 0.87258 0.83622 0.83673 0.81225 0.80344 0.81890 0.81855 0.80301 0.81120 0.91737 0.91464 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 -0.18 0.35 8.38 37.16 0.31 0.66 16 2 C 0.11 0.16 1.11 -90.62 -0.10 0.05 16 3 C -0.14 -0.26 8.84 37.16 0.33 0.07 16 4 C -0.18 -0.62 8.38 37.16 0.31 -0.31 16 5 O -0.33 -0.64 10.00 -35.23 -0.35 -0.99 16 6 C 0.09 -0.26 2.37 -25.91 -0.06 -0.32 16 7 H 0.10 -0.22 5.30 -51.93 -0.28 -0.50 16 8 C -0.17 1.82 7.57 -25.91 -0.20 1.62 16 9 C -0.02 0.25 3.27 -66.90 -0.22 0.03 16 10 H 0.16 -2.44 7.99 -51.93 -0.42 -2.85 16 11 N -0.50 9.51 1.80 -107.13 -0.19 9.32 16 12 H 0.43 -8.75 8.26 -39.29 -0.32 -9.07 16 13 H 0.43 -8.57 8.69 -39.29 -0.34 -8.92 16 14 C 0.05 -0.96 5.45 -4.98 -0.03 -0.99 16 15 C -0.16 2.62 5.36 -104.53 -0.56 2.06 16 16 C -0.05 0.77 9.68 -39.63 -0.38 0.39 16 17 C -0.11 1.03 9.75 -39.25 -0.38 0.65 16 18 C 0.33 -1.98 9.80 -38.72 -0.38 -2.36 16 19 O -0.64 -1.86 17.25 -57.73 -1.00 -2.85 16 20 O -0.64 -1.92 17.25 -57.73 -1.00 -2.91 16 21 C -0.11 1.00 9.75 -39.25 -0.38 0.62 16 22 C -0.05 0.74 9.68 -39.63 -0.38 0.36 16 23 C -0.08 0.28 2.75 -89.81 -0.25 0.04 16 24 H 0.13 -0.22 7.67 -51.93 -0.40 -0.62 16 25 C -0.19 -0.68 5.62 -27.88 -0.16 -0.83 16 26 C 0.49 7.50 8.06 36.01 0.29 7.79 16 27 O -0.68 -12.19 16.65 -20.24 -0.34 -12.53 16 28 O -0.69 -14.96 18.00 -20.22 -0.36 -15.33 16 29 H 0.06 -0.17 8.14 -51.93 -0.42 -0.59 16 30 H 0.07 -0.13 8.14 -51.93 -0.42 -0.55 16 31 H 0.05 -0.19 7.02 -51.93 -0.36 -0.55 16 32 H 0.07 0.32 8.14 -51.93 -0.42 -0.10 16 33 H 0.07 0.03 8.14 -51.93 -0.42 -0.39 16 34 H 0.06 0.05 8.14 -51.93 -0.42 -0.37 16 35 H 0.05 0.14 6.24 -51.93 -0.32 -0.19 16 36 H 0.06 0.12 8.14 -51.93 -0.42 -0.30 16 37 H 0.08 0.64 8.14 -51.93 -0.42 0.22 16 38 H 0.10 -1.19 8.14 -51.93 -0.42 -1.61 16 39 H 0.11 -1.31 7.88 -51.93 -0.41 -1.72 16 40 H 0.15 -3.12 8.05 -51.93 -0.42 -3.54 16 41 H 0.15 -3.12 8.08 -51.93 -0.42 -3.54 16 42 H 0.17 -3.05 8.06 -52.48 -0.42 -3.47 16 43 H 0.18 -1.53 7.77 -52.48 -0.41 -1.94 16 44 H 0.34 0.26 8.90 45.56 0.41 0.67 16 45 H 0.34 0.29 8.90 45.56 0.41 0.69 16 46 H 0.18 -1.47 7.77 -52.49 -0.41 -1.88 16 47 H 0.17 -2.96 8.06 -52.48 -0.42 -3.38 16 48 H 0.06 0.05 8.14 -51.93 -0.42 -0.37 16 49 H 0.07 0.21 7.84 -51.93 -0.41 -0.20 16 LS Contribution 402.56 15.07 6.07 6.07 Total: 0.00 -46.60 402.56 -8.16 -54.76 By element: Atomic # 1 Polarization: -36.32 SS G_CDS: -8.75 Total: -45.07 kcal Atomic # 6 Polarization: 11.77 SS G_CDS: -2.24 Total: 9.53 kcal Atomic # 7 Polarization: 9.51 SS G_CDS: -0.19 Total: 9.32 kcal Atomic # 8 Polarization: -31.57 SS G_CDS: -3.04 Total: -34.61 kcal Total LS contribution 6.07 Total: 6.07 kcal Total: -46.60 -8.16 -54.76 kcal The number of atoms in the molecule is 49 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. REAL300018555491.mol2 50 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 129.664 kcal (2) G-P(sol) polarization free energy of solvation -46.601 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 83.063 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.163 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.764 kcal (6) G-S(sol) free energy of system = (1) + (5) 74.900 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.14 seconds