Wall clock time and date at job start Mon Jan 13 2020 22:48:37 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 1.21919 * 1 3 3 O 1.21921 * 120.00521 * 2 1 4 4 C 1.50710 * 119.99991 * 179.97438 * 2 1 3 5 5 C 1.50705 * 109.21808 * 359.97438 * 4 2 1 6 6 O 1.21282 * 119.99806 * 249.55342 * 5 4 2 7 7 N 1.34773 * 120.00021 * 69.55184 * 5 4 2 8 8 C 1.47536 * 125.65948 * 0.02815 * 7 5 4 9 9 C 1.55141 * 104.99434 * 203.90579 * 8 7 5 10 10 C 1.53944 * 101.42753 * 324.25744 * 9 8 7 11 11 C 1.52502 * 115.80234 * 163.38350 * 10 9 8 12 12 C 1.54012 * 86.68120 * 93.33259 * 11 10 9 13 13 C 1.53000 * 113.64610 * 139.09316 * 12 11 10 14 Xx 1.57001 * 109.47029 * 87.20754 * 13 12 11 15 14 O 1.41995 * 120.00047 * 359.97438 * 14 13 12 16 15 O 1.41995 * 119.99879 * 180.02562 * 14 13 12 17 16 C 1.52507 * 115.79083 * 264.89781 * 10 9 8 18 17 C 1.47345 * 125.65907 * 179.97438 * 7 5 4 19 18 C 1.52578 * 109.19362 * 119.37986 * 4 2 1 20 19 C 1.53092 * 109.95649 * 190.97701 * 19 4 2 21 20 S 1.81741 * 108.84160 * 296.97729 * 20 19 4 22 21 C 1.81747 * 102.22181 * 53.26340 * 21 20 19 23 22 C 1.52581 * 109.22724 * 240.60238 * 4 2 1 24 23 H 1.08994 * 110.33444 * 322.78416 * 8 7 5 25 24 H 1.09003 * 110.33399 * 84.92303 * 8 7 5 26 25 H 1.08996 * 111.03016 * 206.21995 * 9 8 7 27 26 H 1.08993 * 111.03259 * 82.29566 * 9 8 7 28 27 H 1.08993 * 113.67909 * 207.78304 * 11 10 9 29 28 H 1.08999 * 113.67440 * 338.88505 * 11 10 9 30 29 H 1.08998 * 113.57778 * 269.85912 * 12 11 10 31 30 H 1.08995 * 109.47539 * 207.20908 * 13 12 11 32 31 H 1.09001 * 109.46781 * 327.20918 * 13 12 11 33 32 H 0.96698 * 114.00139 * 179.97438 * 15 14 13 34 33 H 0.96706 * 114.00145 * 179.97438 * 16 14 13 35 34 H 1.09001 * 113.67563 * 21.10685 * 17 10 9 36 35 H 1.09002 * 113.67870 * 152.21099 * 17 10 9 37 36 H 1.08992 * 109.97377 * 58.69869 * 18 7 5 38 37 H 1.08999 * 109.97299 * 297.41956 * 18 7 5 39 38 H 1.09003 * 109.39004 * 311.12904 * 19 4 2 40 39 H 1.09001 * 109.38717 * 70.82444 * 19 4 2 41 40 H 1.09008 * 109.57654 * 177.16715 * 20 19 4 42 41 H 1.09003 * 109.68308 * 56.84691 * 20 19 4 43 42 H 1.09000 * 109.57446 * 186.92361 * 22 21 20 44 43 H 1.09003 * 109.68076 * 66.60832 * 22 21 20 45 44 H 1.09005 * 109.38506 * 289.18769 * 23 4 2 46 45 H 1.08990 * 109.39116 * 48.98804 * 23 4 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 6 0.9884 -2.4463 0.0017 6 8 0.8705 -3.1445 0.9864 7 7 0.2390 -2.6910 -1.0914 8 6 0.2805 -1.9250 -2.3517 9 6 -1.1040 -2.1610 -3.0106 10 6 -1.3848 -3.6221 -2.6154 11 6 -2.8324 -4.0811 -2.7552 12 6 -2.4448 -4.5795 -4.1599 13 6 -3.0570 -5.9344 -4.5209 14 8 -4.9946 -4.4008 -5.2983 15 8 -5.2506 -6.8322 -5.5660 16 6 -0.9955 -4.6752 -3.6475 17 6 -0.7568 -3.7685 -1.2266 18 6 2.8358 -1.3867 -1.2550 19 6 3.3943 -2.8032 -1.4141 20 16 4.4749 -3.1703 0.0003 21 6 3.3951 -2.8026 1.4151 22 6 2.8364 -1.3862 1.2558 23 1 0.4263 -0.8646 -2.1458 24 1 1.0769 -2.2982 -2.9957 25 1 -1.0452 -2.0531 -4.0937 26 1 -1.8554 -1.4913 -2.5926 27 1 -3.1065 -4.8807 -2.0671 28 1 -3.5521 -3.2625 -2.7642 29 1 -2.5824 -3.8319 -4.9411 30 1 -2.4160 -6.4424 -5.2414 31 1 -3.1466 -6.5437 -3.6215 32 1 -5.8761 -4.3666 -5.6942 33 1 -6.1115 -6.5983 -5.9393 34 1 -0.2530 -4.3297 -4.3668 35 1 -0.7480 -5.6437 -3.2127 36 1 -1.5234 -3.6655 -0.4587 37 1 -0.2692 -4.7393 -1.1387 38 1 2.2311 -1.1360 -2.1267 39 1 3.6610 -0.6793 -1.1734 40 1 3.9681 -2.8678 -2.3387 41 1 2.5738 -3.5203 -1.4427 42 1 3.9694 -2.8669 2.3393 43 1 2.5732 -3.5180 1.4454 44 1 3.6617 -0.6789 1.1734 45 1 2.2319 -1.1369 2.1277 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850863.mol2 46 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 22:48:37 Heat of formation + Delta-G solvation = -46.357668 kcal Electronic energy + Delta-G solvation = -30414.691167 eV Core-core repulsion = 26179.876574 eV Total energy + Delta-G solvation = -4234.814593 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.153 amu Computer time = 1.00 seconds Orbital eigenvalues (eV) -41.25205 -39.89581 -37.16384 -36.12163 -34.82406 -32.52432 -31.80904 -31.50929 -31.15000 -30.61681 -29.43389 -27.89322 -26.56746 -26.37341 -23.50767 -22.54593 -21.77496 -20.88535 -19.51215 -19.01867 -17.98429 -16.55181 -16.19818 -16.03633 -16.01896 -15.29468 -15.05487 -14.53081 -14.29667 -14.28126 -13.90389 -13.76192 -13.68067 -13.59154 -13.44032 -13.17001 -13.00710 -12.83843 -12.56614 -12.38282 -12.25509 -12.10235 -12.03058 -11.90044 -11.73177 -11.42054 -11.28141 -10.91291 -10.86811 -10.67528 -10.65181 -9.89567 -9.80610 -9.78954 -9.57297 -8.91830 -8.77792 -8.22032 -7.89186 -7.76659 -7.50320 -7.14829 -5.15666 -1.52155 2.16134 2.87799 3.20799 3.34153 3.38730 3.51051 3.68314 3.83472 4.02227 4.16933 4.31700 4.69250 4.81481 4.89098 4.98112 5.01995 5.08986 5.12719 5.16915 5.28996 5.41362 5.48763 5.51778 5.57296 5.61480 5.66202 5.70632 5.75467 5.83586 5.88514 5.91156 5.95633 6.08401 6.18868 6.24484 6.34199 6.46484 6.52115 6.66605 6.77256 6.82057 7.66663 7.85009 7.95311 8.74297 10.22241 10.61542 Molecular weight = 329.15amu Principal moments of inertia in cm(-1) A = 0.019101 B = 0.003635 C = 0.003352 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1465.509047 B = 7700.192740 C = 8350.776110 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.678 6.678 2 C 0.515 3.485 3 O -0.677 6.677 4 C -0.154 4.154 5 C 0.574 3.426 6 O -0.555 6.555 7 N -0.603 5.603 8 C 0.100 3.900 9 C -0.109 4.109 10 C -0.091 4.091 11 C -0.113 4.113 12 C -0.168 4.168 13 C 0.388 3.612 14 O -0.706 6.706 15 O -0.745 6.745 16 C -0.089 4.089 17 C 0.127 3.873 18 C -0.104 4.104 19 C -0.079 4.079 20 S -0.294 6.294 21 C -0.094 4.094 22 C -0.077 4.077 23 H 0.097 0.903 24 H 0.061 0.939 25 H 0.083 0.917 26 H 0.090 0.910 27 H 0.094 0.906 28 H 0.093 0.907 29 H 0.146 0.854 30 H 0.136 0.864 31 H 0.138 0.862 32 H 0.326 0.674 33 H 0.325 0.675 34 H 0.100 0.900 35 H 0.099 0.901 36 H 0.072 0.928 37 H 0.064 0.936 38 H 0.080 0.920 39 H 0.087 0.913 40 H 0.099 0.901 41 H 0.077 0.923 42 H 0.093 0.907 43 H 0.122 0.878 44 H 0.080 0.920 45 H 0.071 0.929 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.281 -12.521 -8.492 15.183 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 -0.593 6.593 2 C 0.347 3.653 3 O -0.592 6.592 4 C -0.159 4.159 5 C 0.366 3.634 6 O -0.435 6.435 7 N -0.337 5.337 8 C -0.023 4.023 9 C -0.147 4.147 10 C -0.092 4.092 11 C -0.151 4.151 12 C -0.186 4.186 13 C 0.345 3.655 14 O -0.537 6.537 15 O -0.576 6.576 16 C -0.126 4.126 17 C 0.004 3.996 18 C -0.143 4.143 19 C -0.227 4.227 20 S -0.069 6.069 21 C -0.242 4.242 22 C -0.116 4.116 23 H 0.115 0.885 24 H 0.079 0.921 25 H 0.102 0.898 26 H 0.109 0.891 27 H 0.113 0.887 28 H 0.112 0.888 29 H 0.163 0.837 30 H 0.154 0.846 31 H 0.156 0.844 32 H 0.160 0.840 33 H 0.159 0.841 34 H 0.118 0.882 35 H 0.117 0.883 36 H 0.091 0.909 37 H 0.083 0.917 38 H 0.098 0.902 39 H 0.105 0.895 40 H 0.117 0.883 41 H 0.096 0.904 42 H 0.111 0.889 43 H 0.140 0.860 44 H 0.098 0.902 45 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 3.534 -13.086 -7.266 15.379 hybrid contribution -2.714 0.364 -0.736 2.835 sum 0.820 -12.722 -8.002 15.052 Atomic orbital electron populations 1.90708 1.17034 1.89741 1.61816 1.17607 0.86064 0.84667 0.76940 1.90682 1.73868 1.32667 1.61968 1.22272 0.96575 1.00480 0.96609 1.20058 0.79887 0.83235 0.80210 1.90424 1.69150 1.51079 1.32810 1.48174 1.39671 1.31446 1.14373 1.22574 0.95964 0.99117 0.84654 1.22552 0.98146 0.93250 1.00711 1.21926 0.96292 0.96087 0.94899 1.22998 0.96291 1.02683 0.93110 1.24086 0.95132 0.97893 1.01461 1.32026 0.42586 0.97472 0.93374 1.93467 1.35183 1.38335 1.86670 1.93423 1.36256 1.40691 1.87190 1.23165 0.90451 1.00696 0.98301 1.21574 0.91879 0.91130 0.95024 1.21744 1.00192 0.94813 0.97543 1.23494 1.00802 1.00376 0.98009 1.86334 1.27177 1.89166 1.04179 1.24108 1.01523 1.02467 0.96075 1.21208 0.98845 0.94694 0.96852 0.88484 0.92072 0.89824 0.89108 0.88732 0.88830 0.83663 0.84562 0.84444 0.84035 0.84144 0.88155 0.88275 0.90925 0.91741 0.90213 0.89484 0.88260 0.90450 0.88850 0.86032 0.90164 0.91023 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.68 -21.51 15.73 -20.22 -0.32 -21.83 16 2 C 0.51 15.04 5.36 36.01 0.19 15.23 16 3 O -0.68 -21.95 17.76 -20.23 -0.36 -22.31 16 4 C -0.15 -3.51 0.42 -157.24 -0.07 -3.58 16 5 C 0.57 12.43 3.93 -10.98 -0.04 12.38 16 6 O -0.55 -12.85 13.65 5.56 0.08 -12.78 16 7 N -0.60 -10.58 2.68 -170.77 -0.46 -11.04 16 8 C 0.10 1.52 4.64 -2.34 -0.01 1.51 16 9 C -0.11 -1.26 6.26 -25.11 -0.16 -1.41 16 10 C -0.09 -0.82 0.94 -154.49 -0.14 -0.96 16 11 C -0.11 -0.87 6.95 -26.46 -0.18 -1.06 16 12 C -0.17 -0.90 3.18 -89.59 -0.29 -1.18 16 13 C 0.39 1.78 9.53 37.16 0.35 2.13 16 14 O -0.71 -11.06 16.53 -57.73 -0.95 -12.02 16 15 O -0.75 -12.40 17.78 -57.73 -1.03 -13.43 16 16 C -0.09 -0.39 6.87 -26.45 -0.18 -0.57 16 17 C 0.13 1.67 6.37 -3.52 -0.02 1.64 16 18 C -0.10 -1.97 3.89 -26.90 -0.10 -2.07 16 19 C -0.08 -1.23 5.98 37.20 0.22 -1.01 16 20 S -0.29 -5.01 22.33 -107.50 -2.40 -7.41 16 21 C -0.09 -1.76 6.06 37.20 0.23 -1.53 16 22 C -0.08 -1.67 4.27 -26.90 -0.11 -1.78 16 23 H 0.10 1.93 4.96 -51.93 -0.26 1.67 16 24 H 0.06 0.75 7.16 -51.93 -0.37 0.38 16 25 H 0.08 0.73 8.06 -51.93 -0.42 0.31 16 26 H 0.09 1.27 8.14 -51.93 -0.42 0.84 16 27 H 0.09 0.58 7.90 -51.93 -0.41 0.17 16 28 H 0.09 0.94 8.12 -51.93 -0.42 0.51 16 29 H 0.15 1.02 7.73 -51.93 -0.40 0.62 16 30 H 0.14 0.09 8.14 -51.93 -0.42 -0.33 16 31 H 0.14 0.20 7.85 -51.93 -0.41 -0.21 16 32 H 0.33 4.68 8.90 45.56 0.41 5.09 16 33 H 0.32 4.84 8.90 45.56 0.41 5.25 16 34 H 0.10 0.36 8.12 -51.93 -0.42 -0.06 16 35 H 0.10 0.21 7.97 -51.93 -0.41 -0.20 16 36 H 0.07 1.08 8.09 -51.93 -0.42 0.66 16 37 H 0.06 0.74 7.86 -51.93 -0.41 0.33 16 38 H 0.08 1.42 4.49 -51.93 -0.23 1.19 16 39 H 0.09 1.74 8.06 -51.93 -0.42 1.32 16 40 H 0.10 1.29 8.14 -51.92 -0.42 0.87 16 41 H 0.08 1.21 6.48 -51.93 -0.34 0.87 16 42 H 0.09 1.55 8.14 -51.93 -0.42 1.12 16 43 H 0.12 2.45 4.93 -51.95 -0.26 2.19 16 44 H 0.08 1.75 8.06 -51.93 -0.42 1.33 16 45 H 0.07 1.67 8.09 -51.93 -0.42 1.25 16 LS Contribution 355.42 15.07 5.36 5.36 Total: -1.00 -44.82 355.42 -7.72 -52.54 By element: Atomic # 1 Polarization: 32.49 SS G_CDS: -7.32 Total: 25.17 kcal Atomic # 6 Polarization: 18.06 SS G_CDS: -0.32 Total: 17.74 kcal Atomic # 7 Polarization: -10.58 SS G_CDS: -0.46 Total: -11.04 kcal Atomic # 8 Polarization: -79.78 SS G_CDS: -2.58 Total: -82.36 kcal Atomic # 16 Polarization: -5.01 SS G_CDS: -2.40 Total: -7.41 kcal Total LS contribution 5.36 Total: 5.36 kcal Total: -44.82 -7.72 -52.54 kcal The number of atoms in the molecule is 45 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. REAL300009850863.mol2 46 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 6.184 kcal (2) G-P(sol) polarization free energy of solvation -44.821 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -38.637 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.721 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.542 kcal (6) G-S(sol) free energy of system = (1) + (5) -46.358 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.00 seconds