Wall clock time and date at job start Mon Jan 13 2020 22:08:37 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21924 * 1 3 3 O 1.21925 * 119.99736 * 2 1 4 4 C 1.50697 * 120.00101 * 179.97438 * 2 1 3 5 5 N 1.46502 * 109.47398 * 0.02562 * 4 2 1 6 6 C 1.45750 * 117.94401 * 270.02470 * 5 4 2 7 7 C 1.52923 * 110.48631 * 199.07497 * 6 5 4 8 8 C 1.53330 * 108.68270 * 309.25351 * 7 6 5 9 9 C 1.53065 * 108.43748 * 67.50903 * 8 7 6 10 10 C 1.50701 * 109.40269 * 190.97947 * 9 8 7 11 11 O 1.21276 * 119.99921 * 85.35527 * 10 9 8 12 12 N 1.34775 * 119.99925 * 265.63319 * 10 9 8 13 13 C 1.47028 * 125.64820 * 4.79758 * 12 10 9 14 14 C 1.54316 * 107.26884 * 181.02305 * 13 12 10 15 15 C 1.55159 * 102.94551 * 22.19373 * 14 13 12 16 16 C 1.52998 * 111.00341 * 206.38733 * 15 14 13 17 Xx 1.57001 * 109.47212 * 293.54116 * 16 15 14 18 17 O 1.41993 * 120.00243 * 149.99982 * 17 16 15 19 18 O 1.42003 * 119.99889 * 330.00271 * 17 16 15 20 19 C 1.47427 * 125.64843 * 184.48967 * 12 10 9 21 20 C 1.33349 * 117.94792 * 89.99733 * 5 4 2 22 21 O 1.21286 * 118.24143 * 357.78228 * 21 5 4 23 22 H 1.09007 * 109.46828 * 240.00078 * 4 2 1 24 23 H 1.09000 * 109.47240 * 120.00347 * 4 2 1 25 24 H 1.09004 * 109.30320 * 319.38065 * 6 5 4 26 25 H 1.08999 * 109.30613 * 78.96645 * 6 5 4 27 26 H 1.09003 * 109.60423 * 69.00142 * 7 6 5 28 27 H 1.09005 * 109.60477 * 189.48961 * 7 6 5 29 28 H 1.09003 * 109.65965 * 307.77555 * 8 7 6 30 29 H 1.09000 * 109.67502 * 187.24857 * 8 7 6 31 30 H 1.09002 * 109.33213 * 71.19222 * 9 8 7 32 31 H 1.09002 * 109.88005 * 300.43918 * 13 12 10 33 32 H 1.08999 * 109.88055 * 61.44919 * 13 12 10 34 33 H 1.09005 * 110.71932 * 140.55313 * 14 13 12 35 34 H 1.08998 * 110.72402 * 263.64889 * 14 13 12 36 35 H 1.09002 * 111.00573 * 82.57031 * 15 14 13 37 36 H 1.08993 * 109.47613 * 53.54350 * 16 15 14 38 37 H 1.09000 * 109.47022 * 173.54505 * 16 15 14 39 38 H 0.96700 * 114.00755 * 180.02562 * 18 17 16 40 39 H 0.96703 * 113.99744 * 179.97438 * 19 17 16 41 40 H 1.09001 * 110.36453 * 274.74753 * 20 12 10 42 41 H 1.08998 * 110.36603 * 37.06434 * 20 12 10 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 7 1.0208 -2.4187 0.0005 6 6 0.5761 -2.9372 1.2880 7 6 -0.0080 -4.3412 1.1266 8 6 -1.0463 -4.3146 -0.0013 9 6 -0.3182 -4.0613 -1.3236 10 6 -1.3279 -3.7631 -2.4020 11 8 -1.7387 -2.6320 -2.5519 12 7 -1.7784 -4.7545 -3.1961 13 6 -1.4477 -6.1804 -3.0578 14 6 -2.1677 -6.9303 -4.1982 15 6 -2.4066 -5.8156 -5.2507 16 6 -3.6188 -6.1389 -6.1264 17 8 -4.3634 -8.2747 -7.3893 18 8 -1.9764 -7.6822 -7.4037 19 6 -2.6894 -4.5896 -4.3434 20 6 0.6151 -2.8939 -1.1776 21 8 1.0221 -2.3548 -2.1849 22 1 2.5994 -1.3624 0.8907 23 1 2.5995 -1.3632 -0.8893 24 1 1.4232 -2.9760 1.9728 25 1 -0.1884 -2.2771 1.6977 26 1 0.7880 -5.0417 0.8742 27 1 -0.4865 -4.6474 2.0570 28 1 -1.7651 -3.5156 0.1807 29 1 -1.5648 -5.2723 -0.0455 30 1 0.2522 -4.9490 -1.5972 31 1 -0.3703 -6.3211 -3.1438 32 1 -1.7937 -6.5492 -2.0921 33 1 -1.5308 -7.7155 -4.6059 34 1 -3.1137 -7.3450 -3.8502 35 1 -1.5174 -5.6574 -5.8610 36 1 -4.4827 -6.3373 -5.4922 37 1 -3.8331 -5.2914 -6.7775 38 1 -4.0760 -9.0265 -7.9253 39 1 -1.8852 -8.4827 -7.9386 40 1 -3.7265 -4.5941 -4.0079 41 1 -2.4660 -3.6648 -4.8753 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850745.mol2 42 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 22:08:37 Heat of formation + Delta-G solvation = -156.017347 kcal Electronic energy + Delta-G solvation = -27659.443457 eV Core-core repulsion = 23385.914692 eV Total energy + Delta-G solvation = -4273.528765 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 300.160 amu Computer time = 1.82 seconds Orbital eigenvalues (eV) -42.21714 -40.89991 -39.48607 -38.76978 -37.53055 -35.30274 -34.83888 -34.06531 -32.76350 -32.19830 -31.12329 -30.83176 -28.75187 -27.63111 -25.74283 -24.18771 -23.43300 -21.70044 -21.17408 -20.50055 -19.38486 -18.63920 -18.06789 -17.65132 -17.21648 -17.10377 -16.38236 -16.07297 -15.84554 -15.63824 -15.41432 -15.24575 -15.12716 -14.95336 -14.90915 -14.62026 -14.41917 -14.24101 -14.17514 -14.00230 -13.50793 -13.08830 -12.92074 -12.74673 -12.47087 -12.37951 -12.24482 -11.96661 -11.88466 -11.06792 -10.93709 -10.85316 -10.83449 -10.50835 -10.40466 -10.33974 -9.93875 -9.86019 -9.19389 -6.31163 -2.07187 1.18552 1.45164 1.84045 2.14410 2.68442 2.90717 2.93414 3.18879 3.26604 3.49212 3.52285 3.68074 3.70696 3.79476 4.01964 4.03984 4.07665 4.11061 4.17973 4.27141 4.33629 4.44624 4.56153 4.59961 4.60211 4.68823 4.70600 4.80855 4.89307 4.95130 5.04183 5.10185 5.18900 5.29252 5.36783 6.14801 6.50934 6.63128 6.80684 6.93148 7.17537 7.89999 8.22508 Molecular weight = 300.16amu Principal moments of inertia in cm(-1) A = 0.026528 B = 0.003605 C = 0.003419 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1055.217509 B = 7765.450820 C = 8187.904308 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.458 3.542 3 O -0.748 6.748 4 C 0.062 3.938 5 N -0.573 5.573 6 C 0.095 3.905 7 C -0.115 4.115 8 C -0.107 4.107 9 C -0.105 4.105 10 C 0.547 3.453 11 O -0.571 6.571 12 N -0.616 5.616 13 C 0.087 3.913 14 C -0.114 4.114 15 C -0.165 4.165 16 C 0.417 3.583 17 O -0.782 6.782 18 O -0.755 6.755 19 C 0.134 3.866 20 C 0.514 3.486 21 O -0.607 6.607 22 H 0.114 0.886 23 H 0.075 0.925 24 H 0.100 0.900 25 H 0.039 0.961 26 H 0.104 0.896 27 H 0.129 0.871 28 H 0.046 0.954 29 H 0.137 0.863 30 H 0.161 0.839 31 H 0.077 0.923 32 H 0.115 0.885 33 H 0.091 0.909 34 H 0.119 0.881 35 H 0.113 0.887 36 H 0.196 0.804 37 H 0.188 0.812 38 H 0.326 0.674 39 H 0.327 0.673 40 H 0.123 0.877 41 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.694 -25.655 -0.722 27.435 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 -0.635 6.635 2 C 0.297 3.703 3 O -0.668 6.668 4 C -0.064 4.064 5 N -0.303 5.303 6 C -0.027 4.027 7 C -0.152 4.152 8 C -0.145 4.145 9 C -0.129 4.129 10 C 0.336 3.664 11 O -0.448 6.448 12 N -0.351 5.351 13 C -0.034 4.034 14 C -0.152 4.152 15 C -0.184 4.184 16 C 0.378 3.622 17 O -0.613 6.613 18 O -0.587 6.587 19 C 0.012 3.988 20 C 0.302 3.698 21 O -0.489 6.489 22 H 0.132 0.868 23 H 0.093 0.907 24 H 0.118 0.882 25 H 0.057 0.943 26 H 0.122 0.878 27 H 0.147 0.853 28 H 0.065 0.935 29 H 0.155 0.845 30 H 0.178 0.822 31 H 0.096 0.904 32 H 0.133 0.867 33 H 0.110 0.890 34 H 0.137 0.863 35 H 0.132 0.868 36 H 0.213 0.787 37 H 0.205 0.795 38 H 0.160 0.840 39 H 0.161 0.839 40 H 0.141 0.859 41 H 0.102 0.898 Dipole moment (debyes) X Y Z Total from point charges -10.196 -23.104 -0.328 25.256 hybrid contribution 1.040 -0.470 -1.407 1.812 sum -9.156 -23.574 -1.735 25.349 Atomic orbital electron populations 1.90579 1.19622 1.91375 1.61902 1.19637 0.86754 0.88717 0.75195 1.90580 1.74554 1.37197 1.64455 1.22188 0.92936 0.87871 1.03448 1.46936 1.44045 1.32131 1.07210 1.21851 1.00588 0.96968 0.83264 1.21939 0.99101 0.93421 1.00731 1.21731 0.98134 1.04764 0.89828 1.21401 0.95483 0.97953 0.98073 1.19885 0.81265 0.83341 0.81949 1.90841 1.59162 1.23666 1.71113 1.48288 1.48583 1.08440 1.29808 1.22557 1.01635 0.77337 1.01907 1.22831 1.04101 0.96116 0.92124 1.23527 1.01035 0.97059 0.96777 1.32387 0.95618 0.52421 0.81823 1.93366 1.43734 1.48242 1.76005 1.93381 1.44339 1.44955 1.76048 1.22100 0.96850 0.94468 0.85394 1.20199 0.81472 0.85407 0.82722 1.90656 1.58839 1.61542 1.37847 0.86792 0.90717 0.88180 0.94254 0.87751 0.85256 0.93461 0.84499 0.82173 0.90437 0.86744 0.89003 0.86310 0.86845 0.78688 0.79499 0.84050 0.83939 0.85880 0.89801 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.72 -55.62 17.32 19.04 0.33 -55.29 16 2 C 0.46 32.80 8.11 71.24 0.58 33.37 16 3 O -0.75 -58.66 18.00 19.04 0.34 -58.32 16 4 C 0.06 3.29 5.76 85.63 0.49 3.79 16 5 N -0.57 -25.41 2.30 -830.98 -1.91 -27.32 16 6 C 0.09 2.94 6.39 86.50 0.55 3.49 16 7 C -0.11 -1.92 6.02 30.68 0.18 -1.73 16 8 C -0.11 -2.11 5.32 30.73 0.16 -1.94 16 9 C -0.11 -2.95 2.38 -12.43 -0.03 -2.98 16 10 C 0.55 17.09 6.45 87.66 0.57 17.66 16 11 O -0.57 -26.20 16.47 8.14 0.13 -26.07 16 12 N -0.62 -10.69 3.32 -811.36 -2.70 -13.39 16 13 C 0.09 0.66 6.20 86.73 0.54 1.20 16 14 C -0.11 -0.58 6.41 31.78 0.20 -0.38 16 15 C -0.17 -1.02 2.86 -9.33 -0.03 -1.05 16 16 C 0.42 0.87 8.93 71.98 0.64 1.51 16 17 O -0.78 -22.23 17.78 -127.47 -2.27 -24.49 16 18 O -0.76 -21.03 16.89 -127.47 -2.15 -23.18 16 19 C 0.13 1.33 6.36 86.93 0.55 1.88 16 20 C 0.51 22.95 6.63 87.71 0.58 23.53 16 21 O -0.61 -34.16 15.36 8.11 0.12 -34.04 16 22 H 0.11 5.07 7.86 -2.38 -0.02 5.05 16 23 H 0.07 4.13 7.20 -2.39 -0.02 4.11 16 24 H 0.10 2.50 7.92 -2.38 -0.02 2.48 16 25 H 0.04 1.47 8.14 -2.39 -0.02 1.45 16 26 H 0.10 1.19 8.12 -2.39 -0.02 1.17 16 27 H 0.13 1.22 8.14 -2.38 -0.02 1.20 16 28 H 0.05 1.31 8.09 -2.39 -0.02 1.30 16 29 H 0.14 1.11 8.14 -2.39 -0.02 1.09 16 30 H 0.16 2.91 6.91 -2.39 -0.02 2.89 16 31 H 0.08 0.66 7.63 -2.39 -0.02 0.64 16 32 H 0.11 0.21 8.14 -2.39 -0.02 0.19 16 33 H 0.09 0.83 8.14 -2.38 -0.02 0.81 16 34 H 0.12 -0.04 8.02 -2.39 -0.02 -0.06 16 35 H 0.11 1.39 7.89 -2.39 -0.02 1.38 16 36 H 0.20 -1.42 8.11 -2.39 -0.02 -1.44 16 37 H 0.19 -1.07 8.14 -2.39 -0.02 -1.08 16 38 H 0.33 8.71 8.90 -74.06 -0.66 8.05 16 39 H 0.33 8.63 8.90 -74.06 -0.66 7.97 16 40 H 0.12 0.30 8.04 -2.39 -0.02 0.28 16 41 H 0.08 1.23 8.09 -2.39 -0.02 1.22 16 Total: -1.00 -140.32 345.81 -4.76 -145.08 By element: Atomic # 1 Polarization: 40.34 SS G_CDS: -1.66 Total: 38.68 kcal Atomic # 6 Polarization: 73.34 SS G_CDS: 5.00 Total: 78.34 kcal Atomic # 7 Polarization: -36.10 SS G_CDS: -4.61 Total: -40.71 kcal Atomic # 8 Polarization: -217.90 SS G_CDS: -3.49 Total: -221.39 kcal Total: -140.32 -4.76 -145.08 kcal The number of atoms in the molecule is 41 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. REAL300009850745.mol2 42 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 -10.937 kcal (2) G-P(sol) polarization free energy of solvation -140.319 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -151.257 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.761 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -145.080 kcal (6) G-S(sol) free energy of system = (1) + (5) -156.017 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.82 seconds