Wall clock time and date at job start Mon Jan 13 2020 22:04:40 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 1.21929 * 1 3 3 O 1.21922 * 119.99538 * 2 1 4 4 C 1.50700 * 120.00095 * 180.02562 * 2 1 3 5 5 N 1.46492 * 109.47164 * 0.02562 * 4 2 1 6 6 C 1.45753 * 117.94744 * 90.00027 * 5 4 2 7 7 C 1.52923 * 110.48785 * 160.92450 * 6 5 4 8 8 C 1.53344 * 108.67401 * 50.74873 * 7 6 5 9 9 C 1.53068 * 108.42754 * 292.47087 * 8 7 6 10 10 C 1.50698 * 109.39854 * 169.03095 * 9 8 7 11 11 O 1.21289 * 120.00043 * 274.86950 * 10 9 8 12 12 N 1.34781 * 120.00502 * 94.88080 * 10 9 8 13 13 C 1.47599 * 118.63671 * 354.67393 * 12 10 9 14 14 C 1.53954 * 112.13885 * 222.12976 * 13 12 10 15 15 C 1.50883 * 110.09474 * 40.57037 * 14 13 12 16 16 C 1.52570 * 109.35904 * 268.11281 * 15 14 13 17 Xx 1.57000 * 108.50832 * 206.26346 * 16 15 14 18 17 O 1.42004 * 119.99729 * 150.00149 * 17 16 15 19 18 O 1.41993 * 120.00212 * 330.00110 * 17 16 15 20 19 C 1.47087 * 114.32188 * 85.00884 * 16 15 14 21 20 C 1.44578 * 118.64644 * 174.70012 * 12 10 9 22 21 C 1.33360 * 117.94555 * 269.99641 * 5 4 2 23 22 O 1.21276 * 118.24112 * 2.22683 * 22 5 4 24 23 H 1.08999 * 109.47177 * 239.99856 * 4 2 1 25 24 H 1.09003 * 109.46867 * 120.00146 * 4 2 1 26 25 H 1.08999 * 109.30342 * 40.61380 * 6 5 4 27 26 H 1.08997 * 109.30182 * 281.23361 * 6 5 4 28 27 H 1.08998 * 109.60355 * 290.99850 * 7 6 5 29 28 H 1.09000 * 109.74185 * 170.58739 * 7 6 5 30 29 H 1.09006 * 109.67161 * 172.73771 * 8 7 6 31 30 H 1.09002 * 109.70556 * 52.22797 * 8 7 6 32 31 H 1.09000 * 109.39742 * 288.85353 * 9 8 7 33 32 H 1.08998 * 108.94862 * 101.45144 * 13 12 10 34 33 H 1.08998 * 108.88199 * 342.77336 * 13 12 10 35 34 H 1.08992 * 109.37018 * 280.37281 * 14 13 12 36 35 H 1.09002 * 109.36457 * 160.76180 * 14 13 12 37 36 H 1.09004 * 109.48845 * 148.14685 * 15 14 13 38 37 H 1.08998 * 109.49015 * 28.07906 * 15 14 13 39 38 H 1.09001 * 108.50822 * 323.91210 * 16 15 14 40 39 H 0.96698 * 113.99748 * 180.02562 * 18 17 16 41 40 H 0.96702 * 114.00298 * 359.97438 * 19 17 16 42 41 H 1.09002 * 109.33300 * 57.46272 * 20 16 15 43 42 H 1.09002 * 109.32737 * 176.93370 * 20 16 15 44 43 H 1.08998 * 109.44820 * 209.30795 * 21 12 10 45 44 H 1.09001 * 109.44907 * 329.25543 * 21 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 7 1.0209 -2.4186 -0.0017 6 6 0.5775 -2.9369 -1.2898 7 6 -0.0069 -4.3409 -1.1293 8 6 -1.0465 -4.3142 -0.0023 9 6 -0.3194 -4.0616 1.3208 10 6 -1.3300 -3.7635 2.3982 11 8 -1.7438 -2.6329 2.5455 12 7 -1.7738 -4.7530 3.1984 13 6 -1.3425 -6.1365 2.9183 14 6 -2.4969 -7.1447 3.0628 15 6 -3.7649 -6.5675 2.4835 16 6 -4.5434 -5.8518 3.5832 17 8 -7.0545 -5.8646 4.2192 18 8 -6.4542 -5.8526 1.8341 19 6 -4.1243 -4.4611 3.8151 20 6 -2.6532 -4.4157 4.2953 21 6 0.6144 -2.8944 1.1759 22 8 1.0206 -2.3557 2.1837 23 1 2.5995 -1.3632 0.8893 24 1 2.5995 -1.3624 -0.8906 25 1 1.4253 -2.9756 -1.9737 26 1 -0.1839 -2.2748 -1.7018 27 1 0.7889 -5.0415 -0.8761 28 1 -0.4837 -4.6498 -2.0595 29 1 -1.5653 -5.2719 0.0411 30 1 -1.7654 -3.5154 -0.1844 31 1 0.2515 -4.9486 1.5952 32 1 -0.5474 -6.4069 3.6131 33 1 -0.9547 -6.1859 1.9008 34 1 -2.6510 -7.3689 4.1183 35 1 -2.2430 -8.0632 2.5336 36 1 -4.3746 -7.3711 2.0703 37 1 -3.5143 -5.8583 1.6946 38 1 -4.4198 -6.4078 4.5126 39 1 -7.9624 -5.8674 3.8864 40 1 -5.7121 -5.8466 1.2142 41 1 -4.2186 -3.8963 2.8876 42 1 -4.7656 -4.0128 4.5740 43 1 -2.5137 -5.1312 5.1055 44 1 -2.4196 -3.4127 4.6525 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) 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 REAL300009850733.mol2 45 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 22:04:40 Heat of formation + Delta-G solvation = -166.635090 kcal Electronic energy + Delta-G solvation = -30745.044171 eV Core-core repulsion = 26315.517367 eV Total energy + Delta-G solvation = -4429.526804 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.175 amu Computer time = 1.03 seconds Orbital eigenvalues (eV) -42.40023 -41.06162 -39.47643 -38.77013 -37.51432 -35.62123 -35.03508 -34.71886 -33.91461 -32.77852 -32.55217 -31.12125 -28.74127 -28.14007 -26.86455 -25.57119 -23.56608 -23.17616 -21.74007 -20.99732 -20.20306 -19.36011 -18.62020 -18.06464 -17.69222 -17.40865 -16.96038 -16.62109 -15.90591 -15.81169 -15.79278 -15.63348 -15.57809 -15.28343 -15.20220 -14.99551 -14.87367 -14.56462 -14.52855 -14.26470 -14.09804 -13.81591 -13.32200 -13.02941 -12.92136 -12.76655 -12.60257 -12.50829 -12.28666 -12.17529 -11.96678 -11.86757 -11.19912 -10.93560 -10.85022 -10.80439 -10.49903 -10.39693 -10.33856 -10.03796 -9.80585 -9.17961 -6.59450 -1.94732 1.24210 1.44303 1.87503 2.18260 2.70678 2.91424 2.94685 3.15473 3.20556 3.36827 3.51352 3.65570 3.68711 3.78615 3.79740 3.95438 4.05913 4.08829 4.15725 4.20187 4.28559 4.35249 4.45072 4.55971 4.57661 4.61480 4.62505 4.70946 4.74240 4.81624 4.83716 4.97253 5.02135 5.06500 5.06896 5.31133 5.37962 5.42622 5.99142 6.37940 6.54591 6.84146 6.96990 7.21456 7.91362 8.22787 Molecular weight = 314.18amu Principal moments of inertia in cm(-1) A = 0.019190 B = 0.004096 C = 0.003978 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1458.707930 B = 6833.906006 C = 7036.961319 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.720 6.720 2 C 0.456 3.544 3 O -0.749 6.749 4 C 0.063 3.937 5 N -0.574 5.574 6 C 0.094 3.906 7 C -0.114 4.114 8 C -0.113 4.113 9 C -0.111 4.111 10 C 0.524 3.476 11 O -0.567 6.567 12 N -0.609 5.609 13 C 0.076 3.924 14 C -0.108 4.108 15 C -0.174 4.174 16 C 0.366 3.634 17 O -0.715 6.715 18 O -0.795 6.795 19 C -0.209 4.209 20 C 0.154 3.846 21 C 0.513 3.487 22 O -0.605 6.605 23 H 0.077 0.923 24 H 0.113 0.887 25 H 0.099 0.901 26 H 0.032 0.968 27 H 0.113 0.887 28 H 0.125 0.875 29 H 0.141 0.859 30 H 0.038 0.962 31 H 0.178 0.822 32 H 0.114 0.886 33 H 0.114 0.886 34 H 0.113 0.887 35 H 0.157 0.843 36 H 0.136 0.864 37 H 0.097 0.903 38 H 0.186 0.814 39 H 0.332 0.668 40 H 0.304 0.696 41 H 0.076 0.924 42 H 0.119 0.881 43 H 0.157 0.843 44 H 0.093 0.907 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.281 -32.289 4.489 32.625 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 -0.637 6.637 2 C 0.295 3.705 3 O -0.669 6.669 4 C -0.063 4.063 5 N -0.304 5.304 6 C -0.027 4.027 7 C -0.151 4.151 8 C -0.150 4.150 9 C -0.134 4.134 10 C 0.312 3.688 11 O -0.443 6.443 12 N -0.342 5.342 13 C -0.044 4.044 14 C -0.145 4.145 15 C -0.210 4.210 16 C 0.344 3.656 17 O -0.547 6.547 18 O -0.622 6.622 19 C -0.247 4.247 20 C 0.030 3.970 21 C 0.301 3.699 22 O -0.487 6.487 23 H 0.096 0.904 24 H 0.131 0.869 25 H 0.117 0.883 26 H 0.050 0.950 27 H 0.131 0.869 28 H 0.143 0.857 29 H 0.159 0.841 30 H 0.057 0.943 31 H 0.195 0.805 32 H 0.132 0.868 33 H 0.132 0.868 34 H 0.131 0.869 35 H 0.174 0.826 36 H 0.154 0.846 37 H 0.115 0.885 38 H 0.203 0.797 39 H 0.166 0.834 40 H 0.135 0.865 41 H 0.095 0.905 42 H 0.137 0.863 43 H 0.175 0.825 44 H 0.112 0.888 Dipole moment (debyes) X Y Z Total from point charges 1.221 -31.096 5.824 31.660 hybrid contribution -1.055 1.769 -0.818 2.217 sum 0.166 -29.327 5.005 29.751 Atomic orbital electron populations 1.90593 1.19761 1.91421 1.61931 1.19713 0.86749 0.88869 0.75176 1.90578 1.74546 1.37321 1.64452 1.22153 0.92923 0.87764 1.03487 1.46937 1.44091 1.32084 1.07284 1.21824 1.00443 0.97071 0.83396 1.21930 0.99186 0.93304 1.00652 1.21801 0.98160 1.04694 0.90394 1.21568 0.95626 0.98407 0.97815 1.20533 0.81444 0.84539 0.82267 1.90872 1.58577 1.24560 1.70337 1.47967 1.48276 1.08739 1.29216 1.22889 0.98547 0.76859 1.06058 1.21915 0.87373 0.99476 1.05719 1.22669 0.95935 1.03764 0.98677 1.31542 0.34544 0.99221 1.00297 1.93302 1.24924 1.99985 1.36500 1.94137 1.32588 1.99923 1.35589 1.22628 0.99366 0.96207 1.06541 1.21410 0.80006 1.06218 0.89345 1.20275 0.81463 0.85543 0.82587 1.90656 1.58836 1.61554 1.37674 0.90433 0.86948 0.88255 0.94989 0.86896 0.85674 0.84058 0.94339 0.80458 0.86781 0.86780 0.86890 0.82550 0.84605 0.88452 0.79687 0.83416 0.86509 0.90502 0.86260 0.82501 0.88845 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 -56.01 17.32 19.03 0.33 -55.68 16 2 C 0.46 32.51 8.11 71.24 0.58 33.09 16 3 O -0.75 -58.64 18.00 19.05 0.34 -58.30 16 4 C 0.06 3.28 5.76 85.63 0.49 3.78 16 5 N -0.57 -24.44 2.30 -831.01 -1.91 -26.35 16 6 C 0.09 2.84 6.39 86.49 0.55 3.39 16 7 C -0.11 -1.67 6.02 30.68 0.18 -1.48 16 8 C -0.11 -1.96 5.21 30.73 0.16 -1.80 16 9 C -0.11 -2.62 1.90 -12.43 -0.02 -2.64 16 10 C 0.52 14.22 6.20 87.66 0.54 14.77 16 11 O -0.57 -24.88 15.68 7.90 0.12 -24.76 16 12 N -0.61 -7.09 2.24 -818.28 -1.83 -8.92 16 13 C 0.08 -0.15 5.62 86.49 0.49 0.34 16 14 C -0.11 0.82 5.71 30.23 0.17 0.99 16 15 C -0.17 -0.39 3.85 29.76 0.11 -0.27 16 16 C 0.37 3.71 4.82 28.61 0.14 3.85 16 17 O -0.71 -26.53 17.78 -127.47 -2.27 -28.79 16 18 O -0.79 -30.52 17.50 -127.47 -2.23 -32.75 16 19 C -0.21 -3.00 5.73 29.37 0.17 -2.83 16 20 C 0.15 1.59 5.34 87.36 0.47 2.06 16 21 C 0.51 21.37 6.63 87.71 0.58 21.95 16 22 O -0.61 -32.14 15.36 7.94 0.12 -32.02 16 23 H 0.08 4.15 7.21 -2.39 -0.02 4.13 16 24 H 0.11 4.90 7.86 -2.39 -0.02 4.88 16 25 H 0.10 2.39 7.92 -2.39 -0.02 2.37 16 26 H 0.03 1.20 8.14 -2.39 -0.02 1.18 16 27 H 0.11 0.87 8.12 -2.39 -0.02 0.85 16 28 H 0.13 1.05 8.14 -2.39 -0.02 1.03 16 29 H 0.14 0.66 7.48 -2.38 -0.02 0.65 16 30 H 0.04 1.06 8.09 -2.39 -0.02 1.04 16 31 H 0.18 1.93 6.25 -2.39 -0.01 1.92 16 32 H 0.11 -0.67 8.14 -2.39 -0.02 -0.69 16 33 H 0.11 -0.51 5.05 -2.39 -0.01 -0.53 16 34 H 0.11 -1.36 7.32 -2.39 -0.02 -1.38 16 35 H 0.16 -2.09 8.14 -2.39 -0.02 -2.11 16 36 H 0.14 0.36 7.77 -2.39 -0.02 0.34 16 37 H 0.10 0.50 7.36 -2.39 -0.02 0.48 16 38 H 0.19 0.07 7.35 -2.39 -0.02 0.05 16 39 H 0.33 12.37 9.20 -74.06 -0.68 11.69 16 40 H 0.30 8.92 7.46 -74.06 -0.55 8.36 16 41 H 0.08 1.77 8.14 -2.39 -0.02 1.75 16 42 H 0.12 1.92 8.14 -2.39 -0.02 1.90 16 43 H 0.16 -0.28 8.06 -2.39 -0.02 -0.30 16 44 H 0.09 1.73 7.38 -2.39 -0.02 1.71 16 Total: -1.00 -148.73 352.21 -4.31 -153.04 By element: Atomic # 1 Polarization: 40.95 SS G_CDS: -1.60 Total: 39.35 kcal Atomic # 6 Polarization: 70.57 SS G_CDS: 4.62 Total: 75.18 kcal Atomic # 7 Polarization: -31.52 SS G_CDS: -3.75 Total: -35.27 kcal Atomic # 8 Polarization: -228.72 SS G_CDS: -3.58 Total: -232.30 kcal Total: -148.73 -4.31 -153.04 kcal The number of atoms in the molecule is 44 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. REAL300009850733.mol2 45 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 -13.595 kcal (2) G-P(sol) polarization free energy of solvation -148.731 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -162.326 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.309 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -153.040 kcal (6) G-S(sol) free energy of system = (1) + (5) -166.635 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.04 seconds