Wall clock time and date at job start Mon Jan 13 2020 22:44:34 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 1.21926 * 1 3 3 O 1.21925 * 120.00207 * 2 1 4 4 C 1.50703 * 119.99558 * 179.97438 * 2 1 3 5 5 O 1.42897 * 109.47060 * 359.97438 * 4 2 1 6 6 C 1.42903 * 113.99890 * 180.02562 * 5 4 2 7 7 C 1.50697 * 109.47613 * 180.02562 * 6 5 4 8 8 C 1.36092 * 126.52385 * 89.99534 * 7 6 5 9 9 C 1.47422 * 126.45113 * 0.02562 * 8 7 6 10 10 O 1.21614 * 119.99814 * 359.97438 * 9 8 7 11 11 N 1.34773 * 119.99796 * 180.02562 * 9 8 7 12 12 C 1.47533 * 125.66096 * 359.96891 * 11 9 8 13 13 C 1.55140 * 104.99489 * 203.95075 * 12 11 9 14 14 C 1.53949 * 101.42579 * 324.25884 * 13 12 11 15 15 C 1.52502 * 115.78268 * 264.92010 * 14 13 12 16 16 C 1.54016 * 86.68039 * 217.22358 * 15 14 13 17 17 C 1.53000 * 113.57174 * 139.07973 * 16 15 14 18 Xx 1.57000 * 109.46844 * 176.41083 * 17 16 15 19 18 O 1.42010 * 119.99867 * 269.99995 * 18 17 16 20 19 O 1.41997 * 120.00475 * 90.00188 * 18 17 16 21 20 C 1.52656 * 115.85673 * 163.34396 * 14 13 12 22 21 C 1.47346 * 125.65710 * 180.02562 * 11 9 8 23 22 N 1.36070 * 107.10104 * 180.28034 * 8 7 6 24 23 C 1.29936 * 108.47608 * 359.60255 * 23 8 7 25 24 O 1.34057 * 109.24328 * 0.40289 * 24 23 8 26 25 H 1.09002 * 109.46636 * 239.99984 * 4 2 1 27 26 H 1.08997 * 109.46741 * 120.00499 * 4 2 1 28 27 H 1.08994 * 109.47154 * 59.99860 * 6 5 4 29 28 H 1.09007 * 109.46851 * 300.00147 * 6 5 4 30 29 H 1.08999 * 110.33834 * 322.83144 * 12 11 9 31 30 H 1.09003 * 110.33104 * 85.07460 * 12 11 9 32 31 H 1.08998 * 111.03138 * 206.22118 * 13 12 11 33 32 H 1.09005 * 111.03076 * 82.29584 * 13 12 11 34 33 H 1.09002 * 113.67730 * 102.78272 * 15 14 13 35 34 H 1.09002 * 113.76982 * 331.68644 * 15 14 13 36 35 H 1.08998 * 113.57483 * 269.78456 * 16 15 14 37 36 H 1.09002 * 109.47398 * 296.41083 * 17 16 15 38 37 H 1.09001 * 109.47194 * 56.41263 * 17 16 15 39 38 H 0.96698 * 113.99746 * 179.97438 * 19 18 17 40 39 H 0.96694 * 114.00576 * 179.97438 * 20 18 17 41 40 H 1.09005 * 113.67894 * 28.28861 * 21 14 13 42 41 H 1.09006 * 113.72631 * 257.13346 * 21 14 13 43 42 H 1.08996 * 109.97893 * 58.65740 * 22 11 9 44 43 H 1.09004 * 109.96946 * 297.38072 * 22 11 9 45 44 H 1.08002 * 125.38125 * 180.12117 * 24 23 8 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3052 0.0006 5 8 1.0440 -2.3912 0.0017 6 6 1.6585 -3.6814 0.0029 7 6 0.5918 -4.7459 0.0033 8 6 0.0189 -5.3189 -1.0901 9 6 0.3252 -5.0153 -2.4998 10 8 1.1641 -4.1784 -2.7732 11 7 -0.3253 -5.6646 -3.4856 12 6 -1.3614 -6.6978 -3.2973 13 6 -1.3371 -7.5336 -4.6041 14 6 -1.0376 -6.4486 -5.6545 15 6 -2.2528 -5.8516 -6.3564 16 6 -1.3868 -5.8138 -7.6295 17 6 -2.1414 -6.2259 -8.8951 18 8 -1.1632 -4.8352 -10.8497 19 8 -0.3850 -7.1503 -10.5599 20 6 -0.5527 -6.9517 -7.0117 21 6 -0.1186 -5.4612 -4.9302 22 7 -0.8941 -6.2205 -0.6372 23 6 -0.8759 -6.2079 0.6619 24 8 0.0253 -5.3089 1.0824 25 1 2.5993 -1.3625 0.8906 26 1 2.5993 -1.3633 -0.8893 27 1 2.2786 -3.7876 0.8929 28 1 2.2786 -3.7893 -0.8871 29 1 -1.1182 -7.3267 -2.4409 30 1 -2.3386 -6.2340 -3.1624 31 1 -2.3049 -7.9999 -4.7883 32 1 -0.5437 -8.2805 -4.5760 33 1 -2.5308 -4.8646 -5.9867 34 1 -3.1004 -6.5336 -6.4235 35 1 -0.8321 -4.8836 -7.7519 36 1 -2.4554 -7.2661 -8.8086 37 1 -3.0185 -5.5906 -9.0183 38 1 -0.5542 -4.8319 -11.6008 39 1 0.1594 -6.9570 -11.3353 40 1 -0.9159 -7.9479 -7.2646 41 1 0.5209 -6.8394 -7.1630 42 1 0.9210 -5.6610 -5.1895 43 1 -0.3811 -4.4392 -5.2036 44 1 -1.4928 -6.8212 1.3020 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300009850850.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 22:44:34 Heat of formation + Delta-G solvation = -115.853180 kcal Electronic energy + Delta-G solvation = -31869.270254 eV Core-core repulsion = 27022.348666 eV Total energy + Delta-G solvation = -4846.921589 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 340.159 amu Computer time = 1.46 seconds Orbital eigenvalues (eV) -44.57188 -41.98569 -40.26764 -40.00813 -38.46469 -37.26434 -35.95790 -35.05215 -32.84146 -32.74449 -32.27049 -32.21482 -30.36490 -29.23246 -28.10450 -27.06173 -26.74666 -25.14929 -23.95010 -22.98756 -21.77091 -20.99950 -20.58335 -19.72751 -18.74250 -18.33033 -17.73799 -17.43473 -17.30294 -17.22501 -16.94097 -16.65896 -16.25910 -15.86105 -15.52159 -15.50218 -15.46906 -15.32995 -15.29290 -15.15015 -14.70815 -14.54366 -14.28269 -13.91254 -13.64646 -13.47559 -13.25167 -13.13199 -12.97721 -12.78892 -12.51641 -12.19727 -12.04424 -11.83813 -11.45650 -11.40799 -11.22560 -10.97811 -10.85851 -10.74069 -10.57340 -10.45128 -10.36384 -9.94063 -9.81555 -9.70836 -6.35904 -1.88634 -0.23509 0.96415 1.33541 1.78001 2.03860 2.73791 2.80668 2.81256 2.91608 3.04128 3.08024 3.28949 3.36729 3.47934 3.50421 3.62915 3.72029 3.86844 3.92099 4.02881 4.17244 4.19465 4.30548 4.32656 4.35038 4.35769 4.47634 4.57250 4.61953 4.62898 4.66310 4.74263 4.85123 4.89850 4.98009 5.00623 5.13147 5.19677 5.26619 5.37884 5.98074 6.17270 6.34771 6.57918 6.76228 6.88385 7.75303 8.14359 Molecular weight = 340.16amu Principal moments of inertia in cm(-1) A = 0.011541 B = 0.002799 C = 0.002378 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2425.527263 B =10000.636178 C =11769.792132 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 0.475 3.525 3 O -0.729 6.729 4 C 0.025 3.975 5 O -0.383 6.383 6 C 0.127 3.873 7 C 0.024 3.976 8 C -0.058 4.058 9 C 0.600 3.400 10 O -0.568 6.568 11 N -0.603 5.603 12 C 0.094 3.906 13 C -0.102 4.102 14 C -0.090 4.090 15 C -0.065 4.065 16 C -0.186 4.186 17 C 0.408 3.592 18 O -0.799 6.799 19 O -0.757 6.757 20 C -0.108 4.108 21 C 0.120 3.880 22 N -0.475 5.475 23 C 0.210 3.790 24 O -0.195 6.195 25 H 0.083 0.917 26 H 0.068 0.932 27 H 0.094 0.906 28 H 0.095 0.905 29 H 0.096 0.904 30 H 0.075 0.925 31 H 0.133 0.867 32 H 0.084 0.916 33 H 0.095 0.905 34 H 0.159 0.841 35 H 0.115 0.885 36 H 0.193 0.807 37 H 0.178 0.822 38 H 0.322 0.678 39 H 0.327 0.673 40 H 0.135 0.865 41 H 0.063 0.937 42 H 0.062 0.938 43 H 0.059 0.941 44 H 0.317 0.683 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.898 -32.312 -7.459 35.232 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 0.314 3.686 3 O -0.649 6.649 4 C -0.054 4.054 5 O -0.303 6.303 6 C 0.050 3.950 7 C -0.033 4.033 8 C -0.177 4.177 9 C 0.388 3.612 10 O -0.448 6.448 11 N -0.335 5.335 12 C -0.027 4.027 13 C -0.139 4.139 14 C -0.091 4.091 15 C -0.101 4.101 16 C -0.204 4.204 17 C 0.370 3.630 18 O -0.631 6.631 19 O -0.589 6.589 20 C -0.146 4.146 21 C -0.002 4.002 22 N -0.203 5.203 23 C -0.018 4.018 24 O -0.082 6.082 25 H 0.101 0.899 26 H 0.086 0.914 27 H 0.111 0.889 28 H 0.112 0.888 29 H 0.115 0.885 30 H 0.093 0.907 31 H 0.151 0.849 32 H 0.103 0.897 33 H 0.114 0.886 34 H 0.177 0.823 35 H 0.133 0.867 36 H 0.211 0.789 37 H 0.196 0.804 38 H 0.155 0.845 39 H 0.161 0.839 40 H 0.153 0.847 41 H 0.082 0.918 42 H 0.081 0.919 43 H 0.077 0.923 44 H 0.332 0.668 Dipole moment (debyes) X Y Z Total from point charges -13.173 -32.000 -6.651 35.238 hybrid contribution 2.506 1.310 -0.931 2.977 sum -10.667 -30.689 -7.582 33.363 Atomic orbital electron populations 1.90582 1.19885 1.91307 1.61688 1.18948 0.86487 0.87648 0.75521 1.90623 1.74453 1.35444 1.64330 1.23263 0.92896 0.87493 1.01713 1.88056 1.33594 1.13023 1.95618 1.20984 0.90129 0.79840 1.04020 1.23122 0.98543 0.97236 0.84425 1.21273 1.00418 1.01499 0.94520 1.16671 0.80822 0.80456 0.83263 1.90837 1.35603 1.34793 1.83576 1.48324 1.39631 1.39998 1.05559 1.22867 0.90166 0.88866 1.00827 1.22738 1.05550 0.95495 0.90166 1.21792 0.96259 0.96061 0.94955 1.23191 0.96789 1.05255 0.84874 1.24206 1.02409 1.03626 0.90175 1.32973 0.72518 1.08706 0.48836 1.93375 1.64982 1.53338 1.51367 1.93346 1.68250 1.47364 1.49922 1.23133 1.01043 0.98902 0.91482 1.21748 1.00105 0.99491 0.78876 1.70802 1.18748 1.19709 1.11081 1.29568 0.90127 0.90733 0.91331 1.84403 1.44086 1.44235 1.35463 0.89866 0.91353 0.88852 0.88767 0.88536 0.90657 0.84854 0.89706 0.88616 0.82305 0.86709 0.78940 0.80440 0.84469 0.83924 0.84722 0.91797 0.91919 0.92300 0.66846 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -56.27 17.40 25.16 0.44 -55.83 16 2 C 0.48 34.01 8.13 71.24 0.58 34.59 16 3 O -0.73 -55.59 18.00 19.04 0.34 -55.24 16 4 C 0.02 1.34 6.50 71.24 0.46 1.81 16 5 O -0.38 -20.09 9.86 -130.00 -1.28 -21.38 16 6 C 0.13 4.86 5.93 71.23 0.42 5.28 16 7 C 0.02 0.81 7.07 25.19 0.18 0.99 16 8 C -0.06 -1.83 6.81 40.41 0.28 -1.56 16 9 C 0.60 20.48 7.85 86.66 0.68 21.16 16 10 O -0.57 -24.38 15.13 -4.07 -0.06 -24.45 16 11 N -0.60 -14.23 3.34 -816.47 -2.73 -16.96 16 12 C 0.09 1.25 6.15 86.92 0.53 1.79 16 13 C -0.10 -0.38 6.44 31.65 0.20 -0.17 16 14 C -0.09 -0.53 0.92 -52.12 -0.05 -0.58 16 15 C -0.06 0.08 6.89 30.77 0.21 0.29 16 16 C -0.19 -0.68 4.25 -10.12 -0.04 -0.72 16 17 C 0.41 0.61 8.98 71.98 0.65 1.25 16 18 O -0.80 -26.74 17.78 -127.47 -2.27 -29.01 16 19 O -0.76 -22.28 17.78 -127.47 -2.27 -24.54 16 20 C -0.11 -0.51 6.98 30.83 0.22 -0.30 16 21 C 0.12 2.24 6.23 86.25 0.54 2.78 16 22 N -0.47 -10.71 8.45 -305.13 -2.58 -13.28 16 23 C 0.21 3.56 13.19 130.52 1.72 5.28 16 24 O -0.20 -5.19 10.73 0.35 0.00 -5.19 16 25 H 0.08 3.93 8.14 -2.39 -0.02 3.91 16 26 H 0.07 3.49 8.14 -2.39 -0.02 3.47 16 27 H 0.09 2.93 8.14 -2.39 -0.02 2.91 16 28 H 0.09 3.63 6.48 -2.38 -0.02 3.62 16 29 H 0.10 1.43 6.17 -2.39 -0.01 1.42 16 30 H 0.08 0.95 8.14 -2.39 -0.02 0.93 16 31 H 0.13 -0.58 7.98 -2.39 -0.02 -0.60 16 32 H 0.08 0.39 8.14 -2.38 -0.02 0.37 16 33 H 0.10 0.20 8.04 -2.39 -0.02 0.18 16 34 H 0.16 -1.81 7.99 -2.39 -0.02 -1.83 16 35 H 0.11 1.25 8.14 -2.39 -0.02 1.23 16 36 H 0.19 -1.75 7.88 -2.39 -0.02 -1.76 16 37 H 0.18 -1.07 8.14 -2.39 -0.02 -1.09 16 38 H 0.32 10.24 8.90 -74.06 -0.66 9.58 16 39 H 0.33 9.32 8.90 -74.06 -0.66 8.66 16 40 H 0.13 -0.17 7.92 -2.38 -0.02 -0.18 16 41 H 0.06 0.72 8.01 -2.38 -0.02 0.70 16 42 H 0.06 1.36 7.99 -2.39 -0.02 1.34 16 43 H 0.06 1.29 7.89 -2.38 -0.02 1.27 16 44 H 0.32 0.64 8.06 -2.91 -0.02 0.62 16 Total: -1.00 -133.78 379.98 -5.48 -139.26 By element: Atomic # 1 Polarization: 36.40 SS G_CDS: -1.66 Total: 34.74 kcal Atomic # 6 Polarization: 65.30 SS G_CDS: 6.58 Total: 71.88 kcal Atomic # 7 Polarization: -24.94 SS G_CDS: -5.30 Total: -30.24 kcal Atomic # 8 Polarization: -210.54 SS G_CDS: -5.09 Total: -215.64 kcal Total: -133.78 -5.48 -139.26 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. REAL300009850850.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 23.402 kcal (2) G-P(sol) polarization free energy of solvation -133.777 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -110.375 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.479 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -139.255 kcal (6) G-S(sol) free energy of system = (1) + (5) -115.853 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.46 seconds