Wall clock time and date at job start Mon Jan 13 2020 22:15:51 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 1.21921 * 1 3 3 O 1.21919 * 120.00296 * 2 1 4 4 C 1.50698 * 119.99827 * 180.02562 * 2 1 3 5 5 O 1.42897 * 109.47342 * 0.02562 * 4 2 1 6 6 C 1.42901 * 114.00565 * 180.02562 * 5 4 2 7 7 C 1.50694 * 109.47296 * 179.97438 * 6 5 4 8 8 C 1.36094 * 126.52925 * 89.71414 * 7 6 5 9 9 C 1.47426 * 126.44429 * 0.23688 * 8 7 6 10 10 O 1.21615 * 119.99703 * 6.38453 * 9 8 7 11 11 N 1.34772 * 119.99656 * 186.38507 * 9 8 7 12 12 C 1.46918 * 120.63269 * 6.85677 * 11 9 8 13 13 C 1.53627 * 108.54614 * 126.37141 * 12 11 9 14 14 C 1.53037 * 109.24149 * 54.85216 * 13 12 11 15 15 C 1.53000 * 109.45134 * 178.49944 * 14 13 12 16 Xx 1.57002 * 109.47069 * 295.06744 * 15 14 13 17 16 O 1.41998 * 119.99878 * 359.97438 * 16 15 14 18 17 O 1.42003 * 120.00000 * 179.97438 * 16 15 14 19 18 C 1.53044 * 109.54056 * 298.51527 * 14 13 12 20 19 C 1.46928 * 120.62846 * 187.13634 * 11 9 8 21 20 N 1.36060 * 107.10307 * 180.25772 * 8 7 6 22 21 C 1.29927 * 108.48111 * 359.97438 * 21 8 7 23 22 O 1.34057 * 109.24213 * 359.97438 * 22 21 8 24 23 H 1.08993 * 109.47162 * 240.00145 * 4 2 1 25 24 H 1.09004 * 109.46856 * 120.00029 * 4 2 1 26 25 H 1.09003 * 109.46669 * 59.99475 * 6 5 4 27 26 H 1.08999 * 109.46547 * 299.99680 * 6 5 4 28 27 H 1.09000 * 109.58989 * 246.20196 * 12 11 9 29 28 H 1.08998 * 109.58835 * 6.62524 * 12 11 9 30 29 H 1.09005 * 109.63335 * 294.86698 * 13 12 11 31 30 H 1.08994 * 109.43625 * 174.72659 * 13 12 11 32 31 H 1.09005 * 109.45674 * 58.53500 * 14 13 12 33 32 H 1.09009 * 109.46675 * 55.06133 * 15 14 13 34 33 H 1.08996 * 109.47393 * 175.05963 * 15 14 13 35 34 H 0.96699 * 113.99359 * 180.02562 * 17 16 15 36 35 H 0.96695 * 113.99815 * 179.97438 * 18 16 15 37 36 H 1.08998 * 109.49715 * 301.41429 * 19 14 13 38 37 H 1.08999 * 109.49842 * 181.31279 * 19 14 13 39 38 H 1.09003 * 109.58466 * 353.37386 * 20 11 9 40 39 H 1.09005 * 109.58746 * 113.64964 * 20 11 9 41 40 H 1.08001 * 125.37872 * 179.97438 * 22 21 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 8 1.0441 -2.3912 -0.0017 6 6 1.6585 -3.6814 -0.0017 7 6 0.5918 -4.7458 -0.0023 8 6 0.0149 -5.3140 -1.0961 9 6 0.3194 -5.0073 -2.5056 10 8 1.2387 -4.2600 -2.7804 11 7 -0.4210 -5.5551 -3.4895 12 6 -1.6238 -6.3375 -3.1741 13 6 -2.8054 -5.7580 -3.9667 14 6 -2.4482 -5.7273 -5.4544 15 6 -3.6359 -5.1857 -6.2525 16 8 -4.7118 -7.3698 -5.3678 17 8 -6.0683 -5.8942 -6.7932 18 6 -1.2333 -4.8219 -5.6706 19 6 -0.0372 -5.3862 -4.8977 20 7 -0.8961 -6.2179 -0.6441 21 6 -0.8787 -6.2055 0.6550 22 8 0.0267 -5.3112 1.0763 23 1 2.5993 -1.3633 0.8893 24 1 2.5993 -1.3624 -0.8906 25 1 2.2781 -3.7887 0.8887 26 1 2.2792 -3.7881 -0.8913 27 1 -1.4669 -7.3787 -3.4561 28 1 -1.8318 -6.2734 -2.1061 29 1 -3.0161 -4.7455 -3.6222 30 1 -3.6848 -6.3842 -3.8165 31 1 -2.2136 -6.7367 -5.7924 32 1 -3.9269 -4.2129 -5.8558 33 1 -3.3526 -5.0810 -7.2998 34 1 -5.5074 -7.9193 -5.3542 35 1 -6.7523 -6.5651 -6.6624 36 1 -1.4588 -3.8183 -5.3100 37 1 -0.9938 -4.7820 -6.7332 38 1 0.8022 -4.6942 -4.9672 39 1 0.2492 -6.3510 -5.3166 40 1 -1.4962 -6.8189 1.2945 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300009850767.mol2 41 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 22:15:51 Heat of formation + Delta-G solvation = -134.610682 kcal Electronic energy + Delta-G solvation = -28984.223868 eV Core-core repulsion = 24420.252652 eV Total energy + Delta-G solvation = -4563.971216 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.144 amu Computer time = 0.35 seconds Orbital eigenvalues (eV) -44.61659 -41.27382 -40.01155 -39.02465 -38.38427 -36.24624 -35.05901 -35.01547 -32.83565 -32.73840 -32.24281 -32.06203 -29.65351 -28.84515 -27.09109 -25.39263 -24.66164 -23.79573 -22.95048 -21.73477 -20.72135 -20.49069 -18.84504 -18.29834 -17.85031 -17.32883 -17.29272 -17.19890 -16.63070 -16.36342 -16.06698 -15.82428 -15.66610 -15.44558 -15.35201 -15.26702 -15.11320 -14.81245 -14.63978 -14.46200 -14.42999 -13.85497 -13.34357 -13.19371 -12.95849 -12.77388 -12.49036 -12.33714 -12.13591 -12.00324 -11.57544 -10.94905 -10.86223 -10.75516 -10.66574 -10.54091 -10.41890 -10.35091 -9.89606 -9.79334 -9.70254 -6.28524 -1.97867 -0.22427 0.91267 1.35598 1.80927 2.03200 2.70870 2.82789 2.84803 2.89149 3.24869 3.34067 3.48807 3.49928 3.57730 3.82596 3.91641 3.94428 4.04156 4.13481 4.19263 4.24354 4.26325 4.36047 4.37213 4.50276 4.57159 4.62230 4.65340 4.76169 4.80745 4.86095 5.01887 5.16814 5.30550 5.62839 6.00715 6.04921 6.32882 6.65803 6.85338 6.90780 7.79222 8.17828 Molecular weight = 314.14amu Principal moments of inertia in cm(-1) A = 0.013457 B = 0.003808 C = 0.003414 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2080.168682 B = 7350.558983 C = 8199.531530 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 -0.384 6.384 6 C 0.126 3.874 7 C 0.027 3.973 8 C -0.064 4.064 9 C 0.594 3.406 10 O -0.558 6.558 11 N -0.596 5.596 12 C 0.084 3.916 13 C -0.137 4.137 14 C -0.139 4.139 15 C 0.404 3.596 16 O -0.724 6.724 17 O -0.815 6.815 18 C -0.105 4.105 19 C 0.108 3.892 20 N -0.479 5.479 21 C 0.210 3.790 22 O -0.195 6.195 23 H 0.081 0.919 24 H 0.073 0.927 25 H 0.092 0.908 26 H 0.102 0.898 27 H 0.077 0.923 28 H 0.130 0.870 29 H 0.063 0.937 30 H 0.095 0.905 31 H 0.130 0.870 32 H 0.167 0.833 33 H 0.196 0.804 34 H 0.327 0.673 35 H 0.320 0.680 36 H 0.084 0.916 37 H 0.145 0.855 38 H 0.094 0.906 39 H 0.102 0.898 40 H 0.314 0.686 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.356 -22.829 -10.028 24.971 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 -0.053 4.053 5 O -0.303 6.303 6 C 0.050 3.950 7 C -0.030 4.030 8 C -0.183 4.183 9 C 0.382 3.618 10 O -0.437 6.437 11 N -0.328 5.328 12 C -0.038 4.038 13 C -0.175 4.175 14 C -0.157 4.157 15 C 0.365 3.635 16 O -0.556 6.556 17 O -0.646 6.646 18 C -0.143 4.143 19 C -0.013 4.013 20 N -0.208 5.208 21 C -0.016 4.016 22 O -0.081 6.081 23 H 0.099 0.901 24 H 0.091 0.909 25 H 0.110 0.890 26 H 0.120 0.880 27 H 0.095 0.905 28 H 0.147 0.853 29 H 0.081 0.919 30 H 0.114 0.886 31 H 0.148 0.852 32 H 0.185 0.815 33 H 0.213 0.787 34 H 0.162 0.838 35 H 0.153 0.847 36 H 0.102 0.898 37 H 0.163 0.837 38 H 0.112 0.888 39 H 0.120 0.880 40 H 0.328 0.672 Dipole moment (debyes) X Y Z Total from point charges -0.444 -21.441 -10.661 23.950 hybrid contribution -0.839 -0.873 0.929 1.526 sum -1.283 -22.315 -9.732 24.378 Atomic orbital electron populations 1.90587 1.19912 1.91311 1.61684 1.18954 0.86476 0.87664 0.75524 1.90626 1.74458 1.35487 1.64333 1.23266 0.92869 0.87390 1.01824 1.88057 1.33629 1.13005 1.95652 1.21037 0.89965 0.79688 1.04350 1.23207 0.98375 0.97136 0.84259 1.21492 1.00256 1.01246 0.95334 1.16990 0.81992 0.79381 0.83434 1.90797 1.32687 1.36921 1.83283 1.47999 1.26751 1.51762 1.06275 1.22719 0.81892 0.94246 1.04967 1.22240 0.99314 1.02568 0.93362 1.22502 0.91401 1.04836 0.96915 1.32781 0.54233 0.69425 1.07023 1.93353 1.33631 1.51836 1.76788 1.93390 1.42479 1.46704 1.82038 1.22060 0.89262 0.98001 1.04953 1.21873 0.97513 1.03624 0.78326 1.70543 1.19079 1.20334 1.10885 1.29572 0.89967 0.90669 0.91436 1.84411 1.43798 1.44252 1.35643 0.90096 0.90940 0.89034 0.88034 0.90460 0.85330 0.91861 0.88642 0.85237 0.81505 0.78689 0.83822 0.84698 0.89776 0.83744 0.88777 0.87996 0.67192 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 20. 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 -54.77 17.40 25.17 0.44 -54.33 16 2 C 0.48 32.91 8.13 71.24 0.58 33.49 16 3 O -0.73 -54.09 18.00 19.06 0.34 -53.75 16 4 C 0.02 1.29 6.50 71.24 0.46 1.75 16 5 O -0.38 -19.16 9.86 -130.00 -1.28 -20.44 16 6 C 0.13 4.55 6.00 71.23 0.43 4.98 16 7 C 0.03 0.89 7.07 25.18 0.18 1.07 16 8 C -0.06 -1.97 6.68 40.41 0.27 -1.70 16 9 C 0.59 18.29 7.67 86.66 0.66 18.96 16 10 O -0.56 -20.53 14.21 -4.08 -0.06 -20.59 16 11 N -0.60 -12.75 2.97 -821.94 -2.44 -15.19 16 12 C 0.08 1.57 6.14 86.51 0.53 2.10 16 13 C -0.14 -2.15 5.23 30.82 0.16 -1.99 16 14 C -0.14 -0.99 1.86 -10.77 -0.02 -1.01 16 15 C 0.40 2.15 9.01 71.98 0.65 2.80 16 16 O -0.72 -19.82 14.55 -127.47 -1.85 -21.67 16 17 O -0.81 -27.26 17.78 -127.47 -2.27 -29.52 16 18 C -0.11 -0.50 5.36 30.67 0.16 -0.33 16 19 C 0.11 1.40 6.44 86.36 0.56 1.95 16 20 N -0.48 -11.34 7.81 -305.15 -2.38 -13.73 16 21 C 0.21 3.80 13.19 130.52 1.72 5.52 16 22 O -0.19 -5.16 10.73 0.34 0.00 -5.15 16 23 H 0.08 3.67 8.14 -2.39 -0.02 3.65 16 24 H 0.07 3.46 8.14 -2.39 -0.02 3.44 16 25 H 0.09 2.73 8.14 -2.39 -0.02 2.71 16 26 H 0.10 3.60 6.38 -2.39 -0.02 3.58 16 27 H 0.08 1.31 8.14 -2.39 -0.02 1.29 16 28 H 0.13 2.90 4.08 -21.50 -0.09 2.81 16 29 H 0.06 1.10 8.14 -2.38 -0.02 1.08 16 30 H 0.10 1.96 5.86 -2.39 -0.01 1.94 16 31 H 0.13 0.95 8.03 -2.38 -0.02 0.93 16 32 H 0.17 0.12 8.14 -2.38 -0.02 0.10 16 33 H 0.20 -1.04 8.14 -2.39 -0.02 -1.06 16 34 H 0.33 8.68 8.90 -74.06 -0.66 8.02 16 35 H 0.32 10.03 8.90 -74.06 -0.66 9.37 16 36 H 0.08 0.60 8.14 -2.39 -0.02 0.58 16 37 H 0.14 -0.63 8.14 -2.39 -0.02 -0.65 16 38 H 0.09 1.60 7.00 -2.39 -0.02 1.58 16 39 H 0.10 0.84 8.14 -2.38 -0.02 0.82 16 40 H 0.31 1.26 8.06 -2.91 -0.02 1.24 16 Total: -1.00 -120.50 341.20 -4.84 -125.34 By element: Atomic # 1 Polarization: 43.12 SS G_CDS: -1.69 Total: 41.43 kcal Atomic # 6 Polarization: 61.25 SS G_CDS: 6.35 Total: 67.59 kcal Atomic # 7 Polarization: -24.09 SS G_CDS: -4.82 Total: -28.91 kcal Atomic # 8 Polarization: -200.78 SS G_CDS: -4.68 Total: -205.45 kcal Total: -120.50 -4.84 -125.34 kcal The number of atoms in the molecule is 40 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. REAL300009850767.mol2 41 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 -9.270 kcal (2) G-P(sol) polarization free energy of solvation -120.499 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -129.769 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.842 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -125.340 kcal (6) G-S(sol) free energy of system = (1) + (5) -134.611 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.35 seconds