Wall clock time and date at job start Mon Jan 13 2020 22:01:55 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 1.21927 * 1 3 3 O 1.21918 * 120.00321 * 2 1 4 4 C 1.50700 * 119.99900 * 180.02562 * 2 1 3 5 5 O 1.42901 * 109.47418 * 0.02562 * 4 2 1 6 6 C 1.35906 * 117.00297 * 180.02562 * 5 4 2 7 7 C 1.38808 * 119.98526 * 359.97438 * 6 5 4 8 8 C 1.38285 * 120.24025 * 179.97438 * 7 6 5 9 9 C 1.37966 * 120.20469 * 0.02562 * 8 7 6 10 10 C 1.39603 * 119.97025 * 359.97438 * 9 8 7 11 11 C 1.47851 * 120.12174 * 180.02562 * 10 9 8 12 12 O 1.21559 * 120.00387 * 130.82921 * 11 10 9 13 13 N 1.34776 * 120.00039 * 310.83036 * 11 10 9 14 14 C 1.47603 * 118.64159 * 3.73820 * 13 11 10 15 15 C 1.53956 * 112.14183 * 222.13054 * 14 13 11 16 16 C 1.50878 * 110.09122 * 40.55816 * 15 14 13 17 17 C 1.52561 * 109.35935 * 268.11437 * 16 15 14 18 Xx 1.57001 * 108.51488 * 206.27703 * 17 16 15 19 18 O 1.42006 * 119.99873 * 149.99870 * 18 17 16 20 19 O 1.41996 * 120.00032 * 329.99813 * 18 17 16 21 20 C 1.47093 * 114.32913 * 85.01894 * 17 16 15 22 21 C 1.44583 * 118.64244 * 183.46469 * 13 11 10 23 22 C 1.38499 * 119.98340 * 179.72237 * 6 5 4 24 23 H 1.09003 * 109.47157 * 239.99807 * 4 2 1 25 24 H 1.09003 * 109.47245 * 119.99625 * 4 2 1 26 25 H 1.08003 * 119.87985 * 0.03055 * 7 6 5 27 26 H 1.07996 * 119.89803 * 179.97438 * 8 7 6 28 27 H 1.08001 * 120.01447 * 180.02562 * 9 8 7 29 28 H 1.08995 * 108.94543 * 342.81214 * 14 13 11 30 29 H 1.09000 * 108.95058 * 101.53148 * 14 13 11 31 30 H 1.09000 * 109.36829 * 160.75269 * 15 14 13 32 31 H 1.08995 * 109.36563 * 280.37112 * 15 14 13 33 32 H 1.08999 * 109.49371 * 28.08139 * 16 15 14 34 33 H 1.09007 * 109.48748 * 148.14912 * 16 15 14 35 34 H 1.09001 * 108.51290 * 323.92321 * 17 16 15 36 35 H 0.96704 * 113.99590 * 179.97438 * 19 18 17 37 36 H 0.96702 * 113.99819 * 180.02562 * 20 18 17 38 37 H 1.09003 * 109.32565 * 57.45706 * 21 17 16 39 38 H 1.09000 * 109.33195 * 177.11105 * 21 17 16 40 39 H 1.09006 * 109.44853 * 209.31675 * 22 13 11 41 40 H 1.08998 * 109.44946 * 329.23833 * 22 13 11 42 41 H 1.08004 * 120.10287 * 359.97438 * 23 6 5 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 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 8 1.0442 -2.3913 -0.0017 6 6 1.5636 -3.6472 -0.0018 7 6 2.9398 -3.8287 -0.0014 8 6 3.4740 -5.1042 -0.0009 9 6 2.6423 -6.2051 -0.0014 10 6 1.2570 -6.0325 -0.0018 11 6 0.3627 -7.2098 -0.0018 12 8 -0.5533 -7.2774 0.7945 13 7 0.5629 -8.2083 -0.8846 14 6 1.7327 -8.1354 -1.7818 15 6 1.3878 -8.5605 -3.2207 16 6 0.0396 -8.0098 -3.6148 17 6 -1.0412 -9.0351 -3.2863 18 8 -3.0818 -9.8949 -4.6308 19 8 -2.5371 -7.4989 -4.7399 20 6 -1.5265 -8.9807 -1.8988 21 6 -0.3736 -9.3095 -0.9097 22 6 0.7196 -4.7453 0.0030 23 1 2.5994 -1.3633 0.8894 24 1 2.5994 -1.3625 -0.8906 25 1 3.5957 -2.9707 -0.0005 26 1 4.5455 -5.2391 -0.0011 27 1 3.0629 -7.1998 -0.0007 28 1 2.1052 -7.1111 -1.7951 29 1 2.5145 -8.7910 -1.3982 30 1 2.1477 -8.1785 -3.9025 31 1 1.3653 -9.6486 -3.2806 32 1 -0.1527 -7.0894 -3.0634 33 1 0.0304 -7.8017 -4.6848 34 1 -0.6406 -10.0317 -3.4716 35 1 -3.8055 -9.6536 -5.2252 36 1 -3.3055 -7.4547 -5.3253 37 1 -1.9087 -7.9816 -1.6892 38 1 -2.3275 -9.7082 -1.7678 39 1 0.1388 -10.2144 -1.2364 40 1 -0.7796 -9.4635 0.0901 41 1 -0.3513 -4.6054 0.0072 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850725.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 22:01:55 Heat of formation + Delta-G solvation = -140.445429 kcal Electronic energy + Delta-G solvation = -27932.382332 eV Core-core repulsion = 23624.040065 eV Total energy + Delta-G solvation = -4308.342267 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.149 amu Computer time = 2.63 seconds Orbital eigenvalues (eV) -42.11605 -41.03483 -39.70123 -38.99113 -38.04693 -35.29845 -35.12810 -34.12855 -32.82262 -32.33685 -32.24627 -31.40229 -28.98102 -28.24267 -26.73852 -24.81995 -23.53720 -22.85888 -21.77836 -20.86399 -20.32695 -19.19969 -18.08413 -17.65892 -17.40922 -17.30871 -17.05112 -16.79417 -16.02679 -15.99176 -15.78746 -15.54929 -15.44188 -15.39522 -15.21868 -14.93388 -14.70772 -14.53560 -14.25794 -13.96680 -13.87155 -13.55861 -13.30265 -12.82730 -12.74258 -12.62512 -12.40150 -12.21972 -12.14856 -11.83139 -11.17176 -10.98315 -10.89513 -10.63530 -10.51719 -10.16809 -10.05508 -9.89447 -9.88909 -9.26505 -6.38576 -1.96782 -0.16975 0.34512 1.32854 1.69231 2.23762 2.63092 2.64636 2.73448 2.89273 3.09765 3.21647 3.38874 3.57061 3.69346 3.74949 3.88589 3.96631 3.99192 4.09417 4.16067 4.18577 4.21784 4.33063 4.34161 4.36648 4.44708 4.57110 4.68611 4.74053 4.81587 4.85713 4.96532 4.98856 5.13103 5.24641 5.34742 5.36351 5.65541 5.92516 6.38665 6.56034 6.73162 6.82437 7.69257 8.05645 Molecular weight = 309.15amu Principal moments of inertia in cm(-1) A = 0.015037 B = 0.003731 C = 0.003350 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1861.617083 B = 7502.746682 C = 8356.821614 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.719 6.719 2 C 0.474 3.526 3 O -0.721 6.721 4 C 0.022 3.978 5 O -0.327 6.327 6 C 0.095 3.905 7 C -0.195 4.195 8 C -0.064 4.064 9 C -0.110 4.110 10 C -0.100 4.100 11 C 0.565 3.435 12 O -0.562 6.562 13 N -0.603 5.603 14 C 0.073 3.927 15 C -0.109 4.109 16 C -0.171 4.171 17 C 0.400 3.600 18 O -0.778 6.778 19 O -0.783 6.783 20 C -0.216 4.216 21 C 0.156 3.844 22 C -0.136 4.136 23 H 0.090 0.910 24 H 0.092 0.908 25 H 0.138 0.862 26 H 0.181 0.819 27 H 0.185 0.815 28 H 0.097 0.903 29 H 0.138 0.862 30 H 0.141 0.859 31 H 0.129 0.871 32 H 0.072 0.928 33 H 0.118 0.882 34 H 0.195 0.805 35 H 0.323 0.677 36 H 0.319 0.681 37 H 0.071 0.929 38 H 0.134 0.866 39 H 0.166 0.834 40 H 0.123 0.877 41 H 0.100 0.900 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.005 -34.493 -3.397 37.769 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 0.312 3.688 3 O -0.641 6.641 4 C -0.055 4.055 5 O -0.240 6.240 6 C 0.050 3.950 7 C -0.214 4.214 8 C -0.082 4.082 9 C -0.129 4.129 10 C -0.103 4.103 11 C 0.354 3.646 12 O -0.440 6.440 13 N -0.334 5.334 14 C -0.046 4.046 15 C -0.146 4.146 16 C -0.208 4.208 17 C 0.380 3.620 18 O -0.610 6.610 19 O -0.615 6.615 20 C -0.254 4.254 21 C 0.033 3.967 22 C -0.156 4.156 23 H 0.108 0.892 24 H 0.109 0.891 25 H 0.156 0.844 26 H 0.198 0.802 27 H 0.203 0.797 28 H 0.115 0.885 29 H 0.156 0.844 30 H 0.158 0.842 31 H 0.147 0.853 32 H 0.090 0.910 33 H 0.136 0.864 34 H 0.212 0.788 35 H 0.156 0.844 36 H 0.152 0.848 37 H 0.089 0.911 38 H 0.151 0.849 39 H 0.183 0.817 40 H 0.141 0.859 41 H 0.118 0.882 Dipole moment (debyes) X Y Z Total from point charges 15.365 -34.366 -2.006 37.698 hybrid contribution -2.497 1.631 -1.148 3.196 sum 12.868 -32.734 -3.155 35.314 Atomic orbital electron populations 1.90635 1.20031 1.91230 1.61633 1.18911 0.86474 0.87610 0.75780 1.90648 1.74332 1.34965 1.64113 1.23621 0.92839 0.86100 1.02940 1.86270 1.36860 1.12758 1.88151 1.19533 0.93882 0.84465 0.97162 1.21806 0.92261 1.01426 1.05890 1.21389 1.02238 0.89464 0.95096 1.21636 0.89433 1.01608 1.00176 1.19537 0.95567 0.90732 1.04486 1.18553 0.82953 0.82671 0.80434 1.90833 1.33303 1.79356 1.40533 1.47909 1.28452 1.20977 1.36108 1.23091 0.86724 1.06437 0.88393 1.21933 0.90895 1.05060 0.96740 1.22423 0.92445 0.99435 1.06449 1.31453 0.54579 1.02979 0.72985 1.93397 1.52195 1.44861 1.70567 1.93470 1.48614 1.48565 1.70807 1.22946 1.04437 1.07114 0.90867 1.21794 0.86428 0.90401 0.98093 1.20294 0.98970 0.90716 1.05588 0.89243 0.89058 0.84394 0.80218 0.79749 0.88525 0.84400 0.84154 0.85293 0.90964 0.86373 0.78843 0.84361 0.84816 0.91057 0.84854 0.81700 0.85891 0.88195 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 -55.15 17.40 25.15 0.44 -54.71 16 2 C 0.47 32.43 8.13 71.24 0.58 33.01 16 3 O -0.72 -52.57 18.00 19.06 0.34 -52.22 16 4 C 0.02 1.11 5.30 71.24 0.38 1.48 16 5 O -0.33 -16.51 9.67 -73.52 -0.71 -17.22 16 6 C 0.10 3.54 6.68 22.47 0.15 3.69 16 7 C -0.20 -5.15 9.03 22.42 0.20 -4.94 16 8 C -0.06 -0.95 10.03 22.22 0.22 -0.72 16 9 C -0.11 -1.37 7.38 22.53 0.17 -1.20 16 10 C -0.10 -2.22 4.88 -20.10 -0.10 -2.32 16 11 C 0.56 11.22 7.18 86.79 0.62 11.84 16 12 O -0.56 -16.57 16.44 -3.90 -0.06 -16.64 16 13 N -0.60 -4.27 2.23 -820.41 -1.83 -6.09 16 14 C 0.07 -0.11 4.73 86.49 0.41 0.30 16 15 C -0.11 0.45 5.71 30.23 0.17 0.63 16 16 C -0.17 -1.55 4.61 29.76 0.14 -1.41 16 17 C 0.40 4.50 4.83 28.61 0.14 4.64 16 18 O -0.78 -27.59 17.78 -127.47 -2.27 -29.86 16 19 O -0.78 -31.09 16.84 -127.47 -2.15 -33.24 16 20 C -0.22 -2.40 5.75 29.59 0.17 -2.23 16 21 C 0.16 0.45 5.46 87.57 0.48 0.93 16 22 C -0.14 -4.65 9.66 22.63 0.22 -4.43 16 23 H 0.09 3.93 7.66 -2.39 -0.02 3.91 16 24 H 0.09 3.97 7.66 -2.39 -0.02 3.95 16 25 H 0.14 3.50 6.28 -2.91 -0.02 3.48 16 26 H 0.18 1.01 8.06 -2.91 -0.02 0.98 16 27 H 0.19 0.25 6.75 -2.91 -0.02 0.23 16 28 H 0.10 0.25 4.84 -2.39 -0.01 0.23 16 29 H 0.14 -1.40 7.90 -2.39 -0.02 -1.42 16 30 H 0.14 -0.99 8.14 -2.39 -0.02 -1.01 16 31 H 0.13 -1.59 7.31 -2.39 -0.02 -1.61 16 32 H 0.07 1.21 7.48 -2.39 -0.02 1.19 16 33 H 0.12 1.54 7.91 -2.38 -0.02 1.52 16 34 H 0.19 -0.15 7.36 -2.39 -0.02 -0.16 16 35 H 0.32 10.97 8.90 -74.05 -0.66 10.31 16 36 H 0.32 12.02 8.90 -74.06 -0.66 11.36 16 37 H 0.07 1.52 8.14 -2.39 -0.02 1.50 16 38 H 0.13 1.42 8.14 -2.39 -0.02 1.40 16 39 H 0.17 -1.58 8.07 -2.38 -0.02 -1.59 16 40 H 0.12 0.73 7.25 -2.39 -0.02 0.72 16 41 H 0.10 4.02 8.06 -2.91 -0.02 3.99 16 Total: -1.00 -127.82 342.51 -3.92 -131.74 By element: Atomic # 1 Polarization: 40.61 SS G_CDS: -1.64 Total: 38.97 kcal Atomic # 6 Polarization: 35.32 SS G_CDS: 3.95 Total: 39.27 kcal Atomic # 7 Polarization: -4.27 SS G_CDS: -1.83 Total: -6.09 kcal Atomic # 8 Polarization: -199.48 SS G_CDS: -4.41 Total: -203.89 kcal Total: -127.82 -3.92 -131.74 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. REAL300009850725.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 -8.706 kcal (2) G-P(sol) polarization free energy of solvation -127.816 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -136.522 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.924 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -131.740 kcal (6) G-S(sol) free energy of system = (1) + (5) -140.445 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.63 seconds