Wall clock time and date at job start Mon Jan 13 2020 22:06:18 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 1.21926 * 119.99831 * 2 1 4 4 C 1.50703 * 120.00174 * 179.97438 * 2 1 3 5 5 O 1.42903 * 109.46866 * 359.97438 * 4 2 1 6 6 C 1.42896 * 113.99397 * 180.02562 * 5 4 2 7 7 C 1.50699 * 109.47014 * 180.02562 * 6 5 4 8 8 C 1.36095 * 126.52658 * 89.99987 * 7 6 5 9 9 C 1.47419 * 126.44580 * 0.02562 * 8 7 6 10 10 O 1.21615 * 120.00258 * 359.71136 * 9 8 7 11 11 N 1.34775 * 120.00181 * 179.71671 * 9 8 7 12 12 C 1.47031 * 125.64646 * 0.02562 * 11 9 8 13 13 C 1.54327 * 107.26879 * 181.04030 * 12 11 9 14 14 C 1.55156 * 102.94181 * 22.19441 * 13 12 11 15 15 C 1.53004 * 111.00144 * 206.42086 * 14 13 12 16 Xx 1.56993 * 109.47079 * 185.00134 * 15 14 13 17 16 O 1.42001 * 120.00264 * 359.97438 * 16 15 14 18 17 O 1.42007 * 120.00174 * 180.02562 * 16 15 14 19 18 C 1.47422 * 125.65218 * 179.97438 * 11 9 8 20 19 N 1.36068 * 107.10719 * 179.74298 * 8 7 6 21 20 C 1.29938 * 108.47229 * 0.25924 * 20 8 7 22 21 O 1.34055 * 109.24588 * 0.02562 * 21 20 8 23 22 H 1.09001 * 109.46861 * 240.00439 * 4 2 1 24 23 H 1.08999 * 109.47270 * 120.00067 * 4 2 1 25 24 H 1.09002 * 109.47327 * 60.00790 * 6 5 4 26 25 H 1.09000 * 109.47639 * 300.00057 * 6 5 4 27 26 H 1.08998 * 109.88059 * 61.62395 * 12 11 9 28 27 H 1.08994 * 109.87878 * 300.45675 * 12 11 9 29 28 H 1.09001 * 110.71763 * 140.55775 * 13 12 11 30 29 H 1.08997 * 110.71798 * 263.82943 * 13 12 11 31 30 H 1.08999 * 111.00338 * 82.57390 * 14 13 12 32 31 H 1.09000 * 109.47186 * 305.00391 * 15 14 13 33 32 H 1.09005 * 109.47115 * 64.99783 * 15 14 13 34 33 H 0.96700 * 113.99866 * 180.02562 * 17 16 15 35 34 H 0.96695 * 113.99995 * 179.97438 * 18 16 15 36 35 H 1.09000 * 110.36378 * 37.05323 * 19 11 9 37 36 H 1.09001 * 110.46274 * 274.77499 * 19 11 9 38 37 H 1.08004 * 125.37405 * 180.02562 * 21 20 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 8 1.0441 -2.3913 0.0017 6 6 1.6588 -3.6813 0.0029 7 6 0.5922 -4.7459 0.0033 8 6 0.0193 -5.3190 -1.0901 9 6 0.3257 -5.0155 -2.4998 10 8 1.1611 -4.1751 -2.7732 11 7 -0.3201 -5.6692 -3.4856 12 6 -1.3484 -6.7032 -3.2978 13 6 -1.7797 -7.1807 -4.7005 14 6 -0.5669 -6.7934 -5.5875 15 6 -0.9982 -6.5685 -7.0381 16 8 1.5615 -6.3044 -7.3368 17 8 0.1241 -6.0668 -9.3184 18 6 -0.1133 -5.4654 -4.9310 19 7 -0.8850 -6.2293 -0.6373 20 6 -0.8718 -6.2116 0.6619 21 8 0.0233 -5.3067 1.0824 22 1 2.5994 -1.3624 0.8907 23 1 2.5994 -1.3632 -0.8893 24 1 2.2789 -3.7875 0.8930 25 1 2.2789 -3.7892 -0.8870 26 1 -2.2044 -6.2830 -2.7698 27 1 -0.9352 -7.5385 -2.7326 28 1 -1.9353 -8.2595 -4.7097 29 1 -2.6786 -6.6575 -5.0265 30 1 0.2178 -7.5475 -5.5272 31 1 -1.5203 -7.4529 -7.4033 32 1 -1.6635 -5.7066 -7.0900 33 1 2.2788 -6.1330 -7.9621 34 1 0.9597 -5.9149 -9.7808 35 1 0.9399 -5.2789 -5.1408 36 1 -0.7235 -4.6366 -5.2901 37 1 -1.4853 -6.8286 1.3019 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300009850738.mol2 38 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 22:06:18 Heat of formation + Delta-G solvation = -138.520132 kcal Electronic energy + Delta-G solvation = -26617.168865 eV Core-core repulsion = 22208.565742 eV Total energy + Delta-G solvation = -4408.603123 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 300.128 amu Computer time = 0.73 seconds Orbital eigenvalues (eV) -44.58200 -41.24090 -40.04515 -39.06686 -38.40932 -36.06098 -35.05265 -34.20197 -32.77765 -32.74263 -32.20298 -30.68313 -29.30348 -28.13184 -26.71497 -25.02512 -23.74665 -22.99487 -21.65162 -21.00649 -20.59271 -18.98434 -18.36378 -17.75647 -17.61717 -17.31527 -17.25923 -17.04115 -16.45095 -15.97571 -15.85034 -15.47355 -15.43677 -15.26209 -15.14360 -14.78920 -14.64235 -14.52295 -14.11143 -14.00087 -13.45989 -13.29470 -13.07331 -12.89902 -12.55148 -12.49764 -11.92943 -11.91148 -11.52270 -10.94766 -10.85097 -10.76052 -10.57410 -10.45144 -10.38159 -9.93062 -9.85865 -9.73874 -6.33377 -1.95003 -0.25698 0.95466 1.29835 1.68168 2.00087 2.63183 2.79830 2.80967 2.90265 2.99421 3.18767 3.46414 3.48185 3.55646 3.78002 3.91135 4.01090 4.03424 4.07989 4.16741 4.21394 4.31394 4.32353 4.46996 4.60507 4.64270 4.67830 4.77875 4.85730 5.03727 5.08687 5.26109 5.96676 6.09470 6.31292 6.58349 6.76599 6.83241 7.74924 8.14111 Molecular weight = 300.13amu Principal moments of inertia in cm(-1) A = 0.013559 B = 0.004245 C = 0.003478 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2064.532491 B = 6594.276396 C = 8049.647185 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.717 6.717 2 C 0.476 3.524 3 O -0.728 6.728 4 C 0.024 3.976 5 O -0.382 6.382 6 C 0.125 3.875 7 C 0.025 3.975 8 C -0.059 4.059 9 C 0.602 3.398 10 O -0.567 6.567 11 N -0.607 5.607 12 C 0.103 3.897 13 C -0.080 4.080 14 C -0.150 4.150 15 C 0.408 3.592 16 O -0.752 6.752 17 O -0.793 6.793 18 C 0.100 3.900 19 N -0.472 5.472 20 C 0.211 3.789 21 O -0.195 6.195 22 H 0.084 0.916 23 H 0.067 0.933 24 H 0.094 0.906 25 H 0.092 0.908 26 H 0.088 0.912 27 H 0.088 0.912 28 H 0.153 0.847 29 H 0.131 0.869 30 H 0.129 0.871 31 H 0.212 0.788 32 H 0.182 0.818 33 H 0.325 0.675 34 H 0.324 0.676 35 H 0.056 0.944 36 H 0.086 0.914 37 H 0.318 0.682 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.519 -31.439 -5.403 33.916 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 -0.634 6.634 2 C 0.314 3.686 3 O -0.648 6.648 4 C -0.054 4.054 5 O -0.302 6.302 6 C 0.049 3.951 7 C -0.032 4.032 8 C -0.178 4.178 9 C 0.390 3.610 10 O -0.445 6.445 11 N -0.340 5.340 12 C -0.018 4.018 13 C -0.117 4.117 14 C -0.169 4.169 15 C 0.370 3.630 16 O -0.584 6.584 17 O -0.625 6.625 18 C -0.022 4.022 19 N -0.201 5.201 20 C -0.016 4.016 21 O -0.082 6.082 22 H 0.102 0.898 23 H 0.085 0.915 24 H 0.112 0.888 25 H 0.110 0.890 26 H 0.106 0.894 27 H 0.106 0.894 28 H 0.171 0.829 29 H 0.149 0.851 30 H 0.147 0.853 31 H 0.230 0.770 32 H 0.199 0.801 33 H 0.158 0.842 34 H 0.157 0.843 35 H 0.075 0.925 36 H 0.104 0.896 37 H 0.333 0.667 Dipole moment (debyes) X Y Z Total from point charges -13.121 -31.238 -4.953 34.242 hybrid contribution 2.862 1.208 -0.429 3.136 sum -10.259 -30.031 -5.382 32.188 Atomic orbital electron populations 1.90578 1.19843 1.91294 1.61687 1.18931 0.86490 0.87613 0.75534 1.90624 1.74458 1.35400 1.64315 1.23277 0.92929 0.87548 1.01683 1.88053 1.33552 1.12985 1.95612 1.20985 0.90207 0.79938 1.03959 1.23107 0.98348 0.97246 0.84480 1.21221 1.00768 1.01546 0.94311 1.16676 0.80596 0.80415 0.83334 1.90861 1.35562 1.34585 1.83541 1.48164 1.40230 1.40030 1.05558 1.22463 0.90716 0.90327 0.98298 1.23084 0.93759 1.06879 0.87950 1.23647 1.03382 0.99131 0.90745 1.32710 0.46886 1.09895 0.73538 1.93368 1.34036 1.97130 1.33873 1.93335 1.27024 1.97482 1.44612 1.22514 1.02851 0.97950 0.78851 1.70792 1.18679 1.19455 1.11129 1.29567 0.90307 0.90486 0.91284 1.84407 1.44211 1.44124 1.35418 0.89827 0.91475 0.88793 0.88992 0.89395 0.89383 0.82945 0.85108 0.85329 0.77050 0.80097 0.84167 0.84250 0.92490 0.89589 0.66739 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -56.44 17.40 25.17 0.44 -56.00 16 2 C 0.48 34.26 8.13 71.24 0.58 34.84 16 3 O -0.73 -55.86 18.00 19.04 0.34 -55.51 16 4 C 0.02 1.32 6.50 71.24 0.46 1.78 16 5 O -0.38 -20.25 9.86 -130.00 -1.28 -21.53 16 6 C 0.13 4.90 5.93 71.24 0.42 5.32 16 7 C 0.03 0.86 7.07 25.19 0.18 1.04 16 8 C -0.06 -1.87 6.83 40.41 0.28 -1.59 16 9 C 0.60 20.83 7.85 86.66 0.68 21.51 16 10 O -0.57 -25.28 15.06 -4.08 -0.06 -25.34 16 11 N -0.61 -14.02 3.33 -815.60 -2.71 -16.74 16 12 C 0.10 1.05 5.52 86.73 0.48 1.53 16 13 C -0.08 0.23 6.42 31.78 0.20 0.44 16 14 C -0.15 -0.83 2.63 -9.39 -0.02 -0.86 16 15 C 0.41 0.74 9.13 71.98 0.66 1.40 16 16 O -0.75 -24.51 15.66 -127.47 -2.00 -26.50 16 17 O -0.79 -25.85 17.78 -127.47 -2.27 -28.12 16 18 C 0.10 1.98 6.07 86.86 0.53 2.51 16 19 N -0.47 -10.19 8.84 -305.13 -2.70 -12.89 16 20 C 0.21 3.45 13.19 130.52 1.72 5.17 16 21 O -0.20 -5.15 10.73 0.33 0.00 -5.15 16 22 H 0.08 4.00 8.14 -2.39 -0.02 3.98 16 23 H 0.07 3.50 8.14 -2.39 -0.02 3.48 16 24 H 0.09 3.00 8.14 -2.39 -0.02 2.98 16 25 H 0.09 3.66 6.48 -2.39 -0.02 3.64 16 26 H 0.09 0.98 7.75 -2.39 -0.02 0.96 16 27 H 0.09 0.90 7.63 -2.39 -0.02 0.88 16 28 H 0.15 -1.57 8.14 -2.39 -0.02 -1.59 16 29 H 0.13 -1.22 8.04 -2.39 -0.02 -1.24 16 30 H 0.13 1.16 7.94 -2.39 -0.02 1.14 16 31 H 0.21 -2.28 8.14 -2.39 -0.02 -2.30 16 32 H 0.18 -0.96 7.96 -2.38 -0.02 -0.98 16 33 H 0.32 10.43 8.90 -74.06 -0.66 9.77 16 34 H 0.32 10.23 8.90 -74.06 -0.66 9.57 16 35 H 0.06 1.73 7.28 -2.39 -0.02 1.72 16 36 H 0.09 1.52 7.90 -2.39 -0.02 1.50 16 37 H 0.32 0.41 8.06 -2.91 -0.02 0.39 16 Total: -1.00 -135.12 329.49 -5.65 -140.77 By element: Atomic # 1 Polarization: 35.50 SS G_CDS: -1.58 Total: 33.92 kcal Atomic # 6 Polarization: 66.94 SS G_CDS: 6.16 Total: 73.10 kcal Atomic # 7 Polarization: -24.22 SS G_CDS: -5.41 Total: -29.63 kcal Atomic # 8 Polarization: -213.34 SS G_CDS: -4.82 Total: -218.16 kcal Total: -135.12 -5.65 -140.77 kcal The number of atoms in the molecule is 37 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. REAL300009850738.mol2 38 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 2.250 kcal (2) G-P(sol) polarization free energy of solvation -135.116 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -132.867 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.654 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -140.770 kcal (6) G-S(sol) free energy of system = (1) + (5) -138.520 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.73 seconds