Wall clock time and date at job start Mon Jan 13 2020 20:53:37 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 1.21284 * 1 3 3 C 1.50698 * 120.00462 * 2 1 4 4 C 1.53001 * 109.47143 * 359.97438 * 3 2 1 5 5 C 1.50692 * 109.47460 * 179.97438 * 4 3 2 6 6 C 1.38068 * 120.14651 * 264.97619 * 5 4 3 7 7 C 1.38387 * 120.05891 * 180.02562 * 6 5 4 8 8 C 1.38364 * 120.38081 * 0.02585 * 7 6 5 9 9 C 1.38041 * 120.05055 * 359.92842 * 8 7 6 10 10 C 1.39094 * 120.14625 * 84.99772 * 5 4 3 11 Xx 1.57026 * 132.97136 * 359.96271 * 10 5 4 12 11 O 1.42000 * 126.47625 * 359.97438 * 11 10 5 13 12 O 1.42102 * 107.04340 * 180.02562 * 11 10 5 14 13 C 1.42660 * 108.78303 * 0.02562 * 13 11 10 15 14 N 1.34779 * 120.00035 * 179.97438 * 2 1 3 16 15 C 1.39929 * 119.99689 * 355.38830 * 15 2 1 17 16 C 1.38905 * 120.03586 * 35.09342 * 16 15 2 18 17 C 1.38180 * 120.06373 * 179.97438 * 17 16 15 19 18 C 1.38145 * 120.13904 * 0.04158 * 18 17 16 20 19 C 1.38923 * 120.07361 * 359.97438 * 19 18 17 21 20 N 1.40130 * 120.03327 * 180.02562 * 20 19 18 22 21 N 1.40023 * 126.26247 * 180.02562 * 21 20 19 23 22 N 1.23640 * 109.32253 * 179.97438 * 22 21 20 24 23 N 1.40029 * 109.31547 * 359.97438 * 23 22 21 25 24 C 1.35047 * 107.48101 * 359.73986 * 24 23 22 26 25 O 1.21805 * 126.80409 * 180.25600 * 25 24 23 27 26 C 1.38715 * 119.93146 * 359.69541 * 20 19 18 28 27 H 1.08993 * 109.47597 * 239.99672 * 3 2 1 29 28 H 1.09008 * 109.47412 * 119.99254 * 3 2 1 30 29 H 1.09007 * 109.47141 * 59.99528 * 4 3 2 31 30 H 1.08999 * 109.46795 * 300.00163 * 4 3 2 32 31 H 1.08004 * 119.96857 * 0.04744 * 6 5 4 33 32 H 1.08007 * 119.80679 * 179.97438 * 7 6 5 34 33 H 1.08005 * 119.96016 * 179.97438 * 8 7 6 35 34 H 0.96706 * 114.00100 * 180.02562 * 12 11 10 36 35 H 1.09002 * 109.50610 * 119.98792 * 14 13 11 37 36 H 1.09009 * 109.49927 * 240.05527 * 14 13 11 38 37 H 0.97000 * 120.00287 * 175.38510 * 15 2 1 39 38 H 1.07992 * 119.96696 * 0.02562 * 17 16 15 40 39 H 1.08002 * 119.93266 * 180.02562 * 18 17 16 41 40 H 1.08001 * 119.96447 * 179.97438 * 19 18 17 42 41 H 1.07995 * 120.06867 * 180.31906 * 27 20 19 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 1.2128 0.0000 0.0000 3 6 1.9664 1.3050 0.0000 4 6 0.9723 2.4680 -0.0006 5 6 1.7258 3.7730 0.0000 6 6 1.9811 4.4257 1.1896 7 6 2.6727 5.6244 1.1880 8 6 3.1123 6.1771 -0.0019 9 6 2.8634 5.5327 -1.1970 10 6 2.1668 4.3256 -1.1979 11 8 1.4226 2.6850 -3.1696 12 8 2.7042 4.8514 -3.4843 13 6 3.2058 5.8719 -2.6228 14 7 1.8867 -1.1672 0.0005 15 6 1.1904 -2.3770 0.0985 16 6 -0.0544 -2.5134 -0.5026 17 6 -0.7422 -3.7080 -0.4066 18 6 -0.1951 -4.7696 0.2876 19 6 1.0493 -4.6394 0.8912 20 7 1.6038 -5.7170 1.5948 21 7 2.8412 -5.7296 2.2500 22 7 3.0187 -6.8382 2.7679 23 7 1.9139 -7.6562 2.5012 24 6 1.0391 -6.9312 1.7712 25 8 -0.0432 -7.3003 1.3517 26 6 1.7455 -3.4438 0.7910 27 1 2.5931 1.3628 -0.8899 28 1 2.5931 1.3628 0.8901 29 1 0.3452 2.4105 0.8891 30 1 0.3460 2.4101 -0.8909 31 1 1.6410 4.0003 2.1222 32 1 2.8699 6.1317 2.1209 33 1 3.6511 7.1131 0.0048 34 1 1.4595 2.5783 -4.1300 35 1 4.2882 5.9405 -2.7317 36 1 2.7523 6.8271 -2.8877 37 1 2.8544 -1.1687 -0.0671 38 1 -0.4846 -1.6853 -1.0461 39 1 -1.7098 -3.8118 -0.8752 40 1 -0.7354 -5.7019 0.3612 41 1 2.7153 -3.3418 1.2551 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 REAL300019969678.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 20:53:37 Heat of formation + Delta-G solvation = 129.153714 kcal Electronic energy + Delta-G solvation = -31087.592746 eV Core-core repulsion = 26397.245073 eV Total energy + Delta-G solvation = -4690.347673 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 353.131 amu Computer time = 3.14 seconds Orbital eigenvalues (eV) -42.73605 -41.70148 -41.05937 -39.68329 -38.22656 -36.57620 -36.12121 -35.08038 -34.53742 -33.04477 -32.00047 -31.68611 -31.52352 -30.80240 -29.85733 -26.73061 -26.31996 -24.89597 -24.08694 -22.84731 -22.63783 -22.24253 -21.69233 -21.20167 -19.36043 -18.53125 -17.48512 -17.29542 -17.27082 -17.16836 -16.90309 -16.67573 -16.38526 -16.04028 -15.87528 -15.74682 -15.48356 -15.30905 -14.83360 -14.64862 -14.58321 -14.45199 -14.26079 -14.17480 -13.98549 -13.88636 -13.55150 -13.43998 -13.13117 -12.96755 -12.66329 -12.48369 -12.21302 -12.09576 -11.48986 -11.48070 -11.26944 -11.02781 -10.83691 -10.57105 -10.48479 -10.01431 -9.91798 -9.69029 -9.39618 -8.97249 -6.85997 -2.88591 -0.55383 -0.33145 0.05001 0.17043 1.20116 1.44841 1.52994 1.89848 2.10189 2.26173 2.76065 2.80125 2.98096 3.28272 3.45788 3.60432 3.69015 3.81241 3.87902 3.95417 4.00804 4.11181 4.16686 4.18767 4.28120 4.40470 4.43958 4.48595 4.49117 4.55537 4.61717 4.68810 4.79162 4.84208 4.96145 5.00543 5.01047 5.16245 5.20401 5.25990 5.30801 5.44700 5.53607 5.57590 5.64994 6.02350 6.30498 6.32635 7.01919 7.32341 7.84178 Molecular weight = 353.13amu Principal moments of inertia in cm(-1) A = 0.019521 B = 0.001963 C = 0.001888 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1434.033374 B =14263.217901 C =14823.032014 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.555 6.555 2 C 0.515 3.485 3 C -0.124 4.124 4 C -0.069 4.069 5 C -0.080 4.080 6 C -0.061 4.061 7 C -0.064 4.064 8 C -0.071 4.071 9 C -0.079 4.079 10 C 0.264 3.736 11 O -0.667 6.667 12 O -0.546 6.546 13 C 0.075 3.925 14 N -0.659 5.659 15 C 0.171 3.829 16 C -0.147 4.147 17 C -0.068 4.068 18 C -0.181 4.181 19 C 0.174 3.826 20 N -0.453 5.453 21 N -0.080 5.080 22 N -0.052 5.052 23 N -0.541 5.541 24 C 0.540 3.460 25 O -0.633 6.633 26 C -0.159 4.159 27 H 0.099 0.901 28 H 0.148 0.852 29 H 0.116 0.884 30 H 0.061 0.939 31 H 0.207 0.793 32 H 0.210 0.790 33 H 0.208 0.792 34 H 0.341 0.659 35 H 0.083 0.917 36 H 0.081 0.919 37 H 0.428 0.572 38 H 0.142 0.858 39 H 0.154 0.846 40 H 0.125 0.875 41 H 0.147 0.853 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.128 39.147 1.874 39.835 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 -0.432 6.432 2 C 0.305 3.695 3 C -0.163 4.163 4 C -0.106 4.106 5 C -0.080 4.080 6 C -0.078 4.078 7 C -0.081 4.081 8 C -0.088 4.088 9 C -0.080 4.080 10 C 0.255 3.745 11 O -0.499 6.499 12 O -0.493 6.493 13 C -0.006 4.006 14 N -0.305 5.305 15 C 0.075 3.925 16 C -0.168 4.168 17 C -0.088 4.088 18 C -0.203 4.203 19 C 0.078 3.922 20 N -0.276 5.276 21 N -0.077 5.077 22 N -0.051 5.051 23 N -0.431 5.431 24 C 0.234 3.766 25 O -0.515 6.515 26 C -0.182 4.182 27 H 0.117 0.883 28 H 0.165 0.835 29 H 0.135 0.865 30 H 0.080 0.920 31 H 0.224 0.776 32 H 0.227 0.773 33 H 0.225 0.775 34 H 0.176 0.824 35 H 0.100 0.900 36 H 0.099 0.901 37 H 0.267 0.733 38 H 0.159 0.841 39 H 0.172 0.828 40 H 0.142 0.858 41 H 0.165 0.835 Dipole moment (debyes) X Y Z Total from point charges 6.562 38.496 2.892 39.158 hybrid contribution -0.725 -1.066 -2.608 2.909 sum 5.837 37.430 0.284 37.884 Atomic orbital electron populations 1.90713 1.15641 1.87739 1.49106 1.21347 0.88115 0.85952 0.74126 1.21681 0.98890 0.88469 1.07276 1.20392 0.96763 0.87801 1.05677 1.20837 1.00497 1.00020 0.86671 1.21944 0.97582 0.94800 0.93436 1.22239 0.91910 0.93466 1.00457 1.21707 0.99272 1.01460 0.86387 1.22954 0.96999 0.89140 0.98880 1.30230 1.07011 0.87337 0.49914 1.93420 1.82624 1.49441 1.24413 1.95044 1.79659 1.40413 1.34192 1.20903 0.99779 0.94492 0.85402 1.43420 1.11664 1.03027 1.72425 1.17338 0.93330 0.85772 0.96034 1.21294 0.95467 0.98228 1.01803 1.21064 1.00255 0.90835 0.96602 1.21393 0.95283 1.01773 1.01823 1.17805 0.93457 0.86789 0.94129 1.50006 1.16750 1.13385 1.47412 1.79371 0.99006 1.17936 1.11345 1.78892 1.17523 0.97623 1.11018 1.80383 1.04011 1.20666 1.38064 1.20591 0.89046 0.81609 0.85324 1.90642 1.22315 1.76454 1.62044 1.20486 1.02538 0.91228 1.03952 0.88302 0.83461 0.86543 0.92050 0.77586 0.77346 0.77544 0.82416 0.89993 0.90117 0.73260 0.84060 0.82803 0.85770 0.83504 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 36. 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 -0.55 -17.16 13.42 -3.04 -0.04 -17.20 16 2 C 0.51 11.87 7.67 87.66 0.67 12.54 16 3 C -0.12 -1.67 5.68 29.85 0.17 -1.50 16 4 C -0.07 -0.96 4.62 29.85 0.14 -0.82 16 5 C -0.08 -0.66 5.16 -19.70 -0.10 -0.76 16 6 C -0.06 0.16 9.68 22.26 0.22 0.38 16 7 C -0.06 0.45 10.04 22.34 0.22 0.68 16 8 C -0.07 0.21 10.04 22.25 0.22 0.44 16 9 C -0.08 -0.71 6.31 -19.70 -0.12 -0.84 16 10 C 0.26 4.18 9.97 22.75 0.23 4.40 16 11 O -0.67 -24.09 17.75 -128.58 -2.28 -26.37 16 12 O -0.55 -17.67 15.05 -128.58 -1.94 -19.60 16 13 C 0.08 1.27 7.74 71.18 0.55 1.82 16 14 N -0.66 -15.31 5.34 -303.55 -1.62 -16.93 16 15 C 0.17 5.51 6.30 38.14 0.24 5.75 16 16 C -0.15 -5.03 8.69 22.42 0.19 -4.84 16 17 C -0.07 -2.49 10.03 22.23 0.22 -2.26 16 18 C -0.18 -8.17 9.40 22.41 0.21 -7.96 16 19 C 0.17 8.20 6.69 38.09 0.25 8.45 16 20 N -0.45 -24.89 3.80 -316.30 -1.20 -26.09 16 21 N -0.08 -4.19 12.85 37.02 0.48 -3.71 16 22 N -0.05 -2.94 13.66 37.02 0.51 -2.43 16 23 N -0.54 -33.85 12.93 -184.04 -2.38 -36.23 16 24 C 0.54 33.88 9.05 178.88 1.62 35.49 16 25 O -0.63 -41.58 15.32 -4.68 -0.07 -41.65 16 26 C -0.16 -5.94 9.58 22.51 0.22 -5.72 16 27 H 0.10 1.54 8.14 -2.39 -0.02 1.52 16 28 H 0.15 0.64 8.14 -2.38 -0.02 0.62 16 29 H 0.12 1.19 8.01 -2.38 -0.02 1.18 16 30 H 0.06 1.45 7.30 -2.39 -0.02 1.44 16 31 H 0.21 -1.88 8.06 -2.91 -0.02 -1.90 16 32 H 0.21 -3.23 8.06 -2.91 -0.02 -3.26 16 33 H 0.21 -2.15 8.06 -2.91 -0.02 -2.18 16 34 H 0.34 11.45 9.30 -74.05 -0.69 10.76 16 35 H 0.08 1.08 8.14 -2.39 -0.02 1.06 16 36 H 0.08 1.08 8.14 -2.38 -0.02 1.06 16 37 H 0.43 6.86 8.82 -92.71 -0.82 6.04 16 38 H 0.14 4.76 6.22 -2.91 -0.02 4.74 16 39 H 0.15 4.63 8.06 -2.91 -0.02 4.60 16 40 H 0.12 6.40 5.52 -2.91 -0.02 6.38 16 41 H 0.15 5.03 7.70 -2.91 -0.02 5.00 16 Total: -1.00 -102.72 364.43 -5.17 -107.89 By element: Atomic # 1 Polarization: 38.86 SS G_CDS: -1.77 Total: 37.09 kcal Atomic # 6 Polarization: 40.10 SS G_CDS: 5.15 Total: 45.25 kcal Atomic # 7 Polarization: -81.18 SS G_CDS: -4.22 Total: -85.40 kcal Atomic # 8 Polarization: -100.50 SS G_CDS: -4.33 Total: -104.83 kcal Total: -102.72 -5.17 -107.89 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. REAL300019969678.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 237.040 kcal (2) G-P(sol) polarization free energy of solvation -102.718 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 134.321 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.168 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -107.886 kcal (6) G-S(sol) free energy of system = (1) + (5) 129.154 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.14 seconds