Wall clock time and date at job start Mon Jan 13 2020 21:02:12 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 C 2 2 C 1.53000 * 1 3 3 C 1.53000 * 110.34702 * 2 1 4 4 O 1.44313 * 110.39245 * 122.30303 * 2 1 3 5 Xx 1.43469 * 104.66235 * 142.48502 * 4 2 1 6 5 C 1.57002 * 127.55388 * 140.38941 * 5 4 2 7 6 C 1.53044 * 109.49538 * 179.97438 * 6 5 4 8 7 C 1.53039 * 109.53678 * 181.31593 * 7 6 5 9 8 C 1.53192 * 109.31292 * 298.63944 * 8 7 6 10 9 N 1.46926 * 108.77628 * 54.63446 * 9 8 7 11 10 C 1.34776 * 120.62640 * 126.37095 * 10 9 8 12 11 O 1.21533 * 119.99720 * 187.75547 * 11 10 9 13 12 C 1.48030 * 120.00527 * 7.75755 * 11 10 9 14 13 C 1.39406 * 119.59660 * 189.63458 * 13 11 10 15 14 C 1.38341 * 119.17730 * 179.76408 * 14 13 11 16 15 C 1.39688 * 118.39200 * 0.49559 * 15 14 13 17 16 C 1.48360 * 120.43886 * 179.78201 * 16 15 14 18 17 N 1.32905 * 126.66828 * 179.71585 * 17 16 15 19 18 N 1.28926 * 107.54307 * 179.97438 * 18 17 16 20 19 N 1.28734 * 109.12544 * 0.02562 * 19 18 17 21 20 N 1.28926 * 109.12093 * 359.97438 * 20 19 18 22 21 C 1.39705 * 119.12184 * 359.49974 * 16 15 14 23 22 N 1.31316 * 120.73924 * 0.25898 * 22 16 15 24 23 C 1.46924 * 118.73910 * 306.63889 * 10 9 8 25 24 O 1.43466 * 104.88707 * 320.64997 * 5 4 2 26 25 C 1.43951 * 104.84937 * 39.29648 * 25 5 4 27 26 C 1.53000 * 110.53255 * 217.70201 * 26 25 5 28 27 C 1.53003 * 110.31265 * 95.38861 * 26 25 5 29 28 H 1.08997 * 109.47255 * 299.15273 * 1 2 3 30 29 H 1.09002 * 109.47092 * 59.15444 * 1 2 3 31 30 H 1.09008 * 109.47118 * 179.14923 * 1 2 3 32 31 H 1.09004 * 109.47304 * 180.84354 * 3 2 1 33 32 H 1.08995 * 109.47615 * 300.84539 * 3 2 1 34 33 H 1.09004 * 109.46968 * 60.85051 * 3 2 1 35 34 H 1.09004 * 109.49806 * 59.93628 * 6 5 4 36 35 H 1.09003 * 109.45785 * 61.29658 * 7 6 5 37 36 H 1.08998 * 109.46159 * 301.33590 * 7 6 5 38 37 H 1.08994 * 109.49644 * 178.68556 * 8 7 6 39 38 H 1.09004 * 109.52492 * 58.60360 * 8 7 6 40 39 H 1.09001 * 109.58502 * 294.84491 * 9 8 7 41 40 H 1.09007 * 109.70247 * 174.49279 * 9 8 7 42 41 H 1.08002 * 120.40870 * 0.02562 * 14 13 11 43 42 H 1.08004 * 120.80457 * 180.24998 * 15 14 13 44 43 H 1.08000 * 119.63180 * 180.22893 * 22 16 15 45 44 H 1.08994 * 109.58574 * 173.14592 * 24 10 9 46 45 H 1.08998 * 109.58956 * 293.57342 * 24 10 9 47 46 H 1.09003 * 109.47391 * 175.40305 * 27 26 25 48 47 H 1.08999 * 109.47588 * 295.40915 * 27 26 25 49 48 H 1.09002 * 109.46679 * 55.40605 * 27 26 25 50 49 H 1.08999 * 109.47303 * 304.71986 * 28 26 25 51 50 H 1.09000 * 109.47405 * 64.72504 * 28 26 25 52 51 H 1.09004 * 109.47133 * 184.72375 * 28 26 25 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0620 1.4345 0.0000 4 8 2.0329 -0.7229 1.1433 5 6 4.5598 -1.6289 1.3942 6 6 5.5074 -2.4245 0.4934 7 6 6.8300 -2.6626 1.2256 8 6 7.4832 -1.3138 1.5432 9 7 6.5228 -0.4864 2.2860 10 6 6.8604 0.0619 3.4700 11 8 6.0180 0.6247 4.1412 12 6 8.2573 -0.0214 3.9529 13 6 8.5588 0.3651 5.2579 14 6 9.8662 0.2791 5.7017 15 6 10.8398 -0.1851 4.8141 16 6 12.2568 -0.2909 5.2408 17 7 13.2775 -0.7187 4.5048 18 7 14.3369 -0.6580 5.2371 19 7 14.0197 -0.2101 6.4015 20 7 12.7522 0.0237 6.4332 21 6 10.4606 -0.5539 3.5211 22 7 9.2080 -0.4631 3.1373 23 6 5.1854 -0.2730 1.7163 24 8 2.8275 -1.8609 -0.6588 25 6 2.0674 -0.7750 -1.2203 26 6 0.9090 -1.3108 -2.0640 27 6 2.9710 0.1237 -2.0670 28 1 -0.3633 0.5006 0.8974 29 1 -0.3633 0.5269 -0.8823 30 1 -0.3634 -1.0276 -0.0153 31 1 3.1518 1.4179 -0.0151 32 1 1.6944 1.9585 -0.8822 33 1 1.7190 1.9492 0.8976 34 1 4.3909 -2.1790 2.3200 35 1 5.6950 -1.8632 -0.4219 36 1 5.0524 -3.3832 0.2446 37 1 7.4957 -3.2492 0.5927 38 1 6.6407 -3.2025 2.1535 39 1 7.7562 -0.8124 0.6147 40 1 8.3754 -1.4712 2.1494 41 1 7.7805 0.7231 5.9156 42 1 10.1285 0.5676 6.7089 43 1 11.2060 -0.9174 2.8292 44 1 4.5609 0.2540 2.4376 45 1 5.2671 0.3150 0.8022 46 1 0.2982 -0.4782 -2.4131 47 1 1.3051 -1.8553 -2.9212 48 1 0.2983 -1.9808 -1.4588 49 1 3.8126 0.4642 -1.4639 50 1 3.3420 -0.4382 -2.9242 51 1 2.4020 0.9854 -2.4161 There are 72 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 72 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 REAL300019974264.mol2 52 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 21:02:12 Heat of formation + Delta-G solvation = 131.445758 kcal Electronic energy + Delta-G solvation = -36309.313331 eV Core-core repulsion = 31479.311656 eV Total energy + Delta-G solvation = -4830.001675 eV No. of doubly occupied orbitals = 72 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 372.205 amu Computer time = 10.27 seconds Orbital eigenvalues (eV) -43.47800 -42.18853 -40.54180 -39.14598 -38.78326 -34.99512 -33.95927 -33.79447 -33.32662 -32.90136 -32.30150 -31.62212 -30.67660 -29.94530 -29.57103 -27.43547 -26.46581 -25.52524 -25.02376 -24.08982 -22.99829 -22.79690 -22.60504 -21.95149 -20.87473 -18.71412 -18.57338 -18.14678 -17.55639 -16.93909 -16.74220 -16.58645 -16.54480 -16.30989 -16.13269 -15.90211 -15.46764 -15.34453 -15.21410 -14.87153 -14.63037 -14.48181 -14.33830 -14.24333 -14.15276 -13.80283 -13.61170 -13.46570 -13.30230 -13.19207 -13.00977 -12.91089 -12.74022 -12.43863 -12.35283 -12.28666 -12.18643 -12.12479 -11.83855 -11.76125 -11.67929 -11.52911 -11.45398 -10.90344 -10.87413 -10.76338 -10.31406 -10.17503 -9.87246 -9.57586 -9.49307 -9.15797 -5.50081 -2.21539 -0.72406 0.05715 1.24243 1.42702 2.00070 2.10249 2.68253 2.74322 2.83692 2.94308 3.22125 3.24066 3.46470 3.68638 3.72883 3.76673 3.81594 3.83679 3.98348 4.00453 4.08186 4.13006 4.17274 4.25396 4.35662 4.39131 4.51062 4.58660 4.60578 4.61032 4.62601 4.66969 4.74287 4.76102 4.79763 4.81322 4.82112 4.86270 5.01027 5.02896 5.03312 5.11227 5.12798 5.17646 5.20374 5.33072 5.40989 5.42711 5.59126 5.61684 5.65722 5.81577 6.06179 6.08561 6.36835 6.64205 6.70560 8.81984 Molecular weight = 372.20amu Principal moments of inertia in cm(-1) A = 0.022789 B = 0.001872 C = 0.001796 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1228.386835 B =14953.569646 C =15590.165088 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.145 4.145 2 C 0.140 3.860 3 C -0.147 4.147 4 O -0.634 6.634 5 C 0.346 3.654 6 C -0.154 4.154 7 C -0.101 4.101 8 C 0.045 3.955 9 N -0.575 5.575 10 C 0.589 3.411 11 O -0.542 6.542 12 C 0.058 3.942 13 C -0.091 4.091 14 C -0.059 4.059 15 C -0.003 4.003 16 C 0.083 3.917 17 N -0.373 5.373 18 N -0.206 5.206 19 N -0.208 5.208 20 N -0.382 5.382 21 C 0.125 3.875 22 N -0.428 5.428 23 C 0.069 3.931 24 O -0.609 6.609 25 C 0.138 3.862 26 C -0.144 4.144 27 C -0.146 4.146 28 H 0.054 0.946 29 H 0.081 0.919 30 H 0.046 0.954 31 H 0.058 0.942 32 H 0.079 0.921 33 H 0.054 0.946 34 H 0.157 0.843 35 H 0.112 0.888 36 H 0.114 0.886 37 H 0.147 0.853 38 H 0.089 0.911 39 H 0.100 0.900 40 H 0.164 0.836 41 H 0.167 0.833 42 H 0.148 0.852 43 H 0.181 0.819 44 H 0.110 0.890 45 H 0.115 0.885 46 H 0.078 0.922 47 H 0.061 0.939 48 H 0.043 0.957 49 H 0.057 0.943 50 H 0.063 0.937 51 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -20.628 -1.512 -15.603 25.909 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 C -0.202 4.202 2 C 0.082 3.918 3 C -0.205 4.205 4 O -0.574 6.574 5 C 0.321 3.679 6 C -0.191 4.191 7 C -0.139 4.139 8 C -0.075 4.075 9 N -0.309 5.309 10 C 0.378 3.622 11 O -0.418 6.418 12 C -0.079 4.079 13 C -0.112 4.112 14 C -0.087 4.087 15 C -0.009 4.009 16 C -0.196 4.196 17 N -0.238 5.238 18 N -0.197 5.197 19 N -0.199 5.199 20 N -0.247 5.247 21 C -0.036 4.036 22 N -0.139 5.139 23 C -0.052 4.052 24 O -0.548 6.548 25 C 0.080 3.920 26 C -0.201 4.201 27 C -0.203 4.203 28 H 0.073 0.927 29 H 0.099 0.901 30 H 0.066 0.934 31 H 0.077 0.923 32 H 0.098 0.902 33 H 0.073 0.927 34 H 0.174 0.826 35 H 0.131 0.869 36 H 0.133 0.867 37 H 0.165 0.835 38 H 0.108 0.892 39 H 0.118 0.882 40 H 0.180 0.820 41 H 0.184 0.816 42 H 0.165 0.835 43 H 0.198 0.802 44 H 0.128 0.872 45 H 0.133 0.867 46 H 0.097 0.903 47 H 0.080 0.920 48 H 0.063 0.937 49 H 0.076 0.924 50 H 0.081 0.919 51 H 0.094 0.906 Dipole moment (debyes) X Y Z Total from point charges -19.871 -1.896 -15.330 25.169 hybrid contribution -1.063 0.521 0.574 1.316 sum -20.934 -1.375 -14.756 25.649 Atomic orbital electron populations 1.22421 0.94278 1.01554 1.01950 1.23205 0.91717 0.89282 0.87549 1.22489 1.01628 0.94256 1.02077 1.94945 1.74870 1.60661 1.26885 1.32933 0.50665 0.97083 0.87212 1.22921 0.91773 1.03298 1.01149 1.22559 0.90188 0.98395 1.02748 1.23751 0.93688 0.89694 1.00347 1.48221 1.10154 1.51762 1.20744 1.17903 0.86386 0.77981 0.79969 1.90844 1.50438 1.44517 1.56016 1.20811 0.92799 1.01939 0.92373 1.22025 0.96630 0.96828 0.95698 1.21715 0.91422 0.94999 1.00543 1.18860 0.87864 0.98159 0.95987 1.24251 0.96080 1.08528 0.90780 1.74818 0.96493 1.22456 1.30081 1.77930 1.22208 1.20033 0.99520 1.77947 1.06521 1.18580 1.16899 1.74844 1.03863 1.23369 1.22628 1.22990 0.92597 0.95006 0.93010 1.67362 1.00149 1.12815 1.33543 1.22104 0.84138 0.95750 1.03214 1.94862 1.70458 1.42223 1.47261 1.23182 0.92530 0.90745 0.85535 1.22418 0.98108 1.01221 0.98388 1.22476 0.99511 0.99712 0.98587 0.92686 0.90054 0.93447 0.92263 0.90212 0.92716 0.82592 0.86929 0.86739 0.83485 0.89244 0.88166 0.82023 0.81597 0.83453 0.80177 0.87213 0.86690 0.90296 0.91997 0.93743 0.92379 0.91851 0.90565 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 82. 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 C -0.14 -3.44 7.78 71.98 0.56 -2.88 16 2 C 0.14 3.77 1.57 -10.38 -0.02 3.76 16 3 C -0.15 -3.08 7.79 71.98 0.56 -2.52 16 4 O -0.63 -22.16 14.24 -125.77 -1.79 -23.95 16 5 C 0.35 4.75 6.60 30.53 0.20 4.95 16 6 C -0.15 -1.14 5.19 30.62 0.16 -0.98 16 7 C -0.10 -0.38 6.08 30.67 0.19 -0.19 16 8 C 0.05 0.41 5.88 86.36 0.51 0.91 16 9 N -0.57 -8.19 2.98 -822.94 -2.45 -10.64 16 10 C 0.59 12.42 7.65 86.84 0.66 13.09 16 11 O -0.54 -14.55 15.78 -3.82 -0.06 -14.61 16 12 C 0.06 1.32 6.58 41.87 0.28 1.60 16 13 C -0.09 -2.22 9.61 22.58 0.22 -2.00 16 14 C -0.06 -1.77 9.82 22.64 0.22 -1.55 16 15 C 0.00 -0.11 5.90 -19.88 -0.12 -0.23 16 16 C 0.08 3.99 7.94 137.37 1.09 5.09 16 17 N -0.37 -19.57 12.17 -52.26 -0.64 -20.21 16 18 N -0.21 -11.80 13.45 37.02 0.50 -11.30 16 19 N -0.21 -12.07 13.45 37.02 0.50 -11.57 16 20 N -0.38 -20.56 12.22 -52.26 -0.64 -21.20 16 21 C 0.13 3.49 10.87 85.12 0.92 4.42 16 22 N -0.43 -9.37 6.10 -184.13 -1.12 -10.49 16 23 C 0.07 0.98 6.42 86.22 0.55 1.54 16 24 O -0.61 -19.13 13.65 -125.77 -1.72 -20.85 16 25 C 0.14 3.52 1.56 -10.38 -0.02 3.50 16 26 C -0.14 -3.18 7.78 71.98 0.56 -2.62 16 27 C -0.15 -2.70 7.78 71.98 0.56 -2.14 16 28 H 0.05 1.32 8.14 -2.39 -0.02 1.30 16 29 H 0.08 1.41 7.00 -2.39 -0.02 1.39 16 30 H 0.05 1.24 6.61 -2.38 -0.02 1.23 16 31 H 0.06 1.18 6.62 -2.38 -0.02 1.16 16 32 H 0.08 1.23 7.01 -2.39 -0.02 1.22 16 33 H 0.05 1.20 8.14 -2.38 -0.02 1.18 16 34 H 0.16 1.63 8.14 -2.38 -0.02 1.61 16 35 H 0.11 0.84 8.14 -2.39 -0.02 0.82 16 36 H 0.11 0.94 8.14 -2.39 -0.02 0.92 16 37 H 0.15 -0.10 8.14 -2.39 -0.02 -0.12 16 38 H 0.09 0.29 8.14 -2.39 -0.02 0.27 16 39 H 0.10 0.67 8.14 -2.39 -0.02 0.65 16 40 H 0.16 2.03 4.01 -67.69 -0.27 1.76 16 41 H 0.17 3.50 7.66 -2.91 -0.02 3.47 16 42 H 0.15 4.53 7.95 -2.91 -0.02 4.51 16 43 H 0.18 4.85 7.89 -2.91 -0.02 4.83 16 44 H 0.11 2.14 7.00 -2.39 -0.02 2.12 16 45 H 0.12 1.41 8.14 -2.39 -0.02 1.39 16 46 H 0.08 1.30 6.90 -2.39 -0.02 1.28 16 47 H 0.06 1.29 8.14 -2.39 -0.02 1.27 16 48 H 0.04 1.12 6.72 -2.39 -0.02 1.11 16 49 H 0.06 1.04 6.73 -2.39 -0.02 1.02 16 50 H 0.06 1.12 8.14 -2.39 -0.02 1.10 16 51 H 0.08 1.09 6.91 -2.38 -0.02 1.07 16 Total: -1.00 -83.50 405.41 -1.03 -84.53 By element: Atomic # 1 Polarization: 37.26 SS G_CDS: -0.70 Total: 36.56 kcal Atomic # 6 Polarization: 16.64 SS G_CDS: 7.09 Total: 23.73 kcal Atomic # 7 Polarization: -81.55 SS G_CDS: -3.85 Total: -85.41 kcal Atomic # 8 Polarization: -55.84 SS G_CDS: -3.57 Total: -59.41 kcal Total: -83.50 -1.03 -84.53 kcal The number of atoms in the molecule is 51 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. REAL300019974264.mol2 52 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 215.975 kcal (2) G-P(sol) polarization free energy of solvation -83.503 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 132.473 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.027 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -84.530 kcal (6) G-S(sol) free energy of system = (1) + (5) 131.446 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.27 seconds