Wall clock time and date at job start Mon Jan 13 2020 22:50:44 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 1.22446 * 1 3 3 O 1.22452 * 119.99635 * 2 1 4 4 C 1.46528 * 120.00360 * 180.02562 * 2 1 3 5 5 C 1.37965 * 125.79945 * 359.97438 * 4 2 1 6 6 C 1.39705 * 106.87354 * 180.02562 * 5 4 2 7 7 C 1.38133 * 106.86867 * 0.02562 * 6 5 4 8 8 C 1.46436 * 125.79393 * 179.97438 * 7 6 5 9 9 C 1.35163 * 119.99961 * 179.97438 * 8 7 6 10 10 C 1.46506 * 119.99999 * 179.97438 * 9 8 7 11 11 O 1.21682 * 120.00135 * 359.97438 * 10 9 8 12 12 N 1.34777 * 119.99873 * 180.02562 * 10 9 8 13 13 C 1.47125 * 125.59040 * 0.02562 * 12 10 9 14 14 C 1.54582 * 107.35957 * 180.93959 * 13 12 10 15 15 C 1.53748 * 102.74906 * 20.84620 * 14 13 12 16 16 C 1.52313 * 116.26463 * 197.34496 * 15 14 13 17 17 C 1.54056 * 86.61102 * 216.60490 * 16 15 14 18 18 C 1.52998 * 113.63565 * 138.95735 * 17 16 15 19 Xx 1.56995 * 109.47074 * 87.16279 * 18 17 16 20 19 O 1.42000 * 120.00152 * 0.02562 * 19 18 17 21 20 O 1.41999 * 119.99976 * 179.97438 * 19 18 17 22 21 C 1.52307 * 116.25578 * 95.00160 * 15 14 13 23 22 C 1.47701 * 125.59116 * 179.71590 * 12 10 9 24 23 O 1.34492 * 108.40673 * 0.22547 * 7 6 5 25 24 H 1.08000 * 126.56177 * 0.03195 * 5 4 2 26 25 H 1.07998 * 126.56551 * 179.97438 * 6 5 4 27 26 H 1.07995 * 120.00092 * 359.71864 * 8 7 6 28 27 H 1.08004 * 119.99453 * 359.97438 * 9 8 7 29 28 H 1.09002 * 109.87239 * 300.38874 * 13 12 10 30 29 H 1.09013 * 109.86855 * 61.49817 * 13 12 10 31 30 H 1.09006 * 110.75849 * 139.16190 * 14 13 12 32 31 H 1.09002 * 110.75914 * 262.34543 * 14 13 12 33 32 H 1.08996 * 113.68929 * 331.03430 * 16 15 14 34 33 H 1.08999 * 113.68711 * 102.17630 * 16 15 14 35 34 H 1.09000 * 113.56743 * 269.70287 * 17 16 15 36 35 H 1.08999 * 109.47043 * 207.16683 * 18 17 16 37 36 H 1.09003 * 109.47038 * 327.16195 * 18 17 16 38 37 H 0.96704 * 114.00194 * 180.02562 * 20 19 18 39 38 H 0.96699 * 113.99977 * 180.02562 * 21 19 18 40 39 H 1.08996 * 113.69334 * 257.82927 * 22 15 14 41 40 H 1.09002 * 113.69086 * 28.97845 * 22 15 14 42 41 H 1.09000 * 110.39658 * 276.23061 * 23 12 10 43 42 H 1.09000 * 110.39912 * 38.63804 * 23 12 10 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 1.2245 0.0000 0.0000 3 8 1.8367 1.0605 0.0000 4 6 1.9572 -1.2689 -0.0006 5 6 1.3917 -2.5274 -0.0006 6 6 2.4449 -3.4452 -0.0006 7 6 3.6156 -2.7120 0.0000 8 6 4.9719 -3.2640 0.0007 9 6 6.0391 -2.4345 0.0008 10 6 7.3961 -2.9868 0.0021 11 8 7.5624 -4.1922 0.0036 12 7 8.4602 -2.1597 0.0027 13 6 8.4021 -0.6896 0.0027 14 6 9.8579 -0.1704 -0.0207 15 6 10.6396 -1.3768 -0.5660 16 6 12.1460 -1.3614 -0.3409 17 6 12.2684 -2.0132 -1.7314 18 6 13.4186 -1.4547 -2.5715 19 8 14.7165 -3.2940 -1.2897 20 8 15.9479 -1.9052 -2.9034 21 6 10.9007 -1.3880 -2.0665 22 6 9.8760 -2.5804 0.0100 23 8 3.2981 -1.4051 0.0054 24 1 0.3367 -2.7586 -0.0008 25 1 2.3601 -4.5219 -0.0003 26 1 5.1195 -4.3338 0.0054 27 1 5.8914 -1.3646 -0.0001 28 1 7.8697 -0.3398 -0.8819 29 1 7.8981 -0.3387 0.9034 30 1 9.9522 0.6853 -0.6894 31 1 10.1922 0.0879 0.9841 32 1 12.5707 -0.3590 -0.2881 33 1 12.4733 -2.0057 0.4751 34 1 12.2546 -3.1027 -1.7048 35 1 13.1825 -1.5651 -3.6298 36 1 13.5593 -0.3991 -2.3388 37 1 15.5744 -3.7195 -1.1552 38 1 16.7044 -2.4453 -2.6368 39 1 10.2392 -2.0534 -2.6212 40 1 10.9700 -0.3932 -2.5065 41 1 10.2046 -2.7906 1.0278 42 1 10.0153 -3.4563 -0.6237 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850869.mol2 43 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 22:50:44 Heat of formation + Delta-G solvation = -72.786427 kcal Electronic energy + Delta-G solvation = -27874.504929 eV Core-core repulsion = 23440.870436 eV Total energy + Delta-G solvation = -4433.634493 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.149 amu Computer time = 1.29 seconds Orbital eigenvalues (eV) -43.43401 -42.01411 -40.30452 -39.56571 -37.24714 -35.34412 -34.95567 -33.90489 -32.82411 -32.32750 -32.18403 -30.50107 -30.03352 -27.88935 -27.03214 -25.49674 -24.32532 -22.84281 -22.05181 -21.76126 -20.89348 -19.89357 -19.60353 -18.61898 -17.82324 -17.36893 -17.26611 -16.83128 -16.48488 -16.27454 -16.00452 -15.55195 -15.50238 -15.46863 -15.20991 -15.01424 -14.74617 -14.36296 -14.18371 -14.03559 -13.99991 -13.66228 -13.52534 -13.43841 -13.30546 -13.11268 -12.73930 -12.13576 -11.86800 -11.67683 -11.44630 -11.34183 -11.20112 -10.95015 -10.90888 -10.83016 -10.73372 -10.59981 -10.35173 -9.91756 -9.80938 -9.07186 -6.32547 -1.87044 -0.64160 0.71239 1.52643 1.74060 1.86436 2.21651 2.78145 3.03338 3.10999 3.15620 3.23800 3.35320 3.44002 3.56463 3.73668 3.82636 3.89100 3.91069 3.93566 4.08469 4.18696 4.26175 4.39641 4.51140 4.60166 4.60666 4.66505 4.69329 4.72212 4.81193 4.84776 4.89575 4.94559 5.02037 5.02737 5.08729 5.19875 5.24536 5.32938 5.47027 5.97946 6.30497 6.60101 6.78998 6.95539 7.47280 7.93238 Molecular weight = 321.15amu Principal moments of inertia in cm(-1) A = 0.025250 B = 0.002201 C = 0.002091 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1108.656740 B =12720.704413 C =13389.828905 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.690 6.690 2 C 0.545 3.455 3 O -0.709 6.709 4 C -0.088 4.088 5 C -0.170 4.170 6 C -0.157 4.157 7 C -0.032 4.032 8 C 0.025 3.975 9 C -0.207 4.207 10 C 0.568 3.432 11 O -0.580 6.580 12 N -0.612 5.612 13 C 0.083 3.917 14 C -0.103 4.103 15 C -0.091 4.091 16 C -0.109 4.109 17 C -0.174 4.174 18 C 0.403 3.597 19 O -0.749 6.749 20 O -0.801 6.801 21 C -0.069 4.069 22 C 0.122 3.878 23 O -0.161 6.161 24 H 0.163 0.837 25 H 0.203 0.797 26 H 0.180 0.820 27 H 0.131 0.869 28 H 0.080 0.920 29 H 0.068 0.932 30 H 0.122 0.878 31 H 0.092 0.908 32 H 0.132 0.868 33 H 0.067 0.933 34 H 0.119 0.881 35 H 0.180 0.820 36 H 0.189 0.811 37 H 0.324 0.676 38 H 0.323 0.677 39 H 0.094 0.906 40 H 0.150 0.850 41 H 0.070 0.930 42 H 0.070 0.930 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.530 -3.748 -4.154 25.160 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 -0.607 6.607 2 C 0.383 3.617 3 O -0.626 6.626 4 C -0.141 4.141 5 C -0.190 4.190 6 C -0.176 4.176 7 C -0.082 4.082 8 C 0.006 3.994 9 C -0.228 4.228 10 C 0.360 3.640 11 O -0.462 6.462 12 N -0.344 5.344 13 C -0.039 4.039 14 C -0.141 4.141 15 C -0.092 4.092 16 C -0.146 4.146 17 C -0.191 4.191 18 C 0.365 3.635 19 O -0.581 6.581 20 O -0.633 6.633 21 C -0.105 4.105 22 C 0.000 4.000 23 O -0.057 6.057 24 H 0.181 0.819 25 H 0.220 0.780 26 H 0.197 0.803 27 H 0.149 0.851 28 H 0.099 0.901 29 H 0.086 0.914 30 H 0.141 0.859 31 H 0.110 0.890 32 H 0.150 0.850 33 H 0.086 0.914 34 H 0.136 0.864 35 H 0.197 0.803 36 H 0.206 0.794 37 H 0.158 0.842 38 H 0.156 0.844 39 H 0.112 0.888 40 H 0.168 0.832 41 H 0.088 0.912 42 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges 23.235 -2.988 -4.474 23.850 hybrid contribution 1.027 -1.340 0.709 1.831 sum 24.262 -4.327 -3.765 24.931 Atomic orbital electron populations 1.90794 1.16758 1.89922 1.63248 1.16055 0.85287 0.84152 0.76256 1.90758 1.74143 1.35343 1.62395 1.25441 0.79945 1.00572 1.08191 1.22413 1.01783 0.90350 1.04421 1.22562 0.89010 1.01906 1.04096 1.21829 0.96342 0.80715 1.09339 1.21649 0.84965 1.00777 0.92014 1.23020 0.91716 1.01115 1.06899 1.17843 0.84782 0.85234 0.76153 1.90789 1.86909 1.15661 1.52855 1.48418 1.05811 1.08117 1.72052 1.22480 1.00516 0.77942 1.02935 1.22518 0.90235 0.97167 1.04143 1.21815 0.95565 0.95138 0.96692 1.23014 0.92584 1.03159 0.95857 1.24138 0.91207 1.04717 0.99076 1.32981 0.43530 0.84554 1.02449 1.93409 1.27356 1.64038 1.73285 1.93361 1.36167 1.61043 1.72735 1.23120 0.87432 1.04314 0.95681 1.21980 0.79154 0.97526 1.01332 1.84106 1.24252 1.27703 1.69597 0.81905 0.78000 0.80291 0.85098 0.90139 0.91392 0.85927 0.88977 0.84988 0.91430 0.86360 0.80260 0.79378 0.84214 0.84418 0.88784 0.83242 0.91211 0.91176 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 -0.69 -48.87 17.77 17.28 0.31 -48.57 16 2 C 0.55 36.71 8.03 69.98 0.56 37.27 16 3 O -0.71 -51.53 18.01 20.26 0.36 -51.17 16 4 C -0.09 -4.77 7.17 24.37 0.17 -4.60 16 5 C -0.17 -7.38 10.64 22.56 0.24 -7.14 16 6 C -0.16 -5.26 10.88 22.60 0.25 -5.01 16 7 C -0.03 -1.14 7.02 24.38 0.17 -0.97 16 8 C 0.03 0.71 9.64 23.70 0.23 0.94 16 9 C -0.21 -5.58 9.20 23.72 0.22 -5.36 16 10 C 0.57 14.54 7.78 86.40 0.67 15.21 16 11 O -0.58 -18.32 16.51 -4.29 -0.07 -18.39 16 12 N -0.61 -10.93 3.34 -817.51 -2.73 -13.66 16 13 C 0.08 0.97 6.06 86.80 0.53 1.50 16 14 C -0.10 -0.30 6.34 31.38 0.20 -0.10 16 15 C -0.09 -0.31 0.92 -52.16 -0.05 -0.36 16 16 C -0.11 -0.24 7.01 30.72 0.22 -0.02 16 17 C -0.17 -0.23 3.22 -10.11 -0.03 -0.26 16 18 C 0.40 -0.21 9.53 71.98 0.69 0.48 16 19 O -0.75 -20.67 16.53 -127.47 -2.11 -22.78 16 20 O -0.80 -23.88 17.78 -127.47 -2.27 -26.15 16 21 C -0.07 0.18 6.96 30.72 0.21 0.39 16 22 C 0.12 1.62 6.18 86.40 0.53 2.16 16 23 O -0.16 -7.67 10.28 -3.69 -0.04 -7.71 16 24 H 0.16 6.64 8.06 -2.91 -0.02 6.61 16 25 H 0.20 4.56 8.06 -2.91 -0.02 4.54 16 26 H 0.18 4.22 7.53 -2.91 -0.02 4.20 16 27 H 0.13 3.61 7.09 -2.91 -0.02 3.59 16 28 H 0.08 0.91 8.14 -2.39 -0.02 0.89 16 29 H 0.07 0.94 8.14 -2.38 -0.02 0.92 16 30 H 0.12 -0.37 7.99 -2.38 -0.02 -0.39 16 31 H 0.09 0.25 8.14 -2.39 -0.02 0.23 16 32 H 0.13 -0.50 7.90 -2.39 -0.02 -0.52 16 33 H 0.07 0.57 8.12 -2.39 -0.02 0.55 16 34 H 0.12 1.01 7.73 -2.39 -0.02 0.99 16 35 H 0.18 -1.53 8.14 -2.39 -0.02 -1.55 16 36 H 0.19 -1.90 7.85 -2.39 -0.02 -1.92 16 37 H 0.32 8.68 8.90 -74.05 -0.66 8.02 16 38 H 0.32 9.12 8.90 -74.06 -0.66 8.46 16 39 H 0.09 0.03 8.13 -2.39 -0.02 0.01 16 40 H 0.15 -1.63 8.01 -2.39 -0.02 -1.65 16 41 H 0.07 1.04 8.14 -2.39 -0.02 1.02 16 42 H 0.07 1.12 8.00 -2.39 -0.02 1.10 16 Total: -1.00 -115.81 369.80 -3.39 -119.20 By element: Atomic # 1 Polarization: 36.75 SS G_CDS: -1.66 Total: 35.09 kcal Atomic # 6 Polarization: 29.32 SS G_CDS: 4.81 Total: 34.13 kcal Atomic # 7 Polarization: -10.93 SS G_CDS: -2.73 Total: -13.66 kcal Atomic # 8 Polarization: -170.95 SS G_CDS: -3.81 Total: -174.76 kcal Total: -115.81 -3.39 -119.20 kcal The number of atoms in the molecule is 42 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. REAL300009850869.mol2 43 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 46.409 kcal (2) G-P(sol) polarization free energy of solvation -115.805 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -69.396 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.390 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.196 kcal (6) G-S(sol) free energy of system = (1) + (5) -72.786 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.29 seconds