Wall clock time and date at job start Mon Jan 13 2020 22:03:59 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 1.22445 * 1 3 3 O 1.22446 * 120.00019 * 2 1 4 4 C 1.46529 * 120.00196 * 179.97438 * 2 1 3 5 5 C 1.37967 * 125.79634 * 359.97438 * 4 2 1 6 6 C 1.39711 * 106.87116 * 180.02562 * 5 4 2 7 7 C 1.38136 * 106.86727 * 0.02562 * 6 5 4 8 8 C 1.46442 * 125.79276 * 179.97438 * 7 6 5 9 9 C 1.35155 * 119.99692 * 179.97438 * 8 7 6 10 10 C 1.46504 * 119.99604 * 179.97438 * 9 8 7 11 11 O 1.21689 * 120.00481 * 4.97854 * 10 9 8 12 12 N 1.34782 * 119.99693 * 184.97080 * 10 9 8 13 13 C 1.47598 * 118.64305 * 174.78711 * 12 10 9 14 14 C 1.53950 * 112.07729 * 222.15556 * 13 12 10 15 15 C 1.50686 * 110.19775 * 40.57199 * 14 13 12 16 16 C 1.52565 * 109.34491 * 268.10464 * 15 14 13 17 Xx 1.57005 * 108.51460 * 206.23368 * 16 15 14 18 17 O 1.41994 * 120.00349 * 235.23789 * 17 16 15 19 18 O 1.42005 * 119.99408 * 55.23612 * 17 16 15 20 19 C 1.47098 * 114.32445 * 84.98143 * 16 15 14 21 20 C 1.44577 * 118.64417 * 354.77266 * 12 10 9 22 21 O 1.34498 * 108.40823 * 0.26243 * 7 6 5 23 22 H 1.07998 * 126.56291 * 0.03215 * 5 4 2 24 23 H 1.07996 * 126.56725 * 179.97438 * 6 5 4 25 24 H 1.08002 * 119.99779 * 0.02562 * 8 7 6 26 25 H 1.08003 * 120.00060 * 0.02562 * 9 8 7 27 26 H 1.09007 * 108.94784 * 342.80156 * 13 12 10 28 27 H 1.08996 * 108.94673 * 101.51301 * 13 12 10 29 28 H 1.09000 * 109.37002 * 160.71075 * 14 13 12 30 29 H 1.09000 * 109.36690 * 280.33148 * 14 13 12 31 30 H 1.09001 * 109.51983 * 148.13133 * 15 14 13 32 31 H 1.09001 * 109.49284 * 28.06350 * 15 14 13 33 32 H 1.09005 * 108.39244 * 323.81553 * 16 15 14 34 33 H 0.96695 * 114.00292 * 179.97438 * 18 17 16 35 34 H 0.96704 * 113.99158 * 180.02562 * 19 17 16 36 35 H 1.09005 * 109.32599 * 176.93744 * 20 16 15 37 36 H 1.08997 * 109.32511 * 57.45918 * 20 16 15 38 37 H 1.08998 * 109.44886 * 209.32951 * 21 12 10 39 38 H 1.09000 * 109.44623 * 329.27720 * 21 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 1.2244 0.0000 0.0000 3 8 1.8367 1.0604 0.0000 4 6 1.9571 -1.2690 0.0006 5 6 1.3915 -2.5274 0.0016 6 6 2.4448 -3.4453 0.0024 7 6 3.6155 -2.7121 0.0024 8 6 4.9718 -3.2641 0.0037 9 6 6.0390 -2.4347 0.0030 10 6 7.3959 -2.9870 0.0048 11 8 7.5638 -4.1890 -0.0845 12 7 8.4584 -2.1638 0.1053 13 6 9.8048 -2.7573 0.2216 14 6 10.6704 -2.0281 1.2652 15 6 9.8429 -1.6789 2.4751 16 6 9.2612 -0.2791 2.3027 17 8 7.7124 0.8089 4.0714 18 8 10.0653 0.4105 4.6667 19 6 8.0031 -0.2352 1.5417 20 6 8.2322 -0.7359 0.0943 21 8 3.2980 -1.4051 0.0075 22 1 0.3366 -2.7586 0.0017 23 1 2.3599 -4.5219 0.0037 24 1 5.1194 -4.3340 0.0043 25 1 5.8914 -1.3648 0.0020 26 1 9.7066 -3.8034 0.5119 27 1 10.2998 -2.7045 -0.7480 28 1 11.4941 -2.6749 1.5672 29 1 11.0725 -1.1148 0.8267 30 1 10.4709 -1.7046 3.3656 31 1 9.0317 -2.3993 2.5812 32 1 9.9980 0.3387 1.7892 33 1 7.6519 1.1670 4.9676 34 1 9.8114 0.8014 5.5140 35 1 7.6335 0.7899 1.5146 36 1 7.2638 -0.8698 2.0303 37 1 9.1018 -0.2340 -0.3300 38 1 7.3532 -0.5123 -0.5101 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850731.mol2 39 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 22:03:59 Heat of formation + Delta-G solvation = -104.856352 kcal Electronic energy + Delta-G solvation = -25687.145673 eV Core-core repulsion = 21535.884283 eV Total energy + Delta-G solvation = -4151.261390 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.133 amu Computer time = 0.82 seconds Orbital eigenvalues (eV) -43.44479 -41.73980 -39.58789 -39.09531 -35.39872 -35.33119 -35.03527 -34.06961 -33.81686 -32.77913 -32.21698 -30.22215 -28.25944 -26.66587 -25.69441 -23.55617 -22.64294 -21.88235 -21.49859 -20.85769 -19.80516 -18.85690 -17.95979 -17.55544 -17.35684 -16.94465 -16.39954 -16.06324 -15.93196 -15.82601 -15.58692 -15.49842 -15.17292 -14.87895 -14.62426 -14.33632 -14.19862 -14.08329 -14.00787 -13.48450 -13.41147 -13.28961 -12.83601 -12.61199 -12.23154 -12.06496 -11.67100 -11.16846 -10.95068 -10.91969 -10.86748 -10.74786 -10.61268 -10.36231 -10.09269 -9.88800 -9.09407 -6.35095 -1.96878 -0.66136 0.69287 1.49196 1.64691 1.79744 2.15448 2.62943 2.91557 3.07772 3.14418 3.17568 3.36096 3.59429 3.72029 3.77268 3.83835 3.89564 3.94467 4.05299 4.10087 4.22128 4.33870 4.47637 4.60574 4.65989 4.68255 4.77953 4.81803 4.88567 4.91554 4.93062 5.00583 5.10128 5.35023 5.46416 5.93079 5.99712 6.58235 6.75591 6.86717 7.46495 7.91885 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.014821 B = 0.004378 C = 0.003638 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1888.756457 B = 6394.723143 C = 7694.886660 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.691 6.691 2 C 0.544 3.456 3 O -0.710 6.710 4 C -0.088 4.088 5 C -0.172 4.172 6 C -0.156 4.156 7 C -0.035 4.035 8 C 0.030 3.970 9 C -0.226 4.226 10 C 0.560 3.440 11 O -0.556 6.556 12 N -0.608 5.608 13 C 0.099 3.901 14 C -0.106 4.106 15 C -0.169 4.169 16 C 0.398 3.602 17 O -0.782 6.782 18 O -0.773 6.773 19 C -0.214 4.214 20 C 0.143 3.857 21 O -0.161 6.161 22 H 0.162 0.838 23 H 0.204 0.796 24 H 0.183 0.817 25 H 0.135 0.865 26 H 0.086 0.914 27 H 0.110 0.890 28 H 0.139 0.861 29 H 0.121 0.879 30 H 0.124 0.876 31 H 0.084 0.916 32 H 0.189 0.811 33 H 0.318 0.682 34 H 0.322 0.678 35 H 0.124 0.876 36 H 0.083 0.917 37 H 0.159 0.841 38 H 0.128 0.872 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 27.027 -12.175 -4.875 30.041 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 -0.608 6.608 2 C 0.381 3.619 3 O -0.627 6.627 4 C -0.141 4.141 5 C -0.191 4.191 6 C -0.175 4.175 7 C -0.085 4.085 8 C 0.010 3.990 9 C -0.246 4.246 10 C 0.352 3.648 11 O -0.436 6.436 12 N -0.339 5.339 13 C -0.021 4.021 14 C -0.143 4.143 15 C -0.206 4.206 16 C 0.378 3.622 17 O -0.614 6.614 18 O -0.605 6.605 19 C -0.252 4.252 20 C 0.019 3.981 21 O -0.057 6.057 22 H 0.180 0.820 23 H 0.221 0.779 24 H 0.200 0.800 25 H 0.153 0.847 26 H 0.105 0.895 27 H 0.128 0.872 28 H 0.157 0.843 29 H 0.139 0.861 30 H 0.142 0.858 31 H 0.103 0.897 32 H 0.206 0.794 33 H 0.151 0.849 34 H 0.155 0.845 35 H 0.142 0.858 36 H 0.102 0.898 37 H 0.177 0.823 38 H 0.145 0.855 Dipole moment (debyes) X Y Z Total from point charges 27.440 -12.819 -6.385 30.952 hybrid contribution -1.376 1.053 2.328 2.902 sum 26.064 -11.767 -4.058 28.883 Atomic orbital electron populations 1.90790 1.16781 1.89951 1.63285 1.16086 0.85316 0.84232 0.76267 1.90764 1.74141 1.35427 1.62345 1.25407 0.80000 1.00526 1.08157 1.22421 1.01833 0.90384 1.04470 1.22578 0.89015 1.01916 1.03988 1.21923 0.96622 0.80658 1.09342 1.21716 0.84901 1.00973 0.91369 1.23266 0.92448 1.01434 1.07485 1.18172 0.85292 0.85878 0.75482 1.90808 1.86736 1.15753 1.50350 1.47820 1.07479 1.06390 1.72237 1.22328 0.79669 0.98799 1.01296 1.21794 0.97358 1.04734 0.90412 1.22390 1.03347 0.91092 1.03740 1.31395 0.98206 0.92750 0.39884 1.93476 1.49913 1.87285 1.30708 1.93408 1.46219 1.86014 1.34851 1.22868 0.98314 1.07863 0.96135 1.21938 1.08965 0.79975 0.87185 1.84102 1.24201 1.27813 1.69578 0.82008 0.77866 0.79981 0.84699 0.89524 0.87183 0.84318 0.86093 0.85847 0.89693 0.79409 0.84890 0.84458 0.85826 0.89818 0.82310 0.85458 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -49.99 17.77 17.28 0.31 -49.68 16 2 C 0.54 37.46 8.03 69.98 0.56 38.02 16 3 O -0.71 -52.91 18.01 20.28 0.37 -52.55 16 4 C -0.09 -4.83 7.17 24.37 0.17 -4.65 16 5 C -0.17 -7.57 10.64 22.56 0.24 -7.32 16 6 C -0.16 -5.22 10.88 22.60 0.25 -4.98 16 7 C -0.03 -1.24 7.02 24.38 0.17 -1.07 16 8 C 0.03 0.77 9.64 23.70 0.23 1.00 16 9 C -0.23 -5.22 8.50 23.72 0.20 -5.02 16 10 C 0.56 10.46 7.54 86.40 0.65 11.11 16 11 O -0.56 -13.33 15.56 -4.31 -0.07 -13.39 16 12 N -0.61 -5.62 2.24 -823.11 -1.84 -7.46 16 13 C 0.10 0.31 6.08 86.49 0.53 0.84 16 14 C -0.11 0.17 5.69 30.16 0.17 0.34 16 15 C -0.17 -1.45 5.39 29.70 0.16 -1.29 16 16 C 0.40 5.13 5.17 28.61 0.15 5.28 16 17 O -0.78 -32.53 16.57 -127.47 -2.11 -34.64 16 18 O -0.77 -27.81 17.03 -127.47 -2.17 -29.98 16 19 C -0.21 -3.03 4.33 29.39 0.13 -2.91 16 20 C 0.14 0.81 5.02 87.37 0.44 1.25 16 21 O -0.16 -7.75 10.28 -3.71 -0.04 -7.79 16 22 H 0.16 6.73 8.06 -2.91 -0.02 6.71 16 23 H 0.20 4.52 8.06 -2.91 -0.02 4.49 16 24 H 0.18 3.77 7.54 -2.91 -0.02 3.74 16 25 H 0.14 3.23 5.89 -2.91 -0.02 3.21 16 26 H 0.09 0.67 7.02 -2.38 -0.02 0.65 16 27 H 0.11 -0.14 8.14 -2.39 -0.02 -0.16 16 28 H 0.14 -0.66 8.14 -2.39 -0.02 -0.68 16 29 H 0.12 -0.99 7.31 -2.39 -0.02 -1.01 16 30 H 0.12 1.52 7.46 -2.39 -0.02 1.50 16 31 H 0.08 1.09 7.48 -2.39 -0.02 1.07 16 32 H 0.19 0.32 7.35 -2.38 -0.02 0.30 16 33 H 0.32 12.64 8.90 -74.06 -0.66 11.98 16 34 H 0.32 11.20 8.90 -74.05 -0.66 10.54 16 35 H 0.12 2.16 7.94 -2.38 -0.02 2.15 16 36 H 0.08 1.86 7.88 -2.39 -0.02 1.84 16 37 H 0.16 -0.82 8.06 -2.39 -0.02 -0.84 16 38 H 0.13 0.98 6.13 -2.39 -0.01 0.96 16 Total: -1.00 -115.33 328.82 -3.12 -118.44 By element: Atomic # 1 Polarization: 48.07 SS G_CDS: -1.60 Total: 46.47 kcal Atomic # 6 Polarization: 26.54 SS G_CDS: 4.05 Total: 30.58 kcal Atomic # 7 Polarization: -5.62 SS G_CDS: -1.84 Total: -7.46 kcal Atomic # 8 Polarization: -184.32 SS G_CDS: -3.72 Total: -188.03 kcal Total: -115.33 -3.12 -118.44 kcal The number of atoms in the molecule is 38 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. REAL300009850731.mol2 39 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 13.586 kcal (2) G-P(sol) polarization free energy of solvation -115.327 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -101.741 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.116 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -118.443 kcal (6) G-S(sol) free energy of system = (1) + (5) -104.856 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.82 seconds