Wall clock time and date at job start Mon Jan 13 2020 21:56:02 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 1.21929 * 1 3 3 O 1.21923 * 119.99666 * 2 1 4 4 C 1.50696 * 119.99772 * 179.97438 * 2 1 3 5 5 C 1.53002 * 109.47350 * 0.02562 * 4 2 1 6 6 C 1.53005 * 109.46961 * 179.97438 * 5 4 2 7 7 C 1.54479 * 110.37124 * 175.00060 * 6 5 4 8 8 C 1.54503 * 104.06498 * 142.81121 * 7 6 5 9 9 C 1.50702 * 110.51304 * 118.64201 * 8 7 6 10 10 O 1.21277 * 119.99589 * 0.02562 * 9 8 7 11 11 N 1.34775 * 119.99664 * 179.97438 * 9 8 7 12 12 C 1.39681 * 119.99532 * 185.09511 * 11 9 8 13 13 C 1.37843 * 119.64672 * 213.56607 * 12 11 9 14 14 C 1.40286 * 119.56038 * 179.77753 * 13 12 11 15 15 C 1.40773 * 120.96687 * 180.20237 * 14 13 12 16 16 C 1.35724 * 119.99253 * 180.25418 * 15 14 13 17 17 C 1.40461 * 120.84605 * 0.04575 * 16 15 14 18 Xx 1.57006 * 119.72157 * 179.97438 * 17 16 15 19 18 O 1.41993 * 120.00178 * 179.97438 * 18 17 16 20 19 O 1.42004 * 119.99552 * 359.97438 * 18 17 16 21 20 C 1.38436 * 120.56458 * 359.97321 * 17 16 15 22 21 C 1.40179 * 119.49724 * 0.02562 * 21 17 16 23 22 C 1.40754 * 120.98954 * 179.97438 * 22 21 17 24 23 C 1.35867 * 119.90734 * 180.02562 * 23 22 21 25 24 C 1.54482 * 104.06187 * 0.02562 * 8 7 6 26 25 O 1.44425 * 110.37212 * 290.38205 * 6 5 4 27 26 H 1.09005 * 109.47112 * 239.99982 * 4 2 1 28 27 H 1.09004 * 109.46700 * 120.00195 * 4 2 1 29 28 H 1.08997 * 109.46711 * 60.00007 * 5 4 2 30 29 H 1.08993 * 109.46899 * 299.99696 * 5 4 2 31 30 H 1.09004 * 110.41876 * 52.69077 * 6 5 4 32 31 H 1.08994 * 110.51057 * 24.16206 * 7 6 5 33 32 H 1.09006 * 110.62715 * 261.51358 * 7 6 5 34 33 H 1.08997 * 110.51554 * 241.22153 * 8 7 6 35 34 H 0.96998 * 120.00265 * 5.37832 * 11 9 8 36 35 H 1.07994 * 120.21690 * 0.02562 * 13 12 11 37 36 H 1.08002 * 119.99950 * 0.29922 * 15 14 13 38 37 H 1.08010 * 119.57440 * 180.02562 * 16 15 14 39 38 H 0.96704 * 114.00153 * 179.97438 * 19 18 17 40 39 H 0.96701 * 113.99755 * 179.97438 * 20 18 17 41 40 H 1.07999 * 120.25364 * 179.97438 * 21 17 16 42 41 H 1.08002 * 120.04725 * 0.04515 * 23 22 21 43 42 H 1.08000 * 119.56002 * 179.97438 * 24 23 22 44 43 H 1.08999 * 110.37753 * 94.85212 * 25 8 7 45 44 H 1.09005 * 110.37578 * 217.19164 * 25 8 7 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9785 -2.4680 0.0005 6 6 1.7435 -3.7931 0.0004 7 6 0.7630 -4.9801 0.1265 8 6 1.3746 -6.0704 -0.7815 9 6 1.7242 -7.2945 0.0250 10 8 1.5116 -7.3150 1.2188 11 7 2.2720 -8.3666 -0.5806 12 6 2.4977 -9.5388 0.1447 13 6 3.5876 -10.3274 -0.1558 14 6 3.8151 -11.5018 0.5769 15 6 4.9212 -12.3268 0.2980 16 6 5.1195 -13.4614 1.0159 17 6 4.2320 -13.8298 2.0404 18 8 3.5934 -15.5262 3.8911 19 8 5.6098 -15.9630 2.5523 20 6 3.1348 -13.0403 2.3389 21 6 2.9117 -11.8643 1.6094 22 6 1.8059 -11.0385 1.8861 23 6 1.6104 -9.9038 1.1649 24 6 2.6527 -5.4133 -1.3483 25 8 2.4033 -3.9926 -1.2687 26 1 2.5994 -1.3625 0.8906 27 1 2.5994 -1.3632 -0.8894 28 1 0.3522 -2.4104 -0.8898 29 1 0.3516 -2.4101 0.8902 30 1 2.4699 -3.8129 0.8130 31 1 -0.2272 -4.6971 -0.2304 32 1 0.7112 -5.3274 1.1584 33 1 0.6858 -6.3281 -1.5860 34 1 2.5133 -8.3229 -1.5191 35 1 4.2640 -10.0409 -0.9474 36 1 5.6122 -12.0564 -0.4868 37 1 5.9706 -14.0892 0.7964 38 1 3.8319 -16.3520 4.3341 39 1 5.6831 -16.7525 3.1058 40 1 2.4554 -13.3286 3.1274 41 1 1.1139 -11.3064 2.6709 42 1 0.7599 -9.2746 1.3817 43 1 3.5182 -5.6818 -0.7426 44 1 2.8061 -5.7136 -2.3849 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 REAL300009850708.mol2 45 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 21:56:02 Heat of formation + Delta-G solvation = -103.320861 kcal Electronic energy + Delta-G solvation = -30390.312776 eV Core-core repulsion = 25698.901930 eV Total energy + Delta-G solvation = -4691.410846 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 345.149 amu Computer time = 1.48 seconds Orbital eigenvalues (eV) -42.30468 -41.44082 -40.11776 -39.50006 -37.95219 -35.67070 -35.07238 -34.25229 -33.99772 -33.33297 -33.14918 -32.59526 -31.30659 -30.17589 -29.19084 -25.29871 -25.09636 -24.91491 -23.46136 -23.22288 -22.13303 -21.21123 -19.99140 -19.22160 -19.01200 -18.08623 -17.53654 -17.24545 -16.89590 -16.67511 -16.37268 -16.18644 -16.03822 -15.91256 -15.76104 -15.70603 -15.53339 -15.18261 -15.16606 -14.95840 -14.74013 -14.48190 -13.97830 -13.90893 -13.78161 -13.46535 -13.19689 -13.10999 -12.77932 -12.46340 -12.32107 -11.96883 -11.87202 -11.72784 -11.67350 -11.36796 -11.24346 -11.20504 -11.01955 -10.78413 -10.39085 -10.31055 -10.22820 -9.80265 -9.57593 -9.10103 -6.61253 -2.87103 -1.12279 -0.66769 0.49891 1.14134 1.56064 1.78793 2.62714 2.84827 2.89313 3.00970 3.08541 3.27048 3.27837 3.40491 3.57290 3.63527 3.65992 3.91282 3.93949 4.00642 4.15812 4.16156 4.19297 4.26287 4.35406 4.43767 4.44774 4.52904 4.57937 4.73142 4.73567 4.75185 4.78035 4.84766 4.90122 4.92773 4.98681 5.07217 5.08344 5.14784 5.20749 5.21497 5.37618 5.63725 5.88740 6.23393 6.38526 6.56759 6.93644 7.96972 8.28765 Molecular weight = 345.15amu Principal moments of inertia in cm(-1) A = 0.029184 B = 0.001702 C = 0.001673 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 959.205709 B =16442.842841 C =16728.365378 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.730 6.730 2 C 0.461 3.539 3 O -0.752 6.752 4 C -0.162 4.162 5 C -0.080 4.080 6 C 0.083 3.917 7 C -0.140 4.140 8 C -0.133 4.133 9 C 0.532 3.468 10 O -0.543 6.543 11 N -0.655 5.655 12 C 0.172 3.828 13 C -0.116 4.116 14 C -0.033 4.033 15 C -0.011 4.011 16 C -0.122 4.122 17 C 0.318 3.682 18 O -0.756 6.756 19 O -0.735 6.735 20 C -0.078 4.078 21 C -0.036 4.036 22 C -0.075 4.075 23 C -0.110 4.110 24 C 0.051 3.949 25 O -0.386 6.386 26 H 0.073 0.927 27 H 0.073 0.927 28 H 0.055 0.945 29 H 0.065 0.935 30 H 0.070 0.930 31 H 0.085 0.915 32 H 0.093 0.907 33 H 0.148 0.852 34 H 0.437 0.563 35 H 0.191 0.809 36 H 0.226 0.774 37 H 0.181 0.819 38 H 0.331 0.669 39 H 0.334 0.666 40 H 0.175 0.825 41 H 0.156 0.844 42 H 0.136 0.864 43 H 0.069 0.931 44 H 0.138 0.862 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.438 -33.838 -7.566 35.462 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 -0.648 6.648 2 C 0.301 3.699 3 O -0.672 6.672 4 C -0.201 4.201 5 C -0.118 4.118 6 C 0.025 3.975 7 C -0.178 4.178 8 C -0.154 4.154 9 C 0.320 3.680 10 O -0.419 6.419 11 N -0.302 5.302 12 C 0.076 3.924 13 C -0.136 4.136 14 C -0.034 4.034 15 C -0.028 4.028 16 C -0.139 4.139 17 C 0.313 3.687 18 O -0.587 6.587 19 O -0.567 6.567 20 C -0.095 4.095 21 C -0.037 4.037 22 C -0.094 4.094 23 C -0.129 4.129 24 C -0.026 4.026 25 O -0.306 6.306 26 H 0.091 0.909 27 H 0.091 0.909 28 H 0.074 0.926 29 H 0.084 0.916 30 H 0.088 0.912 31 H 0.104 0.896 32 H 0.111 0.889 33 H 0.165 0.835 34 H 0.278 0.722 35 H 0.208 0.792 36 H 0.243 0.757 37 H 0.198 0.802 38 H 0.166 0.834 39 H 0.168 0.832 40 H 0.192 0.808 41 H 0.174 0.826 42 H 0.153 0.847 43 H 0.087 0.913 44 H 0.156 0.844 Dipole moment (debyes) X Y Z Total from point charges 6.830 -31.953 -7.719 33.574 hybrid contribution 0.173 -2.079 1.752 2.724 sum 7.003 -34.031 -5.967 35.253 Atomic orbital electron populations 1.90542 1.19775 1.91724 1.62751 1.19519 0.86477 0.88937 0.74923 1.90561 1.74631 1.37994 1.63983 1.22145 0.99558 0.96175 1.02204 1.21189 0.96782 0.91656 1.02167 1.23022 0.93573 0.94381 0.86499 1.22966 0.99762 0.93026 1.02084 1.22730 1.00953 0.92248 0.99510 1.20689 0.75440 0.84220 0.87633 1.90746 1.52459 1.82098 1.16562 1.43421 1.61580 1.09879 1.15317 1.17995 0.93830 0.87030 0.93516 1.21212 0.96275 0.93448 1.02681 1.18325 0.94532 0.95976 0.94585 1.21567 0.96720 0.86950 0.97530 1.21411 1.01797 0.98401 0.92289 1.28648 0.99164 0.55138 0.85775 1.93443 1.58212 1.42984 1.64104 1.93439 1.58378 1.45014 1.59847 1.21861 0.95963 0.90211 1.01462 1.17664 0.98314 0.91294 0.96445 1.21029 0.95868 0.92726 0.99731 1.21089 0.99761 0.96234 0.95821 1.23661 0.94500 0.80190 1.04238 1.89238 1.79251 1.24583 1.37487 0.90882 0.90866 0.92639 0.91605 0.91224 0.89607 0.88852 0.83460 0.72168 0.79230 0.75729 0.80186 0.83403 0.83159 0.80757 0.82591 0.84655 0.91277 0.84388 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.73 -53.19 16.88 19.03 0.32 -52.87 16 2 C 0.46 31.55 8.05 71.23 0.57 32.13 16 3 O -0.75 -57.06 18.00 19.05 0.34 -56.72 16 4 C -0.16 -8.20 5.72 29.85 0.17 -8.02 16 5 C -0.08 -3.32 4.13 30.60 0.13 -3.20 16 6 C 0.08 2.43 3.25 31.10 0.10 2.53 16 7 C -0.14 -3.06 6.22 31.61 0.20 -2.86 16 8 C -0.13 -1.61 3.52 -10.52 -0.04 -1.65 16 9 C 0.53 6.14 6.74 87.66 0.59 6.73 16 10 O -0.54 -10.87 12.95 -3.02 -0.04 -10.91 16 11 N -0.66 -2.14 5.31 -303.58 -1.61 -3.75 16 12 C 0.17 0.84 6.25 38.23 0.24 1.08 16 13 C -0.12 0.08 9.69 22.67 0.22 0.30 16 14 C -0.03 -0.07 5.74 -21.26 -0.12 -0.19 16 15 C -0.01 0.02 9.73 22.31 0.22 0.23 16 16 C -0.12 -0.80 9.65 22.23 0.21 -0.59 16 17 C 0.32 4.97 9.78 22.86 0.22 5.20 16 18 O -0.76 -25.70 17.19 -127.47 -2.19 -27.89 16 19 O -0.74 -23.68 17.20 -127.47 -2.19 -25.88 16 20 C -0.08 -0.88 9.49 22.79 0.22 -0.67 16 21 C -0.04 -0.25 5.74 -21.29 -0.12 -0.38 16 22 C -0.08 -0.55 9.74 22.33 0.22 -0.34 16 23 C -0.11 -0.99 8.55 22.16 0.19 -0.80 16 24 C 0.05 0.66 7.17 72.49 0.52 1.18 16 25 O -0.39 -10.46 11.13 -148.98 -1.66 -12.12 16 26 H 0.07 3.42 8.14 -2.38 -0.02 3.40 16 27 H 0.07 3.56 8.01 -2.38 -0.02 3.54 16 28 H 0.05 2.43 8.10 -2.39 -0.02 2.41 16 29 H 0.07 2.81 8.10 -2.39 -0.02 2.79 16 30 H 0.07 2.01 8.14 -2.39 -0.02 2.00 16 31 H 0.09 1.90 7.87 -2.39 -0.02 1.88 16 32 H 0.09 2.18 6.50 -2.38 -0.02 2.17 16 33 H 0.15 0.92 8.14 -2.39 -0.02 0.90 16 34 H 0.44 -2.05 8.81 -92.71 -0.82 -2.87 16 35 H 0.19 -1.69 8.06 -2.91 -0.02 -1.72 16 36 H 0.23 -2.54 8.06 -2.91 -0.02 -2.56 16 37 H 0.18 1.19 7.73 -2.91 -0.02 1.17 16 38 H 0.33 9.87 8.90 -74.05 -0.66 9.21 16 39 H 0.33 9.43 8.90 -74.06 -0.66 8.77 16 40 H 0.18 2.21 7.73 -2.91 -0.02 2.19 16 41 H 0.16 0.76 8.06 -2.91 -0.02 0.73 16 42 H 0.14 1.69 6.40 -2.91 -0.02 1.67 16 43 H 0.07 0.79 7.86 -2.39 -0.02 0.77 16 44 H 0.14 0.70 8.14 -2.38 -0.02 0.68 16 Total: -1.00 -116.58 379.45 -5.75 -122.33 By element: Atomic # 1 Polarization: 39.58 SS G_CDS: -2.46 Total: 37.12 kcal Atomic # 6 Polarization: 26.96 SS G_CDS: 3.73 Total: 30.69 kcal Atomic # 7 Polarization: -2.14 SS G_CDS: -1.61 Total: -3.75 kcal Atomic # 8 Polarization: -180.98 SS G_CDS: -5.42 Total: -186.39 kcal Total: -116.58 -5.75 -122.33 kcal The number of atoms in the molecule is 44 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. REAL300009850708.mol2 45 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 19.010 kcal (2) G-P(sol) polarization free energy of solvation -116.578 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -97.568 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.753 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -122.331 kcal (6) G-S(sol) free energy of system = (1) + (5) -103.321 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.48 seconds