Wall clock time and date at job start Mon Jan 13 2020 22:02:13 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 1.21919 * 1 3 3 O 1.21927 * 120.00202 * 2 1 4 4 C 1.50699 * 119.99923 * 179.97438 * 2 1 3 5 5 C 1.50703 * 109.62584 * 3.72812 * 4 2 1 6 6 O 1.21281 * 119.99601 * 110.23796 * 5 4 2 7 7 N 1.34776 * 119.99860 * 290.23661 * 5 4 2 8 8 C 1.47600 * 118.64711 * 1.63810 * 7 5 4 9 9 C 1.53978 * 112.12469 * 137.85345 * 8 7 5 10 10 C 1.50880 * 110.11228 * 319.46336 * 9 8 7 11 11 C 1.52568 * 109.35721 * 91.87221 * 10 9 8 12 Xx 1.57005 * 108.51235 * 153.73156 * 11 10 9 13 12 O 1.41995 * 119.99803 * 150.00176 * 12 11 10 14 13 O 1.41994 * 119.99970 * 330.00389 * 12 11 10 15 14 C 1.47093 * 114.33064 * 274.98760 * 11 10 9 16 15 C 1.44581 * 118.63915 * 181.65815 * 7 5 4 17 16 C 1.50475 * 109.78978 * 124.21610 * 4 2 1 18 17 C 1.54059 * 112.49846 * 213.95656 * 17 4 2 19 18 C 1.54075 * 112.81961 * 318.28330 * 18 17 4 20 19 C 1.50476 * 112.49481 * 318.28575 * 19 18 17 21 20 C 1.54246 * 108.52446 * 94.14767 * 20 19 18 22 21 C 1.45534 * 112.40418 * 280.01337 * 21 20 19 23 22 H 1.09000 * 108.95057 * 258.55384 * 8 7 5 24 23 H 1.09006 * 108.94769 * 17.18447 * 8 7 5 25 24 H 1.08997 * 109.36871 * 199.25961 * 9 8 7 26 25 H 1.09006 * 109.35208 * 79.65798 * 9 8 7 27 26 H 1.08998 * 109.48797 * 331.91006 * 10 9 8 28 27 H 1.08995 * 109.49040 * 211.83594 * 10 9 8 29 28 H 1.09005 * 108.51460 * 36.08974 * 11 10 9 30 29 H 0.96705 * 114.00216 * 180.02562 * 13 12 11 31 30 H 0.96695 * 114.00042 * 179.97438 * 14 12 11 32 31 H 1.08999 * 109.32883 * 183.06347 * 15 11 10 33 32 H 1.08991 * 109.32864 * 302.71853 * 15 11 10 34 33 H 1.08998 * 109.44735 * 150.68753 * 16 7 5 35 34 H 1.09004 * 109.42812 * 30.75694 * 16 7 5 36 35 H 1.09000 * 108.87521 * 334.73644 * 17 4 2 37 36 H 1.09000 * 108.87256 * 93.17686 * 17 4 2 38 37 H 1.09001 * 108.81613 * 197.42337 * 18 17 4 39 38 H 1.09001 * 108.81569 * 79.14381 * 18 17 4 40 39 H 1.08995 * 108.87885 * 197.50728 * 19 18 17 41 40 H 1.09004 * 108.79524 * 79.00646 * 19 18 17 42 41 H 1.08997 * 109.62510 * 334.43621 * 20 19 18 43 42 H 1.09003 * 109.62801 * 213.85749 * 20 19 18 44 43 H 1.09002 * 108.89151 * 159.25949 * 21 20 19 45 44 H 1.08999 * 108.89573 * 40.76639 * 21 20 19 46 45 H 1.09000 * 108.89868 * 301.18406 * 22 21 20 47 46 H 1.08998 * 108.81714 * 182.63693 * 22 21 20 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9990 -2.4517 -0.0912 6 8 0.9394 -3.1170 -1.1035 7 7 0.1947 -2.7379 0.9517 8 6 0.2665 -1.8863 2.1552 9 6 -1.1283 -1.5692 2.7252 10 6 -2.0967 -1.2907 1.6021 11 6 -2.7951 -2.5872 1.2035 12 8 -4.7644 -3.0709 -0.4086 13 8 -4.8836 -1.0666 1.0118 14 6 -2.0487 -3.4046 0.2349 15 6 -0.7026 -3.8666 0.8455 16 6 2.9169 -1.3488 -1.1702 17 6 3.0783 -2.7691 -1.7448 18 6 3.1895 -3.8475 -0.6500 19 6 4.0641 -3.4164 0.4960 20 6 3.1687 -2.8034 1.5922 21 6 2.7962 -1.4274 1.2990 22 1 0.8524 -2.3997 2.9176 23 1 0.7646 -0.9515 1.8981 24 1 -1.0640 -0.6945 3.3723 25 1 -1.4834 -2.4206 3.3059 26 1 -1.5545 -0.8913 0.7451 27 1 -2.8391 -0.5648 1.9337 28 1 -2.9591 -3.1824 2.1018 29 1 -5.6249 -2.7696 -0.7310 30 1 -5.7343 -0.9301 0.5728 31 1 -2.6423 -4.2787 -0.0328 32 1 -1.8522 -2.8141 -0.6599 33 1 -0.8782 -4.2851 1.8365 34 1 -0.2551 -4.6265 0.2048 35 1 2.5379 -0.6924 -1.9535 36 1 3.8931 -0.9850 -0.8496 37 1 3.9772 -2.7992 -2.3605 38 1 2.2166 -2.9939 -2.3734 39 1 3.6052 -4.7543 -1.0892 40 1 2.1917 -4.0658 -0.2694 41 1 4.7807 -2.6716 0.1497 42 1 4.5944 -4.2802 0.8970 43 1 3.7045 -2.8295 2.5411 44 1 2.2628 -3.4025 1.6839 45 1 3.7024 -0.8298 1.1998 46 1 2.2065 -1.0384 2.1290 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850726.mol2 47 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 22:02:13 Heat of formation + Delta-G solvation = -92.649346 kcal Electronic energy + Delta-G solvation = -30902.249549 eV Core-core repulsion = 26832.727633 eV Total energy + Delta-G solvation = -4069.521917 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.196 amu Computer time = 1.15 seconds Orbital eigenvalues (eV) -43.03966 -39.86955 -39.22971 -37.66163 -35.56670 -34.86791 -34.00059 -33.03942 -32.90751 -32.71497 -32.21752 -28.34500 -26.94749 -26.32011 -25.29058 -23.51938 -22.08287 -21.68624 -21.27106 -20.49371 -19.55446 -17.91816 -17.60899 -17.10745 -16.46283 -16.20857 -16.02703 -15.83789 -15.67914 -15.29227 -15.22407 -15.20701 -14.84863 -14.83819 -14.56839 -14.21882 -14.11851 -13.77368 -13.70424 -13.31127 -12.91628 -12.80888 -12.63080 -12.45103 -12.31583 -12.30230 -12.03648 -11.79971 -11.43415 -11.35640 -11.21814 -10.92535 -10.84995 -10.83260 -10.25790 -10.12500 -10.03871 -9.94576 -9.63954 -9.40484 -6.33490 -1.89119 1.60754 2.01371 2.81714 2.99927 3.05649 3.12858 3.41947 3.53221 3.68329 3.77111 3.86868 3.87656 3.94891 4.14960 4.16670 4.23616 4.27948 4.34678 4.40498 4.43753 4.49535 4.50195 4.58327 4.67538 4.75730 4.84023 4.88411 4.94487 4.95469 5.03502 5.09448 5.14379 5.24958 5.27297 5.30951 5.36907 5.39217 5.44527 5.52513 5.69398 5.73713 6.20093 6.64054 6.81255 7.22951 8.07944 8.37380 Molecular weight = 299.20amu Principal moments of inertia in cm(-1) A = 0.018490 B = 0.006846 C = 0.006310 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1513.948387 B = 4089.103836 C = 4436.520301 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.702 6.702 2 C 0.496 3.504 3 O -0.729 6.729 4 C -0.140 4.140 5 C 0.562 3.438 6 O -0.551 6.551 7 N -0.603 5.603 8 C 0.082 3.918 9 C -0.099 4.099 10 C -0.197 4.197 11 C 0.403 3.597 12 O -0.779 6.779 13 O -0.775 6.775 14 C -0.198 4.198 15 C 0.153 3.847 16 C -0.079 4.079 17 C -0.102 4.102 18 C -0.129 4.129 19 C -0.116 4.116 20 C -0.122 4.122 21 C -0.098 4.098 22 H 0.123 0.877 23 H 0.074 0.926 24 H 0.114 0.886 25 H 0.133 0.867 26 H 0.104 0.896 27 H 0.104 0.896 28 H 0.196 0.804 29 H 0.318 0.682 30 H 0.317 0.683 31 H 0.134 0.866 32 H 0.059 0.941 33 H 0.160 0.840 34 H 0.129 0.871 35 H 0.009 0.991 36 H 0.063 0.937 37 H 0.046 0.954 38 H 0.065 0.935 39 H 0.060 0.940 40 H 0.077 0.923 41 H 0.052 0.948 42 H 0.086 0.914 43 H 0.093 0.907 44 H 0.076 0.924 45 H 0.054 0.946 46 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.757 -15.497 12.327 20.923 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 -0.619 6.619 2 C 0.333 3.667 3 O -0.647 6.647 4 C -0.145 4.145 5 C 0.354 3.646 6 O -0.431 6.431 7 N -0.334 5.334 8 C -0.039 4.039 9 C -0.136 4.136 10 C -0.233 4.233 11 C 0.383 3.617 12 O -0.610 6.610 13 O -0.607 6.607 14 C -0.236 4.236 15 C 0.029 3.971 16 C -0.118 4.118 17 C -0.139 4.139 18 C -0.166 4.166 19 C -0.154 4.154 20 C -0.159 4.159 21 C -0.136 4.136 22 H 0.140 0.860 23 H 0.092 0.908 24 H 0.132 0.868 25 H 0.151 0.849 26 H 0.122 0.878 27 H 0.122 0.878 28 H 0.212 0.788 29 H 0.151 0.849 30 H 0.150 0.850 31 H 0.152 0.848 32 H 0.078 0.922 33 H 0.177 0.823 34 H 0.147 0.853 35 H 0.028 0.972 36 H 0.082 0.918 37 H 0.064 0.936 38 H 0.084 0.916 39 H 0.078 0.922 40 H 0.095 0.905 41 H 0.071 0.929 42 H 0.104 0.896 43 H 0.111 0.889 44 H 0.094 0.906 45 H 0.073 0.927 46 H 0.097 0.903 Dipole moment (debyes) X Y Z Total from point charges 7.960 -15.848 12.454 21.671 hybrid contribution -1.940 1.648 -2.001 3.238 sum 6.020 -14.200 10.453 18.632 Atomic orbital electron populations 1.90478 1.18339 1.90734 1.62337 1.18476 0.86056 0.86847 0.75282 1.90635 1.74486 1.36173 1.63363 1.21656 0.96871 0.96307 0.99663 1.20060 0.80180 0.82339 0.82067 1.90576 1.70065 1.52420 1.30039 1.47808 1.38407 1.30226 1.16919 1.22914 0.98265 0.96058 0.86618 1.21685 0.90995 1.06777 0.94179 1.22697 0.98277 0.97308 1.05011 1.31400 0.44631 0.95564 0.90102 1.93500 1.37860 1.57918 1.71747 1.93538 1.38632 1.60733 1.67758 1.22777 0.97374 1.02436 1.01003 1.21774 0.81392 0.88026 1.05905 1.20926 0.97660 0.97916 0.95251 1.21979 1.00267 0.92621 0.99061 1.21858 1.01635 0.97124 0.96001 1.21396 0.97765 1.00828 0.95389 1.20682 1.00932 0.94282 1.00012 1.20671 0.98972 0.99655 0.94285 0.85959 0.90812 0.86754 0.84933 0.87753 0.87796 0.78770 0.84914 0.85027 0.84813 0.92245 0.82257 0.85347 0.97185 0.91841 0.93557 0.91629 0.92156 0.90457 0.92906 0.89562 0.88881 0.90606 0.92713 0.90295 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 -0.70 -42.71 12.64 19.06 0.24 -42.47 16 2 C 0.50 28.56 5.01 71.24 0.36 28.92 16 3 O -0.73 -48.34 17.74 19.03 0.34 -48.01 16 4 C -0.14 -5.96 0.42 -54.07 -0.02 -5.99 16 5 C 0.56 20.88 2.83 87.66 0.25 21.13 16 6 O -0.55 -22.25 10.13 -3.03 -0.03 -22.28 16 7 N -0.60 -16.06 1.31 -818.10 -1.07 -17.13 16 8 C 0.08 1.92 3.30 86.50 0.29 2.21 16 9 C -0.10 -1.89 5.71 30.24 0.17 -1.71 16 10 C -0.20 -6.25 5.14 29.76 0.15 -6.10 16 11 C 0.40 11.06 5.34 28.61 0.15 11.21 16 12 O -0.78 -36.57 16.55 -127.47 -2.11 -38.68 16 13 O -0.78 -37.77 16.25 -127.47 -2.07 -39.84 16 14 C -0.20 -5.28 4.85 29.39 0.14 -5.14 16 15 C 0.15 2.74 5.37 87.37 0.47 3.21 16 16 C -0.08 -3.43 4.53 30.14 0.14 -3.30 16 17 C -0.10 -3.66 5.06 31.32 0.16 -3.50 16 18 C -0.13 -3.63 5.02 30.14 0.15 -3.48 16 19 C -0.12 -2.71 5.61 30.20 0.17 -2.54 16 20 C -0.12 -2.73 4.74 28.74 0.14 -2.59 16 21 C -0.10 -3.20 3.60 28.74 0.10 -3.09 16 22 H 0.12 1.60 7.12 -2.39 -0.02 1.59 16 23 H 0.07 2.55 2.80 -2.38 -0.01 2.54 16 24 H 0.11 2.09 8.14 -2.39 -0.02 2.07 16 25 H 0.13 0.84 7.32 -2.38 -0.02 0.82 16 26 H 0.10 4.67 4.16 -2.39 -0.01 4.66 16 27 H 0.10 3.85 6.83 -2.39 -0.02 3.83 16 28 H 0.20 2.49 7.35 -2.38 -0.02 2.47 16 29 H 0.32 14.00 8.90 -74.05 -0.66 13.34 16 30 H 0.32 14.33 8.90 -74.06 -0.66 13.67 16 31 H 0.13 3.29 7.60 -2.39 -0.02 3.27 16 32 H 0.06 2.34 8.14 -2.39 -0.02 2.32 16 33 H 0.16 0.70 8.06 -2.39 -0.02 0.69 16 34 H 0.13 2.29 7.32 -2.39 -0.02 2.27 16 35 H 0.01 0.48 7.71 -2.39 -0.02 0.46 16 36 H 0.06 2.59 6.63 -2.39 -0.02 2.58 16 37 H 0.05 1.49 8.14 -2.39 -0.02 1.47 16 38 H 0.07 2.69 5.99 -2.67 -0.02 2.67 16 39 H 0.06 1.50 8.14 -2.39 -0.02 1.48 16 40 H 0.08 2.27 3.88 -5.98 -0.02 2.24 16 41 H 0.05 1.36 6.98 -2.39 -0.02 1.34 16 42 H 0.09 1.51 8.14 -2.39 -0.02 1.49 16 43 H 0.09 1.52 8.14 -2.39 -0.02 1.50 16 44 H 0.08 1.51 4.74 -2.39 -0.01 1.50 16 45 H 0.05 1.92 7.47 -2.39 -0.02 1.90 16 46 H 0.08 2.43 4.87 -2.39 -0.01 2.42 16 Total: -1.00 -100.98 314.64 -3.60 -104.57 By element: Atomic # 1 Polarization: 76.30 SS G_CDS: -1.71 Total: 74.60 kcal Atomic # 6 Polarization: 26.42 SS G_CDS: 2.81 Total: 29.23 kcal Atomic # 7 Polarization: -16.06 SS G_CDS: -1.07 Total: -17.13 kcal Atomic # 8 Polarization: -187.64 SS G_CDS: -3.63 Total: -191.27 kcal Total: -100.98 -3.60 -104.57 kcal The number of atoms in the molecule is 46 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. REAL300009850726.mol2 47 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 11.924 kcal (2) G-P(sol) polarization free energy of solvation -100.979 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -89.054 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.595 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -104.574 kcal (6) G-S(sol) free energy of system = (1) + (5) -92.649 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.15 seconds