Wall clock time and date at job start Tue Jan 14 2020 12:26:13 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 1.21279 * 1 3 3 C 1.50700 * 120.00113 * 2 1 4 4 C 1.52992 * 109.47257 * 0.02562 * 3 2 1 5 5 C 1.50700 * 109.47257 * 179.97438 * 4 3 2 6 6 C 1.38074 * 120.14322 * 265.00021 * 5 4 3 7 7 C 1.38389 * 120.05263 * 179.97438 * 6 5 4 8 8 C 1.38359 * 120.38533 * 359.97438 * 7 6 5 9 9 C 1.37976 * 120.07700 * 359.97438 * 8 7 6 10 10 C 1.39084 * 120.14647 * 84.72309 * 5 4 3 11 Xx 1.57030 * 132.97032 * 0.58897 * 10 5 4 12 11 O 1.42002 * 126.48006 * 359.41261 * 11 10 5 13 12 O 1.42100 * 107.04514 * 179.59679 * 11 10 5 14 13 C 1.42673 * 108.78441 * 359.81487 * 13 11 10 15 14 N 1.34784 * 119.99925 * 180.02562 * 2 1 3 16 15 C 1.46494 * 119.99635 * 359.97438 * 15 2 1 17 16 C 1.53002 * 109.47001 * 180.02562 * 16 15 2 18 17 C 1.50701 * 109.47324 * 180.02562 * 17 16 15 19 18 N 1.31697 * 126.18132 * 359.70579 * 18 17 16 20 19 C 1.34339 * 105.81952 * 179.86089 * 19 18 17 21 20 O 1.21903 * 126.56867 * 180.12716 * 20 19 18 22 21 O 1.34149 * 106.86525 * 0.40461 * 20 19 18 23 22 N 1.21331 * 109.54583 * 359.74439 * 22 20 19 24 23 H 1.09004 * 109.46932 * 120.00455 * 3 2 1 25 24 H 1.08997 * 109.47392 * 239.99793 * 3 2 1 26 25 H 1.09004 * 109.47330 * 299.99977 * 4 3 2 27 26 H 1.09005 * 109.47124 * 59.99773 * 4 3 2 28 27 H 1.07995 * 119.97000 * 359.97438 * 6 5 4 29 28 H 1.08004 * 119.80456 * 180.02562 * 7 6 5 30 29 H 1.08003 * 119.96478 * 179.97438 * 8 7 6 31 30 H 0.96697 * 114.00452 * 180.19848 * 12 11 10 32 31 H 1.09000 * 109.50014 * 240.01188 * 14 13 11 33 32 H 1.08993 * 109.46395 * 119.96580 * 14 13 11 34 33 H 0.96995 * 120.00015 * 179.72463 * 15 2 1 35 34 H 1.09005 * 109.47306 * 299.99972 * 16 15 2 36 35 H 1.09002 * 109.47518 * 60.00210 * 16 15 2 37 36 H 1.09005 * 109.46767 * 299.99934 * 17 16 15 38 37 H 1.08996 * 109.47766 * 59.99412 * 17 16 15 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9722 2.4680 0.0006 5 6 1.7257 3.7731 0.0013 6 6 1.9823 4.4250 1.1911 7 6 2.6749 5.6231 1.1895 8 6 3.1150 6.1755 -0.0002 9 6 2.8653 5.5326 -1.1952 10 6 2.1707 4.3233 -1.1961 11 8 1.4189 2.6871 -3.1687 12 8 2.7021 4.8526 -3.4832 13 6 3.2045 5.8727 -2.6216 14 7 1.8867 -1.1673 -0.0005 15 6 1.1541 -2.4359 -0.0005 16 6 2.1483 -3.5989 -0.0005 17 6 1.3948 -4.9040 -0.0012 18 7 0.0855 -5.0458 0.0038 19 6 -0.1395 -6.3702 -0.0022 20 8 -1.2263 -6.9222 -0.0025 21 8 1.0610 -6.9689 -0.0015 22 7 1.9345 -6.1268 -0.0009 23 1 2.5930 1.3628 0.8900 24 1 2.5930 1.3628 -0.8899 25 1 0.3451 2.4105 -0.8891 26 1 0.3458 2.4101 0.8909 27 1 1.6423 3.9995 2.1236 28 1 2.8738 6.1294 2.1226 29 1 3.6545 7.1111 0.0064 30 1 1.4544 2.5813 -4.1292 31 1 2.7517 6.8282 -2.8863 32 1 4.2868 5.9403 -2.7313 33 1 2.8566 -1.1673 -0.0046 34 1 0.5278 -2.4938 0.8897 35 1 0.5271 -2.4935 -0.8903 36 1 2.7750 -3.5411 -0.8906 37 1 2.7751 -3.5412 0.8893 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300025567068.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:26:13 Heat of formation + Delta-G solvation = 23.575858 kcal Electronic energy + Delta-G solvation = -25260.433801 eV Core-core repulsion = 21046.119739 eV Total energy + Delta-G solvation = -4214.314062 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 305.124 amu Computer time = 2.22 seconds Orbital eigenvalues (eV) -44.90680 -41.28832 -40.63285 -38.13908 -37.24032 -36.47605 -35.41123 -35.02332 -33.03039 -32.25744 -31.86047 -31.01561 -30.05496 -26.72997 -26.49990 -24.72940 -23.25360 -22.73489 -22.21799 -21.91070 -21.20225 -18.40004 -18.37931 -17.68394 -17.38294 -17.14940 -16.92972 -16.73458 -16.16906 -15.95355 -15.81522 -15.68690 -15.48389 -15.02682 -14.77438 -14.61011 -14.38170 -14.15361 -14.03085 -13.83995 -13.55313 -13.38949 -13.07455 -12.94325 -12.92671 -12.47424 -12.17812 -11.46990 -11.46127 -11.08055 -10.99084 -10.88171 -10.82733 -10.54523 -10.15753 -10.00940 -9.91502 -8.73625 -6.86263 -2.86872 -0.55196 -0.32011 1.29539 1.60706 1.99866 2.14488 2.43068 2.76221 2.98469 3.08299 3.30144 3.45052 3.52382 3.69889 3.70457 3.82772 3.96983 4.07138 4.13694 4.23337 4.38936 4.43467 4.48953 4.50558 4.56144 4.68510 4.71229 4.85626 4.91841 4.97578 5.01580 5.03350 5.06704 5.32090 5.35897 5.54031 5.59804 5.97970 6.31439 6.53659 7.24944 7.26318 8.15292 Molecular weight = 305.12amu Principal moments of inertia in cm(-1) A = 0.026842 B = 0.002412 C = 0.002336 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1042.898207 B =11606.405692 C =11982.749774 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.590 6.590 2 C 0.507 3.493 3 C -0.122 4.122 4 C -0.070 4.070 5 C -0.080 4.080 6 C -0.060 4.060 7 C -0.061 4.061 8 C -0.070 4.070 9 C -0.077 4.077 10 C 0.262 3.738 11 O -0.675 6.675 12 O -0.546 6.546 13 C 0.075 3.925 14 N -0.713 5.713 15 C 0.147 3.853 16 C -0.014 4.014 17 C 0.189 3.811 18 N -0.648 5.648 19 C 0.452 3.548 20 O -0.631 6.631 21 O -0.080 6.080 22 N -0.489 5.489 23 H 0.150 0.850 24 H 0.094 0.906 25 H 0.053 0.947 26 H 0.114 0.886 27 H 0.208 0.792 28 H 0.212 0.788 29 H 0.210 0.790 30 H 0.339 0.661 31 H 0.084 0.916 32 H 0.084 0.916 33 H 0.421 0.579 34 H 0.054 0.946 35 H 0.039 0.961 36 H 0.111 0.889 37 H 0.121 0.879 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.452 37.162 10.362 41.941 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 -0.470 6.470 2 C 0.295 3.705 3 C -0.161 4.161 4 C -0.108 4.108 5 C -0.080 4.080 6 C -0.077 4.077 7 C -0.078 4.078 8 C -0.087 4.087 9 C -0.078 4.078 10 C 0.254 3.746 11 O -0.507 6.507 12 O -0.493 6.493 13 C -0.007 4.007 14 N -0.366 5.366 15 C 0.022 3.978 16 C -0.052 4.052 17 C -0.087 4.087 18 N -0.424 5.424 19 C 0.199 3.801 20 O -0.527 6.527 21 O -0.122 6.122 22 N -0.244 5.244 23 H 0.167 0.833 24 H 0.112 0.888 25 H 0.071 0.929 26 H 0.133 0.867 27 H 0.225 0.775 28 H 0.229 0.771 29 H 0.227 0.773 30 H 0.174 0.826 31 H 0.101 0.899 32 H 0.101 0.899 33 H 0.259 0.741 34 H 0.072 0.928 35 H 0.058 0.942 36 H 0.129 0.871 37 H 0.139 0.861 Dipole moment (debyes) X Y Z Total from point charges 15.391 36.734 10.944 41.304 hybrid contribution -0.638 -1.550 -2.363 2.897 sum 14.753 35.184 8.581 39.105 Atomic orbital electron populations 1.90730 1.16572 1.88380 1.51307 1.21267 0.87858 0.86653 0.74736 1.21648 0.98654 0.88781 1.07012 1.20383 0.96933 0.88239 1.05237 1.20865 1.00318 0.99903 0.86893 1.21951 0.97619 0.94816 0.93294 1.22254 0.91739 0.93300 1.00512 1.21706 0.99261 1.01480 0.86262 1.22958 0.97097 0.88818 0.98912 1.30255 1.07122 0.87634 0.49604 1.93431 1.82684 1.50378 1.24177 1.95059 1.80274 1.39920 1.34055 1.20930 0.99893 0.94453 0.85377 1.45814 1.11264 1.04624 1.74917 1.20712 0.93837 0.81891 1.01368 1.19910 0.95588 0.83671 1.06071 1.25777 0.89475 0.96401 0.97030 1.72590 1.15203 1.13407 1.41211 1.23601 0.85732 0.85880 0.84905 1.90751 1.23448 1.72904 1.65557 1.85259 1.16425 1.35477 1.75079 1.75636 1.12675 0.98244 1.37837 0.83252 0.88791 0.92856 0.86745 0.77513 0.77081 0.77318 0.82624 0.89896 0.89890 0.74148 0.92771 0.94215 0.87056 0.86076 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 39. 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 -0.59 -23.34 15.98 -3.03 -0.05 -23.39 16 2 C 0.51 14.33 7.83 87.66 0.69 15.02 16 3 C -0.12 -2.09 5.68 29.85 0.17 -1.92 16 4 C -0.07 -1.27 4.62 29.85 0.14 -1.13 16 5 C -0.08 -0.86 5.16 -19.70 -0.10 -0.96 16 6 C -0.06 0.08 9.68 22.27 0.22 0.29 16 7 C -0.06 0.39 10.04 22.33 0.22 0.62 16 8 C -0.07 0.16 10.04 22.24 0.22 0.38 16 9 C -0.08 -0.80 6.31 -19.69 -0.12 -0.92 16 10 C 0.26 4.77 9.97 22.77 0.23 5.00 16 11 O -0.68 -27.33 17.75 -128.57 -2.28 -29.61 16 12 O -0.55 -18.83 15.05 -128.57 -1.94 -20.76 16 13 C 0.07 1.36 7.74 71.18 0.55 1.91 16 14 N -0.71 -18.25 5.56 -463.05 -2.57 -20.82 16 15 C 0.15 5.28 5.17 86.38 0.45 5.73 16 16 C -0.01 -0.47 5.96 29.85 0.18 -0.29 16 17 C 0.19 9.65 7.90 138.21 1.09 10.74 16 18 N -0.65 -39.30 10.87 -431.19 -4.69 -43.99 16 19 C 0.45 29.99 9.62 130.01 1.25 31.24 16 20 O -0.63 -45.19 18.07 18.11 0.33 -44.86 16 21 O -0.08 -4.94 11.35 93.20 1.06 -3.88 16 22 N -0.49 -27.06 12.33 -53.63 -0.66 -27.72 16 23 H 0.15 0.96 8.14 -2.38 -0.02 0.94 16 24 H 0.09 1.82 8.14 -2.39 -0.02 1.80 16 25 H 0.05 1.56 7.30 -2.38 -0.02 1.54 16 26 H 0.11 1.64 8.01 -2.38 -0.02 1.62 16 27 H 0.21 -1.64 8.06 -2.91 -0.02 -1.67 16 28 H 0.21 -3.24 8.06 -2.91 -0.02 -3.26 16 29 H 0.21 -2.11 8.06 -2.91 -0.02 -2.13 16 30 H 0.34 12.82 9.30 -74.06 -0.69 12.13 16 31 H 0.08 1.21 8.14 -2.39 -0.02 1.19 16 32 H 0.08 1.17 8.14 -2.39 -0.02 1.16 16 33 H 0.42 6.81 8.47 -92.71 -0.79 6.02 16 34 H 0.05 2.21 8.14 -2.38 -0.02 2.19 16 35 H 0.04 1.73 8.14 -2.39 -0.02 1.71 16 36 H 0.11 3.23 8.14 -2.38 -0.02 3.21 16 37 H 0.12 3.27 8.14 -2.39 -0.02 3.25 16 Total: -1.00 -112.25 335.06 -7.36 -119.61 By element: Atomic # 1 Polarization: 31.45 SS G_CDS: -1.74 Total: 29.71 kcal Atomic # 6 Polarization: 60.53 SS G_CDS: 5.18 Total: 65.71 kcal Atomic # 7 Polarization: -84.61 SS G_CDS: -7.92 Total: -92.53 kcal Atomic # 8 Polarization: -119.62 SS G_CDS: -2.88 Total: -122.50 kcal Total: -112.25 -7.36 -119.61 kcal The number of atoms in the molecule is 37 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. REAL300025567068.mol2 38 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 143.186 kcal (2) G-P(sol) polarization free energy of solvation -112.247 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 30.939 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.363 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.610 kcal (6) G-S(sol) free energy of system = (1) + (5) 23.576 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.22 seconds