Wall clock time and date at job start Mon Jan 13 2020 21:51:04 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 1.21931 * 1 3 3 O 1.21922 * 119.99933 * 2 1 4 4 C 1.50701 * 119.99636 * 180.02562 * 2 1 3 5 5 C 1.50700 * 109.54376 * 359.97438 * 4 2 1 6 6 O 1.21286 * 120.00050 * 240.00306 * 5 4 2 7 7 N 1.34771 * 120.00016 * 60.00119 * 5 4 2 8 8 C 1.39676 * 120.00021 * 185.27957 * 7 5 4 9 9 C 1.37849 * 119.64769 * 213.72348 * 8 7 5 10 10 C 1.40284 * 119.56496 * 179.97438 * 9 8 7 11 11 C 1.40774 * 120.97029 * 179.97438 * 10 9 8 12 12 C 1.35721 * 119.99181 * 180.02562 * 11 10 9 13 13 C 1.40473 * 120.84715 * 359.97438 * 12 11 10 14 Xx 1.57000 * 119.71722 * 180.02562 * 13 12 11 15 14 O 1.42002 * 119.99810 * 179.97438 * 14 13 12 16 15 O 1.41997 * 120.00061 * 359.97438 * 14 13 12 17 16 C 1.38437 * 120.56035 * 0.02562 * 13 12 11 18 17 C 1.40174 * 119.49913 * 359.97438 * 17 13 12 19 18 C 1.40761 * 120.98193 * 179.72556 * 18 17 13 20 19 C 1.35867 * 119.89691 * 179.74794 * 19 18 17 21 20 C 1.53174 * 109.54363 * 120.17847 * 4 2 1 22 21 C 1.53283 * 109.06136 * 176.85188 * 21 4 2 23 22 O 1.42899 * 109.46106 * 302.44147 * 22 21 4 24 23 C 1.42911 * 114.09758 * 61.16055 * 23 22 21 25 24 C 1.53096 * 109.41169 * 298.84224 * 24 23 22 26 25 H 0.96998 * 119.99970 * 5.28018 * 7 5 4 27 26 H 1.07997 * 120.21851 * 359.97306 * 9 8 7 28 27 H 1.07993 * 119.99951 * 359.97438 * 11 10 9 29 28 H 1.08006 * 119.57578 * 179.97438 * 12 11 10 30 29 H 0.96701 * 113.99929 * 179.97438 * 15 14 13 31 30 H 0.96706 * 113.99675 * 180.02562 * 16 14 13 32 31 H 1.08000 * 120.24330 * 179.97438 * 17 13 12 33 32 H 1.07998 * 120.05251 * 0.02562 * 19 18 17 34 33 H 1.08002 * 119.55884 * 180.25404 * 20 19 18 35 34 H 1.08998 * 109.51715 * 296.83636 * 21 4 2 36 35 H 1.09000 * 109.52490 * 57.02570 * 21 4 2 37 36 H 1.09003 * 109.45621 * 182.44981 * 22 21 4 38 37 H 1.09002 * 109.46859 * 62.44745 * 22 21 4 39 38 H 1.08997 * 109.47829 * 178.86208 * 24 23 22 40 39 H 1.09001 * 109.48974 * 58.83136 * 24 23 22 41 40 H 1.08998 * 109.52582 * 297.70108 * 25 24 23 42 41 H 1.09006 * 109.57046 * 177.54220 * 25 24 23 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3052 -0.0006 5 6 0.9948 -2.4518 -0.0005 6 8 1.0012 -3.2542 0.9090 7 7 0.1131 -2.5856 -1.0109 8 6 -0.8646 -3.5816 -0.9574 9 6 -1.2784 -4.1942 -2.1208 10 6 -2.2602 -5.1947 -2.0650 11 6 -2.7049 -5.8394 -3.2347 12 6 -3.6562 -6.8043 -3.1577 13 6 -4.2086 -7.1741 -1.9202 14 8 -5.8692 -8.6730 -0.6139 15 8 -5.7386 -8.9285 -3.0567 16 6 -3.7926 -6.5591 -0.7518 17 6 -2.8111 -5.5600 -0.8093 18 6 -2.3692 -4.9102 0.3586 19 6 -1.4130 -3.9484 0.2779 20 6 2.8573 -1.3856 -1.2485 21 6 3.6769 -2.6800 -1.1985 22 8 4.4530 -2.7061 0.0010 23 6 3.6754 -2.6797 1.1998 24 6 2.8573 -1.3866 1.2473 25 1 0.1576 -1.9902 -1.7754 26 1 -0.8496 -3.9058 -3.0692 27 1 -2.2898 -5.5655 -4.1933 28 1 -3.9928 -7.2943 -4.0595 29 1 -6.5371 -9.3693 -0.6786 30 1 -6.4172 -9.6039 -2.9205 31 1 -4.2211 -6.8470 0.1969 32 1 -2.7864 -5.1789 1.3178 33 1 -1.0751 -3.4562 1.1779 34 1 2.2304 -1.3831 -2.1401 35 1 3.5310 -0.5290 -1.2733 36 1 4.3408 -2.7229 -2.0620 37 1 3.0037 -3.5371 -1.2147 38 1 4.3383 -2.7225 2.0640 39 1 3.0021 -3.5367 1.2154 40 1 3.5309 -0.5301 1.2728 41 1 2.2304 -1.3837 2.1390 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300009850695.mol2 42 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 21:51:04 Heat of formation + Delta-G solvation = -91.050946 kcal Electronic energy + Delta-G solvation = -30487.852897 eV Core-core repulsion = 25952.511733 eV Total energy + Delta-G solvation = -4535.341164 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.133 amu Computer time = 1.35 seconds Orbital eigenvalues (eV) -42.53350 -41.66680 -39.77618 -39.14787 -37.86098 -35.65052 -35.02034 -34.51885 -33.91646 -33.13759 -32.57095 -32.12576 -31.29458 -29.85309 -27.22274 -24.89742 -24.72830 -24.40075 -23.43887 -22.72333 -21.63083 -20.36267 -19.21407 -18.31440 -17.92254 -17.58959 -17.35067 -17.05891 -16.68072 -16.34235 -16.01907 -15.85155 -15.75396 -15.66072 -15.55831 -15.32794 -15.14846 -15.03462 -14.75436 -14.51670 -14.36923 -14.26638 -13.89500 -13.49337 -13.33942 -13.27891 -13.14048 -12.35494 -12.31817 -11.95552 -11.76312 -11.65726 -11.33669 -11.21474 -11.17524 -10.97098 -10.62269 -10.41891 -10.31863 -10.19128 -9.77008 -9.49725 -9.07152 -6.57539 -2.87564 -1.10309 -0.65348 0.50281 1.16734 1.62364 1.95567 2.62764 2.82610 2.88061 2.89336 3.10080 3.27509 3.41337 3.45927 3.64533 3.71706 3.80413 3.82396 3.96899 4.01326 4.05831 4.22176 4.24696 4.34325 4.44740 4.46700 4.47419 4.58578 4.59655 4.70652 4.73296 4.78056 4.83970 4.95648 4.97708 5.01882 5.11103 5.14083 5.16358 5.25766 5.65128 6.16545 6.20726 6.42626 6.60979 6.94747 7.88520 8.20325 Molecular weight = 331.13amu Principal moments of inertia in cm(-1) A = 0.020990 B = 0.002937 C = 0.002897 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1333.671817 B = 9529.724656 C = 9662.203079 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.713 6.713 2 C 0.497 3.503 3 O -0.717 6.717 4 C -0.148 4.148 5 C 0.557 3.443 6 O -0.545 6.545 7 N -0.652 5.652 8 C 0.173 3.827 9 C -0.124 4.124 10 C -0.028 4.028 11 C -0.012 4.012 12 C -0.114 4.114 13 C 0.320 3.680 14 O -0.754 6.754 15 O -0.731 6.731 16 C -0.072 4.072 17 C -0.037 4.037 18 C -0.068 4.068 19 C -0.114 4.114 20 C -0.127 4.127 21 C 0.065 3.935 22 O -0.392 6.392 23 C 0.064 3.936 24 C -0.115 4.115 25 H 0.421 0.579 26 H 0.185 0.815 27 H 0.226 0.774 28 H 0.186 0.814 29 H 0.331 0.669 30 H 0.334 0.666 31 H 0.178 0.822 32 H 0.162 0.838 33 H 0.120 0.880 34 H 0.090 0.910 35 H 0.072 0.928 36 H 0.130 0.870 37 H 0.051 0.949 38 H 0.112 0.888 39 H 0.068 0.932 40 H 0.065 0.935 41 H 0.056 0.944 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.933 -11.506 -8.761 14.491 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 -0.630 6.630 2 C 0.333 3.667 3 O -0.634 6.634 4 C -0.153 4.153 5 C 0.347 3.653 6 O -0.423 6.423 7 N -0.294 5.294 8 C 0.077 3.923 9 C -0.145 4.145 10 C -0.029 4.029 11 C -0.029 4.029 12 C -0.131 4.131 13 C 0.314 3.686 14 O -0.585 6.585 15 O -0.563 6.563 16 C -0.090 4.090 17 C -0.038 4.038 18 C -0.086 4.086 19 C -0.134 4.134 20 C -0.165 4.165 21 C -0.012 4.012 22 O -0.311 6.311 23 C -0.012 4.012 24 C -0.154 4.154 25 H 0.259 0.741 26 H 0.202 0.798 27 H 0.243 0.757 28 H 0.203 0.797 29 H 0.166 0.834 30 H 0.168 0.832 31 H 0.196 0.804 32 H 0.180 0.820 33 H 0.138 0.862 34 H 0.108 0.892 35 H 0.091 0.909 36 H 0.148 0.852 37 H 0.070 0.930 38 H 0.130 0.870 39 H 0.086 0.914 40 H 0.084 0.916 41 H 0.075 0.925 Dipole moment (debyes) X Y Z Total from point charges 2.082 -10.526 -8.140 13.468 hybrid contribution -2.269 -0.978 0.629 2.550 sum -0.187 -11.504 -7.511 13.740 Atomic orbital electron populations 1.90660 1.18696 1.90893 1.62777 1.18390 0.85891 0.86781 0.75591 1.90640 1.74335 1.35617 1.62819 1.22020 0.96906 0.96209 1.00198 1.20278 0.80468 0.83945 0.80624 1.90551 1.71943 1.43964 1.35801 1.43370 1.29467 1.32873 1.23661 1.18243 0.89279 0.89602 0.95176 1.21134 0.99038 0.95734 0.98582 1.18276 0.95894 0.96195 0.92548 1.21503 0.91290 0.89796 1.00270 1.21378 0.96453 0.98648 0.96643 1.28599 0.72873 0.71572 0.95559 1.93464 1.62394 1.59783 1.42872 1.93455 1.62057 1.60805 1.39970 1.21750 0.94846 0.92630 0.99729 1.17574 0.95732 0.95389 0.95115 1.20987 0.95248 0.94102 0.98290 1.21031 0.95928 0.98478 0.97977 1.22101 0.98491 1.00776 0.95098 1.22788 0.95421 0.94459 0.88509 1.87847 1.34243 1.94644 1.14332 1.22765 0.94817 0.95687 0.87969 1.21773 0.97824 1.00202 0.95582 0.74100 0.79787 0.75736 0.79668 0.83426 0.83150 0.80447 0.82012 0.86225 0.89172 0.90931 0.85181 0.93045 0.87030 0.91412 0.91591 0.92503 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 -0.71 -43.75 16.40 19.02 0.31 -43.44 16 2 C 0.50 28.27 6.66 71.24 0.47 28.75 16 3 O -0.72 -46.31 17.58 19.05 0.33 -45.97 16 4 C -0.15 -6.30 0.55 -53.56 -0.03 -6.33 16 5 C 0.56 21.26 4.37 87.66 0.38 21.65 16 6 O -0.54 -21.47 11.51 -3.05 -0.04 -21.51 16 7 N -0.65 -20.20 4.55 -303.57 -1.38 -21.58 16 8 C 0.17 4.36 6.26 38.24 0.24 4.60 16 9 C -0.12 -1.87 9.69 22.68 0.22 -1.65 16 10 C -0.03 -0.38 5.74 -21.25 -0.12 -0.50 16 11 C -0.01 -0.08 9.73 22.31 0.22 0.14 16 12 C -0.11 -1.46 9.65 22.23 0.21 -1.24 16 13 C 0.32 6.87 9.78 22.86 0.22 7.09 16 14 O -0.75 -28.59 17.19 -127.47 -2.19 -30.79 16 15 O -0.73 -26.11 17.20 -127.47 -2.19 -28.31 16 16 C -0.07 -1.34 9.49 22.79 0.22 -1.13 16 17 C -0.04 -0.64 5.74 -21.29 -0.12 -0.77 16 18 C -0.07 -1.37 9.74 22.34 0.22 -1.15 16 19 C -0.11 -3.10 8.54 22.16 0.19 -2.91 16 20 C -0.13 -4.30 4.80 30.75 0.15 -4.15 16 21 C 0.06 1.76 6.62 72.08 0.48 2.23 16 22 O -0.39 -12.51 10.77 -148.98 -1.60 -14.11 16 23 C 0.06 2.11 6.55 72.01 0.47 2.58 16 24 C -0.12 -4.72 4.49 30.69 0.14 -4.58 16 25 H 0.42 12.05 7.97 -92.71 -0.74 11.31 16 26 H 0.18 1.30 8.06 -2.91 -0.02 1.28 16 27 H 0.23 -0.64 8.06 -2.91 -0.02 -0.67 16 28 H 0.19 2.14 7.73 -2.91 -0.02 2.12 16 29 H 0.33 10.99 8.90 -74.06 -0.66 10.33 16 30 H 0.33 10.46 8.90 -74.05 -0.66 9.80 16 31 H 0.18 3.39 7.73 -2.91 -0.02 3.37 16 32 H 0.16 2.54 8.06 -2.91 -0.02 2.52 16 33 H 0.12 4.04 6.39 -2.91 -0.02 4.02 16 34 H 0.09 2.58 7.40 -2.39 -0.02 2.56 16 35 H 0.07 2.75 8.03 -2.39 -0.02 2.73 16 36 H 0.13 2.60 8.14 -2.39 -0.02 2.58 16 37 H 0.05 1.33 7.38 -2.39 -0.02 1.31 16 38 H 0.11 3.11 8.14 -2.39 -0.02 3.09 16 39 H 0.07 2.30 5.81 -2.39 -0.01 2.29 16 40 H 0.07 2.86 8.03 -2.39 -0.02 2.84 16 41 H 0.06 2.44 8.02 -2.38 -0.02 2.42 16 Total: -1.00 -93.65 346.35 -5.54 -99.19 By element: Atomic # 1 Polarization: 66.23 SS G_CDS: -2.34 Total: 63.89 kcal Atomic # 6 Polarization: 39.08 SS G_CDS: 3.55 Total: 42.63 kcal Atomic # 7 Polarization: -20.20 SS G_CDS: -1.38 Total: -21.58 kcal Atomic # 8 Polarization: -178.75 SS G_CDS: -5.38 Total: -184.13 kcal Total: -93.65 -5.54 -99.19 kcal The number of atoms in the molecule is 41 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. REAL300009850695.mol2 42 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 8.138 kcal (2) G-P(sol) polarization free energy of solvation -93.650 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -85.512 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.539 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.189 kcal (6) G-S(sol) free energy of system = (1) + (5) -91.051 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.35 seconds