Wall clock time and date at job start Mon Jan 13 2020 21:59:39 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 1.21921 * 1 3 3 O 1.21924 * 120.00325 * 2 1 4 4 C 1.50698 * 120.00150 * 180.02562 * 2 1 3 5 5 C 1.50701 * 110.43449 * 0.69806 * 4 2 1 6 6 O 1.21286 * 119.99884 * 239.30079 * 5 4 2 7 7 N 1.34774 * 119.99887 * 59.58003 * 5 4 2 8 8 C 1.39673 * 120.00183 * 175.21572 * 7 5 4 9 9 C 1.37840 * 119.64896 * 215.23320 * 8 7 5 10 10 C 1.40288 * 119.56681 * 179.97438 * 9 8 7 11 11 C 1.40771 * 120.97035 * 180.02562 * 10 9 8 12 12 C 1.35721 * 119.99483 * 179.97438 * 11 10 9 13 13 C 1.40469 * 120.84448 * 0.02562 * 12 11 10 14 Xx 1.57005 * 119.72267 * 179.97438 * 13 12 11 15 14 O 1.41997 * 120.00097 * 179.97438 * 14 13 12 16 15 O 1.41999 * 119.99703 * 359.97438 * 14 13 12 17 16 C 1.38438 * 120.56122 * 359.97345 * 13 12 11 18 17 C 1.40173 * 119.50231 * 0.02674 * 17 13 12 19 18 C 1.40764 * 120.99082 * 180.02562 * 18 17 13 20 19 C 1.35869 * 119.89953 * 179.75801 * 19 18 17 21 20 C 1.54891 * 110.49079 * 123.24147 * 4 2 1 22 21 C 1.55236 * 102.58861 * 156.67535 * 21 4 2 23 22 C 1.54271 * 104.23387 * 322.08456 * 22 21 4 24 23 C 1.53870 * 106.59655 * 23.60908 * 23 22 21 25 24 H 0.96994 * 120.00126 * 355.20796 * 7 5 4 26 25 H 1.07997 * 120.21431 * 359.95880 * 9 8 7 27 26 H 1.07994 * 120.00124 * 359.94168 * 11 10 9 28 27 H 1.07997 * 119.57705 * 179.97438 * 12 11 10 29 28 H 0.96703 * 113.99787 * 180.02562 * 15 14 13 30 29 H 0.96691 * 114.00090 * 180.02562 * 16 14 13 31 30 H 1.08005 * 120.25117 * 180.02562 * 17 13 12 32 31 H 1.07992 * 120.04487 * 359.94733 * 19 18 17 33 32 H 1.07999 * 119.54931 * 180.22924 * 20 19 18 34 33 H 1.08995 * 110.75715 * 275.06761 * 21 4 2 35 34 H 1.09000 * 110.75465 * 38.43896 * 21 4 2 36 35 H 1.08998 * 110.46584 * 203.39383 * 22 21 4 37 36 H 1.09003 * 110.46750 * 80.77526 * 22 21 4 38 37 H 1.08998 * 110.03345 * 264.32726 * 23 22 21 39 38 H 1.08998 * 110.03097 * 142.89185 * 23 22 21 40 39 H 1.09002 * 110.03567 * 240.71588 * 24 23 22 41 40 H 1.09009 * 110.03445 * 119.28346 * 24 23 22 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 1.0130 -2.4668 -0.0183 6 8 1.0306 -3.2817 0.8798 7 7 0.1388 -2.6032 -1.0350 8 6 -0.6816 -3.7315 -1.1040 9 6 -1.0008 -4.2683 -2.3328 10 6 -1.8246 -5.4019 -2.4001 11 6 -2.1688 -5.9748 -3.6390 12 6 -2.9667 -7.0718 -3.6810 13 6 -3.4594 -7.6497 -2.4993 14 8 -4.8819 -9.5075 -1.3877 15 8 -4.7137 -9.4763 -3.8412 16 6 -3.1392 -7.1101 -1.2652 17 6 -2.3165 -5.9771 -1.1997 18 6 -1.9707 -5.4031 0.0382 19 6 -1.1676 -4.3078 0.0761 20 6 2.9326 -1.3764 -1.2141 21 6 3.9972 -2.4035 -0.7435 22 6 4.1902 -2.0904 0.7547 23 6 2.9030 -1.3920 1.2271 24 1 0.0794 -1.9179 -1.7188 25 1 -0.6194 -3.8191 -3.2378 26 1 -1.7983 -5.5410 -4.5560 27 1 -3.2269 -7.5055 -4.6352 28 1 -5.4392 -10.2836 -1.5371 29 1 -5.2854 -10.2543 -3.7890 30 1 -3.5205 -7.5587 -0.3597 31 1 -2.3407 -5.8346 0.9565 32 1 -0.9029 -3.8742 1.0292 33 1 2.4095 -1.7368 -2.0998 34 1 3.3897 -0.4050 -1.4027 35 1 4.9314 -2.2601 -1.2866 36 1 3.6299 -3.4212 -0.8763 37 1 5.0455 -1.4286 0.8908 38 1 4.3399 -3.0145 1.3130 39 1 3.1336 -0.3912 1.5923 40 1 2.4281 -1.9771 2.0147 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 REAL300009850718.mol2 41 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 21:59:39 Heat of formation + Delta-G solvation = -53.684296 kcal Electronic energy + Delta-G solvation = -27791.594924 eV Core-core repulsion = 23576.556292 eV Total energy + Delta-G solvation = -4215.038632 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.134 amu Computer time = 2.50 seconds Orbital eigenvalues (eV) -42.33847 -41.48586 -39.64484 -38.19770 -37.31274 -35.58313 -34.90369 -33.95429 -33.13780 -32.56958 -31.43721 -30.73706 -29.75996 -29.26733 -24.86370 -24.72702 -23.43050 -23.06090 -22.17416 -21.40098 -20.09980 -19.16347 -18.33248 -17.88937 -17.34547 -17.13064 -16.80677 -16.24403 -15.88045 -15.75069 -15.69635 -15.49187 -15.34518 -15.14396 -15.04479 -14.89544 -14.71590 -14.44024 -14.24102 -13.88819 -13.44902 -13.32273 -13.10352 -12.49740 -12.31170 -12.16091 -12.07168 -11.96923 -11.66206 -11.35730 -11.32440 -11.20275 -11.15595 -10.86821 -10.38159 -10.27638 -10.18886 -9.78139 -9.56908 -9.07328 -6.57325 -2.87526 -1.10126 -0.64760 0.51108 1.21809 1.66146 1.97683 2.62613 2.85435 2.88354 3.10571 3.27830 3.41828 3.55255 3.61533 3.67118 3.81963 3.88769 4.02342 4.06372 4.23794 4.35017 4.35348 4.46744 4.47526 4.55193 4.59005 4.62894 4.73308 4.76723 4.84199 4.84896 4.98201 5.04751 5.09396 5.12912 5.14191 5.20779 5.26343 5.28739 5.44407 5.68134 6.24835 6.42941 6.61226 7.00558 7.93028 8.25231 Molecular weight = 315.13amu Principal moments of inertia in cm(-1) A = 0.024800 B = 0.003059 C = 0.003051 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1128.742642 B = 9149.859460 C = 9173.694755 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.720 6.720 2 C 0.496 3.504 3 O -0.717 6.717 4 C -0.155 4.155 5 C 0.561 3.439 6 O -0.551 6.551 7 N -0.655 5.655 8 C 0.169 3.831 9 C -0.124 4.124 10 C -0.029 4.029 11 C -0.012 4.012 12 C -0.114 4.114 13 C 0.320 3.680 14 O -0.753 6.753 15 O -0.732 6.732 16 C -0.072 4.072 17 C -0.037 4.037 18 C -0.068 4.068 19 C -0.117 4.117 20 C -0.094 4.094 21 C -0.112 4.112 22 C -0.113 4.113 23 C -0.099 4.099 24 H 0.421 0.579 25 H 0.182 0.818 26 H 0.225 0.775 27 H 0.186 0.814 28 H 0.331 0.669 29 H 0.334 0.666 30 H 0.179 0.821 31 H 0.163 0.837 32 H 0.126 0.874 33 H 0.083 0.917 34 H 0.069 0.931 35 H 0.097 0.903 36 H 0.068 0.932 37 H 0.076 0.924 38 H 0.075 0.925 39 H 0.048 0.952 40 H 0.061 0.939 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.025 -11.305 -8.952 14.561 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 -0.637 6.637 2 C 0.333 3.667 3 O -0.634 6.634 4 C -0.160 4.160 5 C 0.351 3.649 6 O -0.429 6.429 7 N -0.298 5.298 8 C 0.074 3.926 9 C -0.144 4.144 10 C -0.030 4.030 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 -0.089 4.089 17 C -0.038 4.038 18 C -0.086 4.086 19 C -0.136 4.136 20 C -0.132 4.132 21 C -0.149 4.149 22 C -0.150 4.150 23 C -0.137 4.137 24 H 0.259 0.741 25 H 0.200 0.800 26 H 0.242 0.758 27 H 0.203 0.797 28 H 0.166 0.834 29 H 0.168 0.832 30 H 0.196 0.804 31 H 0.181 0.819 32 H 0.143 0.857 33 H 0.102 0.898 34 H 0.088 0.912 35 H 0.115 0.885 36 H 0.087 0.913 37 H 0.095 0.905 38 H 0.094 0.906 39 H 0.067 0.933 40 H 0.080 0.920 Dipole moment (debyes) X Y Z Total from point charges 2.822 -10.191 -8.204 13.384 hybrid contribution -1.801 -1.388 0.444 2.317 sum 1.021 -11.579 -7.760 13.976 Atomic orbital electron populations 1.90640 1.19024 1.91061 1.62989 1.18454 0.85843 0.87018 0.75395 1.90621 1.74289 1.35621 1.62892 1.22792 0.97130 0.95048 1.01029 1.20268 0.79804 0.84672 0.80165 1.90542 1.71682 1.44400 1.36262 1.43409 1.36314 1.21617 1.28426 1.18303 0.91257 0.88003 0.95074 1.21141 1.00665 0.95442 0.97198 1.18269 0.96533 0.95313 0.92854 1.21494 0.92596 0.89617 0.99194 1.21365 0.98015 0.95220 0.98523 1.28599 0.84565 0.60061 0.95356 1.93464 1.73513 1.49831 1.41651 1.93454 1.73033 1.49929 1.39909 1.21755 0.95980 0.93035 0.98124 1.17587 0.98385 0.92679 0.95112 1.21020 0.95993 0.94398 0.97221 1.21185 0.96360 0.97178 0.98906 1.22480 0.95490 1.00785 0.94412 1.22431 0.99152 0.97972 0.95392 1.22086 0.95921 1.00325 0.96686 1.21938 0.95798 1.00207 0.95735 0.74052 0.80043 0.75849 0.79687 0.83418 0.83160 0.80373 0.81910 0.85651 0.89844 0.91196 0.88485 0.91304 0.90536 0.90624 0.93297 0.91995 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 -0.72 -45.21 16.32 19.05 0.31 -44.90 16 2 C 0.50 28.78 6.67 71.24 0.48 29.26 16 3 O -0.72 -46.66 17.12 19.04 0.33 -46.33 16 4 C -0.15 -6.74 0.67 -52.60 -0.04 -6.77 16 5 C 0.56 22.47 5.65 87.66 0.50 22.96 16 6 O -0.55 -23.03 12.81 -3.05 -0.04 -23.07 16 7 N -0.66 -21.45 4.58 -303.58 -1.39 -22.84 16 8 C 0.17 4.42 6.28 38.24 0.24 4.66 16 9 C -0.12 -1.97 9.69 22.67 0.22 -1.75 16 10 C -0.03 -0.40 5.74 -21.25 -0.12 -0.52 16 11 C -0.01 -0.09 9.73 22.31 0.22 0.13 16 12 C -0.11 -1.49 9.65 22.23 0.21 -1.27 16 13 C 0.32 6.90 9.78 22.86 0.22 7.13 16 14 O -0.75 -28.53 17.19 -127.47 -2.19 -30.72 16 15 O -0.73 -26.19 17.20 -127.47 -2.19 -28.39 16 16 C -0.07 -1.33 9.49 22.79 0.22 -1.12 16 17 C -0.04 -0.64 5.74 -21.28 -0.12 -0.76 16 18 C -0.07 -1.37 9.74 22.34 0.22 -1.15 16 19 C -0.12 -3.19 8.59 22.16 0.19 -3.00 16 20 C -0.09 -3.20 5.80 32.01 0.19 -3.01 16 21 C -0.11 -3.01 6.62 31.79 0.21 -2.80 16 22 C -0.11 -3.40 6.80 31.32 0.21 -3.19 16 23 C -0.10 -4.05 5.72 31.32 0.18 -3.87 16 24 H 0.42 13.28 8.25 -92.71 -0.76 12.52 16 25 H 0.18 1.55 8.06 -2.91 -0.02 1.52 16 26 H 0.23 -0.48 8.06 -2.91 -0.02 -0.50 16 27 H 0.19 2.19 7.73 -2.91 -0.02 2.17 16 28 H 0.33 10.97 8.90 -74.06 -0.66 10.32 16 29 H 0.33 10.48 8.90 -74.06 -0.66 9.82 16 30 H 0.18 3.38 7.73 -2.91 -0.02 3.36 16 31 H 0.16 2.53 8.06 -2.91 -0.02 2.50 16 32 H 0.13 4.25 6.17 -2.91 -0.02 4.23 16 33 H 0.08 2.37 7.74 -2.39 -0.02 2.35 16 34 H 0.07 2.64 7.73 -2.39 -0.02 2.62 16 35 H 0.10 2.02 8.14 -2.39 -0.02 2.00 16 36 H 0.07 1.74 8.14 -2.39 -0.02 1.72 16 37 H 0.08 2.08 8.14 -2.39 -0.02 2.06 16 38 H 0.08 2.05 8.14 -2.39 -0.02 2.03 16 39 H 0.05 2.22 7.52 -2.39 -0.02 2.20 16 40 H 0.06 2.61 6.86 -2.38 -0.02 2.60 16 Total: -1.00 -93.51 341.87 -4.32 -97.83 By element: Atomic # 1 Polarization: 65.87 SS G_CDS: -2.37 Total: 63.50 kcal Atomic # 6 Polarization: 31.69 SS G_CDS: 3.22 Total: 34.91 kcal Atomic # 7 Polarization: -21.45 SS G_CDS: -1.39 Total: -22.84 kcal Atomic # 8 Polarization: -169.62 SS G_CDS: -3.79 Total: -173.41 kcal Total: -93.51 -4.32 -97.83 kcal The number of atoms in the molecule is 40 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. REAL300009850718.mol2 41 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 44.146 kcal (2) G-P(sol) polarization free energy of solvation -93.506 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -49.360 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.324 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.831 kcal (6) G-S(sol) free energy of system = (1) + (5) -53.684 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.50 seconds