Wall clock time and date at job start Mon Jan 13 2020 18:56:40 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 1.21283 * 1 3 3 C 1.50702 * 119.99809 * 2 1 4 4 C 1.52992 * 109.47063 * 359.97438 * 3 2 1 5 5 O 1.42663 * 109.46749 * 65.13157 * 4 3 2 6 Xx 1.42107 * 108.79678 * 119.96322 * 5 4 3 7 6 O 1.42003 * 126.47925 * 180.02562 * 6 5 4 8 7 C 1.57023 * 107.04181 * 359.97438 * 6 5 4 9 8 C 1.39050 * 132.97782 * 180.02562 * 8 6 5 10 9 C 1.38106 * 119.71231 * 180.02562 * 9 8 6 11 10 C 1.38353 * 120.05533 * 0.02562 * 10 9 8 12 11 C 1.38408 * 120.38326 * 359.95502 * 11 10 9 13 12 C 1.37934 * 120.07448 * 0.05073 * 12 11 10 14 13 N 1.34780 * 120.00095 * 179.97438 * 2 1 3 15 14 C 1.46920 * 120.62991 * 174.56122 * 14 2 1 16 15 C 1.53628 * 108.54451 * 126.37249 * 15 14 2 17 16 C 1.53048 * 109.23787 * 54.85523 * 16 15 14 18 17 C 1.53044 * 109.53816 * 298.51463 * 17 16 15 19 18 C 1.46928 * 120.63079 * 354.84886 * 14 2 1 20 19 C 1.53004 * 109.58436 * 353.37069 * 19 14 2 21 20 C 1.50697 * 109.47272 * 83.52214 * 20 19 14 22 21 N 1.32103 * 126.53411 * 262.33332 * 21 20 19 23 22 N 1.28945 * 107.64409 * 179.87124 * 22 21 20 24 23 N 1.28791 * 108.88774 * 0.40049 * 23 22 21 25 24 N 1.28938 * 108.89383 * 359.74837 * 24 23 22 26 25 H 1.09003 * 109.46809 * 239.99810 * 3 2 1 27 26 H 1.09002 * 109.47160 * 119.99815 * 3 2 1 28 27 H 1.09000 * 109.50141 * 305.07705 * 4 3 2 29 28 H 0.96705 * 113.99769 * 359.97438 * 7 6 5 30 29 H 1.08005 * 120.14523 * 359.72251 * 9 8 6 31 30 H 1.07997 * 119.97586 * 180.02562 * 10 9 8 32 31 H 1.08006 * 119.80623 * 179.97438 * 11 10 9 33 32 H 1.07993 * 119.96370 * 180.02562 * 12 11 10 34 33 H 1.08998 * 109.59166 * 246.20373 * 15 14 2 35 34 H 1.09003 * 109.59005 * 6.63675 * 15 14 2 36 35 H 1.09000 * 109.63045 * 294.87141 * 16 15 14 37 36 H 1.08992 * 109.43660 * 174.72546 * 16 15 14 38 37 H 1.09000 * 109.45609 * 178.49240 * 17 16 15 39 38 H 1.08996 * 109.44500 * 58.52658 * 17 16 15 40 39 H 1.09002 * 109.49530 * 301.41056 * 18 17 16 41 40 H 1.08997 * 109.52002 * 181.33107 * 18 17 16 42 41 H 1.08999 * 109.58473 * 113.79374 * 19 14 2 43 42 H 1.08998 * 109.46381 * 203.52166 * 20 19 14 44 43 H 1.08997 * 109.47126 * 323.51730 * 20 19 14 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 0.9721 2.4680 -0.0006 5 8 0.2327 2.4620 1.2194 6 8 -0.0933 4.0785 3.1471 7 6 1.4358 4.5356 1.0056 8 6 2.0013 5.7974 1.1524 9 6 2.8448 6.2874 0.1748 10 6 3.1243 5.5248 -0.9452 11 6 2.5635 4.2682 -1.0943 12 6 1.7195 3.7685 -0.1245 13 7 1.8868 -1.1672 0.0005 14 6 3.3509 -1.1862 -0.1193 15 6 3.9264 -1.9992 1.0504 16 6 3.2793 -3.3860 1.0672 17 6 1.7699 -3.2441 1.2761 18 6 1.1706 -2.4451 0.1146 19 6 -0.3117 -2.1798 0.3854 20 6 -1.0215 -1.9184 -0.9180 21 7 -1.3123 -0.7366 -1.4318 22 7 -1.9159 -0.9361 -2.5538 23 7 -2.0184 -2.2044 -2.7523 24 7 -1.4767 -2.8272 -1.7618 25 1 2.5930 1.3628 -0.8900 26 1 2.5929 1.3629 0.8900 27 1 0.2871 2.3606 -0.8417 28 1 -0.6755 3.4155 3.5431 29 1 1.7780 6.3937 2.0248 30 1 3.2867 7.2667 0.2846 31 1 3.7842 5.9121 -1.7075 32 1 2.7866 3.6786 -1.9711 33 1 3.6343 -1.6497 -1.0642 34 1 3.7341 -0.1665 -0.0807 35 1 3.7160 -1.4882 1.9900 36 1 5.0041 -2.1021 0.9250 37 1 3.7046 -3.9753 1.8796 38 1 3.4690 -3.8865 0.1177 39 1 1.5799 -2.7215 2.2136 40 1 1.3125 -4.2329 1.3116 41 1 1.2798 -3.0091 -0.8117 42 1 -0.7535 -3.0496 0.8716 43 1 -0.4126 -1.3103 1.0348 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 REAL300020216280.mol2 44 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 18:56:40 Heat of formation + Delta-G solvation = 173.635944 kcal Electronic energy + Delta-G solvation = -31231.964945 eV Core-core repulsion = 26935.831542 eV Total energy + Delta-G solvation = -4296.133404 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.163 amu Computer time = 12.75 seconds Orbital eigenvalues (eV) -43.17571 -41.49165 -40.84328 -38.36069 -36.75727 -34.69455 -33.70874 -32.73135 -32.63887 -32.56669 -31.77754 -31.37999 -30.62557 -28.04290 -25.96028 -25.21952 -23.71718 -23.31131 -22.79125 -22.30479 -21.49016 -21.11214 -19.76588 -18.20693 -17.32587 -17.27690 -16.94586 -16.35071 -16.12436 -15.96027 -15.94123 -15.61486 -15.34665 -15.24119 -15.16862 -14.63249 -14.53796 -14.38523 -14.17486 -13.99625 -13.73006 -13.62708 -13.52899 -13.36517 -13.00261 -12.71828 -12.41541 -12.17637 -12.00972 -11.70743 -11.60964 -11.48350 -11.06884 -11.04745 -10.99206 -10.65346 -10.45204 -10.36355 -10.31686 -9.86496 -9.77517 -9.54421 -9.23614 -6.78679 -2.80526 -0.54523 -0.29298 1.99613 2.07382 2.18087 2.28510 2.46318 2.82997 2.89539 3.41283 3.63739 3.73535 3.75756 3.78455 3.83992 3.95977 4.03351 4.07249 4.13384 4.26130 4.27180 4.31433 4.33808 4.44504 4.53067 4.55863 4.65122 4.70829 4.76026 4.80143 4.88158 4.92901 4.99367 5.01852 5.07173 5.12315 5.17984 5.23818 5.31896 5.43215 5.47693 5.52113 5.85361 5.93652 6.20051 6.50891 6.54109 6.70497 7.69455 9.27028 Molecular weight = 329.16amu Principal moments of inertia in cm(-1) A = 0.011627 B = 0.004472 C = 0.003859 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2407.554936 B = 6259.055957 C = 7253.534083 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.491 6.491 2 C 0.462 3.538 3 C -0.135 4.135 4 C 0.115 3.885 5 O -0.437 6.437 6 O -0.792 6.792 7 C 0.257 3.743 8 C -0.115 4.115 9 C -0.043 4.043 10 C -0.066 4.066 11 C -0.067 4.067 12 C -0.078 4.078 13 N -0.620 5.620 14 C 0.102 3.898 15 C -0.127 4.127 16 C -0.114 4.114 17 C -0.122 4.122 18 C 0.171 3.829 19 C -0.007 4.007 20 C 0.081 3.919 21 N -0.344 5.344 22 N -0.248 5.248 23 N -0.235 5.235 24 N -0.423 5.423 25 H 0.129 0.871 26 H 0.109 0.891 27 H 0.083 0.917 28 H 0.321 0.679 29 H 0.181 0.819 30 H 0.223 0.777 31 H 0.215 0.785 32 H 0.196 0.804 33 H 0.066 0.934 34 H 0.108 0.892 35 H 0.063 0.937 36 H 0.106 0.894 37 H 0.087 0.913 38 H 0.063 0.937 39 H 0.064 0.936 40 H 0.076 0.924 41 H 0.038 0.962 42 H 0.056 0.944 43 H 0.089 0.911 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 29.300 16.592 3.190 33.822 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 -0.362 6.362 2 C 0.250 3.750 3 C -0.175 4.175 4 C 0.051 3.949 5 O -0.384 6.384 6 O -0.620 6.620 7 C 0.249 3.751 8 C -0.132 4.132 9 C -0.060 4.060 10 C -0.082 4.082 11 C -0.084 4.084 12 C -0.079 4.079 13 N -0.357 5.357 14 C -0.019 4.019 15 C -0.165 4.165 16 C -0.151 4.151 17 C -0.160 4.160 18 C 0.066 3.934 19 C -0.047 4.047 20 C -0.202 4.202 21 N -0.207 5.207 22 N -0.241 5.241 23 N -0.227 5.227 24 N -0.289 5.289 25 H 0.147 0.853 26 H 0.127 0.873 27 H 0.099 0.901 28 H 0.153 0.847 29 H 0.199 0.801 30 H 0.239 0.761 31 H 0.232 0.768 32 H 0.213 0.787 33 H 0.085 0.915 34 H 0.126 0.874 35 H 0.082 0.918 36 H 0.124 0.876 37 H 0.106 0.894 38 H 0.082 0.918 39 H 0.083 0.917 40 H 0.095 0.905 41 H 0.056 0.944 42 H 0.075 0.925 43 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges 28.415 17.317 2.124 33.343 hybrid contribution -2.016 -1.638 1.623 3.063 sum 26.399 15.679 3.747 30.932 Atomic orbital electron populations 1.91131 1.14456 1.86473 1.44185 1.21310 0.88948 0.86382 0.78406 1.22188 0.98581 0.90855 1.05894 1.20354 0.92741 0.89808 0.91977 1.95115 1.57505 1.56994 1.28765 1.93366 1.69896 1.43620 1.55093 1.30144 0.82114 0.92101 0.70718 1.22332 0.96236 0.90519 1.04137 1.22092 0.92900 1.02386 0.88605 1.22317 0.96731 0.90804 0.98398 1.21668 0.92488 0.97767 0.96523 1.22299 0.99324 0.95063 0.91172 1.48100 1.08206 1.04596 1.74807 1.22086 0.77505 1.03039 0.99285 1.21983 1.01299 0.95212 0.97976 1.21507 0.92833 0.97912 1.02858 1.21941 0.97862 0.99616 0.96580 1.20921 0.89689 0.84866 0.97970 1.20106 0.93243 1.00745 0.90619 1.25748 1.06443 0.86873 1.01117 1.74941 1.15283 1.26619 1.03882 1.77938 1.20376 1.11820 1.13928 1.77766 1.22352 1.01231 1.21311 1.74497 1.18407 1.32617 1.03368 0.85317 0.87323 0.90086 0.84698 0.80144 0.76092 0.76846 0.78684 0.91543 0.87417 0.91801 0.87562 0.89440 0.91804 0.91746 0.90506 0.94441 0.92521 0.89268 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 165. 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 -0.49 -27.00 7.31 10.68 0.08 -26.92 16 2 C 0.46 19.31 7.28 87.66 0.64 19.95 16 3 C -0.14 -3.98 3.75 29.85 0.11 -3.87 16 4 C 0.12 4.07 3.12 29.79 0.09 4.16 16 5 O -0.44 -21.52 13.93 -121.95 -1.70 -23.22 16 6 O -0.79 -40.68 18.54 -128.58 -2.38 -43.06 16 7 C 0.26 6.28 10.28 22.77 0.23 6.51 16 8 C -0.11 -1.23 10.09 22.43 0.23 -1.01 16 9 C -0.04 0.05 10.04 22.27 0.22 0.28 16 10 C -0.07 0.16 10.04 22.34 0.22 0.38 16 11 C -0.07 -0.42 10.04 22.24 0.22 -0.20 16 12 C -0.08 -1.59 5.56 -19.69 -0.11 -1.70 16 13 N -0.62 -22.01 2.97 -794.19 -2.36 -24.37 16 14 C 0.10 2.27 6.38 86.51 0.55 2.82 16 15 C -0.13 -2.22 6.10 30.82 0.19 -2.04 16 16 C -0.11 -2.35 5.88 30.63 0.18 -2.17 16 17 C -0.12 -3.56 5.25 30.67 0.16 -3.40 16 18 C 0.17 6.85 2.91 44.97 0.13 6.99 16 19 C -0.01 -0.35 4.94 29.85 0.15 -0.20 16 20 C 0.08 5.17 6.88 138.58 0.95 6.12 16 21 N -0.34 -23.65 9.15 -51.30 -0.47 -24.12 16 22 N -0.25 -17.78 13.47 37.02 0.50 -17.28 16 23 N -0.24 -16.76 13.47 37.02 0.50 -16.26 16 24 N -0.42 -28.77 12.43 -51.30 -0.64 -29.41 16 25 H 0.13 2.53 7.72 -2.39 -0.02 2.51 16 26 H 0.11 2.75 7.91 -2.39 -0.02 2.73 16 27 H 0.08 3.50 7.95 -2.39 -0.02 3.48 16 28 H 0.32 16.31 9.30 -74.05 -0.69 15.63 16 29 H 0.18 1.70 8.06 -2.91 -0.02 1.68 16 30 H 0.22 -2.42 8.06 -2.91 -0.02 -2.44 16 31 H 0.21 -2.53 8.06 -2.91 -0.02 -2.55 16 32 H 0.20 0.25 8.06 -2.91 -0.02 0.22 16 33 H 0.07 1.43 8.14 -2.39 -0.02 1.41 16 34 H 0.11 1.71 5.93 -2.39 -0.01 1.70 16 35 H 0.06 1.20 8.14 -2.39 -0.02 1.18 16 36 H 0.11 1.16 8.14 -2.39 -0.02 1.14 16 37 H 0.09 1.42 8.14 -2.39 -0.02 1.40 16 38 H 0.06 1.33 8.14 -2.39 -0.02 1.31 16 39 H 0.06 1.91 8.14 -2.39 -0.02 1.89 16 40 H 0.08 2.17 8.14 -2.39 -0.02 2.15 16 41 H 0.04 1.70 7.94 -2.39 -0.02 1.68 16 42 H 0.06 2.75 7.95 -2.39 -0.02 2.73 16 43 H 0.09 4.94 5.49 -26.69 -0.15 4.79 16 Total: -1.00 -125.88 349.22 -3.47 -129.35 By element: Atomic # 1 Polarization: 43.83 SS G_CDS: -1.17 Total: 42.66 kcal Atomic # 6 Polarization: 28.44 SS G_CDS: 4.18 Total: 32.62 kcal Atomic # 7 Polarization: -108.96 SS G_CDS: -2.47 Total: -111.42 kcal Atomic # 8 Polarization: -89.19 SS G_CDS: -4.00 Total: -93.20 kcal Total: -125.88 -3.47 -129.35 kcal The number of atoms in the molecule is 43 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. REAL300020216280.mol2 44 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 302.981 kcal (2) G-P(sol) polarization free energy of solvation -125.879 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 177.102 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.466 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.345 kcal (6) G-S(sol) free energy of system = (1) + (5) 173.636 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.76 seconds