Wall clock time and date at job start Mon Jan 13 2020 18:47:06 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 C 2 2 C 1.53001 * 1 3 3 C 1.53000 * 109.47411 * 2 1 4 4 N 1.46496 * 109.46986 * 295.00259 * 3 2 1 5 5 C 1.46504 * 119.99884 * 269.99545 * 4 3 2 6 6 C 1.34777 * 120.00258 * 90.00200 * 4 3 2 7 7 O 1.21279 * 120.00166 * 359.97438 * 6 4 3 8 8 C 1.50706 * 119.99762 * 179.97438 * 6 4 3 9 9 C 1.53002 * 109.46925 * 179.97438 * 8 6 4 10 10 O 1.42666 * 109.49953 * 294.22752 * 9 8 6 11 Xx 1.42027 * 108.83560 * 239.99946 * 10 9 8 12 11 O 1.42004 * 126.48678 * 179.97438 * 11 10 9 13 12 C 1.57022 * 107.03601 * 0.03402 * 11 10 9 14 13 C 1.39042 * 132.98058 * 179.97438 * 13 11 10 15 14 C 1.38111 * 119.71476 * 180.02562 * 14 13 11 16 15 C 1.38357 * 120.05478 * 359.97438 * 15 14 13 17 16 C 1.38413 * 120.37669 * 0.02562 * 16 15 14 18 17 C 1.37930 * 120.07668 * 359.97438 * 17 16 15 19 18 C 1.50696 * 109.46884 * 120.00004 * 2 1 3 20 19 N 1.32100 * 126.53808 * 299.68753 * 19 2 1 21 20 N 1.28940 * 107.64585 * 179.87197 * 20 19 2 22 21 N 1.28790 * 108.89261 * 0.39714 * 21 20 19 23 22 N 1.28941 * 108.89087 * 359.74792 * 22 21 20 24 23 H 1.09005 * 109.47154 * 300.00256 * 1 2 3 25 24 H 1.09008 * 109.47286 * 59.99558 * 1 2 3 26 25 H 1.08999 * 109.47705 * 180.02562 * 1 2 3 27 26 H 1.08997 * 109.46820 * 239.99763 * 2 1 3 28 27 H 1.09000 * 109.47214 * 174.99565 * 3 2 1 29 28 H 1.09000 * 109.46955 * 54.99781 * 3 2 1 30 29 H 1.08999 * 109.47441 * 270.00307 * 5 4 3 31 30 H 1.09005 * 109.47121 * 30.00515 * 5 4 3 32 31 H 1.08997 * 109.47160 * 150.00168 * 5 4 3 33 32 H 1.09000 * 109.47318 * 299.99141 * 8 6 4 34 33 H 1.09000 * 109.47161 * 59.99772 * 8 6 4 35 34 H 1.09003 * 109.49921 * 54.29224 * 9 8 6 36 35 H 0.96699 * 114.00261 * 0.07306 * 12 11 10 37 36 H 1.07994 * 120.14532 * 0.04939 * 14 13 11 38 37 H 1.07999 * 119.97677 * 180.02562 * 15 14 13 39 38 H 1.07995 * 119.81092 * 180.02562 * 16 15 14 40 39 H 1.08003 * 119.96072 * 179.97438 * 17 16 15 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 7 1.6525 2.0974 -1.2518 5 6 2.5428 2.0417 -2.4139 6 6 0.4769 2.7514 -1.3343 7 8 -0.2603 2.7973 -0.3724 8 6 0.0786 3.4257 -2.6219 9 6 -1.2892 4.0890 -2.4483 10 8 -2.2825 3.0856 -2.2432 11 8 -4.3981 2.3594 -3.4387 12 6 -2.8056 4.3571 -4.2178 13 6 -3.3498 4.9039 -5.3746 14 6 -2.7171 5.9639 -5.9940 15 6 -1.5473 6.4783 -5.4638 16 6 -1.0030 5.9363 -4.3123 17 6 -1.6261 4.8776 -3.6852 18 6 2.0323 -0.7104 1.2304 19 7 1.7988 -0.3702 2.4854 20 7 2.3981 -1.2265 3.2404 21 7 3.0050 -2.0853 2.4969 22 7 2.7948 -1.7889 1.2598 23 1 -0.3634 0.5139 0.8900 24 1 -0.3634 0.5139 -0.8900 25 1 -0.3634 -1.0276 0.0005 26 1 1.8933 -0.5139 -0.8900 27 1 3.1264 1.4437 0.0896 28 1 1.6054 1.9815 0.8418 29 1 3.2231 2.8930 -2.3916 30 1 3.1180 1.1161 -2.3868 31 1 1.9498 2.0743 -3.3278 32 1 0.8194 4.1823 -2.8802 33 1 0.0238 2.6839 -3.4186 34 1 -1.2632 4.7565 -1.5869 35 1 -4.4980 1.6847 -2.7533 36 1 -4.2633 4.5018 -5.7868 37 1 -3.1362 6.3921 -6.8925 38 1 -1.0560 7.3075 -5.9511 39 1 -0.0893 6.3429 -3.9045 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 REAL300019760942.mol2 40 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 18:47:06 Heat of formation + Delta-G solvation = 128.935017 kcal Electronic energy + Delta-G solvation = -26393.096000 eV Core-core repulsion = 22378.787978 eV Total energy + Delta-G solvation = -4014.308022 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.147 amu Computer time = 9.19 seconds Orbital eigenvalues (eV) -43.43162 -41.34995 -40.68933 -37.58644 -36.56413 -35.12469 -32.92947 -32.74653 -32.57524 -31.76727 -31.31135 -30.48830 -28.26915 -27.24114 -25.44151 -24.06278 -23.44453 -22.94663 -21.97329 -20.95599 -19.98364 -18.44856 -17.57934 -17.34984 -17.13374 -16.77568 -16.26940 -16.18878 -15.90674 -15.40873 -15.24088 -15.19427 -15.05555 -14.51556 -14.27172 -14.10253 -14.06597 -13.83149 -13.69759 -13.63429 -13.08223 -12.87292 -12.80188 -12.64102 -12.41251 -12.35443 -11.91469 -11.27003 -11.08115 -10.99978 -10.81835 -10.75030 -10.70800 -10.63539 -10.28103 -10.06864 -9.78417 -9.57230 -6.80078 -2.79372 -0.53803 -0.27228 1.67022 1.94090 2.09566 2.13187 2.19987 2.83341 2.88657 3.41715 3.53620 3.63546 3.75459 3.77048 3.86017 3.92387 4.03597 4.10514 4.26926 4.27703 4.31852 4.41524 4.51001 4.57927 4.63320 4.72977 4.76813 4.77964 4.81493 4.90460 4.95409 4.97809 5.04795 5.08650 5.34102 5.41857 5.45193 5.50260 5.59762 5.89426 6.24794 6.46008 6.49324 7.26662 8.98073 Molecular weight = 303.15amu Principal moments of inertia in cm(-1) A = 0.026746 B = 0.003327 C = 0.003111 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1046.650106 B = 8413.152460 C = 8997.325748 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.105 4.105 2 C 0.017 3.983 3 C 0.146 3.854 4 N -0.614 5.614 5 C 0.068 3.932 6 C 0.501 3.499 7 O -0.574 6.574 8 C -0.143 4.143 9 C 0.110 3.890 10 O -0.452 6.452 11 O -0.791 6.791 12 C 0.259 3.741 13 C -0.120 4.120 14 C -0.045 4.045 15 C -0.067 4.067 16 C -0.059 4.059 17 C -0.075 4.075 18 C 0.074 3.926 19 N -0.401 5.401 20 N -0.221 5.221 21 N -0.218 5.218 22 N -0.406 5.406 23 H 0.033 0.967 24 H 0.061 0.939 25 H 0.031 0.969 26 H 0.090 0.910 27 H 0.081 0.919 28 H 0.057 0.943 29 H 0.087 0.913 30 H 0.070 0.930 31 H 0.099 0.901 32 H 0.155 0.845 33 H 0.109 0.891 34 H 0.104 0.896 35 H 0.322 0.678 36 H 0.176 0.824 37 H 0.216 0.784 38 H 0.214 0.786 39 H 0.210 0.790 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.827 29.881 -32.265 44.067 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 C -0.163 4.163 2 C -0.006 4.006 3 C 0.021 3.979 4 N -0.347 5.347 5 C -0.073 4.073 6 C 0.291 3.709 7 O -0.452 6.452 8 C -0.182 4.182 9 C 0.046 3.954 10 O -0.399 6.399 11 O -0.619 6.619 12 C 0.251 3.749 13 C -0.138 4.138 14 C -0.062 4.062 15 C -0.084 4.084 16 C -0.076 4.076 17 C -0.076 4.076 18 C -0.209 4.209 19 N -0.265 5.265 20 N -0.213 5.213 21 N -0.209 5.209 22 N -0.270 5.270 23 H 0.052 0.948 24 H 0.080 0.920 25 H 0.050 0.950 26 H 0.108 0.892 27 H 0.099 0.901 28 H 0.075 0.925 29 H 0.106 0.894 30 H 0.089 0.911 31 H 0.117 0.883 32 H 0.173 0.827 33 H 0.127 0.873 34 H 0.121 0.879 35 H 0.154 0.846 36 H 0.193 0.807 37 H 0.233 0.767 38 H 0.231 0.769 39 H 0.226 0.774 Dipole moment (debyes) X Y Z Total from point charges -2.893 29.725 -31.346 43.296 hybrid contribution -1.149 -2.003 1.406 2.704 sum -4.043 27.722 -29.940 41.003 Atomic orbital electron populations 1.21464 0.94336 0.99364 1.01185 1.19467 0.95193 0.95032 0.90902 1.21033 0.99229 0.90461 0.87153 1.47995 1.20245 1.52932 1.13544 1.22183 0.94365 1.03909 0.86873 1.21290 0.80118 0.78607 0.90883 1.90769 1.51841 1.61595 1.41004 1.22358 0.98367 1.02806 0.94698 1.20504 0.90434 0.91554 0.92877 1.95177 1.49105 1.55804 1.39765 1.93356 1.60691 1.56769 1.51087 1.30140 0.87946 0.68203 0.88637 1.22301 1.04486 0.96178 0.90814 1.22063 0.94382 0.89371 1.00414 1.22348 0.93789 0.99412 0.92849 1.21747 1.01196 0.89833 0.94855 1.22343 0.90894 0.98057 0.96281 1.25866 1.02906 0.96972 0.95196 1.74591 1.24252 1.25475 1.02177 1.77901 1.12660 1.02907 1.27821 1.77859 1.22854 1.23853 0.96383 1.74565 1.20281 1.16543 1.15612 0.94758 0.91974 0.94980 0.89188 0.90085 0.92466 0.89434 0.91086 0.88271 0.82703 0.87291 0.87937 0.84605 0.80703 0.76705 0.76897 0.77379 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 153. 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 C -0.11 -5.13 7.92 71.98 0.57 -4.56 16 2 C 0.02 0.80 3.06 -11.54 -0.04 0.76 16 3 C 0.15 5.86 4.98 86.38 0.43 6.29 16 4 N -0.61 -18.09 2.76 -846.75 -2.34 -20.43 16 5 C 0.07 1.13 10.24 127.77 1.31 2.44 16 6 C 0.50 16.01 6.14 87.66 0.54 16.54 16 7 O -0.57 -25.36 13.23 9.99 0.13 -25.23 16 8 C -0.14 -2.73 3.94 29.85 0.12 -2.62 16 9 C 0.11 2.67 3.12 29.79 0.09 2.77 16 10 O -0.45 -18.55 13.97 -122.16 -1.71 -20.26 16 11 O -0.79 -37.56 18.54 -128.57 -2.38 -39.95 16 12 C 0.26 4.68 10.27 22.77 0.23 4.92 16 13 C -0.12 -0.74 10.09 22.43 0.23 -0.52 16 14 C -0.05 0.27 10.04 22.27 0.22 0.49 16 15 C -0.07 0.59 10.04 22.34 0.22 0.81 16 16 C -0.06 0.16 10.04 22.24 0.22 0.38 16 17 C -0.08 -0.86 5.56 -19.69 -0.11 -0.97 16 18 C 0.07 4.42 6.87 138.58 0.95 5.37 16 19 N -0.40 -26.20 12.43 -51.29 -0.64 -26.84 16 20 N -0.22 -15.07 13.47 37.02 0.50 -14.57 16 21 N -0.22 -14.69 13.47 37.02 0.50 -14.19 16 22 N -0.41 -25.92 12.43 -51.29 -0.64 -26.56 16 23 H 0.03 1.85 8.00 -2.38 -0.02 1.83 16 24 H 0.06 2.86 6.06 -2.38 -0.01 2.85 16 25 H 0.03 1.56 8.14 -2.39 -0.02 1.54 16 26 H 0.09 3.88 8.14 -2.39 -0.02 3.86 16 27 H 0.08 3.07 8.07 -2.39 -0.02 3.05 16 28 H 0.06 2.69 7.42 -2.39 -0.02 2.67 16 29 H 0.09 0.94 8.14 -2.39 -0.02 0.92 16 30 H 0.07 1.30 8.07 -2.38 -0.02 1.28 16 31 H 0.10 1.06 6.44 -2.39 -0.02 1.04 16 32 H 0.16 1.00 8.11 -2.39 -0.02 0.98 16 33 H 0.11 1.93 7.40 -2.39 -0.02 1.92 16 34 H 0.10 2.65 7.93 -2.39 -0.02 2.63 16 35 H 0.32 15.24 9.30 -74.06 -0.69 14.55 16 36 H 0.18 1.08 8.06 -2.91 -0.02 1.06 16 37 H 0.22 -3.08 8.06 -2.91 -0.02 -3.10 16 38 H 0.21 -3.77 8.06 -2.91 -0.02 -3.80 16 39 H 0.21 -2.06 8.06 -2.91 -0.02 -2.09 16 Total: -1.00 -122.15 336.08 -2.58 -124.73 By element: Atomic # 1 Polarization: 32.19 SS G_CDS: -1.00 Total: 31.19 kcal Atomic # 6 Polarization: 27.11 SS G_CDS: 5.00 Total: 32.11 kcal Atomic # 7 Polarization: -99.98 SS G_CDS: -2.62 Total: -102.59 kcal Atomic # 8 Polarization: -81.48 SS G_CDS: -3.96 Total: -85.43 kcal Total: -122.15 -2.58 -124.73 kcal The number of atoms in the molecule is 39 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. REAL300019760942.mol2 40 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 253.665 kcal (2) G-P(sol) polarization free energy of solvation -122.151 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 131.514 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.579 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -124.730 kcal (6) G-S(sol) free energy of system = (1) + (5) 128.935 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.19 seconds