Wall clock time and date at job start Mon Jan 13 2020 18:47:16 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV 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 18:47:16 Heat of formation + Delta-G solvation = 168.296540 kcal Electronic energy + Delta-G solvation = -26391.389156 eV Core-core repulsion = 22378.787978 eV Total energy + Delta-G solvation = -4012.601178 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 = 2.14 seconds Orbital eigenvalues (eV) -40.93021 -40.41718 -39.62120 -36.34008 -35.39871 -33.45556 -32.13317 -31.95135 -31.04979 -30.38832 -30.10640 -28.34372 -26.95143 -26.01260 -24.43803 -22.95670 -22.09489 -21.11416 -20.41590 -19.05233 -18.52467 -17.59470 -16.62758 -16.43590 -16.07305 -15.55526 -15.41525 -14.92290 -14.58573 -14.35159 -13.97352 -13.81776 -13.68766 -13.41956 -13.27924 -13.14772 -12.90262 -12.81206 -12.45439 -12.13630 -11.89578 -11.67345 -11.57995 -10.76668 -10.64198 -10.55941 -10.48158 -10.21730 -10.01413 -9.77035 -9.62182 -9.37965 -8.88055 -8.74484 -8.38984 -8.18670 -8.15940 -7.45481 -5.67890 -2.11496 0.18114 0.23938 2.62983 2.89748 3.19414 3.64355 3.76703 4.03683 4.21779 4.24481 4.50724 4.55718 4.69635 4.70030 4.84135 4.92802 4.96297 5.09491 5.22832 5.24270 5.37909 5.40980 5.47317 5.59742 5.66674 5.68010 5.68908 5.73662 5.90128 6.18021 6.25555 6.36494 6.48238 6.67488 6.72616 6.91178 7.15244 7.30296 7.61732 7.72343 8.16883 8.26007 8.47574 8.77154 11.52654 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 -0.122 4.122 2 C 0.015 3.985 3 C 0.131 3.869 4 N -0.616 5.616 5 C 0.077 3.923 6 C 0.512 3.488 7 O -0.516 6.516 8 C -0.157 4.157 9 C 0.127 3.873 10 O -0.361 6.361 11 O -0.585 6.585 12 C 0.234 3.766 13 C -0.123 4.123 14 C -0.084 4.084 15 C -0.107 4.107 16 C -0.094 4.094 17 C -0.075 4.075 18 C 0.063 3.937 19 N -0.381 5.381 20 N -0.201 5.201 21 N -0.202 5.202 22 N -0.393 5.393 23 H 0.063 0.937 24 H 0.048 0.952 25 H 0.040 0.960 26 H 0.069 0.931 27 H 0.071 0.929 28 H 0.091 0.909 29 H 0.054 0.946 30 H 0.075 0.925 31 H 0.067 0.933 32 H 0.096 0.904 33 H 0.099 0.901 34 H 0.103 0.897 35 H 0.352 0.648 36 H 0.163 0.837 37 H 0.158 0.842 38 H 0.150 0.850 39 H 0.159 0.841 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.619 22.831 -25.824 35.099 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 -0.181 4.181 2 C -0.008 4.008 3 C 0.008 3.992 4 N -0.350 5.350 5 C -0.066 4.066 6 C 0.299 3.701 7 O -0.390 6.390 8 C -0.197 4.197 9 C 0.063 3.937 10 O -0.299 6.299 11 O -0.417 6.417 12 C 0.217 3.783 13 C -0.141 4.141 14 C -0.102 4.102 15 C -0.124 4.124 16 C -0.112 4.112 17 C -0.075 4.075 18 C -0.220 4.220 19 N -0.246 5.246 20 N -0.193 5.193 21 N -0.193 5.193 22 N -0.257 5.257 23 H 0.082 0.918 24 H 0.067 0.933 25 H 0.059 0.941 26 H 0.088 0.912 27 H 0.089 0.911 28 H 0.109 0.891 29 H 0.072 0.928 30 H 0.093 0.907 31 H 0.086 0.914 32 H 0.114 0.886 33 H 0.117 0.883 34 H 0.120 0.880 35 H 0.189 0.811 36 H 0.180 0.820 37 H 0.176 0.824 38 H 0.167 0.833 39 H 0.177 0.823 Dipole moment (debyes) X Y Z Total from point charges -6.686 22.607 -24.770 34.195 hybrid contribution -0.422 -0.587 -0.197 0.749 sum -7.107 22.019 -24.967 34.040 Atomic orbital electron populations 1.21658 0.94111 1.00330 1.01970 1.19246 0.95714 0.93005 0.92869 1.21531 0.99348 0.92883 0.85405 1.47929 1.19452 1.53914 1.13754 1.21789 0.94242 1.02560 0.88048 1.20273 0.80961 0.79099 0.89742 1.90777 1.50201 1.59564 1.38489 1.22320 0.97844 1.01626 0.97893 1.20140 0.89863 0.91550 0.92148 1.95030 1.42463 1.52447 1.40006 1.93460 1.44455 1.55359 1.48459 1.31155 0.85569 0.73876 0.87663 1.21655 1.03489 0.95843 0.93120 1.21219 0.95311 0.93331 1.00295 1.21473 0.95564 1.00144 0.95268 1.21137 1.00694 0.94072 0.95318 1.23016 0.91123 0.96663 0.96730 1.25008 1.04878 0.97983 0.94135 1.74610 1.23745 1.25245 1.00988 1.77936 1.11907 1.02325 1.27096 1.77912 1.22277 1.23426 0.95694 1.74606 1.19304 1.15648 1.16188 0.91752 0.93329 0.94105 0.91214 0.91060 0.89091 0.92789 0.90653 0.91399 0.88620 0.88299 0.87983 0.81121 0.81995 0.82419 0.83265 0.82344 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 35. 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 -0.12 -2.83 7.92 37.16 0.29 -2.53 16 2 C 0.01 0.34 3.06 -91.77 -0.28 0.06 16 3 C 0.13 2.63 4.98 -4.04 -0.02 2.61 16 4 N -0.62 -9.62 2.76 -181.57 -0.50 -10.12 16 5 C 0.08 0.82 10.24 59.85 0.61 1.43 16 6 C 0.51 8.29 6.14 -10.98 -0.07 8.22 16 7 O -0.52 -10.72 13.23 -8.06 -0.11 -10.82 16 8 C -0.16 -1.74 3.94 -27.88 -0.11 -1.85 16 9 C 0.13 1.57 3.12 -27.97 -0.09 1.48 16 10 O -0.36 -6.35 13.97 -63.28 -0.88 -7.23 16 11 O -0.59 -9.97 18.54 -56.58 -1.05 -11.02 16 12 C 0.23 2.26 10.27 -38.81 -0.40 1.86 16 13 C -0.12 -0.69 10.09 -39.33 -0.40 -1.09 16 14 C -0.08 -0.20 10.04 -39.58 -0.40 -0.60 16 15 C -0.11 -0.22 10.04 -39.47 -0.40 -0.62 16 16 C -0.09 -0.37 10.04 -39.63 -0.40 -0.77 16 17 C -0.07 -0.60 5.56 -104.36 -0.58 -1.18 16 18 C 0.06 1.84 6.87 -156.72 -1.08 0.76 16 19 N -0.38 -12.13 12.43 32.44 0.40 -11.73 16 20 N -0.20 -6.71 13.47 60.35 0.81 -5.90 16 21 N -0.20 -6.71 13.47 60.35 0.81 -5.89 16 22 N -0.39 -12.44 12.43 32.44 0.40 -12.04 16 23 H 0.06 1.63 8.00 -51.93 -0.42 1.21 16 24 H 0.05 1.04 6.06 -51.92 -0.31 0.73 16 25 H 0.04 0.95 8.14 -51.93 -0.42 0.52 16 26 H 0.07 1.53 8.14 -51.93 -0.42 1.11 16 27 H 0.07 1.39 8.07 -51.93 -0.42 0.97 16 28 H 0.09 2.06 7.42 -51.93 -0.39 1.68 16 29 H 0.05 0.46 8.14 -51.93 -0.42 0.04 16 30 H 0.07 0.83 8.07 -51.93 -0.42 0.41 16 31 H 0.07 0.56 6.44 -51.93 -0.33 0.22 16 32 H 0.10 0.68 8.11 -51.93 -0.42 0.25 16 33 H 0.10 1.03 7.40 -51.93 -0.38 0.65 16 34 H 0.10 1.31 7.93 -51.93 -0.41 0.90 16 35 H 0.35 5.35 9.30 45.56 0.42 5.78 16 36 H 0.16 0.73 8.06 -52.49 -0.42 0.31 16 37 H 0.16 -0.10 8.06 -52.49 -0.42 -0.52 16 38 H 0.15 -0.12 8.06 -52.49 -0.42 -0.54 16 39 H 0.16 0.25 8.06 -52.48 -0.42 -0.18 16 LS Contribution 336.08 15.07 5.06 5.06 Total: -1.00 -43.96 336.08 -4.39 -48.35 By element: Atomic # 1 Polarization: 19.58 SS G_CDS: -6.04 Total: 13.54 kcal Atomic # 6 Polarization: 11.09 SS G_CDS: -3.30 Total: 7.79 kcal Atomic # 7 Polarization: -47.61 SS G_CDS: 1.93 Total: -45.68 kcal Atomic # 8 Polarization: -27.03 SS G_CDS: -2.04 Total: -29.07 kcal Total LS contribution 5.06 Total: 5.06 kcal Total: -43.96 -4.39 -48.35 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 216.649 kcal (2) G-P(sol) polarization free energy of solvation -43.963 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 172.686 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.389 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.352 kcal (6) G-S(sol) free energy of system = (1) + (5) 168.297 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.14 seconds