Wall clock time and date at job start Fri Jan 17 2020 01:12:46 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= 0 * 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 1.53000 * 1 3 3 C 1.53001 * 109.47019 * 2 1 4 4 C 1.50695 * 109.47016 * 120.00163 * 2 1 3 5 5 C 1.38238 * 120.00183 * 120.00295 * 4 2 1 6 6 C 1.38227 * 119.99940 * 180.02562 * 5 4 2 7 7 C 1.38236 * 120.00493 * 359.97438 * 6 5 4 8 8 C 1.50699 * 120.00474 * 179.97438 * 7 6 5 9 9 N 1.46902 * 109.47159 * 219.99774 * 8 7 6 10 10 H 1.00900 * 109.46913 * 55.00204 * 9 8 7 11 11 H 1.00901 * 109.47118 * 295.00041 * 9 8 7 12 12 C 1.46900 * 109.46933 * 174.99905 * 9 8 7 13 13 C 1.50694 * 109.47048 * 179.97438 * 12 9 8 14 14 C 1.37959 * 120.06305 * 260.00348 * 13 12 9 15 15 C 1.38392 * 120.12322 * 180.29735 * 14 13 12 16 16 C 1.38351 * 120.24299 * 359.44539 * 15 14 13 17 17 C 1.38000 * 120.12009 * 0.55025 * 16 15 14 18 18 C 1.39375 * 119.87762 * 359.72903 * 17 16 15 19 Xx 1.56999 * 120.11777 * 180.02562 * 18 17 16 20 19 O 1.42001 * 119.99335 * 179.97438 * 19 18 17 21 20 O 1.41992 * 120.00302 * 359.97438 * 19 18 17 22 21 C 1.50704 * 109.47187 * 99.99752 * 8 7 6 23 22 O 1.21917 * 120.00060 * 119.99673 * 22 8 7 24 23 O 1.21923 * 119.99743 * 300.00285 * 22 8 7 25 24 C 1.38238 * 119.99371 * 0.25128 * 7 6 5 26 25 C 1.38234 * 120.00302 * 359.49288 * 25 7 6 27 26 H 1.09005 * 109.47171 * 59.99932 * 1 2 3 28 27 H 1.08998 * 109.47492 * 179.97438 * 1 2 3 29 28 H 1.08992 * 109.47313 * 300.00294 * 1 2 3 30 29 H 1.09001 * 109.47084 * 240.00268 * 2 1 3 31 30 H 1.09003 * 109.47199 * 180.02562 * 3 2 1 32 31 H 1.09005 * 109.47205 * 300.00047 * 3 2 1 33 32 H 1.08992 * 109.47317 * 59.99709 * 3 2 1 34 33 H 1.07998 * 119.99691 * 359.97438 * 5 4 2 35 34 H 1.08003 * 120.00375 * 179.97438 * 6 5 4 36 35 H 1.08996 * 109.46642 * 340.00253 * 8 7 6 37 36 H 1.09006 * 109.47246 * 60.00113 * 12 9 8 38 37 H 1.08997 * 109.46865 * 300.00330 * 12 9 8 39 38 H 1.08002 * 119.93511 * 0.02562 * 14 13 12 40 39 H 1.07998 * 119.87865 * 179.69847 * 15 14 13 41 40 H 1.07997 * 119.94223 * 180.27588 * 16 15 14 42 41 H 1.08003 * 120.06313 * 179.70126 * 17 16 15 43 42 H 0.96707 * 113.99586 * 180.02562 * 20 19 18 44 43 H 0.96705 * 113.99835 * 180.02562 * 21 19 18 45 44 H 1.08001 * 119.99714 * 179.72679 * 25 7 6 46 45 H 1.08000 * 119.99907 * 180.23055 * 26 25 7 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 2.0400 1.4425 0.0000 4 6 2.0323 -0.7104 1.2304 5 6 2.8271 -1.8343 1.1036 6 6 3.2873 -2.4863 2.2322 7 6 2.9534 -2.0141 3.4878 8 6 3.4547 -2.7252 4.7183 9 7 2.3905 -2.7620 5.7303 10 1 1.5628 -3.1806 5.3329 11 1 2.1805 -1.8224 6.0319 12 6 2.8370 -3.5577 6.8816 13 6 1.7456 -3.5950 7.9200 14 6 1.8062 -2.7602 9.0167 15 6 0.8077 -2.7978 9.9742 16 6 -0.2620 -3.6636 9.8319 17 6 -0.3328 -4.5030 8.7388 18 6 0.6729 -4.4735 7.7744 19 8 1.6236 -5.3929 5.5470 20 8 -0.4960 -6.3192 6.3826 21 6 4.6487 -1.9907 5.2715 22 8 4.6162 -1.5398 6.4037 23 8 5.6472 -1.8474 4.5866 24 6 2.1547 -0.8929 3.6146 25 6 1.6988 -0.2378 2.4859 26 1 -0.3634 0.5139 -0.8900 27 1 -0.3634 -1.0276 -0.0005 28 1 -0.3633 0.5138 0.8899 29 1 1.8933 -0.5138 -0.8900 30 1 3.1300 1.4425 -0.0005 31 1 1.6766 1.9564 -0.8900 32 1 1.6766 1.9563 0.8899 33 1 3.0877 -2.2035 0.1227 34 1 3.9080 -3.3646 2.1332 35 1 3.7434 -3.7433 4.4572 36 1 3.7312 -3.1056 7.3109 37 1 3.0639 -4.5727 6.5556 38 1 2.6367 -2.0792 9.1303 39 1 0.8617 -2.1460 10.8336 40 1 -1.0407 -3.6857 10.5798 41 1 -1.1658 -5.1819 8.6311 42 1 1.4902 -6.0139 4.8178 43 1 -0.4547 -6.8646 5.5851 44 1 1.8901 -0.5265 4.5955 45 1 1.0779 0.6403 2.5851 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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=0 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 REAL300018586631.mol2 46 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:12:46 Heat of formation + Delta-G solvation = 106.491780 kcal Electronic energy + Delta-G solvation = -28890.722433 eV Core-core repulsion = 24804.806912 eV Total energy + Delta-G solvation = -4085.915521 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 316.173 amu Computer time = 1.99 seconds Orbital eigenvalues (eV) -42.68839 -41.21559 -40.09281 -38.31633 -36.55670 -34.45080 -34.21800 -33.46368 -32.84098 -32.68580 -32.01736 -31.60132 -28.27455 -28.09224 -27.20802 -24.53962 -24.29317 -23.47946 -23.23757 -21.16907 -20.89526 -19.57986 -19.23876 -17.94423 -17.66365 -17.36039 -17.02780 -16.55554 -16.29999 -16.27481 -16.05044 -15.49733 -15.40239 -15.29885 -15.11361 -14.92423 -14.83877 -14.66739 -14.53547 -14.31557 -14.29173 -13.94889 -13.57242 -13.43254 -13.23572 -13.05242 -12.86243 -12.35206 -12.12717 -11.74641 -11.65813 -11.63630 -11.43999 -11.30744 -11.25281 -10.27390 -10.04678 -9.95374 -9.75443 -9.62269 -9.13759 -6.67248 -3.52428 -1.26101 -0.98868 0.12486 0.37748 0.89890 1.44713 2.03734 2.40256 2.58374 2.74217 2.84689 2.87973 3.03439 3.07216 3.09368 3.26352 3.45276 3.54927 3.68273 3.76425 3.86863 3.88672 3.89544 4.06001 4.07406 4.15679 4.20946 4.21839 4.27844 4.30614 4.33213 4.42848 4.43135 4.50529 4.55490 4.67777 4.83712 4.87957 4.88962 5.01043 5.05135 5.21120 5.29621 5.33946 5.43224 5.64733 5.91938 6.13149 6.40337 8.32454 8.61419 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.144 4.144 2 C -0.060 4.060 3 C -0.146 4.146 4 C -0.065 4.065 5 C -0.109 4.109 6 C -0.079 4.079 7 C -0.097 4.097 8 C 0.001 3.999 9 N -0.470 5.470 10 H 0.416 0.584 11 H 0.414 0.586 12 C 0.037 3.963 13 C -0.125 4.125 14 C -0.050 4.050 15 C -0.105 4.105 16 C -0.052 4.052 17 C -0.112 4.112 18 C 0.319 3.681 19 O -0.711 6.711 20 O -0.619 6.619 21 C 0.501 3.499 22 O -0.673 6.673 23 O -0.625 6.625 24 C -0.123 4.123 25 C -0.105 4.105 26 H 0.060 0.940 27 H 0.056 0.944 28 H 0.056 0.944 29 H 0.080 0.920 30 H 0.059 0.941 31 H 0.060 0.940 32 H 0.057 0.943 33 H 0.129 0.871 34 H 0.129 0.871 35 H 0.138 0.862 36 H 0.170 0.830 37 H 0.158 0.842 38 H 0.183 0.817 39 H 0.167 0.833 40 H 0.173 0.827 41 H 0.179 0.821 42 H 0.341 0.659 43 H 0.347 0.653 44 H 0.115 0.885 45 H 0.127 0.873 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.550 -0.873 6.348 14.091 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 -0.202 4.202 2 C -0.078 4.078 3 C -0.204 4.204 4 C -0.065 4.065 5 C -0.127 4.127 6 C -0.097 4.097 7 C -0.098 4.098 8 C -0.105 4.105 9 N 0.037 4.963 10 H 0.250 0.750 11 H 0.246 0.754 12 C -0.084 4.084 13 C -0.126 4.126 14 C -0.068 4.068 15 C -0.123 4.123 16 C -0.070 4.070 17 C -0.130 4.130 18 C 0.307 3.693 19 O -0.543 6.543 20 O -0.449 6.449 21 C 0.331 3.669 22 O -0.590 6.590 23 O -0.533 6.533 24 C -0.141 4.141 25 C -0.123 4.123 26 H 0.079 0.921 27 H 0.075 0.925 28 H 0.075 0.925 29 H 0.099 0.901 30 H 0.078 0.922 31 H 0.079 0.921 32 H 0.076 0.924 33 H 0.147 0.853 34 H 0.147 0.853 35 H 0.156 0.844 36 H 0.188 0.812 37 H 0.175 0.825 38 H 0.200 0.800 39 H 0.184 0.816 40 H 0.191 0.809 41 H 0.196 0.804 42 H 0.179 0.821 43 H 0.183 0.817 44 H 0.133 0.867 45 H 0.145 0.855 Dipole moment (debyes) X Y Z Total from point charges -11.801 0.053 7.632 14.054 hybrid contribution -0.730 -1.540 -1.887 2.543 sum -12.531 -1.487 5.745 13.865 Atomic orbital electron populations 1.21865 0.94055 1.02055 1.02200 1.20189 0.96103 0.96350 0.95190 1.21876 1.01608 0.94727 1.02158 1.19996 0.96552 0.95087 0.94886 1.21119 0.97492 0.95349 0.98767 1.20913 0.97795 0.99941 0.91072 1.19204 1.00069 0.97417 0.93112 1.24041 0.91627 1.07196 0.87606 1.43980 1.18304 1.18196 1.15785 0.74968 0.75403 1.22836 0.98428 1.02716 0.84446 1.20445 0.95510 0.97094 0.99527 1.21785 1.00366 0.95467 0.89177 1.21918 0.92488 0.98088 0.99787 1.21621 0.99374 0.92112 0.93899 1.21883 1.00303 1.01183 0.89620 1.29003 0.95460 0.78225 0.66634 1.93171 1.50495 1.63354 1.47318 1.93444 1.45267 1.62187 1.43961 1.17846 0.83859 0.79542 0.85659 1.90719 1.85487 1.59232 1.23580 1.90890 1.32890 1.64666 1.64811 1.20777 0.99302 0.95245 0.98790 1.20871 1.00257 0.99665 0.91546 0.92054 0.92508 0.92457 0.90135 0.92234 0.92059 0.92398 0.85339 0.85259 0.84446 0.81235 0.82503 0.79994 0.81565 0.80947 0.80380 0.82103 0.81672 0.86707 0.85525 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 26. 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 -0.14 0.17 9.01 37.16 0.33 0.51 16 2 C -0.06 0.02 3.09 -91.77 -0.28 -0.27 16 3 C -0.15 0.02 9.01 37.16 0.33 0.35 16 4 C -0.07 -0.06 4.78 -104.63 -0.50 -0.56 16 5 C -0.11 -0.16 9.67 -39.59 -0.38 -0.54 16 6 C -0.08 -0.17 9.67 -39.59 -0.38 -0.55 16 7 C -0.10 -0.15 4.74 -104.62 -0.50 -0.65 16 8 C 0.00 0.00 2.53 -70.01 -0.18 -0.18 16 9 N -0.47 2.07 1.10 -110.46 -0.12 1.95 16 10 H 0.42 -2.45 6.97 -39.29 -0.27 -2.73 16 11 H 0.41 -2.48 6.72 -39.29 -0.26 -2.75 16 12 C 0.04 -0.15 4.25 -4.98 -0.02 -0.17 16 13 C -0.12 0.79 5.38 -104.29 -0.56 0.23 16 14 C -0.05 0.41 9.66 -39.63 -0.38 0.03 16 15 C -0.11 1.00 10.04 -39.48 -0.40 0.61 16 16 C -0.05 0.48 10.03 -39.63 -0.40 0.09 16 17 C -0.11 0.75 9.75 -39.25 -0.38 0.37 16 18 C 0.32 -1.50 9.76 -38.72 -0.38 -1.88 16 19 O -0.71 0.51 12.35 -57.73 -0.71 -0.20 16 20 O -0.62 -1.30 17.25 -57.73 -1.00 -2.30 16 21 C 0.50 4.47 7.00 36.01 0.25 4.72 16 22 O -0.67 -6.41 14.79 -20.22 -0.30 -6.71 16 23 O -0.62 -9.52 17.87 -20.23 -0.36 -9.88 16 24 C -0.12 -0.03 9.30 -39.58 -0.37 -0.40 16 25 C -0.11 -0.05 8.71 -39.58 -0.34 -0.39 16 26 H 0.06 -0.09 8.14 -51.93 -0.42 -0.52 16 27 H 0.06 -0.06 8.14 -51.93 -0.42 -0.48 16 28 H 0.06 -0.09 7.39 -51.93 -0.38 -0.47 16 29 H 0.08 -0.05 7.88 -51.93 -0.41 -0.46 16 30 H 0.06 0.06 8.14 -51.93 -0.42 -0.37 16 31 H 0.06 -0.05 8.14 -51.93 -0.42 -0.47 16 32 H 0.06 -0.02 7.39 -51.93 -0.38 -0.40 16 33 H 0.13 -0.01 7.95 -52.49 -0.42 -0.43 16 34 H 0.13 0.19 8.04 -52.48 -0.42 -0.24 16 35 H 0.14 0.08 7.95 -51.93 -0.41 -0.34 16 36 H 0.17 -0.34 5.51 -51.93 -0.29 -0.63 16 37 H 0.16 -0.41 5.75 -51.93 -0.30 -0.71 16 38 H 0.18 -1.62 8.03 -52.49 -0.42 -2.04 16 39 H 0.17 -1.91 8.06 -52.49 -0.42 -2.34 16 40 H 0.17 -2.01 8.06 -52.49 -0.42 -2.43 16 41 H 0.18 -1.13 7.77 -52.48 -0.41 -1.54 16 42 H 0.34 -0.43 8.90 45.56 0.41 -0.02 16 43 H 0.35 0.00 8.90 45.56 0.41 0.40 16 44 H 0.11 -0.30 6.73 -52.49 -0.35 -0.65 16 45 H 0.13 -0.15 7.10 -52.49 -0.37 -0.52 16 LS Contribution 367.43 15.07 5.54 5.54 Total: 0.00 -22.09 367.43 -8.32 -30.42 By element: Atomic # 1 Polarization: -13.29 SS G_CDS: -6.83 Total: -20.12 kcal Atomic # 6 Polarization: 5.84 SS G_CDS: -4.53 Total: 1.30 kcal Atomic # 7 Polarization: 2.07 SS G_CDS: -0.12 Total: 1.95 kcal Atomic # 8 Polarization: -16.71 SS G_CDS: -2.37 Total: -19.08 kcal Total LS contribution 5.54 Total: 5.54 kcal Total: -22.09 -8.32 -30.42 kcal The number of atoms in the molecule is 45 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. REAL300018586631.mol2 46 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 136.907 kcal (2) G-P(sol) polarization free energy of solvation -22.095 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 114.812 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.321 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -30.416 kcal (6) G-S(sol) free energy of system = (1) + (5) 106.492 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.99 seconds