Wall clock time and date at job start Mon Jan 13 2020 22:40:16 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 O 2 2 C 1.21919 * 1 3 3 O 1.21921 * 120.00563 * 2 1 4 4 C 1.50703 * 119.99686 * 179.97438 * 2 1 3 5 5 N 1.46499 * 109.47207 * 0.02562 * 4 2 1 6 6 C 1.45756 * 117.94273 * 269.97644 * 5 4 2 7 7 C 1.52921 * 110.48531 * 199.07266 * 6 5 4 8 8 C 1.53325 * 108.59126 * 309.21359 * 7 6 5 9 9 C 1.53068 * 108.43182 * 67.66951 * 8 7 6 10 10 C 1.50707 * 109.39902 * 190.88308 * 9 8 7 11 11 O 1.21281 * 119.99953 * 95.42842 * 10 9 8 12 12 N 1.34776 * 119.99873 * 275.42219 * 10 9 8 13 13 C 1.46930 * 120.62991 * 355.17633 * 12 10 9 14 14 C 1.53197 * 108.77331 * 126.41283 * 13 12 10 15 15 C 1.53038 * 109.31203 * 54.63270 * 14 13 12 16 16 C 1.53038 * 109.54156 * 298.63842 * 15 14 13 17 Xx 1.57005 * 109.49865 * 181.31728 * 16 15 14 18 17 O 1.41990 * 120.00091 * 59.99710 * 17 16 15 19 18 O 1.41995 * 119.99536 * 239.99859 * 17 16 15 20 19 C 1.46917 * 120.63035 * 175.20280 * 12 10 9 21 20 C 1.33346 * 117.94621 * 89.99836 * 5 4 2 22 21 O 1.21279 * 118.24905 * 357.78007 * 21 5 4 23 22 H 1.09004 * 109.47249 * 239.99336 * 4 2 1 24 23 H 1.08999 * 109.46928 * 119.99954 * 4 2 1 25 24 H 1.09001 * 109.30354 * 319.38575 * 6 5 4 26 25 H 1.09002 * 109.29921 * 78.96827 * 6 5 4 27 26 H 1.08997 * 109.60286 * 69.00632 * 7 6 5 28 27 H 1.09001 * 109.60470 * 189.32880 * 7 6 5 29 28 H 1.09000 * 109.74262 * 307.89203 * 8 7 6 30 29 H 1.08996 * 109.59931 * 187.36513 * 8 7 6 31 30 H 1.09002 * 109.40050 * 71.05905 * 9 8 7 32 31 H 1.09001 * 109.58686 * 6.63194 * 13 12 10 33 32 H 1.08997 * 109.59061 * 246.19886 * 13 12 10 34 33 H 1.09001 * 109.49917 * 294.68599 * 14 13 12 35 34 H 1.08997 * 109.52567 * 174.60520 * 14 13 12 36 35 H 1.09002 * 109.46082 * 178.61083 * 15 14 13 37 36 H 1.09006 * 109.45878 * 58.65831 * 15 14 13 38 37 H 1.09003 * 109.49750 * 301.37883 * 16 15 14 39 38 H 0.96702 * 113.99986 * 179.97438 * 18 17 16 40 39 H 0.96704 * 114.00828 * 359.97438 * 19 17 16 41 40 H 1.08998 * 109.58973 * 113.80206 * 20 12 10 42 41 H 1.08998 * 109.58781 * 353.37031 * 20 12 10 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 1.0558 0.0000 4 6 1.9726 -1.3052 0.0006 5 7 1.0206 -2.4186 0.0005 6 6 0.5767 -2.9378 1.2880 7 6 -0.0078 -4.3416 1.1263 8 6 -1.0471 -4.3116 -0.0006 9 6 -0.3193 -4.0606 -1.3236 10 6 -1.3292 -3.7614 -2.4014 11 8 -1.6019 -2.6117 -2.6747 12 7 -1.9293 -4.7715 -3.0618 13 6 -1.5339 -6.1653 -2.8170 14 6 -2.7837 -6.9775 -2.4635 15 6 -3.8285 -6.8054 -3.5684 16 6 -4.2244 -5.3308 -3.6733 17 8 -6.5616 -5.8407 -4.6674 18 8 -5.0714 -4.3256 -5.9054 19 6 -2.9908 -4.4999 -4.0405 20 6 0.6149 -2.8938 -1.1775 21 8 1.0219 -2.3549 -2.1849 22 1 2.5994 -1.3625 0.8906 23 1 2.5993 -1.3633 -0.8894 24 1 1.4242 -2.9770 1.9724 25 1 -0.1875 -2.2778 1.6985 26 1 0.7880 -5.0421 0.8730 27 1 -0.4831 -4.6495 2.0577 28 1 -1.7643 -3.5113 0.1813 29 1 -1.5673 -5.2685 -0.0437 30 1 0.2503 -4.9486 -1.5976 31 1 -0.8264 -6.2043 -1.9886 32 1 -1.0722 -6.5772 -3.7143 33 1 -3.1928 -6.6226 -1.5175 34 1 -2.5199 -8.0313 -2.3731 35 1 -4.7094 -7.4020 -3.3314 36 1 -3.4102 -7.1375 -4.5186 37 1 -4.6204 -4.9914 -2.7161 38 1 -7.1721 -5.6736 -5.3985 39 1 -4.2007 -3.9050 -5.8970 40 1 -2.6479 -4.7760 -5.0376 41 1 -3.2447 -3.4401 -4.0195 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850836.mol2 42 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 22:40:16 Heat of formation + Delta-G solvation = -99.200675 kcal Electronic energy + Delta-G solvation = -28295.551293 eV Core-core repulsion = 24024.486284 eV Total energy + Delta-G solvation = -4271.065009 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 300.160 amu Computer time = 1.13 seconds Orbital eigenvalues (eV) -41.25243 -39.67502 -37.82396 -36.68933 -36.11165 -33.99044 -33.28405 -32.29790 -32.01372 -31.72155 -31.23845 -29.77949 -26.84668 -26.40818 -24.63920 -23.65439 -22.28457 -21.56211 -19.98486 -18.70291 -17.95175 -17.45839 -16.87656 -16.19189 -15.74635 -15.61544 -15.30674 -15.20576 -14.88753 -14.44756 -14.27785 -14.13466 -14.04457 -13.79483 -13.66103 -13.35084 -13.25752 -13.10024 -12.93792 -12.84883 -12.30991 -12.14429 -11.99697 -11.78914 -11.70171 -11.41945 -11.24559 -11.13473 -10.57352 -10.22162 -9.99600 -9.95523 -9.42317 -9.18954 -8.74001 -8.47136 -7.53358 -7.40532 -6.76346 -5.40960 -1.59738 2.17739 2.33585 3.16026 3.40144 3.48088 3.62051 3.78161 3.91816 3.99521 4.09771 4.38049 4.45214 4.54446 4.61404 4.79726 4.81637 4.86222 4.87474 4.99495 5.05679 5.08885 5.24774 5.29377 5.38066 5.48512 5.53696 5.65935 5.70306 5.74987 5.89346 6.21654 6.43432 6.62917 6.70695 6.85848 7.05972 7.37770 7.69223 7.84523 8.11971 8.80168 10.64485 11.02404 Molecular weight = 300.16amu Principal moments of inertia in cm(-1) A = 0.021266 B = 0.004463 C = 0.004023 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1316.365264 B = 6272.910848 C = 6958.342097 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.485 3.515 3 O -0.703 6.703 4 C 0.040 3.960 5 N -0.566 5.566 6 C 0.111 3.889 7 C -0.129 4.129 8 C -0.114 4.114 9 C -0.116 4.116 10 C 0.533 3.467 11 O -0.470 6.470 12 N -0.612 5.612 13 C 0.085 3.915 14 C -0.118 4.118 15 C -0.163 4.163 16 C 0.308 3.692 17 O -0.637 6.637 18 O -0.696 6.696 19 C 0.064 3.936 20 C 0.528 3.472 21 O -0.536 6.536 22 H 0.072 0.928 23 H 0.084 0.916 24 H 0.073 0.927 25 H 0.072 0.928 26 H 0.072 0.928 27 H 0.088 0.912 28 H 0.084 0.916 29 H 0.077 0.923 30 H 0.120 0.880 31 H 0.109 0.891 32 H 0.088 0.912 33 H 0.086 0.914 34 H 0.115 0.885 35 H 0.111 0.889 36 H 0.104 0.896 37 H 0.145 0.855 38 H 0.343 0.657 39 H 0.309 0.691 40 H 0.106 0.894 41 H 0.129 0.871 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.230 -26.359 2.145 26.643 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 -0.596 6.596 2 C 0.319 3.681 3 O -0.620 6.620 4 C -0.084 4.084 5 N -0.298 5.298 6 C -0.013 4.013 7 C -0.167 4.167 8 C -0.152 4.152 9 C -0.140 4.140 10 C 0.319 3.681 11 O -0.338 6.338 12 N -0.353 5.353 13 C -0.037 4.037 14 C -0.156 4.156 15 C -0.200 4.200 16 C 0.276 3.724 17 O -0.468 6.468 18 O -0.517 6.517 19 C -0.058 4.058 20 C 0.313 3.687 21 O -0.414 6.414 22 H 0.090 0.910 23 H 0.102 0.898 24 H 0.091 0.909 25 H 0.091 0.909 26 H 0.091 0.909 27 H 0.107 0.893 28 H 0.103 0.897 29 H 0.095 0.905 30 H 0.138 0.862 31 H 0.127 0.873 32 H 0.106 0.894 33 H 0.105 0.895 34 H 0.133 0.867 35 H 0.130 0.870 36 H 0.123 0.877 37 H 0.162 0.838 38 H 0.178 0.822 39 H 0.141 0.859 40 H 0.124 0.876 41 H 0.147 0.853 Dipole moment (debyes) X Y Z Total from point charges -3.602 -25.433 1.991 25.764 hybrid contribution -0.170 -0.011 -0.798 0.816 sum -3.771 -25.445 1.193 25.750 Atomic orbital electron populations 1.90625 1.17582 1.90159 1.61213 1.18458 0.86800 0.86163 0.76691 1.90647 1.74148 1.33849 1.63328 1.22979 0.92934 0.90601 1.01882 1.46679 1.44813 1.33655 1.04610 1.21380 1.00157 0.93991 0.85723 1.21864 0.98484 0.97236 0.99112 1.21667 0.98695 1.03100 0.91697 1.21429 0.96370 1.00525 0.95671 1.20267 0.81657 0.84664 0.81466 1.90919 1.60515 1.19630 1.62716 1.48429 1.35885 1.07500 1.43530 1.22204 0.97139 0.80336 1.03998 1.22286 0.92617 1.03323 0.97353 1.22581 1.01430 0.93634 1.02371 1.32325 0.72102 0.97410 0.70582 1.93375 1.37643 1.71195 1.44587 1.94031 1.32719 1.72256 1.52685 1.22500 0.84460 1.03904 0.94907 1.18761 0.81922 0.84129 0.83908 1.90721 1.56347 1.58637 1.35650 0.90966 0.89822 0.90911 0.90933 0.90927 0.89302 0.89686 0.90479 0.86226 0.87348 0.89406 0.89546 0.86700 0.87043 0.87738 0.83773 0.82228 0.85930 0.87596 0.85320 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -0.68 -24.98 17.32 -20.22 -0.35 -25.33 16 2 C 0.48 16.52 8.11 36.01 0.29 16.82 16 3 O -0.70 -26.38 18.00 -20.23 -0.36 -26.75 16 4 C 0.04 1.04 5.76 -5.19 -0.03 1.01 16 5 N -0.57 -12.06 2.30 -176.33 -0.41 -12.47 16 6 C 0.11 1.71 6.38 -4.48 -0.03 1.69 16 7 C -0.13 -1.21 6.02 -26.60 -0.16 -1.37 16 8 C -0.11 -1.13 5.24 -26.53 -0.14 -1.26 16 9 C -0.12 -1.54 1.93 -93.14 -0.18 -1.72 16 10 C 0.53 7.78 6.50 -10.98 -0.07 7.71 16 11 O -0.47 -10.06 15.16 -12.18 -0.18 -10.24 16 12 N -0.61 -5.29 2.97 -172.77 -0.51 -5.80 16 13 C 0.09 0.30 6.27 -3.71 -0.02 0.27 16 14 C -0.12 -0.15 6.08 -26.61 -0.16 -0.31 16 15 C -0.16 -0.64 5.74 -26.69 -0.15 -0.80 16 16 C 0.31 2.36 5.91 -26.61 -0.16 2.20 16 17 O -0.64 -10.54 17.67 -57.73 -1.02 -11.56 16 18 O -0.70 -12.66 17.76 -57.73 -1.03 -13.69 16 19 C 0.06 0.56 4.61 -3.71 -0.02 0.54 16 20 C 0.53 11.12 6.62 -11.87 -0.08 11.04 16 21 O -0.54 -14.07 15.09 -12.18 -0.18 -14.25 16 22 H 0.07 1.60 7.86 -51.93 -0.41 1.19 16 23 H 0.08 2.20 7.20 -51.93 -0.37 1.82 16 24 H 0.07 0.96 7.92 -51.93 -0.41 0.55 16 25 H 0.07 1.29 8.14 -51.93 -0.42 0.87 16 26 H 0.07 0.54 8.12 -51.93 -0.42 0.12 16 27 H 0.09 0.58 8.14 -51.93 -0.42 0.16 16 28 H 0.08 1.10 8.09 -51.93 -0.42 0.68 16 29 H 0.08 0.39 7.80 -51.93 -0.41 -0.02 16 30 H 0.12 1.05 6.27 -51.93 -0.33 0.73 16 31 H 0.11 0.25 5.09 -51.93 -0.26 -0.01 16 32 H 0.09 0.21 8.14 -51.93 -0.42 -0.22 16 33 H 0.09 0.07 8.14 -51.93 -0.42 -0.35 16 34 H 0.11 -0.13 8.14 -51.93 -0.42 -0.55 16 35 H 0.11 0.48 8.14 -51.93 -0.42 0.06 16 36 H 0.10 0.38 8.14 -51.93 -0.42 -0.04 16 37 H 0.14 0.86 8.14 -51.93 -0.42 0.44 16 38 H 0.34 5.34 9.20 45.56 0.42 5.76 16 39 H 0.31 4.52 6.58 45.56 0.30 4.81 16 40 H 0.11 0.82 7.45 -51.93 -0.39 0.43 16 41 H 0.13 1.50 6.85 -51.93 -0.36 1.14 16 LS Contribution 335.04 15.07 5.05 5.05 Total: -1.00 -55.29 335.04 -6.34 -61.63 By element: Atomic # 1 Polarization: 24.01 SS G_CDS: -6.44 Total: 17.57 kcal Atomic # 6 Polarization: 36.74 SS G_CDS: -0.91 Total: 35.83 kcal Atomic # 7 Polarization: -17.35 SS G_CDS: -0.92 Total: -18.27 kcal Atomic # 8 Polarization: -98.69 SS G_CDS: -3.13 Total: -101.82 kcal Total LS contribution 5.05 Total: 5.05 kcal Total: -55.29 -6.34 -61.63 kcal The number of atoms in the molecule is 41 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. REAL300009850836.mol2 42 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 -37.568 kcal (2) G-P(sol) polarization free energy of solvation -55.289 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -92.857 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.344 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -61.633 kcal (6) G-S(sol) free energy of system = (1) + (5) -99.201 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.13 seconds