Wall clock time and date at job start Mon Jan 13 2020 22:10:38 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 1.21918 * 1 3 3 O 1.21923 * 120.00287 * 2 1 4 4 C 1.50701 * 120.00191 * 179.97438 * 2 1 3 5 5 C 1.50702 * 110.35648 * 299.07406 * 4 2 1 6 6 O 1.21283 * 120.00109 * 120.80462 * 5 4 2 7 7 N 1.34780 * 119.99888 * 300.80252 * 5 4 2 8 8 C 1.46918 * 120.63091 * 5.77013 * 7 5 4 9 9 C 1.53633 * 108.53944 * 126.36978 * 8 7 5 10 10 C 1.53037 * 109.23774 * 54.86267 * 9 8 7 11 11 C 1.53038 * 109.53725 * 298.50704 * 10 9 8 12 12 C 1.53001 * 109.49830 * 181.32371 * 11 10 9 13 Xx 1.57003 * 109.47280 * 174.88826 * 12 11 10 14 13 O 1.41998 * 120.00197 * 144.75813 * 13 12 11 15 14 O 1.42001 * 119.99638 * 324.75664 * 13 12 11 16 15 C 1.46924 * 120.63024 * 186.06014 * 7 5 4 17 16 C 1.54581 * 110.40246 * 61.51972 * 4 2 1 18 17 C 1.55922 * 104.64125 * 118.79413 * 17 4 2 19 18 C 1.56193 * 104.45651 * 70.32459 * 18 17 4 20 19 C 1.54584 * 104.51397 * 289.63887 * 19 18 17 21 20 C 1.55925 * 110.40366 * 176.74835 * 4 2 1 22 21 C 1.56951 * 100.65196 * 326.22244 * 18 17 4 23 22 H 1.08997 * 109.59565 * 246.20274 * 8 7 5 24 23 H 1.09002 * 109.58915 * 6.63580 * 8 7 5 25 24 H 1.08993 * 109.63472 * 294.86624 * 9 8 7 26 25 H 1.09008 * 109.42781 * 174.72801 * 9 8 7 27 26 H 1.09007 * 109.45645 * 178.49113 * 10 9 8 28 27 H 1.08997 * 109.45714 * 58.52530 * 10 9 8 29 28 H 1.09007 * 109.52537 * 301.39865 * 11 10 9 30 29 H 1.09005 * 109.46580 * 294.88288 * 12 11 10 31 30 H 1.09002 * 109.47570 * 54.88194 * 12 11 10 32 31 H 0.96695 * 114.00219 * 179.97438 * 14 13 12 33 32 H 0.96700 * 113.99871 * 180.02562 * 15 13 12 34 33 H 1.09006 * 109.58850 * 353.36807 * 16 7 5 35 34 H 1.09000 * 109.59208 * 113.79566 * 16 7 5 36 35 H 1.09000 * 110.40244 * 237.58715 * 17 4 2 37 36 H 1.09006 * 110.39871 * 359.88949 * 17 4 2 38 37 H 1.09002 * 115.92423 * 199.97347 * 18 17 4 39 38 H 1.08995 * 110.44148 * 170.89936 * 19 18 17 40 39 H 1.08999 * 110.48821 * 48.39571 * 19 18 17 41 40 H 1.09004 * 110.40067 * 241.23694 * 20 19 18 42 41 H 1.08999 * 110.40531 * 118.93646 * 20 19 18 43 42 H 1.08996 * 115.92612 * 42.04454 * 21 4 2 44 43 H 1.08999 * 112.02751 * 296.82632 * 22 18 17 45 44 H 1.09007 * 112.02747 * 170.30676 * 22 18 17 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 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 1.6403 -2.1018 1.2358 6 8 1.1546 -3.2082 1.1313 7 7 1.8827 -1.5849 2.4567 8 6 2.3520 -0.2004 2.6036 9 6 1.4141 0.5328 3.5747 10 6 1.3386 -0.2477 4.8889 11 6 0.7638 -1.6411 4.6244 12 6 0.6579 -2.4088 5.9436 13 8 0.3443 -4.9341 6.4285 14 8 -1.0894 -3.8849 4.7276 15 6 1.6889 -2.3971 3.6655 16 6 1.6439 -2.1178 -1.2726 17 6 3.0115 -2.2735 -2.0050 18 6 3.8247 -3.2595 -1.1070 19 6 4.1534 -2.4441 0.1645 20 6 3.5081 -1.0463 -0.0824 21 6 3.6957 -0.9104 -1.6348 22 1 3.3672 -0.1987 3.0005 23 1 2.3360 0.2958 1.6333 24 1 0.4185 0.6060 3.1373 25 1 1.8018 1.5332 3.7674 26 1 0.6950 0.2835 5.5903 27 1 2.3382 -0.3418 5.3132 28 1 -0.2260 -1.5480 4.1773 29 1 1.6568 -2.5824 6.3440 30 1 0.0765 -1.8257 6.6578 31 1 -0.1495 -5.7348 6.2048 32 1 -1.4654 -4.7719 4.6436 33 1 1.2351 -3.3509 3.3960 34 1 2.6511 -2.5710 4.1472 35 1 1.2420 -3.0953 -1.0061 36 1 0.9356 -1.5742 -1.8979 37 1 2.9588 -2.5131 -3.0670 38 1 4.7420 -3.5646 -1.6105 39 1 3.2211 -4.1311 -0.8539 40 1 5.2324 -2.3484 0.2861 41 1 3.7133 -2.9160 1.0429 42 1 3.8879 -0.2307 0.5329 43 1 3.1517 -0.0568 -2.0391 44 1 4.7479 -0.8905 -1.9192 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 REAL300009850751.mol2 45 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 22:10:38 Heat of formation + Delta-G solvation = -71.564039 kcal Electronic energy + Delta-G solvation = -29334.211200 eV Core-core repulsion = 25292.915090 eV Total energy + Delta-G solvation = -4041.296111 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.181 amu Computer time = 1.08 seconds Orbital eigenvalues (eV) -40.95854 -38.92609 -37.02897 -36.76382 -33.74521 -32.49341 -31.72462 -31.40360 -30.88554 -30.03929 -28.97614 -27.33382 -26.46595 -25.26867 -22.51132 -22.13566 -20.73316 -19.76273 -19.34741 -18.75170 -17.50147 -16.00022 -15.92114 -15.61089 -15.29552 -15.00045 -14.52692 -14.27905 -13.98680 -13.71188 -13.67868 -13.60676 -13.23985 -13.19817 -12.95053 -12.70883 -12.43243 -12.19139 -11.88273 -11.56803 -11.32688 -11.10488 -10.86990 -10.78128 -10.76668 -10.59057 -10.45955 -10.34927 -10.07861 -9.86388 -9.64564 -9.62017 -9.50475 -8.88237 -8.51171 -8.23141 -7.82899 -7.65918 -7.19462 -4.87673 -1.28696 3.24669 3.44719 3.79327 3.95176 4.03347 4.38539 4.60568 4.84575 4.89897 5.04586 5.07076 5.09004 5.21117 5.30009 5.35445 5.55783 5.66578 5.73433 5.74402 5.77715 5.86462 5.88326 5.93551 5.96424 6.02839 6.13272 6.23881 6.27090 6.35855 6.45674 6.46338 6.49956 6.58269 6.64611 6.71019 6.85236 6.94474 6.97785 7.03037 7.14530 7.93093 7.94943 8.11850 8.89763 10.26174 10.68947 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.017658 B = 0.006379 C = 0.005629 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1585.261355 B = 4388.446622 C = 4972.647071 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.678 6.678 2 C 0.517 3.483 3 O -0.678 6.678 4 C -0.151 4.151 5 C 0.560 3.440 6 O -0.546 6.546 7 N -0.612 5.612 8 C 0.063 3.937 9 C -0.125 4.125 10 C -0.094 4.094 11 C -0.167 4.167 12 C 0.384 3.616 13 O -0.752 6.752 14 O -0.685 6.685 15 C 0.116 3.884 16 C -0.091 4.091 17 C -0.109 4.109 18 C -0.115 4.115 19 C -0.129 4.129 20 C -0.066 4.066 21 C -0.115 4.115 22 H 0.057 0.943 23 H 0.151 0.849 24 H 0.080 0.920 25 H 0.088 0.912 26 H 0.079 0.921 27 H 0.078 0.922 28 H 0.130 0.870 29 H 0.138 0.862 30 H 0.138 0.862 31 H 0.323 0.677 32 H 0.329 0.671 33 H 0.109 0.891 34 H 0.065 0.935 35 H 0.079 0.921 36 H 0.064 0.936 37 H 0.093 0.907 38 H 0.055 0.945 39 H 0.063 0.937 40 H 0.057 0.943 41 H 0.058 0.942 42 H 0.103 0.897 43 H 0.076 0.924 44 H 0.061 0.939 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.533 0.303 8.111 11.776 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 -0.592 6.592 2 C 0.351 3.649 3 O -0.595 6.595 4 C -0.157 4.157 5 C 0.351 3.649 6 O -0.423 6.423 7 N -0.346 5.346 8 C -0.059 4.059 9 C -0.163 4.163 10 C -0.131 4.131 11 C -0.186 4.186 12 C 0.340 3.660 13 O -0.582 6.582 14 O -0.516 6.516 15 C -0.008 4.008 16 C -0.129 4.129 17 C -0.127 4.127 18 C -0.152 4.152 19 C -0.166 4.166 20 C -0.084 4.084 21 C -0.153 4.153 22 H 0.076 0.924 23 H 0.168 0.832 24 H 0.099 0.901 25 H 0.106 0.894 26 H 0.098 0.902 27 H 0.097 0.903 28 H 0.148 0.852 29 H 0.156 0.844 30 H 0.156 0.844 31 H 0.156 0.844 32 H 0.163 0.837 33 H 0.127 0.873 34 H 0.083 0.917 35 H 0.097 0.903 36 H 0.083 0.917 37 H 0.111 0.889 38 H 0.074 0.926 39 H 0.082 0.918 40 H 0.076 0.924 41 H 0.076 0.924 42 H 0.121 0.879 43 H 0.095 0.905 44 H 0.080 0.920 Dipole moment (debyes) X Y Z Total from point charges 8.736 1.397 8.284 12.120 hybrid contribution -0.779 -1.908 0.015 2.061 sum 7.956 -0.511 8.300 11.508 Atomic orbital electron populations 1.90706 1.17583 1.89873 1.61000 1.17633 0.86067 0.85033 0.76164 1.90600 1.73628 1.33042 1.62258 1.23306 0.97875 1.01917 0.92602 1.20292 0.74934 0.85702 0.84005 1.90576 1.44025 1.21560 1.86182 1.47912 1.68172 1.13479 1.05008 1.22848 0.95360 0.81612 1.06101 1.21921 1.02860 0.98401 0.93146 1.21672 1.01061 0.89579 1.00799 1.22935 1.05636 0.94399 0.95665 1.31791 0.89997 0.47129 0.97091 1.93423 1.63165 1.32126 1.69459 1.93456 1.64658 1.26999 1.66442 1.21526 0.97279 0.96350 0.85603 1.22400 0.96013 1.00311 0.94159 1.23642 0.95979 0.95514 0.97595 1.22588 0.98991 0.97956 0.95713 1.22754 0.99518 0.96450 0.97920 1.23338 0.92538 0.95454 0.97095 1.23471 0.99147 0.97276 0.95365 0.92436 0.83200 0.90085 0.89402 0.90203 0.90323 0.85199 0.84413 0.84444 0.84365 0.83664 0.87267 0.91676 0.90297 0.91713 0.88901 0.92615 0.91827 0.92386 0.92385 0.87858 0.90502 0.92027 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -22.80 17.78 -20.22 -0.36 -23.16 16 2 C 0.52 15.08 4.54 36.01 0.16 15.25 16 3 O -0.68 -20.27 14.88 -20.23 -0.30 -20.57 16 4 C -0.15 -3.64 0.27 -154.42 -0.04 -3.69 16 5 C 0.56 13.28 4.25 -10.98 -0.05 13.23 16 6 O -0.55 -14.27 14.70 5.56 0.08 -14.19 16 7 N -0.61 -11.89 2.97 -172.50 -0.51 -12.41 16 8 C 0.06 1.10 5.01 -3.49 -0.02 1.08 16 9 C -0.13 -1.79 6.10 -26.38 -0.16 -1.95 16 10 C -0.09 -0.84 5.16 -26.69 -0.14 -0.98 16 11 C -0.17 -2.01 2.25 -90.50 -0.20 -2.22 16 12 C 0.38 3.41 8.77 37.16 0.33 3.74 16 13 O -0.75 -14.95 17.78 -57.73 -1.03 -15.97 16 14 O -0.69 -14.39 16.89 -57.73 -0.97 -15.36 16 15 C 0.12 1.84 5.72 -3.71 -0.02 1.82 16 16 C -0.09 -2.10 5.39 -24.34 -0.13 -2.23 16 17 C -0.11 -2.01 5.20 -85.21 -0.44 -2.45 16 18 C -0.11 -1.96 6.23 -24.19 -0.15 -2.11 16 19 C -0.13 -2.27 5.99 -24.33 -0.15 -2.41 16 20 C -0.07 -1.32 3.05 -85.35 -0.26 -1.58 16 21 C -0.12 -2.18 6.30 -22.45 -0.14 -2.32 16 22 H 0.06 0.82 8.14 -51.93 -0.42 0.40 16 23 H 0.15 3.33 2.12 -51.93 -0.11 3.22 16 24 H 0.08 1.47 8.14 -51.93 -0.42 1.05 16 25 H 0.09 1.07 8.14 -51.92 -0.42 0.65 16 26 H 0.08 0.48 8.14 -51.92 -0.42 0.05 16 27 H 0.08 0.48 8.14 -51.93 -0.42 0.06 16 28 H 0.13 2.07 7.74 -51.92 -0.40 1.66 16 29 H 0.14 0.69 8.14 -51.93 -0.42 0.27 16 30 H 0.14 0.56 8.14 -51.93 -0.42 0.14 16 31 H 0.32 5.92 8.90 45.56 0.41 6.32 16 32 H 0.33 6.33 8.90 45.56 0.41 6.74 16 33 H 0.11 2.18 7.00 -51.93 -0.36 1.82 16 34 H 0.07 0.81 8.14 -51.93 -0.42 0.39 16 35 H 0.08 1.88 6.19 -51.93 -0.32 1.56 16 36 H 0.06 1.60 7.67 -51.93 -0.40 1.20 16 37 H 0.09 1.48 8.14 -51.93 -0.42 1.06 16 38 H 0.06 0.80 8.14 -51.93 -0.42 0.38 16 39 H 0.06 1.15 7.84 -51.93 -0.41 0.74 16 40 H 0.06 0.87 8.14 -51.93 -0.42 0.45 16 41 H 0.06 1.10 6.23 -51.93 -0.32 0.78 16 42 H 0.10 2.06 6.51 -51.93 -0.34 1.73 16 43 H 0.08 1.64 7.77 -51.93 -0.40 1.23 16 44 H 0.06 0.99 8.14 -51.93 -0.42 0.56 16 LS Contribution 333.80 15.07 5.03 5.03 Total: -1.00 -44.17 333.80 -6.80 -50.97 By element: Atomic # 1 Polarization: 39.80 SS G_CDS: -7.33 Total: 32.47 kcal Atomic # 6 Polarization: 14.60 SS G_CDS: -1.41 Total: 13.19 kcal Atomic # 7 Polarization: -11.89 SS G_CDS: -0.51 Total: -12.41 kcal Atomic # 8 Polarization: -86.67 SS G_CDS: -2.58 Total: -89.25 kcal Total LS contribution 5.03 Total: 5.03 kcal Total: -44.17 -6.80 -50.97 kcal The number of atoms in the molecule is 44 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. REAL300009850751.mol2 45 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 -20.591 kcal (2) G-P(sol) polarization free energy of solvation -44.169 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -64.760 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.804 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.973 kcal (6) G-S(sol) free energy of system = (1) + (5) -71.564 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.08 seconds