Wall clock time and date at job start Mon Jan 13 2020 22:33:31 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 1.22447 * 1 3 3 O 1.22448 * 120.00186 * 2 1 4 4 C 1.46535 * 120.00238 * 179.97438 * 2 1 3 5 5 C 1.37961 * 125.79576 * 0.02562 * 4 2 1 6 6 C 1.39713 * 106.87254 * 179.97438 * 5 4 2 7 7 C 1.38127 * 106.86851 * 359.97438 * 6 5 4 8 8 C 1.46432 * 125.79787 * 179.97438 * 7 6 5 9 9 C 1.35156 * 120.00031 * 180.02562 * 8 7 6 10 10 C 1.46507 * 120.00051 * 179.72915 * 9 8 7 11 11 O 1.21695 * 120.00065 * 355.14287 * 10 9 8 12 12 N 1.34776 * 120.00390 * 175.14667 * 10 9 8 13 13 C 1.46885 * 120.46753 * 4.85151 * 12 10 9 14 14 C 1.52888 * 109.00477 * 235.44931 * 13 12 10 15 15 C 1.52756 * 109.16131 * 307.68852 * 14 13 12 16 16 C 1.53398 * 113.52751 * 188.80443 * 15 14 13 17 17 C 1.53855 * 86.97949 * 89.33284 * 16 15 14 18 18 C 1.53003 * 113.60245 * 139.72308 * 17 16 15 19 Xx 1.57001 * 109.47017 * 87.43776 * 18 17 16 20 19 O 1.41998 * 119.99924 * 359.97438 * 19 18 17 21 20 O 1.42000 * 119.99981 * 179.97438 * 19 18 17 22 21 C 1.53427 * 113.48086 * 286.64274 * 15 14 13 23 22 C 1.52758 * 113.00687 * 57.65550 * 15 14 13 24 23 C 1.46879 * 120.47533 * 185.12584 * 12 10 9 25 24 O 1.34493 * 108.40775 * 0.26217 * 7 6 5 26 25 H 1.08004 * 126.56842 * 0.02562 * 5 4 2 27 26 H 1.07995 * 126.56705 * 179.97438 * 6 5 4 28 27 H 1.08001 * 120.00266 * 0.02562 * 8 7 6 29 28 H 1.08001 * 120.00234 * 0.02562 * 9 8 7 30 29 H 1.08996 * 109.58902 * 355.27556 * 13 12 10 31 30 H 1.08993 * 109.59079 * 115.70502 * 13 12 10 32 31 H 1.08994 * 109.59896 * 187.71599 * 14 13 12 33 32 H 1.09004 * 109.40007 * 67.52874 * 14 13 12 34 33 H 1.08990 * 113.62850 * 203.85506 * 16 15 14 35 34 H 1.09003 * 113.62681 * 334.81394 * 16 15 14 36 35 H 1.08998 * 113.60497 * 270.59765 * 17 16 15 37 36 H 1.08995 * 109.47154 * 207.44191 * 18 17 16 38 37 H 1.09004 * 109.46895 * 327.43674 * 18 17 16 39 38 H 0.96698 * 114.00087 * 180.02562 * 20 19 18 40 39 H 0.96689 * 114.00169 * 179.97438 * 21 19 18 41 40 H 1.08999 * 113.63171 * 25.14198 * 22 15 14 42 41 H 1.08996 * 113.63206 * 156.10383 * 22 15 14 43 42 H 1.08999 * 109.53573 * 182.32267 * 23 15 14 44 43 H 1.09004 * 109.52953 * 62.09967 * 23 15 14 45 44 H 1.08993 * 109.58760 * 244.29237 * 24 12 10 46 45 H 1.08999 * 109.58441 * 4.57932 * 24 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 1.2245 0.0000 0.0000 3 8 1.8367 1.0604 0.0000 4 6 1.9572 -1.2690 0.0006 5 6 1.3916 -2.5273 0.0006 6 6 2.4449 -3.4453 0.0006 7 6 3.6155 -2.7122 0.0000 8 6 4.9718 -3.2642 0.0003 9 6 6.0390 -2.4348 0.0001 10 6 7.3960 -2.9870 0.0064 11 8 7.5634 -4.1887 0.1011 12 7 8.4589 -2.1643 -0.0925 13 6 8.2746 -0.7071 -0.1002 14 6 8.9266 -0.1294 -1.3567 15 6 10.3693 -0.6236 -1.4453 16 6 11.1847 0.0617 -2.5492 17 6 11.5608 1.1225 -1.5002 18 6 13.0205 1.5737 -1.5815 19 8 11.9935 3.2355 -3.2828 20 8 14.4125 3.3500 -2.8535 21 6 11.3077 0.0447 -0.4320 22 6 10.4785 -2.1472 -1.4628 23 6 9.8174 -2.7121 -0.2001 24 8 3.2981 -1.4052 0.0054 25 1 0.3366 -2.7587 -0.0001 26 1 2.3600 -4.5219 0.0011 27 1 5.1195 -4.3340 0.0007 28 1 5.8914 -1.3649 0.0002 29 1 7.2100 -0.4734 -0.1025 30 1 8.7438 -0.2747 0.7834 31 1 8.9167 0.9593 -1.3062 32 1 8.3737 -0.4597 -2.2361 33 1 12.0322 -0.5288 -2.8968 34 1 10.5751 0.4508 -3.3649 35 1 10.8609 1.9568 -1.4528 36 1 13.3531 1.9067 -0.5984 37 1 13.6406 0.7403 -1.9117 38 1 12.1699 3.9650 -3.8925 39 1 14.3902 4.0700 -3.4984 40 1 10.7972 0.4199 0.4549 41 1 12.1894 -0.5505 -0.1944 42 1 11.5290 -2.4371 -1.4851 43 1 9.9725 -2.5386 -2.3454 44 1 10.3980 -2.4243 0.6763 45 1 9.7690 -3.7990 -0.2656 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850818.mol2 46 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 22:33:31 Heat of formation + Delta-G solvation = -29.910423 kcal Electronic energy + Delta-G solvation = -30319.920883 eV Core-core repulsion = 25732.608015 eV Total energy + Delta-G solvation = -4587.312869 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 335.164 amu Computer time = 2.06 seconds Orbital eigenvalues (eV) -41.68491 -41.53243 -39.65638 -37.05683 -36.47842 -33.77457 -32.89698 -32.42439 -32.02348 -31.83664 -31.64050 -31.28458 -28.77622 -28.05768 -26.78494 -25.03758 -23.91031 -23.27156 -21.55879 -21.03467 -20.48805 -19.34396 -18.90385 -18.23269 -17.58582 -16.43167 -16.21449 -15.86268 -15.62668 -15.46488 -15.25424 -15.17881 -14.62085 -14.51105 -14.37375 -14.17461 -13.84347 -13.72035 -13.53894 -13.47879 -13.29742 -12.98801 -12.75204 -12.58863 -12.52979 -12.26955 -12.19896 -11.98831 -11.94616 -11.85313 -11.65885 -11.07094 -10.98590 -10.71014 -10.27998 -10.03315 -9.94450 -9.92893 -9.25439 -8.93610 -8.89272 -8.08232 -7.92181 -7.88832 -7.40999 -5.28756 -1.67408 0.77255 2.41928 2.73899 3.01593 3.18115 3.30364 3.44696 3.46166 3.50441 3.64096 3.74443 3.96737 4.10931 4.28885 4.51929 4.56854 4.64605 4.73008 4.78076 4.87358 4.89507 4.96734 5.08839 5.15707 5.23675 5.32465 5.37102 5.42573 5.43767 5.48026 5.53956 5.54980 5.63250 5.69402 5.70930 5.80318 6.03775 6.13282 6.30335 6.45849 6.50402 6.72264 7.09760 7.16371 7.53724 7.71993 7.72162 8.04577 9.97512 10.45977 Molecular weight = 335.16amu Principal moments of inertia in cm(-1) A = 0.013186 B = 0.002446 C = 0.002113 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2122.932483 B =11442.792979 C =13246.856436 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.654 6.654 2 C 0.556 3.444 3 O -0.663 6.663 4 C -0.011 4.011 5 C -0.204 4.204 6 C -0.162 4.162 7 C -0.061 4.061 8 C 0.042 3.958 9 C -0.241 4.241 10 C 0.560 3.440 11 O -0.551 6.551 12 N -0.610 5.610 13 C 0.102 3.898 14 C -0.117 4.117 15 C -0.073 4.073 16 C -0.122 4.122 17 C -0.169 4.169 18 C 0.386 3.614 19 O -0.706 6.706 20 O -0.742 6.742 21 C -0.099 4.099 22 C -0.118 4.118 23 C 0.113 3.887 24 O -0.142 6.142 25 H 0.154 0.846 26 H 0.150 0.850 27 H 0.153 0.847 28 H 0.136 0.864 29 H 0.100 0.900 30 H 0.071 0.929 31 H 0.084 0.916 32 H 0.080 0.920 33 H 0.092 0.908 34 H 0.089 0.911 35 H 0.146 0.854 36 H 0.136 0.864 37 H 0.136 0.864 38 H 0.327 0.673 39 H 0.326 0.674 40 H 0.098 0.902 41 H 0.097 0.903 42 H 0.078 0.922 43 H 0.076 0.924 44 H 0.066 0.934 45 H 0.095 0.905 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 26.139 -8.238 0.345 27.408 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 -0.569 6.569 2 C 0.388 3.612 3 O -0.577 6.577 4 C -0.066 4.066 5 C -0.223 4.223 6 C -0.181 4.181 7 C -0.111 4.111 8 C 0.022 3.978 9 C -0.262 4.262 10 C 0.353 3.647 11 O -0.431 6.431 12 N -0.344 5.344 13 C -0.020 4.020 14 C -0.155 4.155 15 C -0.074 4.074 16 C -0.159 4.159 17 C -0.187 4.187 18 C 0.343 3.657 19 O -0.536 6.536 20 O -0.573 6.573 21 C -0.136 4.136 22 C -0.156 4.156 23 C -0.009 4.009 24 O -0.036 6.036 25 H 0.171 0.829 26 H 0.167 0.833 27 H 0.170 0.830 28 H 0.154 0.846 29 H 0.118 0.882 30 H 0.089 0.911 31 H 0.103 0.897 32 H 0.099 0.901 33 H 0.110 0.890 34 H 0.108 0.892 35 H 0.164 0.836 36 H 0.154 0.846 37 H 0.154 0.846 38 H 0.162 0.838 39 H 0.160 0.840 40 H 0.116 0.884 41 H 0.115 0.885 42 H 0.096 0.904 43 H 0.094 0.906 44 H 0.084 0.916 45 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges 26.131 -9.412 1.412 27.810 hybrid contribution 0.255 1.051 -1.203 1.617 sum 26.385 -8.362 0.210 27.679 Atomic orbital electron populations 1.90877 1.15126 1.88513 1.62359 1.15770 0.85342 0.82485 0.77617 1.90838 1.73651 1.32438 1.60783 1.27235 0.78397 1.01829 0.99155 1.22173 1.00404 0.91317 1.08454 1.22119 0.91327 0.99974 1.04690 1.21025 0.94249 0.82347 1.13489 1.21483 0.86851 0.99563 0.89892 1.22931 0.91391 1.01197 1.10682 1.18311 0.85151 0.85815 0.75471 1.90772 1.86554 1.14941 1.50837 1.47857 1.06295 1.06609 1.73599 1.21805 1.03138 0.79383 0.97719 1.21719 0.93198 1.01173 0.99409 1.21496 0.94892 0.95334 0.95642 1.23204 1.00666 0.94946 0.97104 1.24042 0.95528 0.98976 1.00151 1.31966 0.98195 0.61997 0.73581 1.93447 1.38340 1.55713 1.66096 1.93408 1.43281 1.56080 1.64517 1.23343 1.00393 0.93263 0.96647 1.21885 1.01233 0.93230 0.99251 1.21525 0.81995 1.00445 0.96983 1.84215 1.25633 1.25086 1.68674 0.82871 0.83273 0.83002 0.84633 0.88174 0.91059 0.89708 0.90115 0.88984 0.89229 0.83636 0.84639 0.84631 0.83847 0.83971 0.88395 0.88453 0.90352 0.90566 0.91621 0.88713 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.65 -22.46 17.77 -20.67 -0.37 -22.83 16 2 C 0.56 18.09 8.03 34.07 0.27 18.37 16 3 O -0.66 -23.25 18.01 -23.81 -0.43 -23.67 16 4 C -0.01 -0.29 7.17 -36.34 -0.26 -0.55 16 5 C -0.20 -4.59 10.64 -39.13 -0.42 -5.01 16 6 C -0.16 -3.00 10.88 -39.07 -0.42 -3.42 16 7 C -0.06 -1.17 7.02 -36.33 -0.25 -1.42 16 8 C 0.04 0.64 9.64 -37.38 -0.36 0.28 16 9 C -0.24 -3.46 9.01 -37.35 -0.34 -3.79 16 10 C 0.56 7.41 7.61 -12.93 -0.10 7.31 16 11 O -0.55 -8.73 15.66 5.19 0.08 -8.65 16 12 N -0.61 -5.76 2.95 -174.56 -0.51 -6.28 16 13 C 0.10 0.77 6.18 -3.89 -0.02 0.75 16 14 C -0.12 -0.71 5.18 -26.91 -0.14 -0.85 16 15 C -0.07 -0.27 0.76 -154.33 -0.12 -0.39 16 16 C -0.12 -0.46 6.78 -26.08 -0.18 -0.64 16 17 C -0.17 -0.47 2.96 -89.73 -0.27 -0.73 16 18 C 0.39 0.99 9.53 37.16 0.35 1.34 16 19 O -0.71 -10.04 16.53 -57.73 -0.95 -10.99 16 20 O -0.74 -11.32 17.78 -57.73 -1.03 -12.35 16 21 C -0.10 -0.09 6.41 -26.07 -0.17 -0.26 16 22 C -0.12 -0.52 5.25 -26.69 -0.14 -0.66 16 23 C 0.11 0.77 6.29 -3.67 -0.02 0.75 16 24 O -0.14 -3.40 10.28 -1.80 -0.02 -3.41 16 25 H 0.15 3.25 8.06 -52.48 -0.42 2.83 16 26 H 0.15 2.12 8.06 -52.49 -0.42 1.70 16 27 H 0.15 2.06 7.53 -52.49 -0.40 1.66 16 28 H 0.14 1.94 5.56 -52.49 -0.29 1.65 16 29 H 0.10 0.92 5.26 -51.93 -0.27 0.64 16 30 H 0.07 0.41 7.41 -51.93 -0.38 0.03 16 31 H 0.08 0.47 7.30 -51.93 -0.38 0.09 16 32 H 0.08 0.62 8.14 -51.93 -0.42 0.20 16 33 H 0.09 0.20 7.85 -51.93 -0.41 -0.20 16 34 H 0.09 0.57 8.09 -51.93 -0.42 0.15 16 35 H 0.15 0.74 7.19 -51.93 -0.37 0.36 16 36 H 0.14 -0.13 8.14 -51.93 -0.42 -0.56 16 37 H 0.14 -0.12 7.84 -51.93 -0.41 -0.52 16 38 H 0.33 4.31 8.90 45.56 0.41 4.72 16 39 H 0.33 4.46 8.90 45.56 0.41 4.86 16 40 H 0.10 0.08 7.33 -51.93 -0.38 -0.30 16 41 H 0.10 -0.15 8.03 -51.93 -0.42 -0.56 16 42 H 0.08 0.17 8.12 -51.93 -0.42 -0.25 16 43 H 0.08 0.47 8.14 -51.93 -0.42 0.05 16 44 H 0.07 0.33 8.05 -51.93 -0.42 -0.09 16 45 H 0.09 0.82 7.00 -51.93 -0.36 0.46 16 LS Contribution 379.25 15.07 5.72 5.72 Total: -1.00 -47.76 379.25 -6.73 -54.48 By element: Atomic # 1 Polarization: 23.56 SS G_CDS: -6.64 Total: 16.92 kcal Atomic # 6 Polarization: 13.65 SS G_CDS: -2.58 Total: 11.07 kcal Atomic # 7 Polarization: -5.76 SS G_CDS: -0.51 Total: -6.28 kcal Atomic # 8 Polarization: -79.20 SS G_CDS: -2.71 Total: -81.91 kcal Total LS contribution 5.72 Total: 5.72 kcal Total: -47.76 -6.73 -54.48 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. REAL300009850818.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 24.573 kcal (2) G-P(sol) polarization free energy of solvation -47.755 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -23.182 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.728 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.484 kcal (6) G-S(sol) free energy of system = (1) + (5) -29.910 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.07 seconds