Wall clock time and date at job start Mon Jan 13 2020 22:09:20 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 1.52996 * 1 3 3 C 1.53008 * 109.46708 * 2 1 4 4 C 1.50695 * 109.47395 * 240.00241 * 2 1 3 5 5 O 1.21926 * 120.00239 * 239.99602 * 4 2 1 6 6 O 1.21931 * 120.00106 * 59.99536 * 4 2 1 7 7 C 1.50696 * 109.47638 * 119.99631 * 2 1 3 8 8 C 1.38355 * 119.85486 * 179.97438 * 7 2 1 9 9 C 1.37960 * 120.14547 * 180.02562 * 8 7 2 10 10 C 1.39585 * 119.85247 * 359.97438 * 9 8 7 11 11 C 1.47844 * 120.14354 * 179.97438 * 10 9 8 12 12 O 1.21551 * 120.00124 * 320.25012 * 11 10 9 13 13 N 1.34778 * 119.99915 * 140.25647 * 11 10 9 14 14 C 1.47183 * 125.73416 * 354.41712 * 13 11 10 15 15 C 1.54323 * 107.29608 * 181.03318 * 14 13 11 16 16 C 1.55158 * 102.93717 * 22.28783 * 15 14 13 17 17 C 1.53001 * 111.03659 * 206.40725 * 16 15 14 18 Xx 1.56997 * 109.47388 * 178.67175 * 17 16 15 19 18 O 1.41997 * 120.00103 * 359.97438 * 18 17 16 20 19 O 1.41999 * 120.00347 * 180.02562 * 18 17 16 21 20 C 1.47422 * 125.64853 * 174.56852 * 13 11 10 22 21 C 1.39572 * 119.70869 * 0.25300 * 10 9 8 23 22 C 1.37957 * 119.85515 * 359.51503 * 22 10 9 24 23 H 1.08999 * 109.46967 * 299.99702 * 1 2 3 25 24 H 1.08996 * 109.47498 * 60.00141 * 1 2 3 26 25 H 1.09004 * 109.46910 * 179.97438 * 1 2 3 27 26 H 1.09005 * 109.47049 * 180.02562 * 3 2 1 28 27 H 1.09004 * 109.47123 * 299.99783 * 3 2 1 29 28 H 1.08999 * 109.47164 * 60.00418 * 3 2 1 30 29 H 1.07996 * 119.93088 * 359.97438 * 8 7 2 31 30 H 1.08002 * 120.07583 * 179.97438 * 9 8 7 32 31 H 1.09000 * 109.79231 * 61.65401 * 14 13 11 33 32 H 1.08999 * 110.08325 * 300.57914 * 14 13 11 34 33 H 1.09001 * 110.72144 * 263.92505 * 15 14 13 35 34 H 1.08996 * 110.87298 * 140.71877 * 15 14 13 36 35 H 1.09001 * 111.00654 * 82.57542 * 16 15 14 37 36 H 1.09002 * 109.47507 * 298.67245 * 17 16 15 38 37 H 1.09003 * 109.47226 * 58.66819 * 17 16 15 39 38 H 0.96699 * 114.00683 * 180.02562 * 19 18 17 40 39 H 0.96695 * 114.00345 * 179.97438 * 20 18 17 41 40 H 1.08995 * 110.36997 * 36.98583 * 21 13 11 42 41 H 1.09005 * 110.36213 * 274.77511 * 21 13 11 43 42 H 1.08003 * 120.07423 * 179.72395 * 22 10 9 44 43 H 1.08001 * 119.93341 * 180.23520 * 23 22 10 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 2.0399 1.4426 0.0000 4 6 2.0323 -0.7103 -1.2304 5 8 2.7334 -1.7016 -1.1186 6 8 1.7378 -0.2938 -2.3379 7 6 2.0324 -0.7103 1.2304 8 6 3.3933 -0.8354 1.4460 9 6 3.8599 -1.4849 2.5702 10 6 2.9556 -2.0160 3.4913 11 6 3.4485 -2.7139 4.6979 12 8 4.4134 -3.4493 4.6231 13 7 2.8279 -2.5347 5.8808 14 6 1.7283 -1.5914 6.1404 15 6 1.3593 -1.7166 7.6336 16 6 2.6480 -2.3105 8.2613 17 6 2.3263 -3.1014 9.5309 18 8 4.8872 -3.4853 9.4593 19 8 3.6063 -4.4951 11.3001 20 6 3.1399 -3.2495 7.1318 21 6 1.5840 -1.8905 3.2653 22 6 1.1307 -1.2344 2.1396 23 1 -0.3633 0.5138 0.8900 24 1 -0.3634 0.5138 -0.8899 25 1 -0.3633 -1.0277 -0.0005 26 1 3.1299 1.4427 -0.0005 27 1 1.6765 1.9564 -0.8900 28 1 1.6766 1.9564 0.8900 29 1 4.0920 -0.4244 0.7324 30 1 4.9225 -1.5823 2.7371 31 1 0.8676 -1.8488 5.5230 32 1 2.0495 -0.5729 5.9220 33 1 0.5170 -2.3955 7.7671 34 1 1.1368 -0.7393 8.0619 35 1 3.3793 -1.5285 8.4655 36 1 1.8761 -2.4372 10.2686 37 1 1.6292 -3.9045 9.2918 38 1 5.6446 -3.9017 9.8928 39 1 4.4689 -4.8286 11.5824 40 1 4.2140 -3.4147 7.2165 41 1 2.6067 -4.1995 7.1689 42 1 0.8791 -2.3031 3.9719 43 1 0.0696 -1.1333 1.9654 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850747.mol2 44 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 22:09:20 Heat of formation + Delta-G solvation = -46.645502 kcal Electronic energy + Delta-G solvation = -27478.336657 eV Core-core repulsion = 23337.206434 eV Total energy + Delta-G solvation = -4141.130224 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.165 amu Computer time = 1.21 seconds Orbital eigenvalues (eV) -40.63604 -39.25307 -38.01942 -36.89137 -34.02770 -33.45160 -32.31237 -31.89161 -31.31914 -30.70020 -30.18128 -29.58853 -26.86324 -26.65059 -24.22688 -23.09258 -22.00097 -21.38678 -20.95373 -19.70466 -17.70494 -17.45994 -16.84402 -15.96498 -15.67314 -15.06286 -14.88330 -14.58163 -14.31997 -14.15532 -14.13344 -14.01264 -13.75250 -13.59679 -13.30738 -13.26135 -13.10069 -12.76382 -12.64669 -12.49620 -12.14657 -11.93418 -11.84806 -11.63409 -11.53671 -11.45483 -11.28197 -10.84443 -10.24186 -10.05574 -10.03846 -9.94960 -9.81168 -8.96767 -8.90532 -8.51415 -8.33078 -7.57651 -7.52665 -6.97063 -5.29306 -1.75310 1.37002 1.86341 2.54882 2.91406 3.20057 3.32172 3.50744 3.67869 3.96458 4.20975 4.24083 4.41756 4.60952 4.71424 4.79441 4.94584 5.21441 5.26025 5.34875 5.35151 5.38959 5.43060 5.64546 5.78247 5.84314 5.91958 5.98880 6.04973 6.14860 6.26867 6.36132 6.45277 6.48437 6.57544 6.66224 6.76000 6.83418 6.97871 7.03442 7.25765 7.33395 7.40855 7.52911 7.71230 8.10468 10.51454 10.91144 Molecular weight = 307.16amu Principal moments of inertia in cm(-1) A = 0.030817 B = 0.003041 C = 0.002887 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 908.363104 B = 9205.127124 C = 9697.021472 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.121 4.121 2 C -0.115 4.115 3 C -0.115 4.115 4 C 0.507 3.493 5 O -0.684 6.684 6 O -0.692 6.692 7 C 0.007 3.993 8 C -0.087 4.087 9 C -0.067 4.067 10 C -0.157 4.157 11 C 0.587 3.413 12 O -0.527 6.527 13 N -0.625 5.625 14 C 0.099 3.901 15 C -0.105 4.105 16 C -0.163 4.163 17 C 0.385 3.615 18 O -0.695 6.695 19 O -0.737 6.737 20 C 0.116 3.884 21 C -0.097 4.097 22 C -0.138 4.138 23 H 0.044 0.956 24 H 0.061 0.939 25 H 0.049 0.951 26 H 0.048 0.952 27 H 0.062 0.938 28 H 0.041 0.959 29 H 0.125 0.875 30 H 0.123 0.877 31 H 0.089 0.911 32 H 0.083 0.917 33 H 0.092 0.908 34 H 0.107 0.893 35 H 0.132 0.868 36 H 0.143 0.857 37 H 0.140 0.860 38 H 0.330 0.670 39 H 0.328 0.672 40 H 0.107 0.893 41 H 0.073 0.927 42 H 0.120 0.880 43 H 0.127 0.873 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.914 3.507 23.405 24.954 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 -0.178 4.178 2 C -0.118 4.118 3 C -0.172 4.172 4 C 0.341 3.659 5 O -0.599 6.599 6 O -0.608 6.608 7 C 0.007 3.993 8 C -0.105 4.105 9 C -0.086 4.086 10 C -0.160 4.160 11 C 0.378 3.622 12 O -0.402 6.402 13 N -0.361 5.361 14 C -0.024 4.024 15 C -0.143 4.143 16 C -0.182 4.182 17 C 0.341 3.659 18 O -0.526 6.526 19 O -0.567 6.567 20 C -0.006 4.006 21 C -0.115 4.115 22 C -0.156 4.156 23 H 0.063 0.937 24 H 0.080 0.920 25 H 0.068 0.932 26 H 0.067 0.933 27 H 0.081 0.919 28 H 0.060 0.940 29 H 0.143 0.857 30 H 0.141 0.859 31 H 0.107 0.893 32 H 0.101 0.899 33 H 0.110 0.890 34 H 0.125 0.875 35 H 0.150 0.850 36 H 0.161 0.839 37 H 0.158 0.842 38 H 0.165 0.835 39 H 0.162 0.838 40 H 0.125 0.875 41 H 0.091 0.909 42 H 0.138 0.862 43 H 0.144 0.856 Dipole moment (debyes) X Y Z Total from point charges -8.484 3.484 22.348 24.156 hybrid contribution 1.302 -0.622 0.973 1.741 sum -7.181 2.862 23.321 24.569 Atomic orbital electron populations 1.21632 0.94462 1.00985 1.00747 1.21120 0.96510 0.96852 0.97275 1.21546 1.00455 0.94458 1.00759 1.17881 0.79702 0.82887 0.85430 1.90673 1.47130 1.32341 1.89751 1.90633 1.68139 1.73691 1.28290 1.20037 0.93198 0.93059 0.93031 1.20913 0.95732 0.98407 0.95425 1.21049 0.98978 0.95718 0.92852 1.19455 0.94418 1.05806 0.96324 1.18218 0.81536 0.80861 0.81614 1.90802 1.26279 1.38241 1.84923 1.48379 1.36791 1.41606 1.09318 1.22296 0.91268 0.95102 0.93692 1.22912 0.93784 1.02709 0.94880 1.23627 1.01103 1.00632 0.92805 1.31639 0.49835 0.93668 0.90795 1.93410 1.30478 1.77190 1.51485 1.93403 1.26421 1.79242 1.57653 1.22273 1.04658 0.93309 0.80398 1.21106 0.93545 0.98778 0.98083 1.21077 0.99969 1.00130 0.94461 0.93737 0.92025 0.93221 0.93278 0.91910 0.93950 0.85666 0.85888 0.89280 0.89898 0.88954 0.87493 0.84992 0.83887 0.84213 0.83480 0.83822 0.87473 0.90913 0.86224 0.85557 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -2.42 7.04 37.16 0.26 -2.16 16 2 C -0.12 -2.70 0.77 -156.81 -0.12 -2.82 16 3 C -0.11 -2.34 8.20 37.16 0.30 -2.03 16 4 C 0.51 15.89 6.58 36.00 0.24 16.13 16 5 O -0.68 -23.57 15.99 -20.23 -0.32 -23.89 16 6 O -0.69 -23.89 17.67 -20.23 -0.36 -24.25 16 7 C 0.01 0.15 4.39 -104.53 -0.46 -0.31 16 8 C -0.09 -1.83 7.90 -39.64 -0.31 -2.15 16 9 C -0.07 -1.26 9.64 -39.18 -0.38 -1.64 16 10 C -0.16 -2.62 5.48 -104.97 -0.58 -3.20 16 11 C 0.59 9.34 7.46 -12.33 -0.09 9.25 16 12 O -0.53 -10.57 17.15 5.32 0.09 -10.48 16 13 N -0.62 -6.68 3.33 -171.51 -0.57 -7.25 16 14 C 0.10 0.58 5.82 -2.98 -0.02 0.56 16 15 C -0.11 -0.10 6.42 -24.90 -0.16 -0.26 16 16 C -0.16 -0.62 2.70 -88.47 -0.24 -0.86 16 17 C 0.38 0.95 9.10 37.16 0.34 1.28 16 18 O -0.70 -9.95 15.18 -57.73 -0.88 -10.83 16 19 O -0.74 -11.03 17.78 -57.73 -1.03 -12.06 16 20 C 0.12 1.04 5.89 -2.53 -0.01 1.03 16 21 C -0.10 -1.43 8.47 -39.19 -0.33 -1.77 16 22 C -0.14 -2.40 8.96 -39.64 -0.36 -2.75 16 23 H 0.04 0.70 7.50 -51.93 -0.39 0.31 16 24 H 0.06 1.28 8.09 -51.93 -0.42 0.86 16 25 H 0.05 0.99 7.51 -51.93 -0.39 0.60 16 26 H 0.05 0.99 7.38 -51.93 -0.38 0.61 16 27 H 0.06 1.31 8.09 -51.93 -0.42 0.89 16 28 H 0.04 0.70 8.14 -51.93 -0.42 0.28 16 29 H 0.13 2.78 7.50 -52.49 -0.39 2.39 16 30 H 0.12 2.19 8.06 -52.49 -0.42 1.77 16 31 H 0.09 0.47 5.48 -51.93 -0.28 0.19 16 32 H 0.08 0.50 8.14 -51.93 -0.42 0.08 16 33 H 0.09 -0.14 8.04 -51.93 -0.42 -0.56 16 34 H 0.11 -0.15 8.14 -51.93 -0.42 -0.57 16 35 H 0.13 0.67 8.13 -51.93 -0.42 0.25 16 36 H 0.14 -0.27 8.14 -51.93 -0.42 -0.70 16 37 H 0.14 -0.12 8.10 -51.93 -0.42 -0.54 16 38 H 0.33 4.39 8.90 45.56 0.41 4.79 16 39 H 0.33 4.41 8.90 45.56 0.41 4.82 16 40 H 0.11 1.42 6.75 -51.93 -0.35 1.07 16 41 H 0.07 0.57 8.00 -51.93 -0.42 0.15 16 42 H 0.12 1.30 5.65 -52.48 -0.30 1.00 16 43 H 0.13 1.92 5.87 -52.49 -0.31 1.61 16 LS Contribution 352.44 15.07 5.31 5.31 Total: -1.00 -49.53 352.44 -6.28 -55.81 By element: Atomic # 1 Polarization: 25.94 SS G_CDS: -6.61 Total: 19.32 kcal Atomic # 6 Polarization: 10.22 SS G_CDS: -1.92 Total: 8.31 kcal Atomic # 7 Polarization: -6.68 SS G_CDS: -0.57 Total: -7.25 kcal Atomic # 8 Polarization: -79.01 SS G_CDS: -2.49 Total: -81.51 kcal Total LS contribution 5.31 Total: 5.31 kcal Total: -49.53 -6.28 -55.81 kcal The number of atoms in the molecule is 43 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. REAL300009850747.mol2 44 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 9.166 kcal (2) G-P(sol) polarization free energy of solvation -49.530 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -40.363 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.282 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.812 kcal (6) G-S(sol) free energy of system = (1) + (5) -46.646 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.22 seconds