Wall clock time and date at job start Mon Jan 13 2020 19:21:16 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 C 2 2 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 16 O 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 17 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 18 H 1.09004 * 110.43650 * 300.70374 * 18 16 2 20 19 C 1.54268 * 110.48594 * 63.24053 * 18 16 2 21 20 C 1.53871 * 106.59847 * 142.28922 * 20 18 16 22 21 C 1.54272 * 106.59754 * 359.97438 * 21 20 18 23 22 H 1.09004 * 110.48326 * 95.06881 * 22 21 20 24 23 C 1.50700 * 110.48596 * 217.57480 * 22 21 20 25 24 O 1.21922 * 120.00149 * 358.55538 * 24 22 21 26 25 O 1.21917 * 119.99858 * 178.54479 * 24 22 21 27 26 C 1.54886 * 110.48671 * 178.16166 * 18 16 2 28 27 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 29 28 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 30 29 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 31 30 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 32 31 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 33 32 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 34 33 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 35 34 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 36 35 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 37 36 H 1.08995 * 110.03702 * 261.57408 * 20 18 16 38 37 H 1.09003 * 110.02616 * 23.00598 * 20 18 16 39 38 H 1.08995 * 110.03320 * 119.28490 * 21 20 18 40 39 H 1.08999 * 110.03407 * 240.71779 * 21 20 18 41 40 H 1.09002 * 110.63518 * 321.70310 * 27 18 16 42 41 H 1.08999 * 110.94220 * 85.12010 * 27 18 16 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1389 -1.1671 0.0005 16 8 3.3518 -1.1671 0.0010 17 6 1.3855 -2.4723 0.0005 18 1 0.7432 -2.5410 0.8785 19 6 0.5526 -2.6149 -1.2901 20 6 0.6256 -4.0965 -1.6990 21 6 1.5009 -4.8024 -0.6429 22 1 0.8779 -5.2498 0.1316 23 6 2.3677 -5.8507 -1.2916 24 8 2.2868 -6.0516 -2.4914 25 8 3.1501 -6.4977 -0.6166 26 6 2.3704 -3.6668 -0.0454 27 1 -0.3633 -0.0001 -1.0277 28 1 -0.3633 -0.8900 0.5139 29 1 -0.3634 0.8900 0.5138 30 1 3.1499 1.1384 -0.5139 31 1 1.6084 2.0284 -0.5139 32 1 0.6226 2.8057 1.5663 33 1 1.0328 3.5163 3.8882 34 1 3.0886 2.8126 5.0461 35 1 4.3222 0.6837 1.5625 36 1 -0.4824 -2.3306 -1.1000 37 1 0.9736 -1.9891 -2.0771 38 1 -0.3738 -4.5312 -1.7072 39 1 1.0820 -4.1898 -2.6844 40 1 3.2148 -3.4436 -0.6975 41 1 2.7127 -3.9282 0.9559 RHF calculation, no. of doubly occupied orbitals= 68 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300005947765.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 19:21:16 Heat of formation + Delta-G solvation = 231.156951 kcal Electronic energy + Delta-G solvation = -34871.673898 eV Core-core repulsion = 29147.255000 eV Total energy + Delta-G solvation = -5724.418898 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 354.127 amu Computer time = 49.22 seconds Orbital eigenvalues (eV) -43.07299 -42.88372 -42.83079 -42.69284 -42.47936 -41.07974 -40.00157 -37.75919 -36.07647 -35.61044 -33.04229 -32.12239 -32.01612 -29.25866 -28.18386 -27.72425 -26.27410 -23.58422 -22.77082 -21.20090 -20.53477 -19.03431 -17.93275 -17.74522 -16.79201 -16.59056 -16.41822 -16.04896 -15.36267 -15.07799 -14.63659 -14.34126 -14.19439 -13.99768 -13.81003 -13.58832 -13.41956 -13.28443 -13.19713 -13.12389 -13.05763 -12.95648 -12.89091 -12.84510 -12.77352 -12.61368 -12.58592 -12.45613 -12.40421 -12.31719 -12.24727 -12.23414 -11.36690 -11.10776 -11.04751 -10.74033 -10.56332 -10.41039 -10.34839 -10.30664 -10.04869 -10.03429 -9.72770 -9.63068 -9.14423 -7.48908 -7.40252 -6.90658 -3.97121 -3.47544 -2.52267 -0.24517 -0.09231 2.18198 2.53266 2.79479 3.22782 3.43537 3.73411 3.87360 3.92357 4.23949 4.44595 4.64666 4.70258 4.71583 4.91118 4.94501 4.97937 5.06808 5.09047 5.18436 5.23577 5.31297 5.40432 5.50277 5.61631 5.76091 5.99529 6.05811 6.08338 6.23587 6.41430 6.51481 6.77448 6.81395 6.97199 7.08059 7.14221 7.37303 8.04733 10.68200 11.07003 Molecular weight = 354.13amu Principal moments of inertia in cm(-1) A = 0.012240 B = 0.003290 C = 0.002778 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2287.114598 B = 8507.327571 C =10075.438839 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.076 3.924 2 N -0.623 5.623 3 C 0.153 3.847 4 C -0.051 4.051 5 C -0.092 4.092 6 C -0.068 4.068 7 C -0.110 4.110 8 C 0.376 3.624 9 F -0.133 7.133 10 F -0.188 7.188 11 F -0.136 7.136 12 F -0.185 7.185 13 F -0.166 7.166 14 C -0.094 4.094 15 C 0.524 3.476 16 O -0.520 6.520 17 C -0.114 4.114 18 H 0.097 0.903 19 C -0.108 4.108 20 C -0.108 4.108 21 C -0.159 4.159 22 H 0.064 0.936 23 C 0.498 3.502 24 O -0.697 6.697 25 O -0.700 6.700 26 C -0.075 4.075 27 H 0.064 0.936 28 H 0.080 0.920 29 H 0.068 0.932 30 H 0.108 0.892 31 H 0.108 0.892 32 H 0.164 0.836 33 H 0.177 0.823 34 H 0.182 0.818 35 H 0.190 0.810 36 H 0.063 0.937 37 H 0.060 0.940 38 H 0.052 0.948 39 H 0.083 0.917 40 H 0.075 0.925 41 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.713 29.921 7.771 33.818 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 -0.067 4.067 2 N -0.357 5.357 3 C 0.030 3.970 4 C -0.053 4.053 5 C -0.110 4.110 6 C -0.085 4.085 7 C -0.127 4.127 8 C 0.370 3.630 9 F -0.133 7.133 10 F -0.187 7.187 11 F -0.134 7.134 12 F -0.183 7.183 13 F -0.164 7.164 14 C -0.112 4.112 15 C 0.313 3.687 16 O -0.394 6.394 17 C -0.135 4.135 18 H 0.115 0.885 19 C -0.146 4.146 20 C -0.146 4.146 21 C -0.180 4.180 22 H 0.083 0.917 23 C 0.333 3.667 24 O -0.614 6.614 25 O -0.616 6.616 26 C -0.113 4.113 27 H 0.083 0.917 28 H 0.098 0.902 29 H 0.086 0.914 30 H 0.126 0.874 31 H 0.126 0.874 32 H 0.182 0.818 33 H 0.194 0.806 34 H 0.200 0.800 35 H 0.207 0.793 36 H 0.082 0.918 37 H 0.079 0.921 38 H 0.071 0.929 39 H 0.101 0.899 40 H 0.093 0.907 41 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges -12.849 29.604 7.542 33.142 hybrid contribution 0.909 -0.123 1.121 1.448 sum -11.940 29.481 8.663 32.966 Atomic orbital electron populations 1.21964 0.78797 1.03318 1.02582 1.48012 1.07253 1.04812 1.75656 1.20447 1.00670 0.86829 0.89084 1.20655 0.89582 0.96729 0.98287 1.21737 0.99495 0.95226 0.94523 1.21397 0.93098 0.99721 0.94275 1.21926 0.89435 0.96329 1.05036 1.26738 0.54444 0.99167 0.82608 2.00000 1.84549 1.39029 1.89746 1.99917 1.97021 1.25875 1.95863 1.99926 1.76537 1.37044 1.99886 1.99920 1.61408 1.75584 1.81409 1.99920 1.87422 1.61796 1.67292 1.22042 0.99016 1.00365 0.89810 1.21119 0.88165 0.85174 0.74225 1.90721 1.14012 1.86994 1.47674 1.22332 0.98874 0.91914 1.00418 0.88549 1.22210 0.98018 0.99348 0.95018 1.21999 0.99252 0.91653 1.01657 1.23141 0.98375 0.98639 0.97873 0.91716 1.18079 0.81224 0.81398 0.85963 1.90581 1.76222 1.74724 1.19842 1.90626 1.45779 1.55790 1.69403 1.22103 0.96819 0.90893 1.01515 0.91743 0.90180 0.91350 0.87408 0.87375 0.81820 0.80563 0.80046 0.79338 0.91836 0.92078 0.92873 0.89850 0.90671 0.91624 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 798. 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 0.08 0.34 9.01 59.85 0.54 0.88 16 2 N -0.62 -5.00 2.86 -182.95 -0.52 -5.52 16 3 C 0.15 0.82 5.53 -5.20 -0.03 0.79 16 4 C -0.05 -0.25 5.46 -104.62 -0.57 -0.82 16 5 C -0.09 -0.11 9.70 -39.58 -0.38 -0.49 16 6 C -0.07 -0.08 10.05 -39.59 -0.40 -0.47 16 7 C -0.11 -0.58 8.62 -39.59 -0.34 -0.92 16 8 C 0.38 3.73 4.82 -39.58 -0.19 3.54 16 9 F -0.13 -2.78 16.66 2.25 0.04 -2.74 16 10 F -0.19 -3.01 15.31 2.25 0.03 -2.97 16 11 F -0.14 -2.59 15.31 2.25 0.03 -2.55 16 12 F -0.18 -3.09 15.32 2.25 0.03 -3.05 16 13 F -0.17 -2.92 15.31 2.25 0.03 -2.88 16 14 C -0.09 -0.85 8.28 -39.58 -0.33 -1.17 16 15 C 0.52 7.23 6.92 -10.99 -0.08 7.15 16 16 O -0.52 -9.27 14.85 5.55 0.08 -9.19 16 17 C -0.11 -1.74 2.32 -90.11 -0.21 -1.95 16 18 H 0.10 1.22 7.40 -51.93 -0.38 0.83 16 19 C -0.11 -1.55 5.12 -25.61 -0.13 -1.69 16 20 C -0.11 -2.20 6.17 -25.61 -0.16 -2.36 16 21 C -0.16 -3.97 3.32 -90.05 -0.30 -4.27 16 22 H 0.06 1.52 8.14 -51.93 -0.42 1.10 16 23 C 0.50 16.70 7.38 36.01 0.27 16.96 16 24 O -0.70 -25.09 16.33 -20.23 -0.33 -25.42 16 25 O -0.70 -26.07 17.96 -20.22 -0.36 -26.43 16 26 C -0.08 -1.66 5.34 -24.68 -0.13 -1.79 16 27 H 0.06 0.26 7.93 -51.93 -0.41 -0.15 16 28 H 0.08 0.41 5.95 -51.93 -0.31 0.10 16 29 H 0.07 0.07 8.06 -51.93 -0.42 -0.35 16 30 H 0.11 0.79 7.37 -51.93 -0.38 0.41 16 31 H 0.11 0.14 8.02 -51.93 -0.42 -0.27 16 32 H 0.16 -0.39 8.05 -52.49 -0.42 -0.81 16 33 H 0.18 -0.47 8.06 -52.48 -0.42 -0.89 16 34 H 0.18 0.84 7.40 -52.48 -0.39 0.45 16 35 H 0.19 2.23 6.93 -52.48 -0.36 1.87 16 36 H 0.06 0.66 7.14 -51.93 -0.37 0.29 16 37 H 0.06 0.86 7.83 -51.93 -0.41 0.45 16 38 H 0.05 0.98 8.14 -51.93 -0.42 0.55 16 39 H 0.08 1.97 6.87 -51.93 -0.36 1.61 16 40 H 0.07 1.87 7.40 -51.93 -0.38 1.49 16 41 H 0.06 1.46 8.14 -51.93 -0.42 1.04 16 LS Contribution 356.76 15.07 5.38 5.38 Total: -1.00 -49.53 356.76 -4.73 -54.26 By element: Atomic # 1 Polarization: 14.44 SS G_CDS: -6.71 Total: 7.73 kcal Atomic # 6 Polarization: 15.83 SS G_CDS: -2.44 Total: 13.39 kcal Atomic # 7 Polarization: -5.00 SS G_CDS: -0.52 Total: -5.52 kcal Atomic # 8 Polarization: -60.43 SS G_CDS: -0.61 Total: -61.04 kcal Atomic # 9 Polarization: -14.38 SS G_CDS: 0.18 Total: -14.20 kcal Total LS contribution 5.38 Total: 5.38 kcal Total: -49.53 -4.73 -54.26 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. REAL300005947765.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 285.419 kcal (2) G-P(sol) polarization free energy of solvation -49.532 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 235.886 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.729 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.262 kcal (6) G-S(sol) free energy of system = (1) + (5) 231.157 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 49.22 seconds