Wall clock time and date at job start Tue Jan 14 2020 12:40:03 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 1.21927 * 1 3 3 O 1.21917 * 119.99800 * 2 1 4 4 C 1.50697 * 119.99752 * 179.73055 * 2 1 3 5 5 C 1.52996 * 109.47613 * 359.97438 * 4 2 1 6 6 C 1.53036 * 109.46034 * 64.93258 * 5 4 2 7 7 C 1.53188 * 109.31378 * 181.38824 * 6 5 4 8 8 N 1.46925 * 108.77784 * 305.36542 * 7 6 5 9 9 C 1.34777 * 120.63277 * 233.63080 * 8 7 6 10 10 O 1.21585 * 119.99870 * 355.50012 * 9 8 7 11 11 N 1.34771 * 120.00003 * 175.49197 * 9 8 7 12 12 C 1.39946 * 120.00151 * 187.08516 * 11 9 8 13 13 C 1.38866 * 120.06538 * 33.57276 * 12 11 9 14 14 C 1.38115 * 119.93321 * 179.97438 * 13 12 11 15 15 C 1.38291 * 120.06353 * 359.97438 * 14 13 12 16 Xx 1.80999 * 119.92613 * 179.97438 * 15 14 13 17 16 F 9.67262 * 155.35411 * 278.90689 * 8 1 2 18 17 F 1.61000 * 89.99628 * 135.00145 * 16 15 14 19 18 F 1.61000 * 90.00372 * 315.00145 * 16 15 14 20 19 F 1.61000 * 89.99832 * 225.00012 * 16 15 14 21 20 F 1.61002 * 90.00146 * 45.00362 * 16 15 14 22 21 C 1.38279 * 120.14319 * 359.97438 * 15 14 13 23 22 C 1.38121 * 120.06652 * 359.78615 * 22 15 14 24 23 C 1.46933 * 118.73801 * 53.60459 * 8 7 6 25 24 C 1.53038 * 109.45969 * 185.00198 * 5 4 2 26 25 H 1.09003 * 109.47068 * 119.99789 * 4 2 1 27 26 H 1.08998 * 109.46818 * 239.99388 * 4 2 1 28 27 H 1.09003 * 109.45738 * 304.97177 * 5 4 2 29 28 H 1.09008 * 109.49664 * 301.33524 * 6 5 4 30 29 H 1.08993 * 109.49768 * 61.43351 * 6 5 4 31 30 H 1.09000 * 109.58762 * 65.14966 * 7 6 5 32 31 H 1.09001 * 109.59224 * 185.57626 * 7 6 5 33 32 H 0.97000 * 120.00348 * 7.09061 * 11 9 8 34 33 H 1.07999 * 120.03484 * 359.95051 * 13 12 11 35 34 H 1.07989 * 119.97370 * 179.97438 * 14 13 12 36 35 H 1.07993 * 119.96606 * 180.02562 * 22 15 14 37 36 H 1.07995 * 120.03150 * 180.02562 * 23 22 15 38 37 H 1.08995 * 109.58472 * 66.18086 * 24 8 7 39 38 H 1.09001 * 109.58742 * 186.60912 * 24 8 7 40 39 H 1.08997 * 109.49757 * 298.56400 * 25 5 4 41 40 H 1.08998 * 109.49861 * 58.66310 * 25 5 4 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 0.0061 5 6 0.9785 -2.4680 0.0123 6 6 0.1820 -2.4647 -1.2945 7 6 -0.8360 -3.6091 -1.2702 8 7 -0.1271 -4.8671 -0.9988 9 6 -0.2685 -5.9261 -1.8204 10 8 -1.0503 -5.8741 -2.7501 11 7 0.4566 -7.0427 -1.6114 12 6 0.4220 -8.0846 -2.5450 13 6 0.2811 -7.8025 -3.8974 14 6 0.2477 -8.8328 -4.8166 15 6 0.3550 -10.1443 -4.3913 16 9 0.2724 -12.6908 -6.6724 17 9 1.5603 -12.1916 -4.8644 18 9 -0.9399 -10.7919 -6.3336 19 9 -0.7036 -12.3076 -4.6510 20 9 1.3241 -10.6759 -6.5469 21 6 0.4965 -10.4285 -3.0454 22 6 0.5355 -9.4023 -2.1218 23 6 0.7395 -4.9485 0.1850 24 6 1.7399 -3.7890 0.1443 25 1 2.5993 -1.3671 -0.8836 26 1 2.5994 -1.3586 0.8963 27 1 0.2951 -2.3571 0.8542 28 1 -0.3415 -1.5143 -1.3991 29 1 0.8621 -2.6005 -2.1354 30 1 -1.5712 -3.4276 -0.4862 31 1 -1.3371 -3.6732 -2.2361 32 1 1.0026 -7.1243 -0.8137 33 1 0.1973 -6.7784 -4.2301 34 1 0.1378 -8.6142 -5.8684 35 1 0.5805 -11.4537 -2.7165 36 1 0.6464 -9.6249 -1.0709 37 1 0.1328 -4.8761 1.0875 38 1 1.2781 -5.8961 0.1791 39 1 2.4053 -3.9123 -0.7102 40 1 2.3253 -3.7812 1.0637 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 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 REAL300013477305.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:40:03 Heat of formation + Delta-G solvation = 247.201348 kcal Electronic energy + Delta-G solvation = -33825.274057 eV Core-core repulsion = 28036.124985 eV Total energy + Delta-G solvation = -5789.149072 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 29.13 seconds Orbital eigenvalues (eV) -43.16065 -43.03148 -42.93053 -42.85567 -42.58183 -41.69414 -40.07110 -38.22961 -36.77095 -35.66002 -33.64603 -32.46394 -32.18734 -31.19118 -30.09416 -27.97336 -24.47507 -23.95205 -23.55386 -22.57889 -20.96440 -19.86482 -19.05890 -18.05664 -17.61465 -16.64115 -16.22301 -16.01750 -15.57560 -15.11934 -14.80168 -14.67631 -14.53793 -14.46973 -14.15712 -13.94543 -13.80991 -13.64114 -13.53580 -13.32957 -13.27968 -13.12112 -12.98071 -12.92886 -12.79640 -12.76012 -12.72440 -12.58104 -12.52009 -12.40339 -12.37496 -11.94396 -11.45049 -11.21826 -11.16587 -10.94214 -10.75667 -10.68997 -10.35420 -10.27760 -10.21656 -10.17382 -9.88271 -9.35876 -8.79205 -7.65352 -7.53445 -7.06434 -4.09353 -3.59960 -2.53697 -0.24188 -0.02789 1.84858 2.20176 2.72451 3.15915 3.25047 3.49958 3.79981 3.81826 4.36986 4.52363 4.55947 4.82633 4.85989 4.89033 4.96304 5.11362 5.21634 5.25040 5.32731 5.44568 5.52574 5.60754 5.72253 5.81919 5.86115 5.96873 6.10863 6.24806 6.36911 6.49002 6.53488 6.79756 6.91297 7.06523 7.11318 7.28721 7.91736 10.52741 10.89507 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.026635 B = 0.002007 C = 0.001981 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1051.008932 B =13946.142415 C =14131.807339 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.693 6.693 2 C 0.490 3.510 3 O -0.706 6.706 4 C -0.180 4.180 5 C -0.062 4.062 6 C -0.130 4.130 7 C 0.128 3.872 8 N -0.609 5.609 9 C 0.704 3.296 10 O -0.568 6.568 11 N -0.684 5.684 12 C 0.205 3.795 13 C -0.075 4.075 14 C -0.082 4.082 15 C 0.349 3.651 16 F -0.140 7.140 17 F -0.174 7.174 18 F -0.163 7.163 19 F -0.174 7.174 20 F -0.165 7.165 21 C -0.083 4.083 22 C -0.106 4.106 23 C 0.109 3.891 24 C -0.134 4.134 25 H 0.055 0.945 26 H 0.056 0.944 27 H 0.073 0.927 28 H 0.112 0.888 29 H 0.051 0.949 30 H 0.073 0.927 31 H 0.091 0.909 32 H 0.417 0.583 33 H 0.187 0.813 34 H 0.185 0.815 35 H 0.185 0.815 36 H 0.178 0.822 37 H 0.078 0.922 38 H 0.068 0.932 39 H 0.063 0.937 40 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.131 -23.724 -0.373 23.754 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 -0.610 6.610 2 C 0.326 3.674 3 O -0.623 6.623 4 C -0.220 4.220 5 C -0.081 4.081 6 C -0.168 4.168 7 C 0.007 3.993 8 N -0.344 5.344 9 C 0.406 3.594 10 O -0.445 6.445 11 N -0.334 5.334 12 C 0.106 3.894 13 C -0.095 4.095 14 C -0.101 4.101 15 C 0.342 3.658 16 F -0.140 7.140 17 F -0.173 7.173 18 F -0.161 7.161 19 F -0.172 7.172 20 F -0.164 7.164 21 C -0.101 4.101 22 C -0.126 4.126 23 C -0.014 4.014 24 C -0.172 4.172 25 H 0.074 0.926 26 H 0.075 0.925 27 H 0.091 0.909 28 H 0.130 0.870 29 H 0.069 0.931 30 H 0.091 0.909 31 H 0.110 0.890 32 H 0.257 0.743 33 H 0.204 0.796 34 H 0.202 0.798 35 H 0.202 0.798 36 H 0.195 0.805 37 H 0.096 0.904 38 H 0.086 0.914 39 H 0.082 0.918 40 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges 0.348 -23.131 -0.936 23.153 hybrid contribution 0.625 -1.516 -0.424 1.694 sum 0.973 -24.647 -1.360 24.704 Atomic orbital electron populations 1.90555 1.17860 1.90418 1.62184 1.18264 0.86464 0.86385 0.76300 1.90632 1.74210 1.34878 1.62565 1.22649 0.99132 0.99688 1.00556 1.20757 0.96882 0.92036 0.98431 1.22129 0.98002 0.99517 0.97171 1.21822 0.94604 0.80172 1.02708 1.47562 1.48465 1.12190 1.26161 1.15810 0.80704 0.79805 0.83099 1.90971 1.39181 1.81520 1.32848 1.42983 1.49534 1.15687 1.25170 1.17862 0.94611 0.87630 0.89324 1.21423 1.00279 0.98722 0.89047 1.21696 0.98512 0.84398 1.05449 1.26706 1.13197 0.59072 0.66838 2.00000 1.14976 1.99711 1.99333 1.99919 1.25977 1.97427 1.93948 1.99921 1.25915 1.92681 1.97626 1.99919 1.36232 1.96790 1.84266 1.99920 1.33682 1.87319 1.95460 1.21470 0.98880 1.04269 0.85494 1.20930 1.04842 0.87411 0.99438 1.21799 0.92718 0.98817 0.88019 1.22104 0.97519 0.95184 1.02393 0.92604 0.92489 0.90879 0.86975 0.93057 0.90899 0.89025 0.74289 0.79590 0.79804 0.79771 0.80523 0.90407 0.91377 0.91804 0.90771 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 480. 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 -0.69 -22.28 14.86 -20.23 -0.30 -22.58 16 2 C 0.49 15.01 7.76 36.00 0.28 15.29 16 3 O -0.71 -24.75 18.00 -20.22 -0.36 -25.11 16 4 C -0.18 -4.04 5.25 -27.89 -0.15 -4.18 16 5 C -0.06 -1.08 1.80 -90.58 -0.16 -1.24 16 6 C -0.13 -2.23 5.11 -26.62 -0.14 -2.37 16 7 C 0.13 1.73 6.42 -3.71 -0.02 1.71 16 8 N -0.61 -6.37 2.97 -178.50 -0.53 -6.90 16 9 C 0.70 6.86 8.01 -86.92 -0.70 6.17 16 10 O -0.57 -7.27 13.56 5.29 0.07 -7.20 16 11 N -0.68 -3.64 5.25 -14.23 -0.07 -3.71 16 12 C 0.20 0.97 6.26 -83.69 -0.52 0.45 16 13 C -0.07 -0.44 8.65 -39.39 -0.34 -0.78 16 14 C -0.08 -0.53 8.61 -39.61 -0.34 -0.87 16 15 C 0.35 2.76 4.82 -39.55 -0.19 2.57 16 16 F -0.14 -2.53 16.66 2.25 0.04 -2.49 16 17 F -0.17 -2.42 15.30 2.25 0.03 -2.39 16 18 F -0.16 -2.41 15.31 2.25 0.03 -2.37 16 19 F -0.17 -2.46 15.31 2.25 0.03 -2.43 16 20 F -0.17 -2.38 15.30 2.25 0.03 -2.35 16 21 C -0.08 -0.37 8.61 -39.61 -0.34 -0.71 16 22 C -0.11 -0.25 9.96 -39.39 -0.39 -0.64 16 23 C 0.11 0.89 6.43 -3.70 -0.02 0.86 16 24 C -0.13 -1.53 5.36 -26.61 -0.14 -1.67 16 25 H 0.06 1.19 8.14 -51.93 -0.42 0.77 16 26 H 0.06 1.20 8.14 -51.93 -0.42 0.77 16 27 H 0.07 1.38 7.96 -51.93 -0.41 0.97 16 28 H 0.11 2.42 5.92 -51.92 -0.31 2.12 16 29 H 0.05 0.85 8.14 -51.93 -0.42 0.43 16 30 H 0.07 0.98 8.14 -51.93 -0.42 0.56 16 31 H 0.09 1.26 7.03 -51.93 -0.37 0.90 16 32 H 0.42 0.99 6.29 -40.82 -0.26 0.73 16 33 H 0.19 1.29 6.49 -52.49 -0.34 0.94 16 34 H 0.18 1.09 7.39 -52.49 -0.39 0.70 16 35 H 0.19 0.63 7.39 -52.49 -0.39 0.24 16 36 H 0.18 -0.21 8.06 -52.49 -0.42 -0.63 16 37 H 0.08 0.60 8.14 -51.93 -0.42 0.18 16 38 H 0.07 0.27 5.58 -51.93 -0.29 -0.02 16 39 H 0.06 0.72 8.14 -51.93 -0.42 0.30 16 40 H 0.07 0.76 8.14 -51.93 -0.42 0.34 16 LS Contribution 344.67 15.07 5.19 5.19 Total: -1.00 -43.31 344.67 -5.14 -48.45 By element: Atomic # 1 Polarization: 15.43 SS G_CDS: -6.13 Total: 9.30 kcal Atomic # 6 Polarization: 17.76 SS G_CDS: -3.18 Total: 14.58 kcal Atomic # 7 Polarization: -10.00 SS G_CDS: -0.61 Total: -10.61 kcal Atomic # 8 Polarization: -54.30 SS G_CDS: -0.59 Total: -54.89 kcal Atomic # 9 Polarization: -12.20 SS G_CDS: 0.18 Total: -12.02 kcal Total LS contribution 5.19 Total: 5.19 kcal Total: -43.31 -5.14 -48.45 kcal The number of atoms in the molecule is 40 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. REAL300013477305.mol2 41 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 295.652 kcal (2) G-P(sol) polarization free energy of solvation -43.309 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 252.343 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.142 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.451 kcal (6) G-S(sol) free energy of system = (1) + (5) 247.201 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.13 seconds