Wall clock time and date at job start Tue Jan 14 2020 12:31:54 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 O 1.42904 * 1 3 3 C 1.42899 * 114.00206 * 2 1 4 4 C 1.52993 * 109.47027 * 179.97438 * 3 2 1 5 5 N 1.46498 * 109.47379 * 65.00066 * 4 3 2 6 6 C 1.46502 * 120.00289 * 89.99925 * 5 4 3 7 7 C 1.52992 * 109.47270 * 89.99747 * 6 5 4 8 8 C 1.50705 * 109.47062 * 180.02562 * 7 6 5 9 9 O 1.21913 * 120.00091 * 0.02562 * 8 7 6 10 10 O 1.21924 * 119.99815 * 180.02562 * 8 7 6 11 11 C 1.34779 * 120.00229 * 269.99974 * 5 4 3 12 12 O 1.21592 * 119.99294 * 359.97438 * 11 5 4 13 13 N 1.34774 * 120.00181 * 180.02562 * 11 5 4 14 14 C 1.39944 * 119.99759 * 174.69656 * 13 11 5 15 15 C 1.38866 * 120.06673 * 146.96448 * 14 13 11 16 16 C 1.38112 * 119.92908 * 179.97438 * 15 14 13 17 17 C 1.38283 * 120.07334 * 0.02562 * 16 15 14 18 Xx 1.80992 * 119.93478 * 180.02562 * 17 16 15 19 18 F 9.67529 * 95.19017 * 72.42949 * 5 1 2 20 19 F 1.61000 * 90.00266 * 134.99930 * 18 17 16 21 20 F 1.61004 * 90.00044 * 315.00040 * 18 17 16 22 21 F 1.61003 * 90.00305 * 224.99979 * 18 17 16 23 22 F 1.60998 * 90.00170 * 44.99997 * 18 17 16 24 23 C 1.38281 * 120.13603 * 359.97438 * 17 16 15 25 24 C 1.38116 * 120.07087 * 359.79352 * 24 17 16 26 25 H 1.09001 * 109.46624 * 60.00062 * 1 2 3 27 26 H 1.09005 * 109.46920 * 180.02562 * 1 2 3 28 27 H 1.08995 * 109.46920 * 300.00067 * 1 2 3 29 28 H 1.08996 * 109.46526 * 300.00032 * 3 2 1 30 29 H 1.09001 * 109.46954 * 59.99479 * 3 2 1 31 30 H 1.09006 * 109.47109 * 184.99773 * 4 3 2 32 31 H 1.09006 * 109.47593 * 304.99625 * 4 3 2 33 32 H 1.09002 * 109.47132 * 210.00365 * 6 5 4 34 33 H 1.09010 * 109.46443 * 329.99985 * 6 5 4 35 34 H 1.09002 * 109.47547 * 300.00363 * 7 6 5 36 35 H 1.08997 * 109.47052 * 60.00369 * 7 6 5 37 36 H 0.96993 * 119.99891 * 354.69687 * 13 11 5 38 37 H 1.07995 * 120.03598 * 359.95206 * 15 14 13 39 38 H 1.08000 * 119.96881 * 179.97438 * 16 15 14 40 39 H 1.08002 * 119.96759 * 180.02562 * 24 17 16 41 40 H 1.08005 * 120.03522 * 180.02562 * 25 24 17 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 8 1.4290 0.0000 0.0000 3 6 2.0103 1.3054 0.0000 4 6 3.5355 1.1845 0.0006 5 7 3.9767 0.5639 -1.2508 6 6 4.2884 1.3996 -2.4130 7 6 5.7684 1.7859 -2.3812 8 6 6.0889 2.6461 -3.5764 9 8 5.2145 2.9249 -4.3788 10 8 7.2227 3.0634 -3.7407 11 6 4.0959 -0.7761 -1.3331 12 8 3.8376 -1.4697 -0.3684 13 7 4.5024 -1.3471 -2.4843 14 6 4.7330 -2.7264 -2.5379 15 6 4.4780 -3.4294 -3.7080 16 6 4.7072 -4.7905 -3.7579 17 6 5.1894 -5.4533 -2.6442 18 9 5.7528 -8.8234 -2.7794 19 9 6.9056 -7.0278 -1.9780 20 9 4.0724 -7.4460 -3.4501 21 9 4.7718 -7.4134 -1.2834 22 9 6.2063 -7.0605 -4.1446 23 6 5.4443 -4.7560 -1.4776 24 6 5.2218 -3.3940 -1.4227 25 1 -0.3632 0.5138 -0.8900 26 1 -0.3633 -1.0277 0.0005 27 1 -0.3633 0.5138 0.8899 28 1 1.6886 1.8462 -0.8900 29 1 1.6886 1.8464 0.8900 30 1 3.9785 2.1765 0.0902 31 1 3.8508 0.5684 0.8428 32 1 4.0773 0.8444 -3.3269 33 1 3.6768 2.3016 -2.3863 34 1 5.9796 2.3411 -1.4672 35 1 6.3799 0.8840 -2.4078 36 1 4.6350 -0.8020 -3.2756 37 1 4.1007 -2.9125 -4.5779 38 1 4.5087 -5.3380 -4.6675 39 1 5.8213 -5.2764 -0.6095 40 1 5.4214 -2.8499 -0.5114 RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300013477299.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 12:31:54 Heat of formation + Delta-G solvation = 209.028171 kcal Electronic energy + Delta-G solvation = -35257.998646 eV Core-core repulsion = 29276.738209 eV Total energy + Delta-G solvation = -5981.260437 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 359.121 amu Computer time = 30.98 seconds Orbital eigenvalues (eV) -42.97655 -42.84926 -42.74772 -42.67342 -42.37684 -41.36380 -39.72218 -37.91307 -37.45198 -35.78488 -35.25835 -32.51405 -32.19051 -31.26034 -30.14636 -28.70435 -26.41210 -24.13352 -23.76456 -23.64529 -22.25859 -20.11979 -18.85652 -17.97000 -17.70161 -16.71359 -16.49047 -16.06183 -15.81625 -15.76490 -15.27905 -14.91880 -14.70111 -14.62736 -14.37425 -14.23337 -14.09910 -13.75781 -13.64142 -13.37035 -13.17978 -13.12585 -13.07497 -12.95123 -12.75133 -12.73738 -12.60076 -12.55779 -12.46199 -12.37536 -12.23533 -12.19416 -12.17200 -11.76623 -11.51717 -11.21271 -11.08217 -10.97731 -10.64534 -10.50869 -10.27784 -10.04460 -10.02102 -9.75244 -9.05844 -8.66542 -7.90566 -7.78395 -7.32145 -3.90662 -3.41649 -2.29991 0.04211 0.24662 2.19524 2.49546 3.06448 3.44734 3.51782 3.73119 3.76905 4.09421 4.11298 4.69717 4.80883 4.92868 4.99336 5.05451 5.10835 5.13181 5.16393 5.23150 5.25556 5.32392 5.40208 5.43070 5.53000 5.54347 5.67088 5.77754 5.94506 6.08933 6.14720 6.47770 6.53712 6.64748 6.76695 7.07624 7.58004 8.27510 10.30110 10.64881 Molecular weight = 359.12amu Principal moments of inertia in cm(-1) A = 0.010628 B = 0.002956 C = 0.002506 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2633.915344 B = 9468.426419 C =11168.448913 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.032 3.968 2 O -0.371 6.371 3 C 0.041 3.959 4 C 0.133 3.867 5 N -0.612 5.612 6 C 0.126 3.874 7 C -0.202 4.202 8 C 0.493 3.507 9 O -0.697 6.697 10 O -0.696 6.696 11 C 0.710 3.290 12 O -0.560 6.560 13 N -0.682 5.682 14 C 0.211 3.789 15 C -0.105 4.105 16 C -0.083 4.083 17 C 0.344 3.656 18 F -0.148 7.148 19 F -0.165 7.165 20 F -0.174 7.174 21 F -0.166 7.166 22 F -0.170 7.170 23 C -0.084 4.084 24 C -0.076 4.076 25 H 0.037 0.963 26 H 0.082 0.918 27 H 0.037 0.963 28 H 0.052 0.948 29 H 0.058 0.942 30 H 0.098 0.902 31 H 0.094 0.906 32 H 0.074 0.926 33 H 0.088 0.912 34 H 0.065 0.935 35 H 0.060 0.940 36 H 0.422 0.578 37 H 0.179 0.821 38 H 0.184 0.816 39 H 0.183 0.817 40 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.627 -8.177 7.239 14.558 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 -0.065 4.065 2 O -0.290 6.290 3 C -0.038 4.038 4 C 0.009 3.991 5 N -0.346 5.346 6 C 0.004 3.996 7 C -0.243 4.243 8 C 0.328 3.672 9 O -0.614 6.614 10 O -0.611 6.611 11 C 0.413 3.587 12 O -0.436 6.436 13 N -0.330 5.330 14 C 0.111 3.889 15 C -0.126 4.126 16 C -0.101 4.101 17 C 0.337 3.663 18 F -0.148 7.148 19 F -0.163 7.163 20 F -0.173 7.173 21 F -0.164 7.164 22 F -0.169 7.169 23 C -0.102 4.102 24 C -0.097 4.097 25 H 0.056 0.944 26 H 0.101 0.899 27 H 0.056 0.944 28 H 0.071 0.929 29 H 0.076 0.924 30 H 0.116 0.884 31 H 0.112 0.888 32 H 0.092 0.908 33 H 0.106 0.894 34 H 0.084 0.916 35 H 0.079 0.921 36 H 0.263 0.737 37 H 0.196 0.804 38 H 0.201 0.799 39 H 0.200 0.800 40 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges -9.641 -8.378 7.658 14.892 hybrid contribution -0.043 -0.997 -0.227 1.023 sum -9.683 -9.375 7.431 15.390 Atomic orbital electron populations 1.22703 0.81835 1.02456 0.99515 1.88083 1.18795 1.26825 1.95262 1.23039 0.94612 0.85584 1.00520 1.21464 0.91930 0.99310 0.86373 1.47375 1.68768 1.03744 1.14747 1.21540 0.97687 0.95018 0.85337 1.23094 0.94254 1.02333 1.04638 1.18134 0.85903 0.79791 0.83411 1.90641 1.53292 1.67519 1.49954 1.90671 1.27574 1.62287 1.80611 1.15710 0.77886 0.82812 0.82335 1.90940 1.55647 1.61203 1.35825 1.43048 1.69637 1.05194 1.15139 1.17899 0.92423 0.84448 0.94088 1.21004 1.03350 0.88074 1.00192 1.21462 0.97718 0.91541 0.99363 1.26771 1.10439 0.32416 0.96655 2.00000 1.25006 1.97805 1.91959 1.99920 1.29481 1.87457 1.99479 1.99918 1.20404 1.97645 1.99283 1.99920 1.44938 1.97777 1.73788 1.99920 1.54573 1.87356 1.75019 1.21663 0.99754 0.91021 0.97743 1.21436 0.98706 0.88194 1.01316 0.94437 0.89942 0.94426 0.92939 0.92438 0.88370 0.88797 0.90783 0.89371 0.91593 0.92144 0.73673 0.80381 0.79855 0.80002 0.79520 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 546. 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 0.03 0.30 11.01 101.05 1.11 1.41 16 2 O -0.37 -4.66 9.49 -42.94 -0.41 -5.07 16 3 C 0.04 0.42 6.28 37.15 0.23 0.66 16 4 C 0.13 1.49 5.86 -4.05 -0.02 1.47 16 5 N -0.61 -8.06 2.46 -179.42 -0.44 -8.50 16 6 C 0.13 1.98 4.51 -4.04 -0.02 1.96 16 7 C -0.20 -4.04 6.10 -27.88 -0.17 -4.21 16 8 C 0.49 14.03 8.05 36.01 0.29 14.32 16 9 O -0.70 -21.30 16.88 -20.22 -0.34 -21.64 16 10 O -0.70 -22.95 18.00 -20.23 -0.36 -23.31 16 11 C 0.71 9.33 7.65 -86.92 -0.66 8.66 16 12 O -0.56 -8.21 12.81 -2.43 -0.03 -8.24 16 13 N -0.68 -7.27 5.22 -14.22 -0.07 -7.34 16 14 C 0.21 1.88 6.28 -83.69 -0.53 1.36 16 15 C -0.11 -0.69 9.96 -39.40 -0.39 -1.08 16 16 C -0.08 -0.64 8.61 -39.61 -0.34 -0.98 16 17 C 0.34 3.64 4.82 -39.55 -0.19 3.45 16 18 F -0.15 -2.92 16.66 2.25 0.04 -2.89 16 19 F -0.16 -2.71 15.31 2.25 0.03 -2.68 16 20 F -0.17 -2.83 15.30 2.25 0.03 -2.80 16 21 F -0.17 -2.74 15.31 2.25 0.03 -2.70 16 22 F -0.17 -2.77 15.30 2.25 0.03 -2.74 16 23 C -0.08 -0.75 8.61 -39.61 -0.34 -1.09 16 24 C -0.08 -0.68 8.66 -39.39 -0.34 -1.02 16 25 H 0.04 0.32 8.14 -51.93 -0.42 -0.10 16 26 H 0.08 0.72 8.14 -51.93 -0.42 0.29 16 27 H 0.04 0.29 8.14 -51.93 -0.42 -0.13 16 28 H 0.05 0.55 8.14 -51.93 -0.42 0.13 16 29 H 0.06 0.48 8.14 -51.93 -0.42 0.06 16 30 H 0.10 0.96 8.07 -51.93 -0.42 0.54 16 31 H 0.09 1.09 7.42 -51.93 -0.39 0.71 16 32 H 0.07 1.13 6.25 -51.93 -0.32 0.80 16 33 H 0.09 1.43 8.03 -51.92 -0.42 1.01 16 34 H 0.07 1.26 8.14 -51.93 -0.42 0.84 16 35 H 0.06 1.14 8.14 -51.93 -0.42 0.71 16 36 H 0.42 4.34 6.51 -40.82 -0.27 4.07 16 37 H 0.18 0.68 8.06 -52.49 -0.42 0.25 16 38 H 0.18 1.21 7.39 -52.49 -0.39 0.82 16 39 H 0.18 1.46 7.39 -52.49 -0.39 1.07 16 40 H 0.19 1.75 6.40 -52.48 -0.34 1.42 16 LS Contribution 361.65 15.07 5.45 5.45 Total: -1.00 -41.35 361.65 -3.71 -45.06 By element: Atomic # 1 Polarization: 18.81 SS G_CDS: -6.31 Total: 12.50 kcal Atomic # 6 Polarization: 26.27 SS G_CDS: -1.37 Total: 24.90 kcal Atomic # 7 Polarization: -15.33 SS G_CDS: -0.51 Total: -15.84 kcal Atomic # 8 Polarization: -57.12 SS G_CDS: -1.14 Total: -58.26 kcal Atomic # 9 Polarization: -13.98 SS G_CDS: 0.18 Total: -13.80 kcal Total LS contribution 5.45 Total: 5.45 kcal Total: -41.35 -3.71 -45.06 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. REAL300013477299.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 254.088 kcal (2) G-P(sol) polarization free energy of solvation -41.347 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 212.740 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.712 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.059 kcal (6) G-S(sol) free energy of system = (1) + (5) 209.028 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 30.98 seconds