Wall clock time and date at job start Fri Jan 17 2020 00:45:04 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 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 C 1.35254 * 125.46975 * 90.28209 * 4 3 2 6 6 C 1.40197 * 107.21923 * 179.97438 * 5 4 3 7 7 C 1.38120 * 106.52168 * 0.02562 * 6 5 4 8 8 C 1.41339 * 126.11732 * 180.02562 * 7 6 5 9 9 C 1.36039 * 120.00156 * 179.97438 * 8 7 6 10 10 C 1.40807 * 120.00233 * 179.97438 * 9 8 7 11 11 O 1.33259 * 119.99820 * 0.02562 * 10 9 8 12 12 O 1.33258 * 120.00049 * 179.97438 * 10 9 8 13 13 O 1.33964 * 125.47302 * 269.97695 * 4 3 2 14 14 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 15 15 C 1.50695 * 109.46944 * 66.04457 * 14 2 1 16 16 C 1.38211 * 120.00463 * 270.27282 * 15 14 2 17 17 C 1.38253 * 120.00479 * 180.02562 * 16 15 14 18 18 C 1.38222 * 119.99520 * 359.97295 * 17 16 15 19 19 C 1.38250 * 120.00414 * 359.97438 * 18 17 16 20 Xx 1.80997 * 120.00205 * 179.97438 * 19 18 17 21 20 F 7.25783 * 112.90567 * 192.94748 * 2 1 3 22 21 F 1.61001 * 89.99860 * 314.99951 * 20 19 18 23 22 F 1.61002 * 90.00359 * 135.00229 * 20 19 18 24 23 F 1.60994 * 90.00195 * 44.99978 * 20 19 18 25 24 F 1.61004 * 89.99985 * 225.00284 * 20 19 18 26 25 C 1.38213 * 119.99638 * 359.81510 * 19 18 17 27 26 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 28 27 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 29 28 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 30 29 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 31 30 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 32 31 H 1.07997 * 126.38668 * 359.95912 * 5 4 3 33 32 H 1.08004 * 126.73506 * 179.97438 * 6 5 4 34 33 H 1.08001 * 119.99791 * 359.97438 * 8 7 6 35 34 H 1.08000 * 119.99799 * 359.97438 * 9 8 7 36 35 H 1.09002 * 109.46783 * 186.04686 * 14 2 1 37 36 H 1.09005 * 109.46676 * 306.04728 * 14 2 1 38 37 H 1.08005 * 119.99440 * 359.97438 * 16 15 14 39 38 H 1.07997 * 120.00444 * 179.97438 * 17 16 15 40 39 H 1.08001 * 119.99552 * 179.97438 * 18 17 16 41 40 H 1.08010 * 119.99989 * 179.97438 * 26 19 18 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 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 0.5129 2.7643 -1.5257 6 6 0.5700 3.2162 -2.8516 7 6 1.7545 2.7396 -3.3784 8 6 2.2273 2.9533 -4.6931 9 6 3.4183 2.4233 -5.0822 10 6 3.8890 2.6357 -6.3922 11 8 3.1681 3.3564 -7.2505 12 8 5.0559 2.1170 -6.7732 13 8 2.3830 2.0388 -2.4110 14 6 1.9955 -0.7660 1.1376 15 6 1.6370 -2.2204 0.9729 16 6 0.4487 -2.7021 1.4889 17 6 0.1200 -4.0365 1.3382 18 6 0.9795 -4.8888 0.6709 19 6 2.1676 -4.4068 0.1537 20 9 4.2939 -6.5156 -1.4979 21 9 3.0969 -6.6258 0.4369 22 9 3.4900 -4.4203 -1.8760 23 9 2.0482 -6.1476 -1.5266 24 9 4.5387 -4.8986 0.0876 25 6 2.4941 -3.0719 0.3006 26 1 -0.3634 0.5138 -0.8899 27 1 -0.3633 -1.0277 -0.0005 28 1 -0.3633 0.5138 0.8900 29 1 1.5611 1.9274 0.8310 30 1 3.0797 1.3444 0.1083 31 1 -0.2806 2.9532 -0.8179 32 1 -0.1678 3.8181 -3.3613 33 1 1.6431 3.5373 -5.3887 34 1 4.0027 1.8396 -4.3864 35 1 3.0798 -0.6611 1.1756 36 1 1.5611 -0.3872 2.0628 37 1 -0.2226 -2.0361 2.0107 38 1 -0.8083 -4.4129 1.7419 39 1 0.7230 -5.9313 0.5535 40 1 3.4225 -2.6954 -0.1031 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 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 REAL300018534621.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:45:04 Heat of formation + Delta-G solvation = 319.588612 kcal Electronic energy + Delta-G solvation = -34198.433969 eV Core-core repulsion = 28376.935094 eV Total energy + Delta-G solvation = -5821.498875 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 364.111 amu Computer time = 24.01 seconds Orbital eigenvalues (eV) -43.44045 -43.39856 -42.77893 -42.67225 -42.37194 -42.35368 -40.88321 -38.00152 -35.42495 -33.46630 -32.94827 -32.30248 -31.95445 -30.59092 -29.57970 -28.12680 -26.64600 -24.12293 -23.40579 -22.17269 -21.64982 -21.47997 -19.90755 -17.83458 -17.48853 -16.87920 -16.70499 -16.61447 -15.78014 -15.64652 -15.25973 -15.06631 -14.40339 -14.32941 -14.20646 -14.12929 -13.94894 -13.83731 -13.68762 -13.33384 -13.23612 -13.16336 -13.11078 -12.93004 -12.91665 -12.72453 -12.61983 -12.56123 -12.37703 -12.23499 -12.22362 -12.07907 -11.99563 -11.93840 -11.81165 -11.67870 -11.35317 -11.01644 -11.01461 -10.27236 -10.20471 -9.95777 -9.92232 -9.48269 -8.97700 -7.64064 -7.40916 -7.30041 -7.22802 -4.09963 -3.74043 -2.42627 -0.20656 -0.06928 1.11909 2.17522 2.38797 3.00687 3.25037 3.29355 3.41995 3.53210 3.77385 3.88691 3.91472 4.21209 4.47128 4.61284 4.66514 4.73374 4.80570 4.93229 4.97678 4.99524 5.04826 5.08547 5.11896 5.21487 5.26874 5.31229 5.37782 5.54260 5.85465 5.93007 6.03624 6.18372 6.31543 6.34315 6.59863 6.64731 6.92855 7.24382 7.45867 9.59520 10.19659 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.008694 B = 0.002749 C = 0.002226 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3220.011498 B =10182.580792 C =12577.575200 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.011 3.989 2 N -0.537 5.537 3 C 0.139 3.861 4 C -0.026 4.026 5 C -0.193 4.193 6 C -0.210 4.210 7 C 0.054 3.946 8 C -0.092 4.092 9 C -0.103 4.103 10 C 0.441 3.559 11 O -0.701 6.701 12 O -0.702 6.702 13 O -0.157 6.157 14 C 0.091 3.909 15 C -0.026 4.026 16 C -0.098 4.098 17 C -0.068 4.068 18 C -0.109 4.109 19 C 0.368 3.632 20 F -0.009 7.009 21 F -0.257 7.257 22 F -0.191 7.191 23 F -0.126 7.126 24 F -0.189 7.189 25 C -0.091 4.091 26 H 0.083 0.917 27 H 0.070 0.930 28 H 0.033 0.967 29 H 0.071 0.929 30 H 0.096 0.904 31 H 0.143 0.857 32 H 0.151 0.849 33 H 0.158 0.842 34 H 0.114 0.886 35 H 0.102 0.898 36 H 0.069 0.931 37 H 0.160 0.840 38 H 0.175 0.825 39 H 0.176 0.824 40 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.424 -11.258 32.416 38.043 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 -0.137 4.137 2 N -0.261 5.261 3 C 0.013 3.987 4 C -0.077 4.077 5 C -0.213 4.213 6 C -0.229 4.229 7 C 0.004 3.996 8 C -0.110 4.110 9 C -0.123 4.123 10 C 0.287 3.713 11 O -0.623 6.623 12 O -0.623 6.623 13 O -0.052 6.052 14 C -0.036 4.036 15 C -0.027 4.027 16 C -0.116 4.116 17 C -0.086 4.086 18 C -0.127 4.127 19 C 0.361 3.639 20 F -0.009 7.009 21 F -0.254 7.254 22 F -0.188 7.188 23 F -0.126 7.126 24 F -0.187 7.187 25 C -0.110 4.110 26 H 0.101 0.899 27 H 0.089 0.911 28 H 0.051 0.949 29 H 0.089 0.911 30 H 0.115 0.885 31 H 0.161 0.839 32 H 0.168 0.832 33 H 0.175 0.825 34 H 0.132 0.868 35 H 0.120 0.880 36 H 0.086 0.914 37 H 0.178 0.822 38 H 0.192 0.808 39 H 0.193 0.807 40 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges -15.818 -11.546 31.577 37.157 hybrid contribution 0.379 -0.530 0.112 0.661 sum -15.439 -12.076 31.689 37.262 Atomic orbital electron populations 1.22652 0.86407 1.02535 1.02101 1.61891 1.09025 1.13525 1.41666 1.20388 1.01713 0.86535 0.90072 1.21928 0.93112 1.04132 0.88530 1.21325 0.98990 1.03452 0.97531 1.22108 0.98848 1.06682 0.95232 1.20281 0.92882 0.96856 0.89582 1.20805 0.98257 1.02256 0.89724 1.23093 0.94851 0.95786 0.98572 1.21579 0.84956 0.78594 0.86156 1.93212 1.62848 1.48908 1.57352 1.93237 1.24140 1.60244 1.84722 1.84075 1.44047 1.57997 1.19078 1.21169 1.02515 0.86855 0.93033 1.19859 0.92383 0.95133 0.95339 1.21719 0.95913 0.96034 0.97910 1.21353 0.98684 0.91681 0.96844 1.21851 0.88917 1.05232 0.96728 1.26596 0.72875 0.72286 0.92172 1.99967 1.98870 1.53263 1.48754 1.99924 1.92457 1.90513 1.42469 1.99931 1.68693 1.56035 1.94176 1.99955 1.97436 1.57738 1.57427 1.99916 1.96093 1.60988 1.61695 1.21685 1.04097 0.87161 0.98008 0.89868 0.91088 0.94895 0.91137 0.88545 0.83905 0.83161 0.82465 0.86845 0.87989 0.91352 0.82202 0.80817 0.80669 0.80260 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 383. 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 0.01 0.06 8.91 60.07 0.54 0.59 16 2 N -0.54 -3.62 4.74 -245.82 -1.17 -4.79 16 3 C 0.14 1.07 5.49 -4.98 -0.03 1.04 16 4 C -0.03 -0.32 6.20 -35.37 -0.22 -0.54 16 5 C -0.19 -2.27 9.35 -39.91 -0.37 -2.64 16 6 C -0.21 -3.08 10.90 -38.89 -0.42 -3.51 16 7 C 0.05 1.00 6.83 -38.45 -0.26 0.74 16 8 C -0.09 -2.06 9.41 -39.19 -0.37 -2.43 16 9 C -0.10 -2.76 9.53 -39.40 -0.38 -3.14 16 10 C 0.44 15.11 8.40 31.70 0.27 15.37 16 11 O -0.70 -25.74 17.72 -36.10 -0.64 -26.38 16 12 O -0.70 -26.83 18.72 -36.09 -0.68 -27.51 16 13 O -0.16 -2.71 10.18 4.74 0.05 -2.66 16 14 C 0.09 0.32 5.12 -4.98 -0.03 0.29 16 15 C -0.03 -0.10 4.90 -104.63 -0.51 -0.61 16 16 C -0.10 -0.10 7.89 -39.59 -0.31 -0.42 16 17 C -0.07 -0.06 10.05 -39.58 -0.40 -0.46 16 18 C -0.11 -0.51 8.62 -39.58 -0.34 -0.86 16 19 C 0.37 3.17 4.82 -39.59 -0.19 2.98 16 20 F -0.01 -0.15 16.66 2.25 0.04 -0.11 16 21 F -0.26 -3.83 15.32 2.25 0.03 -3.80 16 22 F -0.19 -3.23 15.30 2.25 0.03 -3.19 16 23 F -0.13 -1.84 15.31 2.25 0.03 -1.80 16 24 F -0.19 -2.95 15.32 2.25 0.03 -2.91 16 25 C -0.09 -0.64 8.28 -39.58 -0.33 -0.96 16 26 H 0.08 0.64 6.32 -51.93 -0.33 0.31 16 27 H 0.07 0.28 5.87 -51.93 -0.30 -0.02 16 28 H 0.03 0.10 8.14 -51.93 -0.42 -0.32 16 29 H 0.07 0.35 8.12 -51.92 -0.42 -0.07 16 30 H 0.10 0.70 7.93 -51.93 -0.41 0.29 16 31 H 0.14 1.20 8.06 -52.49 -0.42 0.77 16 32 H 0.15 1.92 8.06 -52.48 -0.42 1.50 16 33 H 0.16 3.56 7.40 -52.49 -0.39 3.17 16 34 H 0.11 2.83 7.72 -52.49 -0.41 2.42 16 35 H 0.10 0.32 7.88 -51.93 -0.41 -0.08 16 36 H 0.07 0.06 8.07 -51.93 -0.42 -0.36 16 37 H 0.16 -0.28 7.96 -52.48 -0.42 -0.70 16 38 H 0.17 -0.44 8.06 -52.49 -0.42 -0.86 16 39 H 0.18 0.73 7.40 -52.49 -0.39 0.35 16 40 H 0.18 1.45 7.40 -52.48 -0.39 1.06 16 LS Contribution 368.36 15.07 5.55 5.55 Total: -1.00 -48.64 368.36 -6.04 -54.68 By element: Atomic # 1 Polarization: 13.43 SS G_CDS: -5.97 Total: 7.46 kcal Atomic # 6 Polarization: 8.82 SS G_CDS: -3.36 Total: 5.46 kcal Atomic # 7 Polarization: -3.62 SS G_CDS: -1.17 Total: -4.79 kcal Atomic # 8 Polarization: -55.28 SS G_CDS: -1.27 Total: -56.54 kcal Atomic # 9 Polarization: -12.00 SS G_CDS: 0.18 Total: -11.82 kcal Total LS contribution 5.55 Total: 5.55 kcal Total: -48.64 -6.04 -54.68 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. REAL300018534621.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 374.269 kcal (2) G-P(sol) polarization free energy of solvation -48.642 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 325.627 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.038 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.680 kcal (6) G-S(sol) free energy of system = (1) + (5) 319.589 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.01 seconds