Wall clock time and date at job start Tue Jan 14 2020 14:07:24 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 1.21929 * 1 3 3 O 1.21922 * 119.99528 * 2 1 4 4 C 1.50697 * 119.99713 * 179.72258 * 2 1 3 5 5 C 1.52996 * 115.55355 * 295.67022 * 4 2 1 6 6 N 1.46495 * 109.47029 * 34.41817 * 5 4 2 7 7 C 1.34783 * 119.99674 * 179.97438 * 6 5 4 8 8 O 1.21585 * 120.00416 * 0.02562 * 7 6 5 9 9 N 1.34782 * 119.99516 * 180.02562 * 7 6 5 10 10 C 1.39943 * 119.99505 * 175.36554 * 9 7 6 11 11 C 1.38846 * 120.07240 * 35.34663 * 10 9 7 12 12 C 1.38135 * 119.92891 * 179.97438 * 11 10 9 13 13 C 1.38257 * 120.07026 * 0.02562 * 12 11 10 14 14 C 1.38302 * 120.14346 * 359.97438 * 13 12 11 15 Xx 1.80993 * 119.96812 * 179.97438 * 14 13 12 16 15 F 8.83839 * 117.67028 * 175.87644 * 6 1 2 17 16 F 1.61003 * 90.00172 * 315.00193 * 15 14 13 18 17 F 1.60994 * 90.00288 * 134.99925 * 15 14 13 19 18 F 1.60999 * 89.99924 * 45.00117 * 15 14 13 20 19 F 1.60999 * 90.00076 * 225.00117 * 15 14 13 21 20 C 1.38100 * 120.06435 * 359.70420 * 14 13 12 22 21 C 1.53001 * 117.49826 * 81.38258 * 4 2 1 23 22 C 1.53002 * 117.49336 * 150.00300 * 4 2 1 24 23 H 1.08997 * 109.47125 * 154.42102 * 5 4 2 25 24 H 1.09002 * 109.46804 * 274.42046 * 5 4 2 26 25 H 0.96998 * 120.00130 * 359.97438 * 6 5 4 27 26 H 0.96995 * 120.00179 * 355.36618 * 9 7 6 28 27 H 1.07998 * 120.03296 * 359.95036 * 11 10 9 29 28 H 1.08005 * 119.96415 * 179.97438 * 12 11 10 30 29 H 1.08003 * 119.93007 * 179.97438 * 13 12 11 31 30 H 1.07999 * 120.03081 * 179.97438 * 21 14 13 32 31 H 1.09002 * 117.49919 * 214.97516 * 22 4 2 33 32 H 1.08999 * 117.49508 * 359.97438 * 22 4 2 34 33 H 1.09002 * 117.50093 * 359.97438 * 23 4 2 35 34 H 1.09000 * 117.49915 * 145.02690 * 23 4 2 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 1.0559 0.0000 4 6 1.9727 -1.3051 0.0063 5 6 1.7848 -2.1696 1.2546 6 7 0.4172 -2.0129 1.7557 7 6 0.0211 -2.6850 2.8548 8 8 0.7991 -3.4208 3.4308 9 7 -1.2373 -2.5413 3.3155 10 6 -1.6784 -3.3112 4.3977 11 6 -0.8023 -3.6330 5.4256 12 6 -1.2409 -4.3927 6.4926 13 6 -2.5507 -4.8331 6.5374 14 6 -3.4259 -4.5144 5.5151 15 9 -6.6633 -5.6070 5.6373 16 9 -4.6287 -6.5558 6.0195 17 9 -5.6502 -3.6324 5.1369 18 9 -5.2297 -4.6585 7.1255 19 9 -5.0490 -5.5296 4.0308 20 6 -2.9953 -3.7496 4.4489 21 6 2.1498 -2.0251 -1.3320 22 6 3.3438 -1.3324 -0.6721 23 1 1.9620 -3.2151 1.0025 24 1 2.4915 -1.8563 2.0231 25 1 -0.2033 -1.4256 1.2964 26 1 -1.8372 -1.9042 2.8971 27 1 0.2212 -3.2899 5.3908 28 1 -0.5598 -4.6436 7.2924 29 1 -2.8912 -5.4274 7.3725 30 1 -3.6791 -3.5014 3.6506 31 1 2.1323 -3.1149 -1.3235 32 1 1.7209 -1.5549 -2.2170 33 1 3.7007 -0.4066 -1.1233 34 1 4.1118 -1.9667 -0.2294 RHF calculation, no. of doubly occupied orbitals= 62 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 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 REAL300013493733.mol2 35 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 14:07:24 Heat of formation + Delta-G solvation = 272.776584 kcal Electronic energy + Delta-G solvation = -29748.594298 eV Core-core repulsion = 24271.629489 eV Total energy + Delta-G solvation = -5476.964808 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 327.091 amu Computer time = 35.18 seconds Orbital eigenvalues (eV) -43.03361 -42.87420 -42.83459 -42.72412 -42.40547 -41.24307 -39.51048 -38.33575 -35.62670 -35.17918 -34.08177 -32.49641 -31.83058 -30.41018 -26.76354 -23.55647 -23.35886 -22.05454 -21.82952 -20.80123 -18.70963 -18.21626 -17.34850 -16.91035 -16.27289 -15.57519 -15.34581 -14.99106 -14.72587 -14.31956 -14.25626 -14.00766 -13.73470 -13.55849 -13.41582 -13.33798 -13.15841 -12.95720 -12.94066 -12.80422 -12.76659 -12.73908 -12.58970 -12.56062 -12.46551 -12.39950 -12.25066 -11.88519 -11.17084 -11.07280 -10.95936 -10.63253 -10.42934 -10.05063 -10.02358 -9.89501 -9.47764 -9.13058 -8.61788 -8.01790 -7.91104 -7.43214 -3.95295 -3.45118 -2.41672 0.05921 0.15140 2.24014 2.51176 3.08571 3.51983 3.81254 3.93082 4.08939 4.28237 4.32912 4.53081 4.77243 4.99823 5.08791 5.27211 5.31169 5.37751 5.57029 5.58559 5.66028 5.85290 5.93893 6.05998 6.11668 6.30730 6.42942 6.61572 6.68364 6.76664 6.81661 7.99976 8.44888 10.15652 10.56440 Molecular weight = 327.09amu Principal moments of inertia in cm(-1) A = 0.022387 B = 0.002824 C = 0.002707 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1250.404259 B = 9911.373424 C =10341.237211 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.691 6.691 2 C 0.529 3.471 3 O -0.676 6.676 4 C -0.206 4.206 5 C 0.191 3.809 6 N -0.710 5.710 7 C 0.701 3.299 8 O -0.586 6.586 9 N -0.679 5.679 10 C 0.244 3.756 11 C -0.105 4.105 12 C -0.041 4.041 13 C -0.132 4.132 14 C 0.389 3.611 15 F -0.146 7.146 16 F -0.164 7.164 17 F -0.170 7.170 18 F -0.172 7.172 19 F -0.159 7.159 20 C -0.159 4.159 21 C -0.164 4.164 22 C -0.153 4.153 23 H 0.062 0.938 24 H 0.067 0.933 25 H 0.423 0.577 26 H 0.422 0.578 27 H 0.183 0.817 28 H 0.183 0.817 29 H 0.177 0.823 30 H 0.182 0.818 31 H 0.087 0.913 32 H 0.089 0.911 33 H 0.099 0.901 34 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.635 -10.472 11.976 15.922 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 -0.607 6.607 2 C 0.364 3.636 3 O -0.590 6.590 4 C -0.208 4.208 5 C 0.066 3.934 6 N -0.374 5.374 7 C 0.401 3.599 8 O -0.465 6.465 9 N -0.326 5.326 10 C 0.144 3.856 11 C -0.125 4.125 12 C -0.059 4.059 13 C -0.151 4.151 14 C 0.382 3.618 15 F -0.146 7.146 16 F -0.163 7.163 17 F -0.168 7.168 18 F -0.170 7.170 19 F -0.157 7.157 20 C -0.180 4.180 21 C -0.201 4.201 22 C -0.191 4.191 23 H 0.081 0.919 24 H 0.085 0.915 25 H 0.271 0.729 26 H 0.260 0.740 27 H 0.200 0.800 28 H 0.200 0.800 29 H 0.194 0.806 30 H 0.199 0.801 31 H 0.105 0.895 32 H 0.107 0.893 33 H 0.117 0.883 34 H 0.105 0.895 Dipole moment (debyes) X Y Z Total from point charges -0.014 -10.612 12.266 16.219 hybrid contribution -1.900 -0.216 -0.572 1.996 sum -1.915 -10.828 11.694 16.051 Atomic orbital electron populations 1.90462 1.17667 1.89475 1.63123 1.17319 0.85644 0.84666 0.75973 1.90664 1.73918 1.33497 1.60893 1.23363 1.01884 1.02926 0.92674 1.20548 0.81097 0.97770 0.93938 1.45887 1.16513 1.47895 1.27094 1.15895 0.80819 0.81368 0.81781 1.90872 1.52305 1.42882 1.60414 1.42811 1.14935 1.41562 1.33322 1.16933 0.87695 0.92681 0.88249 1.22115 1.02797 0.97469 0.90147 1.21292 0.89413 0.95837 0.99399 1.21764 0.89542 1.04371 0.99444 1.26304 0.39214 0.98989 0.97289 1.99999 1.90146 1.86849 1.37614 1.99921 1.80705 1.72607 1.63042 1.99921 1.96683 1.59922 1.60302 1.99917 1.89165 1.99000 1.28907 1.99922 1.98571 1.94150 1.23066 1.21298 0.95778 1.00673 1.00241 1.22856 1.02830 0.98080 0.96383 1.22754 0.90461 1.02274 1.03576 0.91941 0.91484 0.72920 0.73995 0.79982 0.80040 0.80625 0.80054 0.89491 0.89258 0.88256 0.89541 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 861. 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 -20.48 15.45 -20.23 -0.31 -20.79 16 2 C 0.53 15.07 6.98 36.00 0.25 15.32 16 3 O -0.68 -21.84 17.57 -20.23 -0.36 -22.19 16 4 C -0.21 -4.46 2.44 -155.66 -0.38 -4.84 16 5 C 0.19 3.53 5.81 -4.05 -0.02 3.51 16 6 N -0.71 -12.74 5.35 -65.23 -0.35 -13.09 16 7 C 0.70 10.59 8.41 -86.91 -0.73 9.86 16 8 O -0.59 -9.42 13.79 5.29 0.07 -9.35 16 9 N -0.68 -7.61 5.34 -14.22 -0.08 -7.69 16 10 C 0.24 2.27 6.29 -83.69 -0.53 1.74 16 11 C -0.11 -0.81 8.70 -39.39 -0.34 -1.15 16 12 C -0.04 -0.20 10.04 -39.61 -0.40 -0.59 16 13 C -0.13 -0.90 8.62 -39.55 -0.34 -1.25 16 14 C 0.39 4.01 4.82 -39.61 -0.19 3.82 16 15 F -0.15 -2.87 16.65 2.25 0.04 -2.83 16 16 F -0.16 -2.59 15.31 2.25 0.03 -2.56 16 17 F -0.17 -2.81 15.29 2.25 0.03 -2.78 16 18 F -0.17 -2.69 15.30 2.25 0.03 -2.65 16 19 F -0.16 -2.66 15.32 2.25 0.03 -2.62 16 20 C -0.16 -1.48 8.54 -39.39 -0.34 -1.81 16 21 C -0.16 -3.04 9.88 -26.73 -0.26 -3.31 16 22 C -0.15 -2.86 9.77 -26.73 -0.26 -3.13 16 23 H 0.06 1.04 7.90 -51.93 -0.41 0.63 16 24 H 0.07 1.22 8.14 -51.93 -0.42 0.80 16 25 H 0.42 8.44 5.51 -40.82 -0.23 8.21 16 26 H 0.42 4.09 8.84 -40.82 -0.36 3.73 16 27 H 0.18 1.58 6.24 -52.49 -0.33 1.26 16 28 H 0.18 0.18 8.06 -52.48 -0.42 -0.24 16 29 H 0.18 0.99 7.39 -52.48 -0.39 0.60 16 30 H 0.18 1.63 7.39 -52.49 -0.39 1.24 16 31 H 0.09 1.35 8.05 -51.93 -0.42 0.94 16 32 H 0.09 1.72 8.14 -51.93 -0.42 1.30 16 33 H 0.10 2.00 7.98 -51.93 -0.41 1.59 16 34 H 0.09 1.33 8.14 -51.93 -0.42 0.91 16 LS Contribution 317.46 15.07 4.78 4.78 Total: -1.00 -38.39 317.46 -4.23 -42.62 By element: Atomic # 1 Polarization: 25.59 SS G_CDS: -4.62 Total: 20.97 kcal Atomic # 6 Polarization: 21.72 SS G_CDS: -3.54 Total: 18.18 kcal Atomic # 7 Polarization: -20.35 SS G_CDS: -0.42 Total: -20.77 kcal Atomic # 8 Polarization: -51.74 SS G_CDS: -0.60 Total: -52.34 kcal Atomic # 9 Polarization: -13.62 SS G_CDS: 0.18 Total: -13.44 kcal Total LS contribution 4.78 Total: 4.78 kcal Total: -38.39 -4.23 -42.62 kcal The number of atoms in the molecule is 34 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. REAL300013493733.mol2 35 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 315.396 kcal (2) G-P(sol) polarization free energy of solvation -38.392 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 277.003 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.227 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.619 kcal (6) G-S(sol) free energy of system = (1) + (5) 272.777 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 35.19 seconds