Wall clock time and date at job start Tue Jan 14 2020 11:52:13 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 C 1.52998 * 1 3 3 C 1.53002 * 109.47667 * 2 1 4 4 N 1.46498 * 109.47100 * 295.00158 * 3 2 1 5 5 C 1.46499 * 120.00162 * 89.99417 * 4 3 2 6 6 C 1.34774 * 119.99946 * 269.99976 * 4 3 2 7 7 O 1.21592 * 119.99703 * 359.97438 * 6 4 3 8 8 N 1.34773 * 120.00279 * 179.97438 * 6 4 3 9 9 C 1.39946 * 119.99908 * 175.40165 * 8 6 4 10 10 C 1.38872 * 120.06902 * 215.35849 * 9 8 6 11 11 C 1.38106 * 119.92860 * 179.97438 * 10 9 8 12 12 C 1.38276 * 120.07373 * 0.02562 * 11 10 9 13 Xx 1.81001 * 119.93334 * 179.97438 * 12 11 10 14 13 F 9.67587 * 135.46294 * 75.29268 * 4 1 2 15 14 F 1.61002 * 90.00108 * 134.99578 * 13 12 11 16 15 F 1.61002 * 89.99892 * 314.99578 * 13 12 11 17 16 F 1.61003 * 90.00170 * 224.99739 * 13 12 11 18 17 F 1.61003 * 89.99830 * 44.99739 * 13 12 11 19 18 C 1.38285 * 120.13669 * 359.97319 * 12 11 10 20 19 C 1.38109 * 120.07044 * 359.78879 * 19 12 11 21 20 C 1.50705 * 109.46778 * 120.00001 * 2 1 3 22 21 O 1.21924 * 120.00181 * 59.99889 * 21 2 1 23 22 O 1.21921 * 120.00180 * 239.99639 * 21 2 1 24 23 H 1.08998 * 109.46873 * 300.00137 * 1 2 3 25 24 H 1.09002 * 109.47020 * 59.99762 * 1 2 3 26 25 H 1.08996 * 109.47389 * 180.02562 * 1 2 3 27 26 H 1.09002 * 109.47365 * 239.99858 * 2 1 3 28 27 H 1.09002 * 109.46780 * 54.99912 * 3 2 1 29 28 H 1.08999 * 109.47358 * 174.99564 * 3 2 1 30 29 H 1.09001 * 109.46835 * 90.00587 * 5 4 3 31 30 H 1.08998 * 109.47381 * 210.00080 * 5 4 3 32 31 H 1.08995 * 109.47113 * 330.00246 * 5 4 3 33 32 H 0.96995 * 120.00001 * 355.40706 * 8 6 4 34 33 H 1.08004 * 120.03282 * 359.95531 * 10 9 8 35 34 H 1.08005 * 119.96516 * 179.97438 * 11 10 9 36 35 H 1.08003 * 119.96146 * 180.02562 * 19 12 11 37 36 H 1.08004 * 120.03450 * 180.02562 * 20 19 12 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 6 1.5300 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 7 1.6526 2.0975 -1.2518 5 6 0.3747 2.8083 -1.3415 6 6 2.4716 2.0461 -2.3209 7 8 3.5324 1.4564 -2.2462 8 7 2.1149 2.6482 -3.4726 9 6 3.0055 2.6778 -4.5517 10 6 3.0509 3.7868 -5.3863 11 6 3.9312 3.8132 -6.4501 12 6 4.7667 2.7366 -6.6849 13 9 6.9444 2.8098 -9.3210 14 9 7.0885 2.2084 -7.1305 15 9 4.7486 3.3414 -9.0306 16 9 5.5018 1.2682 -8.4659 17 9 6.3353 4.2815 -7.6953 18 6 4.7240 1.6308 -5.8557 19 6 3.8493 1.6004 -4.7873 20 6 2.0322 -0.7104 1.2305 21 8 1.7377 -1.8777 1.4235 22 8 2.7332 -0.1180 2.0331 23 1 -0.3633 0.5139 0.8900 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3634 -1.0276 0.0005 26 1 1.8934 -0.5139 -0.8900 27 1 1.6055 1.9815 0.8418 28 1 3.1264 1.4437 0.0896 29 1 0.5173 3.8498 -1.0534 30 1 0.0044 2.7621 -2.3656 31 1 -0.3482 2.3418 -0.6724 32 1 1.2410 3.0611 -3.5536 33 1 2.3981 4.6277 -5.2038 34 1 3.9667 4.6752 -7.0998 35 1 5.3781 0.7917 -6.0414 36 1 3.8167 0.7366 -4.1398 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300013477271.mol2 37 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 11:52:13 Heat of formation + Delta-G solvation = 257.504211 kcal Electronic energy + Delta-G solvation = -30527.111591 eV Core-core repulsion = 25022.173044 eV Total energy + Delta-G solvation = -5504.938547 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 329.106 amu Computer time = 10.96 seconds Orbital eigenvalues (eV) -43.33405 -43.29305 -42.73645 -42.50307 -42.36760 -41.43559 -39.70861 -37.58979 -35.89610 -35.38692 -32.30447 -32.24867 -32.09379 -29.86281 -27.78117 -25.53120 -24.03015 -23.22589 -22.08581 -20.35366 -18.88155 -17.92828 -17.57044 -16.38060 -16.08870 -15.91853 -15.45218 -14.84602 -14.77240 -14.62428 -14.32256 -14.10737 -13.93109 -13.74272 -13.60545 -13.44275 -13.32345 -13.20771 -13.13563 -13.10171 -12.83583 -12.67929 -12.52254 -12.50898 -12.30246 -12.18476 -12.15796 -11.99301 -11.67683 -11.33623 -11.27773 -11.16151 -10.89682 -10.64407 -10.40564 -10.14644 -10.11194 -9.86477 -9.16778 -8.61250 -7.68677 -7.56483 -7.04615 -4.03083 -3.66867 -2.25083 -0.02114 0.17589 2.08178 2.42823 2.94967 3.43098 3.48751 3.72100 4.00466 4.03523 4.57778 4.72081 4.77794 5.00972 5.09007 5.14516 5.27581 5.32978 5.41952 5.49592 5.67019 5.77461 5.87445 5.95766 6.19410 6.29337 6.36176 6.40680 6.58585 6.89959 7.01740 7.05297 7.52539 8.18905 10.51155 10.88098 Molecular weight = 329.11amu Principal moments of inertia in cm(-1) A = 0.022870 B = 0.002768 C = 0.002617 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1224.004838 B =10114.001946 C =10697.435424 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.124 4.124 2 C -0.174 4.174 3 C 0.154 3.846 4 N -0.613 5.613 5 C 0.068 3.932 6 C 0.699 3.301 7 O -0.558 6.558 8 N -0.684 5.684 9 C 0.202 3.798 10 C -0.108 4.108 11 C -0.084 4.084 12 C 0.342 3.658 13 F -0.022 7.022 14 F -0.175 7.175 15 F -0.133 7.133 16 F -0.221 7.221 17 F -0.243 7.243 18 C -0.083 4.083 19 C -0.076 4.076 20 C 0.501 3.499 21 O -0.697 6.697 22 O -0.696 6.696 23 H 0.046 0.954 24 H 0.038 0.962 25 H 0.056 0.944 26 H 0.067 0.933 27 H 0.081 0.919 28 H 0.091 0.909 29 H 0.059 0.941 30 H 0.060 0.940 31 H 0.088 0.912 32 H 0.415 0.585 33 H 0.175 0.825 34 H 0.178 0.822 35 H 0.180 0.820 36 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.936 15.056 -17.648 23.945 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 -0.182 4.182 2 C -0.197 4.197 3 C 0.033 3.967 4 N -0.348 5.348 5 C -0.075 4.075 6 C 0.400 3.600 7 O -0.434 6.434 8 N -0.334 5.334 9 C 0.103 3.897 10 C -0.129 4.129 11 C -0.103 4.103 12 C 0.333 3.667 13 F -0.022 7.022 14 F -0.173 7.173 15 F -0.132 7.132 16 F -0.218 7.218 17 F -0.240 7.240 18 C -0.102 4.102 19 C -0.096 4.096 20 C 0.336 3.664 21 O -0.612 6.612 22 O -0.613 6.613 23 H 0.065 0.935 24 H 0.057 0.943 25 H 0.076 0.924 26 H 0.085 0.915 27 H 0.099 0.901 28 H 0.110 0.890 29 H 0.078 0.922 30 H 0.079 0.921 31 H 0.107 0.893 32 H 0.254 0.746 33 H 0.192 0.808 34 H 0.195 0.805 35 H 0.197 0.803 36 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges -5.108 14.412 -17.045 22.899 hybrid contribution 0.172 0.487 -1.448 1.537 sum -4.937 14.899 -18.493 24.256 Atomic orbital electron populations 1.21595 0.95586 1.01718 0.99267 1.22656 0.96395 0.95892 1.04707 1.21471 1.02174 0.92458 0.80560 1.47442 1.19098 1.55754 1.12474 1.21969 0.86199 0.97173 1.02197 1.15916 0.84275 0.79922 0.79850 1.90980 1.23358 1.46801 1.82250 1.42954 1.18500 1.60816 1.11090 1.17884 0.91626 0.92487 0.87704 1.20959 1.00083 0.98406 0.93428 1.21409 0.92333 0.98691 0.97839 1.26708 0.75858 0.97408 0.66679 1.99965 1.98629 1.97146 1.06416 1.99917 1.96279 1.97160 1.23946 1.99955 1.95637 1.25095 1.92507 1.99927 1.90976 1.35866 1.95006 1.99923 1.73239 1.76594 1.74272 1.21698 0.99796 0.98579 0.90088 1.21699 0.94040 1.00462 0.93380 1.18014 0.79569 0.85384 0.83436 1.90632 1.68029 1.21685 1.80896 1.90630 1.47549 1.72495 1.50604 0.93531 0.94296 0.92442 0.91505 0.90111 0.89029 0.92233 0.92117 0.89310 0.74609 0.80825 0.80455 0.80261 0.79158 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 224. 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 -0.12 -2.33 8.09 37.16 0.30 -2.03 16 2 C -0.17 -4.01 3.01 -91.77 -0.28 -4.29 16 3 C 0.15 2.95 4.24 -4.04 -0.02 2.93 16 4 N -0.61 -8.14 2.70 -187.35 -0.51 -8.64 16 5 C 0.07 0.54 9.32 59.85 0.56 1.10 16 6 C 0.70 9.11 8.12 -86.92 -0.71 8.40 16 7 O -0.56 -9.62 13.36 5.28 0.07 -9.55 16 8 N -0.68 -5.13 5.22 -14.22 -0.07 -5.21 16 9 C 0.20 1.43 6.30 -83.69 -0.53 0.90 16 10 C -0.11 -0.45 9.97 -39.40 -0.39 -0.85 16 11 C -0.08 -0.53 8.61 -39.62 -0.34 -0.87 16 12 C 0.34 3.37 4.82 -39.55 -0.19 3.18 16 13 F -0.02 -0.37 16.66 2.25 0.04 -0.33 16 14 F -0.17 -2.85 15.30 2.25 0.03 -2.82 16 15 F -0.13 -1.86 15.31 2.25 0.03 -1.83 16 16 F -0.22 -3.45 15.31 2.25 0.03 -3.42 16 17 F -0.24 -3.79 15.30 2.25 0.03 -3.76 16 18 C -0.08 -0.74 8.61 -39.61 -0.34 -1.09 16 19 C -0.08 -0.66 8.69 -39.40 -0.34 -1.01 16 20 C 0.50 15.76 7.39 36.01 0.27 16.02 16 21 O -0.70 -24.44 17.83 -20.23 -0.36 -24.80 16 22 O -0.70 -23.67 16.82 -20.23 -0.34 -24.01 16 23 H 0.05 0.84 8.14 -51.93 -0.42 0.42 16 24 H 0.04 0.55 5.89 -51.93 -0.31 0.25 16 25 H 0.06 1.17 8.09 -51.93 -0.42 0.75 16 26 H 0.07 1.58 8.14 -51.93 -0.42 1.15 16 27 H 0.08 1.50 8.07 -51.93 -0.42 1.08 16 28 H 0.09 2.04 7.23 -51.93 -0.38 1.66 16 29 H 0.06 0.37 8.14 -51.93 -0.42 -0.06 16 30 H 0.06 0.27 6.30 -51.93 -0.33 -0.05 16 31 H 0.09 0.77 5.98 -51.93 -0.31 0.46 16 32 H 0.41 1.59 6.52 -40.82 -0.27 1.33 16 33 H 0.17 0.08 8.06 -52.48 -0.42 -0.35 16 34 H 0.18 0.90 7.39 -52.48 -0.39 0.51 16 35 H 0.18 1.57 7.39 -52.48 -0.39 1.19 16 36 H 0.19 2.02 6.24 -52.48 -0.33 1.69 16 LS Contribution 322.55 15.07 4.86 4.86 Total: -1.00 -43.68 322.55 -3.40 -47.08 By element: Atomic # 1 Polarization: 15.25 SS G_CDS: -5.22 Total: 10.03 kcal Atomic # 6 Polarization: 24.40 SS G_CDS: -2.01 Total: 22.39 kcal Atomic # 7 Polarization: -13.27 SS G_CDS: -0.58 Total: -13.85 kcal Atomic # 8 Polarization: -57.74 SS G_CDS: -0.63 Total: -58.37 kcal Atomic # 9 Polarization: -12.33 SS G_CDS: 0.18 Total: -12.15 kcal Total LS contribution 4.86 Total: 4.86 kcal Total: -43.68 -3.40 -47.08 kcal The number of atoms in the molecule is 36 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. REAL300013477271.mol2 37 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 304.587 kcal (2) G-P(sol) polarization free energy of solvation -43.680 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 260.906 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.402 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.083 kcal (6) G-S(sol) free energy of system = (1) + (5) 257.504 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.96 seconds