Wall clock time and date at job start Mon Jan 13 2020 19:17:42 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 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 16 O 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 17 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 18 O 1.42902 * 109.47191 * 180.02562 * 18 16 2 20 19 C 1.42900 * 113.99549 * 180.02562 * 19 18 16 21 20 C 1.50708 * 109.46755 * 179.97438 * 20 19 18 22 21 O 1.21920 * 119.99697 * 359.97438 * 21 20 19 23 22 O 1.21924 * 119.99877 * 179.97438 * 21 20 19 24 23 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 25 24 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 26 25 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 27 26 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 28 27 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 29 28 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 30 29 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 31 30 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 32 31 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 33 32 H 1.09000 * 109.47357 * 300.00116 * 18 16 2 34 33 H 1.08998 * 109.46869 * 60.00030 * 18 16 2 35 34 H 1.08999 * 109.47108 * 299.99456 * 20 19 18 36 35 H 1.08994 * 109.47666 * 60.00186 * 20 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 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1389 -1.1671 0.0005 16 8 3.3518 -1.1671 0.0010 17 6 1.3855 -2.4723 0.0005 18 8 2.3142 -3.5584 0.0017 19 6 1.6996 -4.8485 0.0012 20 6 2.7663 -5.9131 0.0020 21 8 3.9436 -5.5962 0.0023 22 8 2.4520 -7.0911 0.0022 23 1 -0.3633 -0.0001 -1.0277 24 1 -0.3633 -0.8900 0.5139 25 1 -0.3634 0.8900 0.5138 26 1 3.1499 1.1384 -0.5139 27 1 1.6084 2.0284 -0.5139 28 1 0.6226 2.8057 1.5663 29 1 1.0328 3.5163 3.8882 30 1 3.0886 2.8126 5.0461 31 1 4.3222 0.6837 1.5625 32 1 0.7585 -2.5299 0.8903 33 1 0.7592 -2.5302 -0.8897 34 1 1.0785 -4.9554 0.8906 35 1 1.0804 -4.9558 -0.8894 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 REAL300005947762.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 19:17:42 Heat of formation + Delta-G solvation = 210.119785 kcal Electronic energy + Delta-G solvation = -31084.305486 eV Core-core repulsion = 25479.593534 eV Total energy + Delta-G solvation = -5604.711952 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 330.095 amu Computer time = 14.35 seconds Orbital eigenvalues (eV) -43.25749 -43.21448 -42.68269 -42.55359 -42.13307 -40.90677 -39.64923 -37.48531 -36.19443 -35.72595 -33.04469 -32.12412 -31.86568 -29.15542 -27.77963 -26.40515 -25.12130 -23.41595 -22.26687 -19.61302 -18.21596 -17.75075 -17.05203 -16.76399 -16.45559 -16.19419 -15.55052 -15.39952 -14.94485 -14.43545 -14.21656 -14.13909 -14.04348 -13.90678 -13.68137 -13.41802 -13.28045 -13.17805 -13.06082 -13.02667 -12.93060 -12.75414 -12.71704 -12.70622 -12.54475 -12.39654 -12.23515 -12.19066 -12.04682 -11.83190 -11.24467 -11.21561 -11.19639 -10.85589 -10.22662 -10.15268 -9.78403 -9.61216 -9.14368 -8.98969 -7.60178 -7.46656 -7.05826 -3.93745 -3.56166 -2.27749 -0.09298 0.04292 2.25015 2.54172 2.73608 3.39976 3.58504 3.82706 3.99480 4.04433 4.16831 4.42314 4.62537 4.65093 4.83280 4.87254 4.95638 5.07300 5.14731 5.20436 5.22943 5.32962 5.35530 5.38467 5.46850 5.54539 6.01276 6.13504 6.68699 6.69529 6.93372 7.80242 8.12192 10.54440 10.98414 Molecular weight = 330.09amu Principal moments of inertia in cm(-1) A = 0.011451 B = 0.004144 C = 0.003320 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2444.701183 B = 6755.650454 C = 8431.725350 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.075 3.925 2 N -0.625 5.625 3 C 0.156 3.844 4 C -0.058 4.058 5 C -0.092 4.092 6 C -0.072 4.072 7 C -0.107 4.107 8 C 0.365 3.635 9 F -0.013 7.013 10 F -0.269 7.269 11 F -0.166 7.166 12 F -0.134 7.134 13 F -0.184 7.184 14 C -0.092 4.092 15 C 0.514 3.486 16 O -0.493 6.493 17 C 0.039 3.961 18 O -0.334 6.334 19 C -0.004 4.004 20 C 0.498 3.502 21 O -0.668 6.668 22 O -0.696 6.696 23 H 0.063 0.937 24 H 0.077 0.923 25 H 0.072 0.928 26 H 0.107 0.893 27 H 0.108 0.892 28 H 0.161 0.839 29 H 0.174 0.826 30 H 0.176 0.824 31 H 0.185 0.815 32 H 0.071 0.929 33 H 0.072 0.928 34 H 0.046 0.954 35 H 0.047 0.953 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.936 30.176 3.563 33.858 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 -0.068 4.068 2 N -0.362 5.362 3 C 0.033 3.967 4 C -0.059 4.059 5 C -0.110 4.110 6 C -0.090 4.090 7 C -0.125 4.125 8 C 0.358 3.642 9 F -0.013 7.013 10 F -0.266 7.266 11 F -0.163 7.163 12 F -0.134 7.134 13 F -0.182 7.182 14 C -0.110 4.110 15 C 0.302 3.698 16 O -0.364 6.364 17 C -0.042 4.042 18 O -0.251 6.251 19 C -0.083 4.083 20 C 0.331 3.669 21 O -0.581 6.581 22 O -0.614 6.614 23 H 0.082 0.918 24 H 0.095 0.905 25 H 0.091 0.909 26 H 0.126 0.874 27 H 0.126 0.874 28 H 0.179 0.821 29 H 0.191 0.809 30 H 0.193 0.807 31 H 0.202 0.798 32 H 0.089 0.911 33 H 0.090 0.910 34 H 0.064 0.936 35 H 0.065 0.935 Dipole moment (debyes) X Y Z Total from point charges -13.739 29.856 3.524 33.054 hybrid contribution 0.318 -0.121 0.798 0.867 sum -13.421 29.735 4.322 32.909 Atomic orbital electron populations 1.21904 0.78816 1.03593 1.02477 1.47924 1.07169 1.04752 1.76357 1.20415 1.00543 0.86240 0.89455 1.20587 0.90133 0.96972 0.98251 1.21669 0.99366 0.95405 0.94569 1.21358 0.93635 0.99700 0.94307 1.21852 0.90014 0.96110 1.04488 1.26645 0.54418 0.99297 0.83853 1.99966 1.84591 1.81267 1.35487 1.99922 1.89659 1.42718 1.94292 1.99934 1.92492 1.73881 1.50021 1.99955 1.99321 1.29328 1.84751 1.99916 1.84952 1.88362 1.45014 1.21947 0.98986 1.00108 0.89979 1.20739 0.88400 0.84869 0.75784 1.90779 1.13631 1.86516 1.45502 1.22211 0.92922 0.87567 1.01510 1.88301 1.29307 1.12512 1.95012 1.24161 1.00991 0.84347 0.98755 1.17966 0.86422 0.85359 0.77129 1.90682 1.21289 1.86154 1.59936 1.90683 1.86430 1.20225 1.64092 0.91839 0.90465 0.90925 0.87432 0.87364 0.82107 0.80886 0.80690 0.79775 0.91141 0.91000 0.93550 0.93518 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 319. 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 0.07 0.31 10.24 59.85 0.61 0.92 16 2 N -0.62 -5.35 2.86 -182.95 -0.52 -5.88 16 3 C 0.16 0.94 5.53 -5.20 -0.03 0.92 16 4 C -0.06 -0.35 5.46 -104.62 -0.57 -0.92 16 5 C -0.09 -0.20 9.70 -39.58 -0.38 -0.59 16 6 C -0.07 -0.16 10.05 -39.59 -0.40 -0.56 16 7 C -0.11 -0.70 8.62 -39.59 -0.34 -1.04 16 8 C 0.37 4.12 4.82 -39.58 -0.19 3.93 16 9 F -0.01 -0.26 16.66 2.25 0.04 -0.23 16 10 F -0.27 -4.60 15.31 2.25 0.03 -4.56 16 11 F -0.17 -3.39 15.31 2.25 0.03 -3.36 16 12 F -0.13 -2.25 15.32 2.25 0.03 -2.21 16 13 F -0.18 -3.45 15.31 2.25 0.03 -3.41 16 14 C -0.09 -0.97 8.28 -39.58 -0.33 -1.29 16 15 C 0.51 7.84 7.75 -10.99 -0.09 7.76 16 16 O -0.49 -10.09 15.61 -14.36 -0.22 -10.31 16 17 C 0.04 0.63 4.97 36.01 0.18 0.81 16 18 O -0.33 -8.48 9.41 -64.72 -0.61 -9.09 16 19 C 0.00 -0.09 6.50 36.01 0.23 0.14 16 20 C 0.50 17.43 8.13 36.01 0.29 17.73 16 21 O -0.67 -25.98 17.40 -26.63 -0.46 -26.44 16 22 O -0.70 -25.92 18.00 -20.23 -0.36 -26.28 16 23 H 0.06 0.20 8.14 -51.93 -0.42 -0.22 16 24 H 0.08 0.35 6.44 -51.93 -0.33 0.02 16 25 H 0.07 0.07 8.06 -51.93 -0.42 -0.35 16 26 H 0.11 0.87 7.37 -51.93 -0.38 0.49 16 27 H 0.11 0.18 8.02 -51.93 -0.42 -0.24 16 28 H 0.16 -0.26 8.05 -52.49 -0.42 -0.69 16 29 H 0.17 -0.27 8.06 -52.48 -0.42 -0.69 16 30 H 0.18 1.03 7.40 -52.48 -0.39 0.64 16 31 H 0.19 2.54 6.93 -52.48 -0.36 2.18 16 32 H 0.07 0.94 7.40 -51.93 -0.38 0.56 16 33 H 0.07 0.95 8.11 -51.93 -0.42 0.53 16 34 H 0.05 1.09 8.14 -51.93 -0.42 0.67 16 35 H 0.05 1.09 8.14 -51.93 -0.42 0.66 16 LS Contribution 331.49 15.07 5.00 5.00 Total: -1.00 -52.19 331.49 -3.24 -55.43 By element: Atomic # 1 Polarization: 8.78 SS G_CDS: -5.22 Total: 3.55 kcal Atomic # 6 Polarization: 28.80 SS G_CDS: -1.01 Total: 27.80 kcal Atomic # 7 Polarization: -5.35 SS G_CDS: -0.52 Total: -5.88 kcal Atomic # 8 Polarization: -70.47 SS G_CDS: -1.66 Total: -72.13 kcal Atomic # 9 Polarization: -13.95 SS G_CDS: 0.18 Total: -13.78 kcal Total LS contribution 5.00 Total: 5.00 kcal Total: -52.19 -3.24 -55.43 kcal The number of atoms in the molecule is 35 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. REAL300005947762.mol2 36 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 265.553 kcal (2) G-P(sol) polarization free energy of solvation -52.190 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 213.363 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.243 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.433 kcal (6) G-S(sol) free energy of system = (1) + (5) 210.120 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.35 seconds