Wall clock time and date at job start Mon Jan 13 2020 19:36:55 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 C 1.53778 * 113.61474 * 82.50146 * 18 16 2 20 19 C 1.53780 * 87.08383 * 139.98222 * 19 18 16 21 20 C 1.52998 * 113.61226 * 89.11696 * 20 19 18 22 21 C 1.50697 * 113.61728 * 219.93774 * 20 19 18 23 22 O 1.21923 * 120.00088 * 149.99605 * 22 20 19 24 23 O 1.21925 * 119.99929 * 330.00189 * 22 20 19 25 24 C 1.53777 * 113.61501 * 180.02562 * 18 16 2 26 25 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 27 26 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 28 27 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 29 28 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 30 29 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 31 30 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 32 31 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 33 32 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 34 33 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 35 34 H 1.09001 * 112.84991 * 311.19733 * 18 16 2 36 35 H 1.08997 * 113.61649 * 254.53005 * 19 18 16 37 36 H 1.09004 * 113.61187 * 25.43813 * 19 18 16 38 37 H 1.08995 * 109.47168 * 60.00340 * 21 20 19 39 38 H 1.09001 * 109.46797 * 180.02562 * 21 20 19 40 39 H 1.09008 * 109.47164 * 300.00022 * 21 20 19 41 40 H 1.08996 * 113.61537 * 334.56228 * 25 18 16 42 41 H 1.08997 * 113.61927 * 105.47472 * 25 18 16 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 6 0.9188 -2.9142 -1.3965 19 6 1.3048 -4.3452 -0.9867 20 6 0.1709 -5.1148 -0.3064 21 6 1.9665 -5.1312 -2.0892 22 8 2.7816 -5.9961 -1.8167 23 8 1.6869 -4.9022 -3.2536 24 6 2.2978 -3.7102 0.0018 25 1 -0.3633 -0.0001 -1.0277 26 1 -0.3633 -0.8900 0.5139 27 1 -0.3634 0.8900 0.5138 28 1 3.1499 1.1384 -0.5139 29 1 1.6084 2.0284 -0.5139 30 1 0.6226 2.8057 1.5663 31 1 1.0328 3.5163 3.8882 32 1 3.0886 2.8126 5.0461 33 1 4.3222 0.6837 1.5625 34 1 0.6006 -2.5079 0.7560 35 1 -0.1502 -2.7808 -1.5622 36 1 1.5272 -2.5131 -2.2072 37 1 -0.6772 -5.1890 -0.9870 38 1 0.5163 -6.1152 -0.0454 39 1 -0.1339 -4.5884 0.5981 40 1 3.2832 -3.5269 -0.4265 41 1 2.3416 -4.2194 0.9645 RHF calculation, no. of doubly occupied orbitals= 68 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=WATER REAL300005947777.mol2 42 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 19:36:55 Heat of formation + Delta-G solvation = 221.820684 kcal Electronic energy + Delta-G solvation = -34914.224313 eV Core-core repulsion = 29189.400564 eV Total energy + Delta-G solvation = -5724.823749 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 354.127 amu Computer time = 15.25 seconds Orbital eigenvalues (eV) -44.66722 -44.36449 -44.02429 -43.82264 -43.51482 -41.95869 -41.11986 -39.92497 -37.97789 -36.78287 -34.88913 -33.52847 -32.39065 -30.74618 -28.58904 -27.34113 -26.64118 -25.64734 -23.90989 -23.23067 -21.99701 -19.78580 -19.02397 -18.30405 -18.12187 -17.40260 -16.98523 -16.85413 -16.25791 -15.96516 -15.89191 -15.58612 -15.38346 -15.26686 -15.16915 -14.96572 -14.83822 -14.60197 -14.40228 -14.36487 -14.24526 -14.15938 -14.09901 -14.01348 -13.82947 -13.60905 -13.47416 -13.34528 -13.27352 -13.21953 -13.20475 -13.15594 -12.82021 -12.70850 -12.59846 -12.24268 -12.17544 -12.13230 -11.87297 -11.16322 -11.13469 -10.96138 -10.71348 -10.49453 -10.37387 -10.27108 -9.77951 -9.33345 -5.35264 -4.88452 -2.96359 -0.64949 -0.47312 1.50613 1.77589 2.23538 2.70074 2.99978 3.04777 3.41969 3.43610 3.53118 3.64211 3.66156 3.70178 3.80650 3.90426 4.03713 4.27389 4.42444 4.42871 4.44965 4.56324 4.60694 4.68426 4.73459 4.76582 4.76992 4.82754 4.93294 4.96403 4.96893 5.05785 5.11275 5.17294 5.20717 5.29415 5.52788 5.61601 6.26445 7.12794 8.04189 8.36891 Molecular weight = 354.13amu Principal moments of inertia in cm(-1) A = 0.013316 B = 0.003187 C = 0.002816 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2102.253322 B = 8783.278382 C = 9941.117154 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.060 3.940 2 N -0.605 5.605 3 C 0.146 3.854 4 C -0.048 4.048 5 C -0.055 4.055 6 C -0.030 4.030 7 C -0.112 4.112 8 C 0.339 3.661 9 F -0.084 7.084 10 F -0.206 7.206 11 F -0.123 7.123 12 F -0.197 7.197 13 F -0.274 7.274 14 C -0.122 4.122 15 C 0.518 3.482 16 O -0.582 6.582 17 C -0.107 4.107 18 C -0.074 4.074 19 C -0.158 4.158 20 C -0.101 4.101 21 C 0.477 3.523 22 O -0.748 6.748 23 O -0.739 6.739 24 C -0.101 4.101 25 H 0.069 0.931 26 H 0.082 0.918 27 H 0.123 0.877 28 H 0.070 0.930 29 H 0.168 0.832 30 H 0.229 0.771 31 H 0.238 0.762 32 H 0.186 0.814 33 H 0.141 0.859 34 H 0.163 0.837 35 H 0.110 0.890 36 H 0.043 0.957 37 H 0.063 0.937 38 H 0.033 0.967 39 H 0.102 0.898 40 H 0.036 0.964 41 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -18.331 30.107 14.836 38.244 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 -0.080 4.080 2 N -0.337 5.337 3 C 0.024 3.976 4 C -0.050 4.050 5 C -0.072 4.072 6 C -0.047 4.047 7 C -0.129 4.129 8 C 0.334 3.666 9 F -0.084 7.084 10 F -0.205 7.205 11 F -0.122 7.122 12 F -0.196 7.196 13 F -0.272 7.272 14 C -0.141 4.141 15 C 0.307 3.693 16 O -0.461 6.461 17 C -0.127 4.127 18 C -0.112 4.112 19 C -0.161 4.161 20 C -0.158 4.158 21 C 0.317 3.683 22 O -0.667 6.667 23 O -0.658 6.658 24 C -0.139 4.139 25 H 0.088 0.912 26 H 0.101 0.899 27 H 0.141 0.859 28 H 0.088 0.912 29 H 0.185 0.815 30 H 0.245 0.755 31 H 0.254 0.746 32 H 0.203 0.797 33 H 0.158 0.842 34 H 0.180 0.820 35 H 0.128 0.872 36 H 0.062 0.938 37 H 0.082 0.918 38 H 0.052 0.948 39 H 0.120 0.880 40 H 0.055 0.945 41 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges -17.577 29.907 14.488 37.593 hybrid contribution 2.833 -1.497 0.357 3.224 sum -14.743 28.410 14.844 35.282 Atomic orbital electron populations 1.22368 0.75392 1.06187 1.04058 1.47959 1.09163 1.03736 1.72869 1.20761 1.00111 0.86860 0.89880 1.20784 0.89026 0.97421 0.97758 1.22431 0.99319 0.91428 0.94014 1.22271 0.90981 0.97541 0.93890 1.22447 0.89848 0.95289 1.05344 1.27645 0.51153 1.03343 0.84419 1.99964 1.68779 1.50135 1.89534 1.99911 1.78302 1.45194 1.97054 1.99950 1.77893 1.97187 1.37215 1.99930 1.92357 1.70470 1.56833 1.99926 1.94202 1.49761 1.83347 1.21952 1.00336 1.01731 0.90041 1.20893 0.87349 0.86682 0.74400 1.90706 1.16562 1.87916 1.50938 1.22753 0.99419 0.89881 1.00689 1.22474 1.02266 0.92898 0.93537 1.22809 0.98555 0.97076 0.97619 1.21329 0.95067 0.98830 1.00584 1.19249 0.80232 0.81270 0.87556 1.90556 1.44768 1.42847 1.88496 1.90531 1.72948 1.76268 1.26013 1.22582 0.96597 0.95915 0.98853 0.91222 0.89943 0.85867 0.91156 0.81491 0.75499 0.74627 0.79670 0.84167 0.81976 0.87176 0.93828 0.91807 0.94825 0.87952 0.94493 0.90683 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 253. 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 0.06 0.20 10.25 127.77 1.31 1.51 16 2 N -0.61 -8.57 2.86 -851.13 -2.43 -11.00 16 3 C 0.15 1.32 5.53 85.63 0.47 1.80 16 4 C -0.05 -0.36 5.46 -19.87 -0.11 -0.47 16 5 C -0.05 0.27 9.70 22.27 0.22 0.49 16 6 C -0.03 0.15 10.05 22.27 0.22 0.37 16 7 C -0.11 -0.86 8.62 22.27 0.19 -0.67 16 8 C 0.34 6.93 4.82 22.27 0.11 7.04 16 9 F -0.08 -3.58 16.66 44.97 0.75 -2.83 16 10 F -0.21 -6.93 15.31 44.97 0.69 -6.24 16 11 F -0.12 -4.98 15.31 44.97 0.69 -4.29 16 12 F -0.20 -6.56 15.32 44.97 0.69 -5.87 16 13 F -0.27 -11.18 15.31 44.97 0.69 -10.49 16 14 C -0.12 -2.38 8.28 22.27 0.18 -2.20 16 15 C 0.52 14.86 7.20 87.66 0.63 15.49 16 16 O -0.58 -23.36 15.01 -3.04 -0.05 -23.40 16 17 C -0.11 -3.17 2.61 -11.02 -0.03 -3.20 16 18 C -0.07 -2.73 6.42 31.12 0.20 -2.53 16 19 C -0.16 -7.59 1.29 -52.39 -0.07 -7.66 16 20 C -0.10 -3.76 9.05 71.98 0.65 -3.11 16 21 C 0.48 32.74 6.93 71.24 0.49 33.24 16 22 O -0.75 -57.72 17.88 19.05 0.34 -57.38 16 23 O -0.74 -54.93 17.41 19.04 0.33 -54.60 16 24 C -0.10 -4.50 6.43 31.13 0.20 -4.30 16 25 H 0.07 0.27 8.14 -2.39 -0.02 0.25 16 26 H 0.08 0.30 6.21 -2.38 -0.01 0.29 16 27 H 0.12 -0.88 8.06 -2.39 -0.02 -0.90 16 28 H 0.07 1.23 7.37 -2.39 -0.02 1.21 16 29 H 0.17 -0.42 8.02 -2.39 -0.02 -0.44 16 30 H 0.23 -3.71 8.05 -2.91 -0.02 -3.73 16 31 H 0.24 -3.67 8.06 -2.91 -0.02 -3.69 16 32 H 0.19 1.25 7.40 -2.91 -0.02 1.23 16 33 H 0.14 4.16 6.93 -2.91 -0.02 4.14 16 34 H 0.16 3.03 6.46 -2.39 -0.02 3.01 16 35 H 0.11 3.06 8.10 -2.39 -0.02 3.04 16 36 H 0.04 1.95 7.93 -2.39 -0.02 1.93 16 37 H 0.06 2.21 8.14 -2.39 -0.02 2.19 16 38 H 0.03 1.38 8.14 -2.39 -0.02 1.36 16 39 H 0.10 2.60 7.34 -2.38 -0.02 2.58 16 40 H 0.04 2.00 7.39 -2.39 -0.02 1.98 16 41 H 0.07 3.07 8.10 -2.39 -0.02 3.05 16 Total: -1.00 -128.85 363.53 6.05 -122.80 By element: Atomic # 1 Polarization: 17.83 SS G_CDS: -0.33 Total: 17.50 kcal Atomic # 6 Polarization: 31.12 SS G_CDS: 4.68 Total: 35.80 kcal Atomic # 7 Polarization: -8.57 SS G_CDS: -2.43 Total: -11.00 kcal Atomic # 8 Polarization: -136.01 SS G_CDS: 0.63 Total: -135.38 kcal Atomic # 9 Polarization: -33.22 SS G_CDS: 3.50 Total: -29.71 kcal Total: -128.85 6.05 -122.80 kcal The number of atoms in the molecule is 41 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. REAL300005947777.mol2 42 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 344.618 kcal (2) G-P(sol) polarization free energy of solvation -128.847 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.771 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.050 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -122.797 kcal (6) G-S(sol) free energy of system = (1) + (5) 221.821 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.25 seconds