Wall clock time and date at job start Tue Jan 14 2020 12:01:31 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 C 1.53002 * 1 3 3 C 1.53000 * 109.47222 * 2 1 4 4 C 1.53001 * 109.47296 * 300.00381 * 3 2 1 5 5 C 1.52998 * 109.47141 * 299.99771 * 4 3 2 6 6 C 1.53006 * 109.46727 * 60.00537 * 3 2 1 7 7 N 1.46498 * 109.47427 * 59.99942 * 6 3 2 8 8 C 1.34778 * 119.99902 * 180.02562 * 7 6 3 9 9 O 1.21588 * 120.00149 * 359.97438 * 8 7 6 10 10 N 1.34776 * 119.99516 * 180.02562 * 8 7 6 11 11 C 1.39952 * 119.99493 * 175.37277 * 10 8 7 12 12 C 1.38865 * 120.06491 * 215.35336 * 11 10 8 13 13 C 1.38114 * 119.92521 * 179.97438 * 12 11 10 14 14 C 1.38284 * 120.07189 * 0.02562 * 13 12 11 15 Xx 1.81004 * 119.92821 * 180.02562 * 14 13 12 16 15 F 9.67577 * 135.04888 * 200.79098 * 7 1 2 17 16 F 1.61000 * 89.99777 * 135.00163 * 15 14 13 18 17 F 1.61001 * 89.99825 * 314.99693 * 15 14 13 19 18 F 1.61003 * 89.99703 * 225.00019 * 15 14 13 20 19 F 1.60990 * 90.00219 * 44.99834 * 15 14 13 21 20 C 1.38278 * 120.13915 * 359.97438 * 14 13 12 22 21 C 1.38113 * 120.07057 * 359.78545 * 21 14 13 23 22 C 1.50701 * 109.47358 * 180.02562 * 3 2 1 24 23 O 1.21921 * 119.99776 * 0.02562 * 23 3 2 25 24 O 1.21921 * 119.99916 * 180.02562 * 23 3 2 26 25 H 1.09003 * 109.46794 * 179.97438 * 1 2 3 27 26 H 1.09000 * 109.46609 * 299.99626 * 1 2 3 28 27 H 1.08994 * 109.47038 * 59.99320 * 1 2 3 29 28 H 1.08998 * 109.47536 * 120.00671 * 2 1 3 30 29 H 1.09003 * 109.47106 * 240.00385 * 2 1 3 31 30 H 1.09003 * 109.47038 * 59.99729 * 4 3 2 32 31 H 1.09003 * 109.46980 * 179.97438 * 4 3 2 33 32 H 1.09007 * 109.46877 * 60.00052 * 5 4 3 34 33 H 1.08998 * 109.46784 * 179.97438 * 5 4 3 35 34 H 1.09003 * 109.47120 * 299.99908 * 5 4 3 36 35 H 1.09003 * 109.47014 * 180.02562 * 6 3 2 37 36 H 1.09003 * 109.46560 * 299.99623 * 6 3 2 38 37 H 0.96996 * 119.99580 * 359.97438 * 7 6 3 39 38 H 0.96991 * 120.00316 * 355.36553 * 10 8 7 40 39 H 1.08001 * 120.03965 * 359.95863 * 12 11 10 41 40 H 1.08003 * 119.96432 * 179.97438 * 13 12 11 42 41 H 1.07997 * 119.96127 * 180.02562 * 21 14 13 43 42 H 1.08005 * 120.03479 * 180.02562 * 22 21 14 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 2.0400 1.4425 0.0000 4 6 1.5300 2.1638 -1.2492 5 6 2.0399 1.4427 -2.4985 6 6 1.5301 2.1636 1.2494 7 7 2.0185 1.4730 2.4455 8 6 1.6925 1.9331 3.6696 9 8 0.9934 2.9217 3.7813 10 7 2.1422 1.2980 4.7700 11 6 1.8854 1.8296 6.0388 12 6 2.8313 1.7089 7.0483 13 6 2.5750 2.2351 8.2992 14 6 1.3778 2.8812 8.5472 15 9 0.7534 4.1830 11.6474 16 9 0.4958 4.9220 9.5090 17 9 1.5968 2.2179 10.8667 18 9 -0.4376 2.9466 10.1497 19 9 2.5302 4.1933 10.2261 20 6 0.4339 3.0031 7.5441 21 6 0.6862 2.4834 6.2896 22 6 3.5471 1.4425 -0.0006 23 8 4.1566 0.3867 -0.0015 24 8 4.1566 2.4984 -0.0003 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3632 0.5138 0.8900 27 1 -0.3633 0.5139 -0.8899 28 1 1.8934 -0.5139 0.8899 29 1 1.8934 -0.5138 -0.8900 30 1 0.4400 2.1638 -1.2491 31 1 1.8930 3.1916 -1.2489 32 1 1.6766 0.4149 -2.4985 33 1 1.6762 1.9563 -3.3884 34 1 3.1300 1.4427 -2.4985 35 1 1.8931 3.1915 1.2492 36 1 0.4401 2.1636 1.2493 37 1 2.5758 0.6842 2.3564 38 1 2.6438 0.4724 4.6825 39 1 3.7663 1.2038 6.8554 40 1 3.3102 2.1412 9.0849 41 1 -0.5000 3.5086 7.7408 42 1 -0.0514 2.5793 5.5064 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 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=WATER REAL300013477277.mol2 43 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 12:01:31 Heat of formation + Delta-G solvation = 199.980551 kcal Electronic energy + Delta-G solvation = -34761.975149 eV Core-core repulsion = 28943.466951 eV Total energy + Delta-G solvation = -5818.508198 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 357.138 amu Computer time = 39.74 seconds Orbital eigenvalues (eV) -44.31420 -44.16758 -44.11837 -44.01850 -43.45206 -42.21508 -40.94232 -40.02214 -37.39402 -36.15481 -35.21157 -34.78761 -32.89632 -31.94365 -30.98698 -29.19743 -25.79009 -24.77037 -24.38980 -23.38461 -22.03388 -21.94150 -19.91692 -19.39794 -18.45744 -17.33256 -16.97586 -16.85350 -16.61737 -16.34366 -16.00742 -15.79219 -15.64592 -15.50238 -15.26643 -15.17909 -15.03123 -15.02034 -14.67448 -14.30526 -14.21132 -14.13981 -14.09846 -14.05978 -13.92147 -13.88616 -13.83355 -13.62690 -13.57299 -13.54389 -13.30621 -13.04935 -12.81921 -12.58009 -12.24192 -12.21917 -12.05541 -11.91443 -11.81577 -11.52844 -11.33234 -11.30428 -11.18452 -10.76870 -10.31673 -10.14982 -10.07121 -9.73010 -9.25311 -5.18291 -4.72856 -3.08551 -0.76558 -0.42397 1.24686 1.64240 2.10864 2.74828 2.89102 3.05617 3.17887 3.37531 3.44081 3.81488 3.91848 4.01291 4.13713 4.14835 4.31928 4.38665 4.42664 4.45774 4.56148 4.62024 4.62831 4.75017 4.78086 4.79760 4.88558 4.94218 5.04809 5.09891 5.24248 5.26952 5.31569 5.33963 5.40908 5.44852 5.66515 5.71600 6.70407 7.21114 8.22135 8.54987 Molecular weight = 357.14amu Principal moments of inertia in cm(-1) A = 0.023422 B = 0.002132 C = 0.002091 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1195.170687 B =13128.867082 C =13390.675775 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C -0.087 4.087 3 C -0.132 4.132 4 C -0.097 4.097 5 C -0.143 4.143 6 C 0.169 3.831 7 N -0.720 5.720 8 C 0.704 3.296 9 O -0.599 6.599 10 N -0.665 5.665 11 C 0.195 3.805 12 C -0.067 4.067 13 C -0.076 4.076 14 C 0.310 3.690 15 F -0.222 7.222 16 F -0.167 7.167 17 F -0.152 7.152 18 F -0.158 7.158 19 F -0.160 7.160 20 C -0.082 4.082 21 C -0.069 4.069 22 C 0.493 3.507 23 O -0.731 6.731 24 O -0.742 6.742 25 H 0.066 0.934 26 H 0.059 0.941 27 H 0.065 0.935 28 H 0.051 0.949 29 H 0.048 0.952 30 H 0.098 0.902 31 H 0.042 0.958 32 H 0.067 0.933 33 H 0.076 0.924 34 H 0.011 0.989 35 H 0.038 0.962 36 H 0.093 0.907 37 H 0.406 0.594 38 H 0.435 0.565 39 H 0.221 0.779 40 H 0.197 0.803 41 H 0.183 0.817 42 H 0.187 0.813 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.742 -6.254 8.623 13.781 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 -0.203 4.203 2 C -0.125 4.125 3 C -0.135 4.135 4 C -0.134 4.134 5 C -0.200 4.200 6 C 0.045 3.955 7 N -0.373 5.373 8 C 0.405 3.595 9 O -0.479 6.479 10 N -0.314 5.314 11 C 0.096 3.904 12 C -0.086 4.086 13 C -0.094 4.094 14 C 0.304 3.696 15 F -0.222 7.222 16 F -0.165 7.165 17 F -0.150 7.150 18 F -0.157 7.157 19 F -0.159 7.159 20 C -0.100 4.100 21 C -0.089 4.089 22 C 0.332 3.668 23 O -0.649 6.649 24 O -0.661 6.661 25 H 0.085 0.915 26 H 0.078 0.922 27 H 0.084 0.916 28 H 0.070 0.930 29 H 0.067 0.933 30 H 0.116 0.884 31 H 0.061 0.939 32 H 0.086 0.914 33 H 0.095 0.905 34 H 0.030 0.970 35 H 0.056 0.944 36 H 0.111 0.889 37 H 0.241 0.759 38 H 0.276 0.724 39 H 0.237 0.763 40 H 0.214 0.786 41 H 0.200 0.800 42 H 0.203 0.797 Dipole moment (debyes) X Y Z Total from point charges -8.927 -5.416 8.504 13.467 hybrid contribution 0.533 0.193 1.093 1.231 sum -8.395 -5.223 9.597 13.779 Atomic orbital electron populations 1.21875 0.93626 1.02364 1.02393 1.21197 0.96347 0.93565 1.01360 1.21810 0.98492 0.97529 0.95634 1.21321 1.01255 0.98111 0.92756 1.21718 0.99033 1.01304 0.97935 1.21042 0.98721 0.94269 0.81459 1.45160 1.54935 1.33013 1.04161 1.15926 0.80365 0.82448 0.80795 1.90905 1.43237 1.28071 1.85658 1.42420 1.58841 1.28549 1.01583 1.18047 0.92718 0.94465 0.85122 1.21383 1.00706 1.00875 0.85685 1.21682 0.94175 0.95005 0.98533 1.27656 0.97907 1.01014 0.43016 2.00000 1.36572 1.90773 1.94824 1.99920 1.59887 1.82970 1.73766 1.99917 1.49833 1.69146 1.96137 1.99919 1.31139 1.99952 1.84674 1.99916 1.20390 1.96753 1.98790 1.21599 1.01757 1.00323 0.86370 1.21536 0.98110 0.97908 0.91319 1.18770 0.88810 0.84636 0.74540 1.90581 1.72658 1.38440 1.63204 1.90607 1.72785 1.39255 1.63425 0.91499 0.92189 0.91645 0.93034 0.93291 0.88365 0.93872 0.91408 0.90539 0.97018 0.94377 0.88915 0.75852 0.72423 0.76266 0.78573 0.80000 0.79651 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 657. 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 -0.15 -3.33 9.21 71.98 0.66 -2.67 16 2 C -0.09 -2.86 3.75 30.59 0.11 -2.75 16 3 C -0.13 -5.22 0.26 -52.92 -0.01 -5.24 16 4 C -0.10 -3.42 4.56 30.59 0.14 -3.28 16 5 C -0.14 -5.00 9.31 71.98 0.67 -4.33 16 6 C 0.17 5.91 4.13 86.38 0.36 6.27 16 7 N -0.72 -21.59 5.01 -478.52 -2.40 -23.99 16 8 C 0.70 17.76 8.41 179.05 1.51 19.27 16 9 O -0.60 -18.06 13.78 -3.99 -0.06 -18.11 16 10 N -0.67 -9.61 5.34 -317.17 -1.69 -11.30 16 11 C 0.19 2.29 6.30 38.14 0.24 2.53 16 12 C -0.07 -0.40 9.97 22.39 0.22 -0.17 16 13 C -0.08 -0.77 8.61 22.25 0.19 -0.58 16 14 C 0.31 5.47 4.82 22.29 0.11 5.58 16 15 F -0.22 -8.89 16.66 44.97 0.75 -8.14 16 16 F -0.17 -5.43 15.30 44.97 0.69 -4.74 16 17 F -0.15 -4.42 15.30 44.97 0.69 -3.73 16 18 F -0.16 -4.86 15.31 44.97 0.69 -4.17 16 19 F -0.16 -4.93 15.30 44.97 0.69 -4.24 16 20 C -0.08 -1.22 8.61 22.25 0.19 -1.02 16 21 C -0.07 -0.95 8.69 22.39 0.19 -0.76 16 22 C 0.49 27.65 4.71 71.24 0.34 27.98 16 23 O -0.73 -45.13 16.88 19.05 0.32 -44.80 16 24 O -0.74 -48.57 17.67 19.05 0.34 -48.24 16 25 H 0.07 1.29 8.14 -2.39 -0.02 1.27 16 26 H 0.06 1.28 6.43 -2.39 -0.02 1.26 16 27 H 0.06 1.38 6.43 -2.39 -0.02 1.36 16 28 H 0.05 1.70 6.82 -2.39 -0.02 1.68 16 29 H 0.05 1.79 6.39 -2.39 -0.02 1.77 16 30 H 0.10 2.63 6.43 -2.39 -0.02 2.61 16 31 H 0.04 1.70 8.09 -2.39 -0.02 1.68 16 32 H 0.07 2.14 6.43 -2.38 -0.02 2.13 16 33 H 0.08 2.15 8.14 -2.39 -0.02 2.13 16 34 H 0.01 0.48 7.22 -2.39 -0.02 0.46 16 35 H 0.04 1.58 8.09 -2.39 -0.02 1.56 16 36 H 0.09 2.69 6.43 -2.39 -0.02 2.67 16 37 H 0.41 12.24 6.90 -92.71 -0.64 11.60 16 38 H 0.44 3.62 8.84 -92.71 -0.82 2.80 16 39 H 0.22 -0.39 8.06 -2.91 -0.02 -0.41 16 40 H 0.20 1.47 7.39 -2.91 -0.02 1.45 16 41 H 0.18 2.58 7.39 -2.91 -0.02 2.55 16 42 H 0.19 2.95 6.24 -2.91 -0.02 2.93 16 Total: -1.00 -92.31 357.74 3.19 -89.12 By element: Atomic # 1 Polarization: 43.28 SS G_CDS: -1.75 Total: 41.53 kcal Atomic # 6 Polarization: 35.89 SS G_CDS: 4.92 Total: 40.81 kcal Atomic # 7 Polarization: -31.20 SS G_CDS: -4.09 Total: -35.29 kcal Atomic # 8 Polarization: -111.76 SS G_CDS: 0.60 Total: -111.15 kcal Atomic # 9 Polarization: -28.52 SS G_CDS: 3.50 Total: -25.02 kcal Total: -92.31 3.19 -89.12 kcal The number of atoms in the molecule is 42 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. REAL300013477277.mol2 43 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 289.101 kcal (2) G-P(sol) polarization free energy of solvation -92.308 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 196.793 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.187 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -89.120 kcal (6) G-S(sol) free energy of system = (1) + (5) 199.981 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.74 seconds