Wall clock time and date at job start Mon Jan 13 2020 17:47:36 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 O 2 2 C 1.21571 * 1 3 3 N 1.34776 * 119.99737 * 2 1 4 4 C 1.39858 * 120.00557 * 355.36306 * 3 2 1 5 5 C 1.38939 * 120.01537 * 35.35702 * 4 3 2 6 6 C 1.38205 * 120.16328 * 180.02562 * 5 4 3 7 7 C 1.38058 * 120.19180 * 359.97438 * 6 5 4 8 8 C 1.39350 * 120.02902 * 359.97438 * 7 6 5 9 9 C 1.48488 * 120.08281 * 180.02562 * 8 7 6 10 10 N 1.32846 * 126.65890 * 180.31013 * 9 8 7 11 11 N 1.28936 * 107.55100 * 180.02562 * 10 9 8 12 12 N 1.28737 * 109.10562 * 359.97438 * 11 10 9 13 13 N 1.28930 * 109.10791 * 359.73313 * 12 11 10 14 14 C 1.38719 * 120.01383 * 215.08706 * 4 3 2 15 15 C 1.47807 * 119.99983 * 179.71997 * 2 1 3 16 16 C 1.39590 * 120.14966 * 180.27463 * 15 2 1 17 17 C 1.37944 * 119.85291 * 180.02562 * 16 15 2 18 18 C 1.38363 * 120.15187 * 0.02562 * 17 16 15 19 Xx 1.80991 * 119.85616 * 179.97438 * 18 17 16 20 19 F 7.66735 * 119.99857 * 179.73933 * 2 1 3 21 20 F 1.61001 * 90.00214 * 135.00214 * 19 18 17 22 21 F 1.60998 * 90.00097 * 315.00093 * 19 18 17 23 22 F 1.60996 * 90.00406 * 225.00195 * 19 18 17 24 23 F 1.60999 * 90.00078 * 45.00098 * 19 18 17 25 24 C 1.38360 * 120.28924 * 359.95900 * 18 17 16 26 25 C 1.37955 * 120.15005 * 359.76724 * 25 18 17 27 26 H 0.97005 * 119.99480 * 175.35752 * 3 2 1 28 27 H 1.07997 * 119.91564 * 359.97438 * 5 4 3 29 28 H 1.08000 * 119.90707 * 179.97438 * 6 5 4 30 29 H 1.08000 * 119.98643 * 179.97438 * 7 6 5 31 30 H 1.08001 * 120.09666 * 0.22963 * 14 4 3 32 31 H 1.08000 * 120.06950 * 359.97438 * 16 15 2 33 32 H 1.08008 * 119.92669 * 180.02562 * 17 16 15 34 33 H 1.08007 * 119.92328 * 179.97438 * 25 18 17 35 34 H 1.07997 * 120.07765 * 179.97438 * 26 25 18 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 1.2157 0.0000 0.0000 3 7 1.8895 1.1672 0.0000 4 6 1.1937 2.3765 -0.0979 5 6 -0.0491 2.5142 0.5077 6 6 -0.7396 3.7076 0.4124 7 6 -0.1981 4.7694 -0.2844 8 6 1.0484 4.6404 -0.8939 9 6 1.6322 5.7817 -1.6431 10 7 2.8004 5.8010 -2.2754 11 7 2.9405 6.9715 -2.7978 12 7 1.9059 7.6845 -2.5176 13 7 1.0850 6.9799 -1.8163 14 6 1.7467 3.4407 -0.7949 15 6 1.9547 -1.2800 0.0063 16 6 3.3506 -1.2837 0.0121 17 6 4.0342 -2.4818 0.0173 18 6 3.3393 -3.6784 0.0164 19 9 5.0492 -6.6401 0.0302 20 9 3.2536 -5.8133 1.1578 21 9 5.2349 -4.6784 -1.1126 22 9 3.2632 -5.8169 -1.1190 23 9 5.2254 -4.6748 1.1643 24 6 1.9557 -3.6819 0.0110 25 6 1.2598 -2.4907 0.0113 26 1 2.8572 1.1686 0.0680 27 1 -0.4770 1.6864 1.0535 28 1 -1.7056 3.8100 0.8844 29 1 -0.7407 5.7003 -0.3570 30 1 2.7130 3.3361 -1.2659 31 1 3.8942 -0.3504 0.0116 32 1 5.1142 -2.4860 0.0223 33 1 1.4193 -4.6193 0.0098 34 1 0.1799 -2.4948 0.0067 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300019645451.mol2 35 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 17:47:36 Heat of formation + Delta-G solvation = 420.933655 kcal Electronic energy + Delta-G solvation = -31803.034276 eV Core-core repulsion = 26132.449989 eV Total energy + Delta-G solvation = -5670.584287 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 358.077 amu Computer time = 32.52 seconds Orbital eigenvalues (eV) -44.36075 -44.21577 -44.16734 -44.07458 -43.52077 -43.37852 -42.15193 -40.65673 -39.26102 -36.16736 -33.48865 -33.10993 -32.96653 -32.77821 -30.79618 -29.90274 -25.61786 -24.69327 -24.51533 -23.65840 -22.44054 -22.33146 -21.11345 -19.74377 -18.46441 -17.49682 -16.95838 -16.65610 -16.52950 -16.43309 -16.41850 -15.95186 -15.48736 -15.46700 -15.25638 -15.09231 -15.05638 -14.72883 -14.61807 -14.21902 -14.18578 -14.14173 -14.13632 -14.08726 -13.94210 -13.88062 -13.82114 -13.59162 -13.58633 -12.94927 -12.88377 -12.72275 -12.27567 -12.25261 -11.90890 -11.63921 -11.42634 -11.37535 -11.18294 -10.98563 -10.90601 -10.80899 -10.80015 -10.67881 -9.42336 -9.01718 -5.23391 -4.77330 -3.24768 -1.24279 -0.54115 0.17245 0.34740 1.18753 1.64060 2.05156 2.05328 2.23753 2.56945 2.87652 2.99565 3.07098 3.27560 3.33711 3.45588 3.99537 4.02888 4.15812 4.22542 4.26727 4.37308 4.38976 4.43264 4.53821 4.65004 4.79035 4.93629 4.96260 5.25639 5.29716 5.48184 5.52991 5.78294 5.84455 6.02649 6.17205 6.23974 6.84456 8.90263 Molecular weight = 358.08amu Principal moments of inertia in cm(-1) A = 0.019292 B = 0.002019 C = 0.001884 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1451.018247 B =13862.053696 C =14860.045582 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.527 6.527 2 C 0.568 3.432 3 N -0.646 5.646 4 C 0.143 3.857 5 C -0.116 4.116 6 C -0.094 4.094 7 C -0.117 4.117 8 C 0.014 3.986 9 C 0.091 3.909 10 N -0.387 5.387 11 N -0.213 5.213 12 N -0.214 5.214 13 N -0.393 5.393 14 C -0.117 4.117 15 C -0.110 4.110 16 C -0.004 4.004 17 C -0.108 4.108 18 C 0.356 3.644 19 F -0.214 7.214 20 F -0.159 7.159 21 F -0.158 7.158 22 F -0.160 7.160 23 F -0.158 7.158 24 C -0.108 4.108 25 C 0.017 3.983 26 H 0.429 0.571 27 H 0.156 0.844 28 H 0.159 0.841 29 H 0.116 0.884 30 H 0.133 0.867 31 H 0.217 0.783 32 H 0.199 0.801 33 H 0.196 0.804 34 H 0.209 0.791 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.905 -22.841 10.786 25.426 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 -0.404 6.404 2 C 0.356 3.644 3 N -0.293 5.293 4 C 0.050 3.950 5 C -0.136 4.136 6 C -0.112 4.112 7 C -0.138 4.138 8 C 0.010 3.990 9 C -0.189 4.189 10 N -0.251 5.251 11 N -0.204 5.204 12 N -0.206 5.206 13 N -0.257 5.257 14 C -0.140 4.140 15 C -0.113 4.113 16 C -0.021 4.021 17 C -0.125 4.125 18 C 0.351 3.649 19 F -0.214 7.214 20 F -0.158 7.158 21 F -0.157 7.157 22 F -0.159 7.159 23 F -0.157 7.157 24 C -0.126 4.126 25 C -0.001 4.001 26 H 0.270 0.730 27 H 0.173 0.827 28 H 0.176 0.824 29 H 0.134 0.866 30 H 0.151 0.849 31 H 0.233 0.767 32 H 0.216 0.784 33 H 0.213 0.787 34 H 0.226 0.774 Dipole moment (debyes) X Y Z Total from point charges -3.284 -21.932 10.168 24.396 hybrid contribution 1.189 -1.380 -0.012 1.822 sum -2.094 -23.312 10.156 25.514 Atomic orbital electron populations 1.90871 1.14018 1.87051 1.48443 1.17991 0.86972 0.83112 0.76325 1.43113 1.11768 1.02902 1.71506 1.17261 0.94141 0.85335 0.98312 1.21443 0.94222 0.98409 0.99546 1.21209 1.00798 0.91326 0.97868 1.21261 0.94252 1.00207 0.98098 1.17477 0.94805 0.89878 0.96820 1.24578 0.93281 0.95364 1.05652 1.74751 1.18900 1.16335 1.15119 1.77869 1.21044 0.98753 1.22746 1.77890 0.99931 1.27006 1.15724 1.74797 1.28213 1.04097 1.18578 1.20803 1.01426 0.91758 0.99984 1.20291 0.94252 0.93719 1.03023 1.21916 0.91674 0.95428 0.93101 1.21889 1.06368 0.83837 1.00395 1.27960 0.80241 0.46998 1.09726 2.00000 1.41293 1.80118 1.99999 1.99919 1.29432 1.92051 1.94402 1.99920 1.58454 1.62992 1.94336 1.99919 1.29837 1.91948 1.94150 1.99919 1.58746 1.62844 1.94151 1.21878 0.87338 1.02656 1.00678 1.21658 1.02460 0.84377 0.91560 0.73027 0.82670 0.82355 0.86552 0.84941 0.76686 0.78448 0.78685 0.77444 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 604. 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 -0.53 -8.74 13.79 -3.94 -0.05 -8.80 16 2 C 0.57 5.56 7.61 86.78 0.66 6.22 16 3 N -0.65 -7.24 5.28 -306.20 -1.62 -8.85 16 4 C 0.14 3.14 6.29 38.14 0.24 3.38 16 5 C -0.12 -2.55 8.69 22.43 0.19 -2.35 16 6 C -0.09 -2.31 10.03 22.22 0.22 -2.09 16 7 C -0.12 -4.01 9.70 22.49 0.22 -3.79 16 8 C 0.01 0.57 5.87 -20.05 -0.12 0.45 16 9 C 0.09 4.82 7.93 137.44 1.09 5.91 16 10 N -0.39 -21.95 12.15 -52.22 -0.63 -22.58 16 11 N -0.21 -13.01 13.46 37.02 0.50 -12.51 16 12 N -0.21 -13.24 13.45 37.02 0.50 -12.74 16 13 N -0.39 -22.92 12.15 -52.22 -0.63 -23.55 16 14 C -0.12 -3.61 9.62 22.61 0.22 -3.39 16 15 C -0.11 -0.24 5.87 -20.09 -0.12 -0.36 16 16 C 0.00 0.01 9.54 22.53 0.21 0.22 16 17 C -0.11 -0.29 8.60 22.23 0.19 -0.10 16 18 C 0.36 3.30 4.83 22.33 0.11 3.41 16 19 F -0.21 -7.49 16.66 44.97 0.75 -6.74 16 20 F -0.16 -3.87 15.29 44.97 0.69 -3.19 16 21 F -0.16 -3.93 15.30 44.97 0.69 -3.24 16 22 F -0.16 -3.97 15.30 44.97 0.69 -3.28 16 23 F -0.16 -3.82 15.29 44.97 0.69 -3.13 16 24 C -0.11 -0.41 8.60 22.23 0.19 -0.22 16 25 C 0.02 0.01 9.60 22.53 0.22 0.23 16 26 H 0.43 1.46 6.87 -92.70 -0.64 0.82 16 27 H 0.16 2.89 6.23 -2.91 -0.02 2.88 16 28 H 0.16 2.84 8.06 -2.91 -0.02 2.82 16 29 H 0.12 4.25 7.88 -2.91 -0.02 4.23 16 30 H 0.13 4.02 7.88 -2.91 -0.02 4.00 16 31 H 0.22 -1.91 6.41 -2.91 -0.02 -1.92 16 32 H 0.20 0.27 7.38 -2.91 -0.02 0.25 16 33 H 0.20 0.50 7.38 -2.91 -0.02 0.48 16 34 H 0.21 -0.38 7.65 -2.91 -0.02 -0.41 16 Total: -1.00 -92.23 326.64 4.28 -87.96 By element: Atomic # 1 Polarization: 13.94 SS G_CDS: -0.81 Total: 13.13 kcal Atomic # 6 Polarization: 4.00 SS G_CDS: 3.53 Total: 7.53 kcal Atomic # 7 Polarization: -78.35 SS G_CDS: -1.89 Total: -80.24 kcal Atomic # 8 Polarization: -8.74 SS G_CDS: -0.05 Total: -8.80 kcal Atomic # 9 Polarization: -23.08 SS G_CDS: 3.50 Total: -19.58 kcal Total: -92.23 4.28 -87.96 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. REAL300019645451.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 508.889 kcal (2) G-P(sol) polarization free energy of solvation -92.234 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 416.655 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.279 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -87.955 kcal (6) G-S(sol) free energy of system = (1) + (5) 420.934 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.52 seconds