Wall clock time and date at job start Mon Jan 13 2020 21:34:22 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 1.46500 * 1 3 3 C 1.46497 * 120.00219 * 2 1 4 4 C 1.50696 * 109.47359 * 89.99729 * 3 2 1 5 5 C 1.38215 * 120.00286 * 270.27667 * 4 3 2 6 6 C 1.38257 * 120.00469 * 179.97438 * 5 4 3 7 7 C 1.38222 * 119.99809 * 359.97438 * 6 5 4 8 8 C 1.38259 * 119.99769 * 359.97187 * 7 6 5 9 Xx 1.80998 * 119.99932 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05847 * 81.64499 * 2 1 3 11 10 F 1.61003 * 90.00092 * 315.00508 * 9 8 7 12 11 F 1.61001 * 90.00133 * 135.00239 * 9 8 7 13 12 F 1.61008 * 89.99657 * 45.00257 * 9 8 7 14 13 F 1.60994 * 90.00234 * 225.00632 * 9 8 7 15 14 C 1.38220 * 119.99941 * 359.81941 * 8 7 6 16 15 C 1.34777 * 120.00011 * 179.97438 * 2 1 3 17 16 O 1.21286 * 119.99959 * 185.23863 * 16 2 1 18 17 C 1.50700 * 120.00264 * 5.24266 * 16 2 1 19 18 C 1.54896 * 129.08633 * 54.16836 * 18 16 2 20 19 C 1.54895 * 78.60167 * 180.45634 * 19 18 16 21 20 C 1.50694 * 129.09012 * 179.54742 * 20 19 18 22 21 O 1.21917 * 120.00343 * 150.00174 * 21 20 19 23 22 O 1.21927 * 120.00073 * 329.99751 * 21 20 19 24 23 C 1.54412 * 129.01484 * 174.10512 * 18 16 2 25 24 C 1.54891 * 129.08956 * 294.05247 * 18 16 2 26 25 H 1.08999 * 109.47263 * 95.33804 * 1 2 3 27 26 H 1.09004 * 109.46926 * 215.33384 * 1 2 3 28 27 H 1.09001 * 109.47184 * 335.33166 * 1 2 3 29 28 H 1.08991 * 109.47389 * 210.00013 * 3 2 1 30 29 H 1.09002 * 109.47058 * 330.00174 * 3 2 1 31 30 H 1.08004 * 119.99651 * 359.97438 * 5 4 3 32 31 H 1.08001 * 120.00301 * 179.97438 * 6 5 4 33 32 H 1.07998 * 119.99869 * 179.97438 * 7 6 5 34 33 H 1.08001 * 119.99820 * 179.97438 * 15 8 7 35 34 H 1.08994 * 114.97944 * 292.86922 * 19 18 16 36 35 H 1.09000 * 114.97307 * 68.04553 * 19 18 16 37 36 H 1.08995 * 115.83391 * 292.18770 * 24 18 16 38 37 H 1.08996 * 114.54983 * 67.80135 * 24 18 16 39 38 H 1.09005 * 116.23152 * 291.91190 * 25 18 16 40 39 H 1.08997 * 113.72708 * 67.07965 * 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 1.4650 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4487 1.7038 1.4208 5 6 1.5246 2.4971 2.0742 6 6 1.7547 2.8959 3.3779 7 6 2.9088 2.5007 4.0279 8 6 3.8326 1.7062 3.3746 9 9 6.6898 0.7316 4.9818 10 9 5.5471 2.6887 4.7759 11 9 5.1412 -0.3101 3.6754 12 9 4.4819 0.8252 5.5357 13 9 6.2062 1.5534 2.9156 14 6 3.6004 1.3040 2.0728 15 6 2.1389 -1.1672 0.0005 16 8 3.3479 -1.1693 0.0964 17 6 1.3902 -2.4697 -0.1181 18 6 0.3738 -2.9170 -1.1981 19 6 0.4030 -4.1585 -0.2722 20 6 -0.3643 -5.4500 -0.3901 21 8 0.1168 -6.4861 0.0359 22 8 -1.4665 -5.4589 -0.9115 23 6 1.9484 -3.9021 -0.2626 24 6 0.3946 -3.1179 0.8757 25 1 -0.3634 -0.0956 -1.0232 26 1 -0.3633 -0.8384 0.5944 27 1 -0.3633 0.9339 0.4289 28 1 3.1499 1.1384 -0.5138 29 1 1.6084 2.0284 -0.5138 30 1 0.6227 2.8055 1.5664 31 1 1.0328 3.5161 3.8883 32 1 3.0887 2.8125 5.0461 33 1 4.3223 0.6837 1.5624 34 1 -0.5671 -2.3668 -1.2006 35 1 0.7960 -3.0732 -2.1908 36 1 2.4563 -4.1214 -1.2017 37 1 2.4705 -4.2756 0.6182 38 1 0.8147 -3.4691 1.8183 39 1 -0.5371 -2.5635 0.9875 RHF calculation, no. of doubly occupied orbitals= 67 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009700709.mol2 40 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 21:34:22 Heat of formation + Delta-G solvation = 306.742169 kcal Electronic energy + Delta-G solvation = -34224.462043 eV Core-core repulsion = 28530.632244 eV Total energy + Delta-G solvation = -5693.829799 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.111 amu Computer time = 24.47 seconds Orbital eigenvalues (eV) -44.40114 -44.26222 -44.20694 -44.11805 -43.54400 -43.20306 -41.37476 -40.08974 -38.99254 -36.88026 -34.95769 -33.50423 -32.38137 -28.95633 -27.93495 -26.85053 -26.67045 -26.14862 -23.96429 -23.38947 -22.13560 -19.71301 -19.01989 -18.29578 -17.85329 -17.49371 -16.98155 -16.79251 -15.95922 -15.90007 -15.76390 -15.64718 -15.30044 -15.25101 -15.19186 -15.15197 -14.99206 -14.82883 -14.65877 -14.25285 -14.19178 -14.18818 -14.04403 -14.01900 -13.91679 -13.83735 -13.64033 -13.61025 -13.36152 -13.31180 -12.87923 -12.73872 -12.36072 -12.34464 -12.30071 -12.22230 -11.95342 -11.42612 -11.34346 -11.30404 -11.14518 -10.72145 -10.61266 -10.46333 -10.36363 -9.86549 -9.64767 -5.27787 -4.82167 -3.03842 -0.65507 -0.47242 1.22520 1.67230 2.15284 2.66091 2.71632 2.98191 2.99939 3.33453 3.40562 3.46937 3.49282 3.49969 3.55158 3.70089 3.90731 4.00755 4.20822 4.30594 4.36024 4.42578 4.48041 4.51233 4.59466 4.64973 4.68705 4.74338 4.78555 4.84030 4.88636 4.91742 4.95244 5.15579 5.20162 5.24967 5.46617 6.11328 6.96706 7.89739 8.29516 Molecular weight = 352.11amu Principal moments of inertia in cm(-1) A = 0.014025 B = 0.003178 C = 0.002880 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1995.952512 B = 8809.414808 C = 9719.943800 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.055 3.945 2 N -0.597 5.597 3 C 0.150 3.850 4 C -0.051 4.051 5 C -0.057 4.057 6 C -0.031 4.031 7 C -0.111 4.111 8 C 0.314 3.686 9 F -0.223 7.223 10 F -0.152 7.152 11 F -0.167 7.167 12 F -0.161 7.161 13 F -0.167 7.167 14 C -0.116 4.116 15 C 0.581 3.419 16 O -0.564 6.564 17 C -0.138 4.138 18 C -0.062 4.062 19 C -0.211 4.211 20 C 0.525 3.475 21 O -0.734 6.734 22 O -0.721 6.721 23 C -0.096 4.096 24 C -0.069 4.069 25 H 0.075 0.925 26 H 0.063 0.937 27 H 0.131 0.869 28 H 0.085 0.915 29 H 0.174 0.826 30 H 0.228 0.772 31 H 0.235 0.765 32 H 0.185 0.815 33 H 0.148 0.852 34 H 0.107 0.893 35 H 0.072 0.928 36 H 0.068 0.932 37 H 0.056 0.944 38 H 0.066 0.934 39 H 0.110 0.890 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.796 35.193 3.029 35.526 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 -0.085 4.085 2 N -0.328 5.328 3 C 0.029 3.971 4 C -0.053 4.053 5 C -0.074 4.074 6 C -0.047 4.047 7 C -0.128 4.128 8 C 0.310 3.690 9 F -0.223 7.223 10 F -0.151 7.151 11 F -0.165 7.165 12 F -0.160 7.160 13 F -0.166 7.166 14 C -0.134 4.134 15 C 0.369 3.631 16 O -0.443 6.443 17 C -0.141 4.141 18 C -0.100 4.100 19 C -0.214 4.214 20 C 0.363 3.637 21 O -0.652 6.652 22 O -0.638 6.638 23 C -0.134 4.134 24 C -0.107 4.107 25 H 0.094 0.906 26 H 0.082 0.918 27 H 0.150 0.850 28 H 0.104 0.896 29 H 0.192 0.808 30 H 0.244 0.756 31 H 0.251 0.749 32 H 0.202 0.798 33 H 0.165 0.835 34 H 0.125 0.875 35 H 0.090 0.910 36 H 0.087 0.913 37 H 0.075 0.925 38 H 0.085 0.915 39 H 0.128 0.872 Dipole moment (debyes) X Y Z Total from point charges -3.421 34.864 2.994 35.159 hybrid contribution 2.356 -1.725 0.862 3.044 sum -1.066 33.139 3.856 33.380 Atomic orbital electron populations 1.22484 0.75908 1.06043 1.04098 1.47774 1.08887 1.03741 1.72382 1.20920 1.00508 0.85943 0.89760 1.20834 0.88716 0.97550 0.98186 1.22454 0.99447 0.91472 0.94067 1.22266 0.90743 0.97674 0.94024 1.22411 0.89390 0.95788 1.05255 1.27963 0.54455 1.02478 0.84133 2.00000 1.95672 1.81530 1.45106 1.99916 1.89294 1.55086 1.70813 1.99926 1.98941 1.70380 1.47300 1.99916 1.73505 1.90538 1.51998 1.99923 1.95433 1.96698 1.24550 1.21940 0.99961 1.01387 0.90134 1.18676 0.85826 0.83816 0.74831 1.90705 1.15581 1.87499 1.50503 1.23729 0.97318 0.92363 1.00677 1.23837 0.97655 0.92899 0.95567 1.25729 0.97205 0.97281 1.01141 1.17567 0.83535 0.85661 0.76907 1.90594 1.76143 1.37795 1.60659 1.90570 1.27096 1.90303 1.55845 1.24103 0.94911 0.93412 1.00954 1.23930 0.98241 0.93578 0.94914 0.90613 0.91801 0.85049 0.89649 0.80843 0.75581 0.74889 0.79781 0.83482 0.87466 0.90982 0.91327 0.92541 0.91537 0.87202 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 438. 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 0.31 9.26 127.77 1.18 1.49 16 2 N -0.60 -7.49 2.86 -851.14 -2.43 -9.92 16 3 C 0.15 0.76 5.47 85.63 0.47 1.23 16 4 C -0.05 -0.26 5.46 -19.87 -0.11 -0.37 16 5 C -0.06 0.33 9.70 22.27 0.22 0.54 16 6 C -0.03 0.16 10.05 22.27 0.22 0.38 16 7 C -0.11 -0.76 8.62 22.27 0.19 -0.57 16 8 C 0.31 5.91 4.82 22.27 0.11 6.02 16 9 F -0.22 -10.03 16.66 44.97 0.75 -9.28 16 10 F -0.15 -4.79 15.31 44.97 0.69 -4.10 16 11 F -0.17 -6.82 15.31 44.97 0.69 -6.13 16 12 F -0.16 -5.47 15.32 44.97 0.69 -4.78 16 13 F -0.17 -6.14 15.31 44.97 0.69 -5.45 16 14 C -0.12 -1.95 8.13 22.27 0.18 -1.77 16 15 C 0.58 15.29 7.76 87.66 0.68 15.97 16 16 O -0.56 -19.29 15.92 -3.05 -0.05 -19.34 16 17 C -0.14 -4.44 2.43 -63.68 -0.15 -4.59 16 18 C -0.06 -2.15 7.35 31.08 0.23 -1.92 16 19 C -0.21 -10.20 3.58 -62.87 -0.22 -10.43 16 20 C 0.52 34.75 8.17 71.23 0.58 35.34 16 21 O -0.73 -54.48 18.00 19.07 0.34 -54.14 16 22 O -0.72 -50.86 18.00 19.03 0.34 -50.52 16 23 C -0.10 -4.15 7.89 31.40 0.25 -3.90 16 24 C -0.07 -2.47 7.26 31.10 0.23 -2.25 16 25 H 0.08 0.39 7.85 -2.39 -0.02 0.38 16 26 H 0.06 0.68 4.90 -2.38 -0.01 0.67 16 27 H 0.13 -0.76 8.03 -2.39 -0.02 -0.78 16 28 H 0.09 0.90 7.44 -2.39 -0.02 0.88 16 29 H 0.17 -1.17 8.02 -2.39 -0.02 -1.19 16 30 H 0.23 -3.80 8.06 -2.91 -0.02 -3.82 16 31 H 0.23 -3.55 8.06 -2.91 -0.02 -3.57 16 32 H 0.19 1.09 7.40 -2.91 -0.02 1.07 16 33 H 0.15 3.72 6.73 -2.91 -0.02 3.70 16 34 H 0.11 3.00 7.06 -2.39 -0.02 2.98 16 35 H 0.07 2.47 7.93 -2.39 -0.02 2.45 16 36 H 0.07 2.92 7.95 -2.39 -0.02 2.90 16 37 H 0.06 2.56 7.93 -2.39 -0.02 2.54 16 38 H 0.07 2.49 7.95 -2.38 -0.02 2.47 16 39 H 0.11 3.08 6.21 -2.39 -0.01 3.06 16 Total: -1.00 -120.22 350.15 5.48 -114.75 By element: Atomic # 1 Polarization: 14.02 SS G_CDS: -0.28 Total: 13.74 kcal Atomic # 6 Polarization: 31.12 SS G_CDS: 4.05 Total: 35.17 kcal Atomic # 7 Polarization: -7.49 SS G_CDS: -2.43 Total: -9.92 kcal Atomic # 8 Polarization: -124.64 SS G_CDS: 0.64 Total: -124.00 kcal Atomic # 9 Polarization: -33.24 SS G_CDS: 3.50 Total: -29.74 kcal Total: -120.22 5.48 -114.75 kcal The number of atoms in the molecule is 39 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. REAL300009700709.mol2 40 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 421.490 kcal (2) G-P(sol) polarization free energy of solvation -120.224 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 301.267 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.476 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -114.748 kcal (6) G-S(sol) free energy of system = (1) + (5) 306.742 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.47 seconds