Wall clock time and date at job start Tue Jan 14 2020 13:15:09 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 1.53005 * 1 3 3 C 1.50702 * 109.45936 * 2 1 4 4 O 1.21923 * 120.00083 * 59.99609 * 3 2 1 5 5 O 1.21918 * 120.00207 * 239.99735 * 3 2 1 6 6 C 1.53039 * 109.45868 * 119.95793 * 2 1 3 7 7 C 1.53193 * 109.31370 * 58.65508 * 6 2 1 8 8 N 1.46925 * 108.77474 * 54.63348 * 7 6 2 9 9 C 1.34776 * 120.63066 * 126.41338 * 8 7 6 10 10 O 1.21592 * 119.99889 * 354.75986 * 9 8 7 11 11 N 1.34779 * 120.00266 * 174.76616 * 9 8 7 12 12 C 1.39940 * 120.00329 * 185.30030 * 11 9 8 13 13 C 1.38842 * 120.07049 * 33.36258 * 12 11 9 14 14 C 1.38131 * 119.92989 * 179.97438 * 13 12 11 15 15 C 1.38253 * 120.07244 * 0.02562 * 14 13 12 16 16 C 1.38300 * 120.13911 * 0.02562 * 15 14 13 17 Xx 1.81006 * 119.96759 * 179.97438 * 16 15 14 18 17 F 8.90207 * 147.28621 * 282.09928 * 8 1 2 19 18 F 1.61003 * 89.99944 * 315.00219 * 17 16 15 20 19 F 1.60997 * 89.99913 * 134.99801 * 17 16 15 21 20 F 1.61008 * 89.99689 * 44.99991 * 17 16 15 22 21 F 1.60992 * 90.00080 * 224.99920 * 17 16 15 23 22 C 1.38089 * 120.07036 * 359.69841 * 16 15 14 24 23 C 1.46931 * 118.74156 * 306.39293 * 8 7 6 25 24 C 1.53035 * 109.46081 * 240.02809 * 2 1 3 26 25 H 1.09001 * 109.46966 * 179.97438 * 1 2 3 27 26 H 1.08996 * 109.47384 * 299.97639 * 1 2 3 28 27 H 1.09003 * 109.47064 * 59.97636 * 1 2 3 29 28 H 1.09003 * 109.49667 * 178.60986 * 6 2 1 30 29 H 1.09003 * 109.49747 * 298.70219 * 6 2 1 31 30 H 1.08994 * 109.58844 * 174.42034 * 7 6 2 32 31 H 1.09006 * 109.58776 * 294.84796 * 7 6 2 33 32 H 0.97006 * 119.99420 * 5.29743 * 11 9 8 34 33 H 1.08004 * 120.03657 * 359.95635 * 13 12 11 35 34 H 1.08009 * 119.96283 * 180.02562 * 14 13 12 36 35 H 1.08001 * 119.93043 * 179.97438 * 15 14 13 37 36 H 1.08000 * 120.03686 * 179.97438 * 23 16 15 38 37 H 1.08990 * 109.58589 * 173.38989 * 24 8 7 39 38 H 1.09003 * 109.58395 * 293.82318 * 24 8 7 40 39 H 1.08998 * 109.50130 * 61.29454 * 25 2 1 41 40 H 1.09003 * 109.49777 * 181.39482 * 25 2 1 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 1.5301 0.0000 0.0000 3 6 2.0321 1.4209 0.0000 4 8 1.7374 2.1716 0.9144 5 8 2.7330 1.8199 -0.9143 6 6 2.0399 -0.7206 1.2502 7 6 1.4996 -2.1540 1.2646 8 7 1.8625 -2.8089 0.0004 9 6 2.5156 -3.9878 0.0006 10 8 2.8942 -4.4730 1.0493 11 7 2.7493 -4.6290 -1.1617 12 6 3.3275 -5.9033 -1.1539 13 6 3.0523 -6.7858 -0.1180 14 6 3.6242 -8.0432 -0.1135 15 6 4.4703 -8.4231 -1.1388 16 6 4.7472 -7.5459 -2.1716 17 9 6.8422 -8.4946 -4.7030 18 9 6.8841 -8.6570 -2.4321 19 9 4.8282 -7.4389 -4.5903 20 9 5.1061 -9.4698 -3.5993 21 9 6.6061 -6.6260 -3.4232 22 6 4.1742 -6.2896 -2.1849 23 6 1.4996 -2.1543 -1.2640 24 6 2.0399 -0.7208 -1.2500 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3634 0.5134 0.8901 27 1 -0.3633 0.5142 -0.8898 28 1 3.1296 -0.7426 1.2384 29 1 1.6958 -0.1931 2.1399 30 1 1.9382 -2.7015 2.0988 31 1 0.4146 -2.1345 1.3676 32 1 2.5165 -4.2070 -2.0036 33 1 2.3920 -6.4895 0.6836 34 1 3.4102 -8.7303 0.6919 35 1 4.9165 -9.4066 -1.1328 36 1 4.3912 -5.6050 -2.9914 37 1 1.9383 -2.7020 -2.0980 38 1 0.4146 -2.1349 -1.3671 39 1 1.6958 -0.1937 -2.1398 40 1 3.1296 -0.7429 -1.2382 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 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 REAL300013493695.mol2 41 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 13:15:09 Heat of formation + Delta-G solvation = 218.368252 kcal Electronic energy + Delta-G solvation = -34620.689946 eV Core-core repulsion = 28830.290577 eV Total energy + Delta-G solvation = -5790.399369 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 39.93 seconds Orbital eigenvalues (eV) -44.32031 -44.18063 -44.11359 -44.01890 -43.46124 -42.41176 -41.06579 -40.03924 -38.20924 -36.35021 -34.94650 -34.59117 -32.55349 -32.17651 -30.97802 -28.69209 -26.36087 -24.64401 -24.24419 -23.84853 -22.20489 -20.77188 -20.15323 -18.81929 -18.36370 -17.86283 -17.25870 -16.89852 -16.40613 -16.26595 -16.09651 -15.76394 -15.51938 -15.41141 -15.19109 -15.15918 -14.93555 -14.80576 -14.69502 -14.52330 -14.23656 -14.09928 -14.09230 -13.97560 -13.93217 -13.83936 -13.64609 -13.55947 -13.54349 -13.34348 -13.23405 -13.15191 -12.87196 -12.59710 -12.23184 -12.21854 -12.05394 -11.84635 -11.61356 -11.43482 -11.34126 -11.24930 -10.74660 -10.32490 -10.22519 -10.06226 -9.69537 -9.23300 -5.19289 -4.73445 -3.13841 -0.65651 -0.48496 1.15730 1.65993 2.11363 2.42199 2.84130 3.07372 3.15035 3.31183 3.60448 3.67789 3.72666 3.80548 3.97145 4.06916 4.15243 4.24384 4.36039 4.37632 4.45215 4.57180 4.66204 4.70192 4.74210 4.81679 4.83162 4.90837 4.91294 4.95841 5.06522 5.20426 5.24800 5.25796 5.48914 5.55743 5.65181 6.52116 7.13205 8.09293 8.39504 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.018052 B = 0.002535 C = 0.002360 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1550.717348 B =11042.233956 C =11862.796410 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.117 4.117 2 C -0.123 4.123 3 C 0.472 3.528 4 O -0.742 6.742 5 O -0.742 6.742 6 C -0.105 4.105 7 C 0.143 3.857 8 N -0.610 5.610 9 C 0.713 3.287 10 O -0.590 6.590 11 N -0.670 5.670 12 C 0.234 3.766 13 C -0.101 4.101 14 C -0.003 4.003 15 C -0.120 4.120 16 C 0.352 3.648 17 F -0.221 7.221 18 F -0.151 7.151 19 F -0.168 7.168 20 F -0.151 7.151 21 F -0.170 7.170 22 C -0.160 4.160 23 C 0.115 3.885 24 C -0.099 4.099 25 H 0.099 0.901 26 H 0.041 0.959 27 H 0.041 0.959 28 H 0.032 0.968 29 H 0.065 0.935 30 H 0.099 0.901 31 H 0.102 0.898 32 H 0.428 0.572 33 H 0.184 0.816 34 H 0.234 0.766 35 H 0.194 0.806 36 H 0.179 0.821 37 H 0.107 0.893 38 H 0.109 0.891 39 H 0.066 0.934 40 H 0.035 0.965 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.918 -27.691 1.707 28.593 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 -0.174 4.174 2 C -0.125 4.125 3 C 0.312 3.688 4 O -0.661 6.661 5 O -0.661 6.661 6 C -0.143 4.143 7 C 0.021 3.979 8 N -0.345 5.345 9 C 0.415 3.585 10 O -0.469 6.469 11 N -0.321 5.321 12 C 0.136 3.864 13 C -0.120 4.120 14 C -0.021 4.021 15 C -0.138 4.138 16 C 0.346 3.654 17 F -0.221 7.221 18 F -0.150 7.150 19 F -0.167 7.167 20 F -0.150 7.150 21 F -0.169 7.169 22 C -0.181 4.181 23 C -0.007 4.007 24 C -0.137 4.137 25 H 0.117 0.883 26 H 0.061 0.939 27 H 0.060 0.940 28 H 0.051 0.949 29 H 0.084 0.916 30 H 0.118 0.882 31 H 0.120 0.880 32 H 0.270 0.730 33 H 0.201 0.799 34 H 0.251 0.749 35 H 0.211 0.789 36 H 0.197 0.803 37 H 0.125 0.875 38 H 0.127 0.873 39 H 0.084 0.916 40 H 0.054 0.946 Dipole moment (debyes) X Y Z Total from point charges -6.629 -27.487 2.504 28.386 hybrid contribution 1.407 1.018 -1.936 2.601 sum -5.222 -26.469 0.568 26.985 Atomic orbital electron populations 1.21656 0.91951 1.02766 1.01031 1.21369 0.98377 0.96187 0.96573 1.19378 0.78506 0.88787 0.82115 1.90558 1.68837 1.61707 1.44996 1.90560 1.49169 1.81372 1.45008 1.21654 0.99066 0.96315 0.97299 1.21590 1.01260 0.89913 0.85147 1.47376 1.58587 1.19676 1.08856 1.15656 0.78444 0.81032 0.83364 1.90930 1.56827 1.68303 1.30842 1.42792 1.62955 1.16217 1.10087 1.16988 0.90858 0.85752 0.92791 1.22165 0.99896 0.91898 0.98090 1.21877 0.90171 0.96278 0.93737 1.22269 0.99258 1.03195 0.89088 1.27150 0.82709 0.93117 0.62375 2.00000 1.99359 1.40732 1.82046 1.99920 1.96422 1.62156 1.56517 1.99920 1.84285 1.46232 1.86255 1.99917 1.95334 1.38236 1.81490 1.99921 1.98248 1.20744 1.97954 1.21178 0.98073 0.95035 1.03790 1.21996 1.02560 0.91356 0.84784 1.21549 0.99466 0.95480 0.97229 0.88292 0.93948 0.93985 0.94931 0.91606 0.88248 0.87996 0.72980 0.79912 0.74948 0.78920 0.80350 0.87482 0.87336 0.91568 0.94564 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 708. 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 -0.12 -3.99 7.62 71.98 0.55 -3.44 16 2 C -0.12 -5.19 0.68 -52.90 -0.04 -5.23 16 3 C 0.47 29.66 6.72 71.24 0.48 30.13 16 4 O -0.74 -52.15 17.64 19.05 0.34 -51.81 16 5 O -0.74 -52.09 16.88 19.06 0.32 -51.77 16 6 C -0.10 -3.86 4.82 30.67 0.15 -3.71 16 7 C 0.14 3.43 5.97 86.36 0.52 3.95 16 8 N -0.61 -12.55 2.97 -836.88 -2.49 -15.04 16 9 C 0.71 13.25 8.04 179.05 1.44 14.69 16 10 O -0.59 -13.45 13.45 -4.00 -0.05 -13.50 16 11 N -0.67 -7.83 5.25 -317.17 -1.67 -9.50 16 12 C 0.23 2.33 6.28 38.15 0.24 2.57 16 13 C -0.10 -0.56 8.66 22.39 0.19 -0.37 16 14 C 0.00 0.00 10.04 22.25 0.22 0.22 16 15 C -0.12 -0.76 8.62 22.29 0.19 -0.57 16 16 C 0.35 5.37 4.82 22.25 0.11 5.48 16 17 F -0.22 -8.73 16.66 44.97 0.75 -7.98 16 18 F -0.15 -4.37 15.31 44.97 0.69 -3.68 16 19 F -0.17 -5.06 15.30 44.97 0.69 -4.37 16 20 F -0.15 -4.15 15.31 44.97 0.69 -3.46 16 21 F -0.17 -5.48 15.32 44.97 0.69 -4.79 16 22 C -0.16 -2.01 8.53 22.39 0.19 -1.82 16 23 C 0.12 2.18 5.92 86.36 0.51 2.70 16 24 C -0.10 -3.41 4.19 30.67 0.13 -3.28 16 25 H 0.10 2.25 4.98 -2.39 -0.01 2.24 16 26 H 0.04 1.58 8.09 -2.39 -0.02 1.56 16 27 H 0.04 1.46 8.14 -2.39 -0.02 1.44 16 28 H 0.03 1.33 8.14 -2.39 -0.02 1.31 16 29 H 0.07 2.60 8.06 -2.39 -0.02 2.58 16 30 H 0.10 2.32 6.99 -2.39 -0.02 2.30 16 31 H 0.10 1.93 6.69 -2.38 -0.02 1.91 16 32 H 0.43 3.16 6.30 -92.70 -0.58 2.58 16 33 H 0.18 1.11 6.42 -2.91 -0.02 1.09 16 34 H 0.23 -2.15 8.06 -2.91 -0.02 -2.18 16 35 H 0.19 0.77 7.39 -2.91 -0.02 0.75 16 36 H 0.18 2.35 7.39 -2.91 -0.02 2.33 16 37 H 0.11 1.22 5.64 -2.39 -0.01 1.20 16 38 H 0.11 1.54 6.69 -2.39 -0.02 1.52 16 39 H 0.07 2.42 8.07 -2.39 -0.02 2.40 16 40 H 0.04 1.43 8.13 -2.39 -0.02 1.41 16 Total: -1.00 -104.08 340.19 3.97 -100.10 By element: Atomic # 1 Polarization: 25.32 SS G_CDS: -0.86 Total: 24.46 kcal Atomic # 6 Polarization: 36.45 SS G_CDS: 4.88 Total: 41.33 kcal Atomic # 7 Polarization: -20.38 SS G_CDS: -4.15 Total: -24.53 kcal Atomic # 8 Polarization: -117.68 SS G_CDS: 0.60 Total: -117.07 kcal Atomic # 9 Polarization: -27.79 SS G_CDS: 3.50 Total: -24.29 kcal Total: -104.08 3.97 -100.10 kcal The number of atoms in the molecule is 40 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. REAL300013493695.mol2 41 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 318.473 kcal (2) G-P(sol) polarization free energy of solvation -104.080 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 214.394 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.975 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.105 kcal (6) G-S(sol) free energy of system = (1) + (5) 218.368 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.93 seconds