Wall clock time and date at job start Tue Jan 14 2020 14:13:23 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 1.52999 * 109.47200 * 2 1 4 4 C 1.53001 * 109.47089 * 184.99712 * 3 2 1 5 5 C 1.50701 * 109.47196 * 179.97438 * 4 3 2 6 6 O 1.21924 * 119.99904 * 0.02562 * 5 4 3 7 7 O 1.21918 * 120.00009 * 179.97438 * 5 4 3 8 8 N 1.46499 * 109.46772 * 120.00358 * 2 1 3 9 9 C 1.34775 * 120.00031 * 85.00250 * 8 2 1 10 10 O 1.21588 * 119.99993 * 359.97438 * 9 8 2 11 11 N 1.34777 * 119.99687 * 179.97438 * 9 8 2 12 12 C 1.39947 * 119.99420 * 175.36294 * 11 9 8 13 13 C 1.38837 * 120.07216 * 35.34643 * 12 11 9 14 14 C 1.38143 * 119.93018 * 179.97438 * 13 12 11 15 15 C 1.38254 * 120.06869 * 0.02562 * 14 13 12 16 16 C 1.38303 * 120.14281 * 359.97438 * 15 14 13 17 Xx 1.80995 * 119.96773 * 179.97438 * 16 15 14 18 17 F 8.83830 * 119.59236 * 207.26975 * 8 1 2 19 18 F 1.60995 * 90.00034 * 315.00114 * 17 16 15 20 19 F 1.61002 * 90.00144 * 135.00266 * 17 16 15 21 20 F 1.61000 * 90.00067 * 45.00082 * 17 16 15 22 21 F 1.61004 * 90.00302 * 225.00400 * 17 16 15 23 22 C 1.38095 * 120.07010 * 359.70487 * 16 15 14 24 23 H 1.09000 * 109.46854 * 299.99854 * 1 2 3 25 24 H 1.09002 * 109.47034 * 59.99314 * 1 2 3 26 25 H 1.09001 * 109.47045 * 179.97438 * 1 2 3 27 26 H 1.09000 * 109.46854 * 240.00146 * 2 1 3 28 27 H 1.08999 * 109.47387 * 305.00342 * 3 2 1 29 28 H 1.09006 * 109.46874 * 65.00292 * 3 2 1 30 29 H 1.08999 * 109.47520 * 300.00548 * 4 3 2 31 30 H 1.09006 * 109.46789 * 60.00527 * 4 3 2 32 31 H 0.97004 * 119.99985 * 264.99695 * 8 2 1 33 32 H 0.96996 * 120.00262 * 355.36107 * 11 9 8 34 33 H 1.08002 * 120.03906 * 359.94386 * 13 12 11 35 34 H 1.07997 * 119.96623 * 179.97438 * 14 13 12 36 35 H 1.08003 * 119.93494 * 179.97438 * 15 14 13 37 36 H 1.07994 * 120.03895 * 180.02562 * 23 16 15 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 2.0401 1.4425 0.0000 4 6 3.5649 1.4443 -0.1257 5 6 4.0672 2.8651 -0.1263 6 8 3.2787 3.7905 -0.0343 7 8 5.2621 3.0892 -0.2179 8 7 2.0183 -0.6907 1.1961 9 6 2.1470 -2.0323 1.1943 10 8 1.8575 -2.6694 0.2000 11 7 2.5967 -2.6676 2.2946 12 6 2.6386 -4.0661 2.3269 13 6 2.9449 -4.7797 1.1760 14 6 2.9860 -6.1601 1.2114 15 6 2.7221 -6.8309 2.3911 16 6 2.4167 -6.1230 3.5393 17 9 1.7621 -7.7918 6.4520 18 9 1.1309 -8.0380 4.2792 19 9 3.0116 -5.9741 5.8828 20 9 3.3414 -7.9601 4.8191 21 9 0.8009 -6.0522 5.3429 22 6 2.3805 -4.7428 3.5121 23 1 -0.3633 0.5138 0.8900 24 1 -0.3633 0.5140 -0.8899 25 1 -0.3633 -1.0277 -0.0005 26 1 1.8933 -0.5138 -0.8900 27 1 1.6054 1.9816 -0.8418 28 1 1.7517 1.9298 0.9315 29 1 3.9995 0.9052 0.7161 30 1 3.8532 0.9570 -1.0571 31 1 2.2490 -0.1824 1.9895 32 1 2.8912 -2.1556 3.0639 33 1 3.1503 -4.2563 0.2539 34 1 3.2238 -6.7158 0.3164 35 1 2.7544 -7.9102 2.4162 36 1 2.1423 -4.1904 4.4091 RHF calculation, no. of doubly occupied orbitals= 63 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013493737.mol2 37 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 14:13:23 Heat of formation + Delta-G solvation = 202.339487 kcal Electronic energy + Delta-G solvation = -30099.372136 eV Core-core repulsion = 24592.041467 eV Total energy + Delta-G solvation = -5507.330669 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 329.106 amu Computer time = 7.65 seconds Orbital eigenvalues (eV) -44.57208 -44.32704 -43.78212 -43.68306 -43.57556 -42.18347 -40.50866 -39.67791 -37.57344 -36.11513 -34.92719 -33.39857 -32.48400 -31.28443 -30.29775 -25.63917 -24.49203 -24.19816 -22.19233 -21.72126 -19.99006 -19.86786 -18.67957 -17.92476 -17.13253 -16.87099 -16.59404 -16.10564 -16.01673 -15.90515 -15.41407 -15.34845 -15.27172 -15.16951 -14.91574 -14.79638 -14.41271 -14.28071 -14.24658 -14.04368 -13.98344 -13.87429 -13.68237 -13.47318 -13.42792 -13.38910 -13.26427 -13.05812 -12.90699 -12.46155 -12.24634 -12.09565 -12.05072 -11.96165 -11.73500 -11.44657 -11.07609 -10.73157 -10.38488 -10.27705 -10.26662 -9.73681 -9.53391 -5.22159 -4.82575 -3.06485 -0.63990 -0.48387 1.22905 1.72280 2.12030 2.76931 2.90104 3.05054 3.22065 3.33330 3.65653 3.68293 3.74894 4.08107 4.18220 4.21584 4.44952 4.46765 4.56979 4.65798 4.72123 4.80310 4.85102 4.92542 4.95071 4.97008 5.12839 5.27243 5.32351 5.42199 5.47849 5.67840 6.72605 7.24115 8.04044 8.32897 Molecular weight = 329.11amu Principal moments of inertia in cm(-1) A = 0.021146 B = 0.002553 C = 0.002521 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1323.778824 B =10966.999673 C =11103.072042 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.155 4.155 2 C 0.169 3.831 3 C -0.092 4.092 4 C -0.158 4.158 5 C 0.459 3.541 6 O -0.731 6.731 7 O -0.755 6.755 8 N -0.718 5.718 9 C 0.710 3.290 10 O -0.592 6.592 11 N -0.670 5.670 12 C 0.229 3.771 13 C -0.102 4.102 14 C -0.010 4.010 15 C -0.121 4.121 16 C 0.373 3.627 17 F -0.073 7.073 18 F -0.112 7.112 19 F -0.215 7.215 20 F -0.242 7.242 21 F -0.228 7.228 22 C -0.157 4.157 23 H 0.063 0.937 24 H 0.073 0.927 25 H 0.060 0.940 26 H 0.085 0.915 27 H 0.068 0.932 28 H 0.063 0.937 29 H 0.080 0.920 30 H 0.069 0.931 31 H 0.411 0.589 32 H 0.431 0.569 33 H 0.181 0.819 34 H 0.231 0.769 35 H 0.194 0.806 36 H 0.182 0.818 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.906 -24.753 2.262 25.798 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 -0.213 4.213 2 C 0.065 3.935 3 C -0.130 4.130 4 C -0.198 4.198 5 C 0.300 3.700 6 O -0.650 6.650 7 O -0.675 6.675 8 N -0.372 5.372 9 C 0.411 3.589 10 O -0.470 6.470 11 N -0.319 5.319 12 C 0.131 3.869 13 C -0.122 4.122 14 C -0.027 4.027 15 C -0.139 4.139 16 C 0.367 3.633 17 F -0.073 7.073 18 F -0.111 7.111 19 F -0.213 7.213 20 F -0.241 7.241 21 F -0.226 7.226 22 C -0.178 4.178 23 H 0.082 0.918 24 H 0.092 0.908 25 H 0.079 0.921 26 H 0.103 0.897 27 H 0.086 0.914 28 H 0.082 0.918 29 H 0.098 0.902 30 H 0.088 0.912 31 H 0.247 0.753 32 H 0.271 0.729 33 H 0.198 0.802 34 H 0.247 0.753 35 H 0.211 0.789 36 H 0.199 0.801 Dipole moment (debyes) X Y Z Total from point charges -7.069 -24.738 1.301 25.761 hybrid contribution 0.088 0.178 2.379 2.388 sum -6.981 -24.560 3.680 25.796 Atomic orbital electron populations 1.22111 0.93675 1.02318 1.03211 1.20890 0.94626 0.90839 0.87184 1.21450 0.93663 0.94792 1.03100 1.22137 0.97534 0.97727 1.02379 1.19580 0.85177 0.90258 0.75007 1.90566 1.61892 1.49981 1.62531 1.90583 1.23805 1.89300 1.63813 1.45238 1.69262 1.04475 1.18243 1.15807 0.77838 0.82477 0.82808 1.90912 1.57283 1.65640 1.33171 1.42531 1.66677 1.03438 1.19243 1.16943 0.96907 0.83138 0.89897 1.22279 0.95558 0.95181 0.99225 1.21863 0.94381 0.92603 0.93851 1.22316 1.00311 1.06135 0.85161 1.26868 1.08911 0.81313 0.46212 1.99963 1.75253 1.53706 1.78344 1.99951 1.48726 1.65697 1.96752 1.99913 1.76300 1.56444 1.88667 1.99927 1.28726 1.96445 1.98989 1.99931 1.98310 1.37182 1.87182 1.21231 1.05406 0.89698 1.01441 0.91788 0.90761 0.92083 0.89685 0.91352 0.91822 0.90192 0.91203 0.75302 0.72931 0.80186 0.75277 0.78905 0.80100 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 170. 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 -3.17 9.48 71.98 0.68 -2.48 16 2 C 0.17 4.07 2.57 44.99 0.12 4.19 16 3 C -0.09 -3.11 4.04 30.59 0.12 -2.99 16 4 C -0.16 -6.82 5.67 29.85 0.17 -6.65 16 5 C 0.46 28.83 8.05 71.24 0.57 29.40 16 6 O -0.73 -49.81 16.88 19.04 0.32 -49.49 16 7 O -0.76 -53.89 18.00 19.06 0.34 -53.55 16 8 N -0.72 -13.71 4.53 -457.81 -2.08 -15.78 16 9 C 0.71 12.70 8.37 179.05 1.50 14.20 16 10 O -0.59 -13.21 13.45 -3.99 -0.05 -13.27 16 11 N -0.67 -7.61 5.34 -317.17 -1.69 -9.30 16 12 C 0.23 2.45 6.29 38.15 0.24 2.69 16 13 C -0.10 -0.80 8.70 22.39 0.19 -0.60 16 14 C -0.01 -0.02 10.04 22.25 0.22 0.20 16 15 C -0.12 -0.90 8.62 22.29 0.19 -0.71 16 16 C 0.37 5.83 4.82 22.25 0.11 5.94 16 17 F -0.07 -2.50 16.66 44.97 0.75 -1.75 16 18 F -0.11 -2.92 15.30 44.97 0.69 -2.23 16 19 F -0.21 -6.56 15.30 44.97 0.69 -5.87 16 20 F -0.24 -6.92 15.31 44.97 0.69 -6.23 16 21 F -0.23 -6.84 15.32 44.97 0.69 -6.15 16 22 C -0.16 -1.99 8.54 22.39 0.19 -1.80 16 23 H 0.06 1.23 8.14 -2.39 -0.02 1.21 16 24 H 0.07 1.46 8.14 -2.39 -0.02 1.44 16 25 H 0.06 1.23 8.14 -2.39 -0.02 1.21 16 26 H 0.09 2.19 7.58 -2.39 -0.02 2.17 16 27 H 0.07 2.51 8.10 -2.39 -0.02 2.49 16 28 H 0.06 2.21 8.10 -2.38 -0.02 2.19 16 29 H 0.08 3.04 7.75 -2.39 -0.02 3.02 16 30 H 0.07 2.86 8.14 -2.38 -0.02 2.84 16 31 H 0.41 6.52 8.62 -92.71 -0.80 5.72 16 32 H 0.43 2.78 8.84 -92.71 -0.82 1.96 16 33 H 0.18 1.75 6.24 -2.91 -0.02 1.73 16 34 H 0.23 -1.56 8.06 -2.91 -0.02 -1.59 16 35 H 0.19 0.98 7.39 -2.91 -0.02 0.95 16 36 H 0.18 2.32 7.39 -2.91 -0.02 2.30 16 Total: -1.00 -97.41 331.94 2.80 -94.61 By element: Atomic # 1 Polarization: 29.50 SS G_CDS: -1.86 Total: 27.64 kcal Atomic # 6 Polarization: 37.07 SS G_CDS: 4.31 Total: 41.38 kcal Atomic # 7 Polarization: -21.31 SS G_CDS: -3.77 Total: -25.08 kcal Atomic # 8 Polarization: -116.92 SS G_CDS: 0.61 Total: -116.31 kcal Atomic # 9 Polarization: -25.74 SS G_CDS: 3.50 Total: -22.24 kcal Total: -97.41 2.80 -94.61 kcal The number of atoms in the molecule is 36 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. REAL300013493737.mol2 37 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 296.947 kcal (2) G-P(sol) polarization free energy of solvation -97.407 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 199.540 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.800 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.607 kcal (6) G-S(sol) free energy of system = (1) + (5) 202.339 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.66 seconds