Wall clock time and date at job start Wed Jan 15 2020 15:05:47 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 1.21285 * 1 3 3 C 1.50692 * 120.00026 * 2 1 4 Xx 1.80997 * 109.47461 * 359.97438 * 3 2 1 5 4 F 4.17172 * 69.38434 * 359.97438 * 2 1 3 6 5 F 1.60998 * 90.00073 * 134.99860 * 4 3 2 7 6 F 1.61003 * 89.99649 * 314.99982 * 4 3 2 8 7 F 1.61001 * 90.00098 * 225.00007 * 4 3 2 9 8 F 1.61001 * 89.99902 * 45.00007 * 4 3 2 10 9 N 1.34775 * 119.99794 * 179.72214 * 2 1 3 11 10 C 1.46505 * 120.00307 * 0.02562 * 10 2 1 12 11 H 1.09004 * 109.49615 * 325.00067 * 11 10 2 13 12 C 1.53038 * 109.49825 * 204.93640 * 11 10 2 14 13 C 1.53043 * 109.53305 * 178.68381 * 13 11 10 15 14 C 1.53191 * 109.31442 * 61.36757 * 14 13 11 16 15 N 1.46928 * 108.77578 * 305.35825 * 15 14 13 17 16 C 1.34774 * 120.63523 * 233.61261 * 16 15 14 18 17 O 1.21593 * 119.99850 * 171.49076 * 17 16 15 19 18 C 1.47506 * 119.99686 * 351.49803 * 17 16 15 20 19 N 1.31171 * 122.58442 * 353.30795 * 19 17 16 21 20 S 1.56189 * 108.93961 * 179.97438 * 20 19 17 22 21 N 1.69337 * 97.40077 * 0.02562 * 21 20 19 23 22 C 1.30924 * 106.29768 * 359.74785 * 22 21 20 24 23 O 1.35792 * 123.73924 * 180.02562 * 23 22 21 25 24 C 1.46939 * 118.76035 * 53.59162 * 16 15 14 26 25 H 1.09000 * 109.47009 * 119.99918 * 3 2 1 27 26 H 1.09008 * 109.47011 * 239.99505 * 3 2 1 28 27 H 0.97001 * 120.00024 * 180.02562 * 10 2 1 29 28 H 1.08993 * 109.46038 * 298.69985 * 13 11 10 30 29 H 1.08989 * 109.46278 * 58.66689 * 13 11 10 31 30 H 1.09005 * 109.49397 * 181.31504 * 14 13 11 32 31 H 1.08999 * 109.50020 * 301.40885 * 14 13 11 33 32 H 1.08997 * 109.59129 * 65.14599 * 15 14 13 34 33 H 1.09003 * 109.58678 * 185.57825 * 15 14 13 35 34 H 1.08996 * 109.58402 * 186.60635 * 25 16 15 36 35 H 1.08993 * 109.58754 * 66.17809 * 25 16 15 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3050 0.0000 4 9 -0.2560 3.9046 -0.0017 5 9 1.6551 3.4208 1.1379 6 9 -0.0746 1.9407 -1.1394 7 9 1.6560 3.4203 -1.1390 8 9 -0.0756 1.9413 1.1375 9 7 1.8867 -1.1672 0.0057 10 6 1.1542 -2.4360 0.0112 11 1 0.2431 -2.3275 0.5998 12 6 2.0314 -3.5296 0.6249 13 6 1.2551 -4.8480 0.6612 14 6 0.8944 -5.2631 -0.7686 15 7 0.1749 -4.1570 -1.4149 16 6 -1.0283 -4.3614 -1.9867 17 8 -1.6830 -3.4153 -2.3801 18 6 -1.5509 -5.7328 -2.1349 19 7 -0.8378 -6.7955 -1.8473 20 16 -1.6969 -8.0712 -2.1187 21 7 -3.0989 -7.2818 -2.6467 22 6 -2.8430 -5.9992 -2.5868 23 8 -3.7343 -5.0353 -2.9337 24 6 0.7915 -2.8232 -1.4259 25 1 2.5930 1.3628 0.8900 26 1 2.5931 1.3627 -0.8900 27 1 2.8567 -1.1672 0.0060 28 1 2.9310 -3.6543 0.0222 29 1 2.3107 -3.2446 1.6391 30 1 1.8721 -5.6209 1.1196 31 1 0.3429 -4.7172 1.2432 32 1 1.8049 -5.4821 -1.3264 33 1 0.2576 -6.1474 -0.7427 34 1 0.0870 -2.0984 -1.8338 35 1 1.6938 -2.8428 -2.0370 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032929093.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 15:05:47 Heat of formation + Delta-G solvation = 264.584589 kcal Electronic energy + Delta-G solvation = -33669.028607 eV Core-core repulsion = 27838.933754 eV Total energy + Delta-G solvation = -5830.094853 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 16.16 seconds Orbital eigenvalues (eV) -44.07548 -41.64638 -41.11417 -40.69818 -40.06957 -40.01425 -39.58479 -39.51656 -38.99481 -38.29629 -36.07023 -35.36529 -33.67785 -31.95384 -30.13952 -29.00227 -26.91235 -24.69234 -24.08338 -22.60126 -22.12071 -21.67197 -21.15403 -19.12755 -18.84809 -18.61998 -17.95404 -17.82040 -17.19136 -16.82289 -16.43474 -16.17424 -15.60884 -15.51282 -15.07942 -14.89057 -14.60578 -14.48909 -14.14923 -13.83077 -13.62092 -13.57325 -13.42518 -12.81804 -12.72940 -12.30662 -12.15612 -11.78645 -11.67575 -11.58576 -11.47544 -11.14917 -10.91882 -10.66738 -10.45367 -10.31910 -10.26893 -10.05195 -9.91455 -9.88006 -9.72603 -9.48918 -9.22230 -8.92530 -8.35525 -8.19260 -5.40116 -2.49237 -2.36420 -1.70219 -1.39347 -0.68301 -0.59944 0.20526 0.77062 0.84109 1.61335 1.79127 1.89173 2.15939 3.17074 3.31461 3.53919 3.57981 3.60715 3.81758 3.91324 3.98927 4.06359 4.09885 4.34042 4.49882 4.52482 4.68916 4.73741 4.91201 5.09193 5.21645 5.28787 5.43025 5.53387 6.11340 6.50001 7.35756 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.018241 B = 0.002668 C = 0.002428 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1534.634884 B =10491.013933 C =11528.059689 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.489 6.489 2 C 0.473 3.527 3 C 0.399 3.601 4 F -0.330 7.330 5 F -0.658 7.658 6 F -0.522 7.522 7 F -0.647 7.647 8 F -0.511 7.511 9 N -0.703 5.703 10 C 0.133 3.867 11 H 0.048 0.952 12 C -0.124 4.124 13 C -0.130 4.130 14 C 0.068 3.932 15 N -0.529 5.529 16 C 0.524 3.476 17 O -0.518 6.518 18 C 0.305 3.695 19 N -0.603 5.603 20 S 1.473 4.527 21 N -0.505 5.505 22 C 0.366 3.634 23 O -0.185 6.185 24 C 0.092 3.908 25 H 0.134 0.866 26 H 0.135 0.865 27 H 0.425 0.575 28 H 0.117 0.883 29 H 0.080 0.920 30 H 0.143 0.857 31 H 0.059 0.941 32 H 0.140 0.860 33 H 0.160 0.840 34 H 0.047 0.953 35 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.142 -87.659 -11.061 88.354 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 -0.358 6.358 2 C 0.256 3.744 3 C 0.349 3.651 4 F -0.330 7.330 5 F -0.656 7.656 6 F -0.518 7.518 7 F -0.645 7.645 8 F -0.509 7.509 9 N -0.364 5.364 10 C 0.028 3.972 11 H 0.066 0.934 12 C -0.162 4.162 13 C -0.168 4.168 14 C -0.053 4.053 15 N -0.263 5.263 16 C 0.304 3.696 17 O -0.391 6.391 18 C 0.121 3.879 19 N -0.441 5.441 20 S 1.485 4.515 21 N -0.386 5.386 22 C 0.140 3.860 23 O -0.065 6.065 24 C -0.032 4.032 25 H 0.152 0.848 26 H 0.153 0.847 27 H 0.264 0.736 28 H 0.136 0.864 29 H 0.098 0.902 30 H 0.161 0.839 31 H 0.078 0.922 32 H 0.158 0.842 33 H 0.176 0.824 34 H 0.065 0.935 35 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges -1.332 -88.203 -11.321 88.937 hybrid contribution -0.855 4.260 -0.100 4.346 sum -2.186 -83.943 -11.421 84.745 Atomic orbital electron populations 1.90867 1.15771 1.86358 1.42778 1.20638 0.89375 0.85932 0.78411 1.27438 0.71418 0.61377 1.04875 1.99929 1.57515 1.86494 1.89058 1.99881 1.82865 1.94513 1.88299 1.99867 1.82163 1.94002 1.75806 1.99898 1.75707 1.92081 1.96806 1.99874 1.95810 1.90894 1.64338 1.45411 1.10809 1.01908 1.78318 1.21483 0.97131 0.83185 0.95417 0.93365 1.21992 0.98970 0.92359 1.02830 1.22073 1.01589 0.96970 0.96162 1.23673 1.00601 0.87519 0.93519 1.48527 1.16102 1.12442 1.49222 1.17564 0.83273 0.85492 0.83232 1.91284 1.56858 1.41176 1.49803 1.24955 0.89850 0.96853 0.76262 1.73524 1.37710 1.08140 1.24726 1.83190 0.75400 1.03849 0.89069 1.77562 1.31037 1.07807 1.22211 1.21786 0.88834 0.89164 0.86206 1.94277 1.48086 1.50082 1.14100 1.22395 0.99878 0.82336 0.98587 0.84823 0.84731 0.73560 0.86449 0.90162 0.83928 0.92243 0.84211 0.82421 0.93452 0.84851 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 348. 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 -0.49 -37.92 12.13 -3.04 -0.04 -37.96 16 2 C 0.47 29.22 7.12 87.65 0.62 29.84 16 3 C 0.40 29.98 5.47 71.23 0.39 30.37 16 4 F -0.33 -41.57 16.66 44.97 0.75 -40.82 16 5 F -0.66 -76.74 15.88 44.97 0.71 -76.02 16 6 F -0.52 -58.54 13.71 44.97 0.62 -57.93 16 7 F -0.65 -75.20 15.87 44.97 0.71 -74.49 16 8 F -0.51 -57.36 13.71 44.97 0.62 -56.74 16 9 N -0.70 -24.02 5.08 -442.15 -2.25 -26.27 16 10 C 0.13 3.03 2.60 45.07 0.12 3.15 16 11 H 0.05 1.59 7.58 -2.39 -0.02 1.57 16 12 C -0.12 -0.59 5.36 30.62 0.16 -0.43 16 13 C -0.13 0.78 6.08 30.67 0.19 0.97 16 14 C 0.07 -0.76 5.97 86.36 0.52 -0.24 16 15 N -0.53 -2.23 2.97 -822.66 -2.45 -4.68 16 16 C 0.52 2.95 7.65 86.69 0.66 3.62 16 17 O -0.52 -11.97 15.18 13.26 0.20 -11.77 16 18 C 0.31 -3.89 6.50 41.98 0.27 -3.62 16 19 N -0.60 16.32 7.48 -77.91 -0.58 15.73 16 20 S 1.47 -56.33 24.20 -56.49 -1.37 -57.70 16 21 N -0.50 11.25 12.18 -177.23 -2.16 9.09 16 22 C 0.37 -3.93 8.18 85.12 0.70 -3.24 16 23 O -0.18 -0.98 17.66 -73.94 -1.31 -2.28 16 24 C 0.09 1.73 6.02 86.36 0.52 2.25 16 25 H 0.13 8.84 7.65 -2.39 -0.02 8.82 16 26 H 0.13 8.84 7.65 -2.38 -0.02 8.82 16 27 H 0.43 9.45 8.60 -92.71 -0.80 8.65 16 28 H 0.12 -0.26 8.14 -2.39 -0.02 -0.28 16 29 H 0.08 0.60 8.14 -2.39 -0.02 0.58 16 30 H 0.14 -2.03 8.14 -2.38 -0.02 -2.05 16 31 H 0.06 -0.11 8.14 -2.39 -0.02 -0.13 16 32 H 0.14 -2.43 8.14 -2.39 -0.02 -2.45 16 33 H 0.16 -3.35 4.10 -46.18 -0.19 -3.54 16 34 H 0.05 1.66 7.00 -2.39 -0.02 1.64 16 35 H 0.13 1.49 8.14 -2.39 -0.02 1.47 16 Total: -1.00 -332.49 325.10 -3.56 -336.05 By element: Atomic # 1 Polarization: 24.29 SS G_CDS: -1.18 Total: 23.11 kcal Atomic # 6 Polarization: 58.52 SS G_CDS: 4.15 Total: 62.67 kcal Atomic # 7 Polarization: 1.31 SS G_CDS: -7.43 Total: -6.12 kcal Atomic # 8 Polarization: -50.87 SS G_CDS: -1.14 Total: -52.01 kcal Atomic # 9 Polarization: -309.40 SS G_CDS: 3.41 Total: -305.99 kcal Atomic # 16 Polarization: -56.33 SS G_CDS: -1.37 Total: -57.70 kcal Total: -332.49 -3.56 -336.05 kcal The number of atoms in the molecule is 35 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. REAL300032929093.mol2 36 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 600.633 kcal (2) G-P(sol) polarization free energy of solvation -332.492 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 268.141 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.556 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -336.048 kcal (6) G-S(sol) free energy of system = (1) + (5) 264.585 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.16 seconds