Wall clock time and date at job start Thu Jan 16 2020 20:16:01 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 1.53006 * 1 3 3 C 1.54907 * 110.36627 * 2 1 4 4 C 1.55159 * 101.58044 * 155.84926 * 3 2 1 5 5 N 1.46495 * 110.72234 * 206.13727 * 4 3 2 6 6 C 1.34780 * 120.00015 * 205.00587 * 5 4 3 7 7 O 1.21587 * 120.00055 * 359.97438 * 6 5 4 8 8 C 1.47509 * 119.99801 * 180.02562 * 6 5 4 9 9 N 1.31175 * 122.58154 * 0.28052 * 8 6 5 10 10 S 1.56199 * 108.93724 * 179.97438 * 9 8 6 11 11 N 1.69339 * 97.39801 * 0.02562 * 10 9 8 12 12 C 1.30928 * 106.29953 * 359.75227 * 11 10 9 13 13 O 1.35797 * 123.73824 * 179.97438 * 12 11 10 14 14 C 1.54330 * 102.94183 * 324.50133 * 4 3 2 15 15 N 1.47019 * 107.27204 * 22.18940 * 14 4 3 16 16 C 1.34777 * 125.64834 * 181.09416 * 15 14 4 17 17 O 1.21283 * 119.99802 * 179.97438 * 16 15 14 18 18 C 1.50702 * 119.99925 * 359.97438 * 16 15 14 19 Xx 1.80995 * 109.47012 * 179.97438 * 18 16 15 20 19 F 6.59599 * 79.39551 * 137.45444 * 2 1 3 21 20 F 1.61003 * 90.00065 * 315.00142 * 19 18 16 22 21 F 1.60995 * 90.00122 * 135.00129 * 19 18 16 23 22 F 1.60998 * 90.00113 * 45.00078 * 19 18 16 24 23 F 1.60998 * 90.00073 * 225.00381 * 19 18 16 25 24 H 1.09001 * 109.47002 * 303.13175 * 1 2 3 26 25 H 1.08993 * 109.46955 * 63.13612 * 1 2 3 27 26 H 1.09000 * 109.47050 * 183.13441 * 1 2 3 28 27 H 1.09000 * 110.32287 * 237.64541 * 2 1 3 29 28 H 1.08997 * 111.00446 * 273.92636 * 3 2 1 30 29 H 1.09002 * 111.00167 * 37.78035 * 3 2 1 31 30 H 1.09000 * 110.72175 * 83.03869 * 4 3 2 32 31 H 0.97003 * 119.99943 * 24.99387 * 5 4 3 33 32 H 1.09000 * 109.87979 * 141.61308 * 14 4 3 34 33 H 1.08999 * 109.88083 * 262.77042 * 14 4 3 35 34 H 1.08995 * 109.47024 * 299.99855 * 18 16 15 36 35 H 1.09003 * 109.47000 * 60.00388 * 18 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 1.5301 0.0000 0.0000 3 6 2.0692 1.4522 0.0000 4 6 3.4778 1.2615 0.6219 5 7 3.9251 2.4919 1.2794 6 6 5.2421 2.7332 1.4335 7 8 6.0590 1.9295 1.0273 8 6 5.6924 3.9718 2.0961 9 7 4.8555 4.8697 2.5588 10 16 5.6697 6.0424 3.1927 11 7 7.2163 5.4237 2.8881 12 6 7.0403 4.2759 2.2832 13 8 8.0579 3.4746 1.8752 14 6 3.2494 0.1408 1.6580 15 7 2.0431 -0.5931 1.2484 16 6 1.4965 -1.6351 1.9056 17 8 0.4953 -2.1664 1.4741 18 6 2.1294 -2.1399 3.1767 19 9 0.3162 -4.7765 4.3839 20 9 -0.1932 -2.7212 3.5449 21 9 2.5320 -4.3484 4.0870 22 9 1.0909 -4.1598 2.3343 23 9 1.2478 -2.9098 5.2976 24 1 -0.3633 0.5617 0.8606 25 1 -0.3633 0.4643 -0.9167 26 1 -0.3633 -1.0261 0.0562 27 1 1.9086 -0.5470 -0.8635 28 1 2.1398 1.8427 -1.0152 29 1 1.4511 2.0984 0.6234 30 1 4.1952 0.9487 -0.1368 31 1 3.2733 3.1330 1.6037 32 1 4.1066 -0.5325 1.6708 33 1 3.1015 0.5747 2.6469 34 1 3.1494 -2.4643 2.9708 35 1 2.1449 -1.3403 3.9174 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300034086929.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:16:01 Heat of formation + Delta-G solvation = 259.549320 kcal Electronic energy + Delta-G solvation = -33386.648038 eV Core-core repulsion = 27556.334839 eV Total energy + Delta-G solvation = -5830.313199 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 23.65 seconds Orbital eigenvalues (eV) -43.88833 -41.66648 -41.14333 -40.77236 -40.18719 -40.06171 -39.57882 -39.51169 -38.54269 -38.32073 -35.98390 -35.34617 -33.42888 -31.58336 -29.66010 -29.23983 -26.88185 -25.26581 -23.48191 -22.44519 -22.33042 -21.95626 -20.16711 -19.88556 -18.71628 -18.55983 -18.00230 -17.90683 -17.16370 -16.49974 -16.30288 -15.92596 -15.79129 -15.07473 -14.90465 -14.76852 -14.44239 -14.03408 -13.99029 -13.56409 -13.51784 -13.47063 -13.25909 -13.10205 -12.75503 -12.72013 -12.32384 -11.98853 -11.90526 -11.70042 -11.61117 -11.08362 -10.94904 -10.77879 -10.48333 -10.29296 -10.20711 -10.04860 -9.91167 -9.74385 -9.66332 -9.48274 -9.22745 -8.93000 -8.38064 -8.21083 -5.33325 -2.50923 -2.24374 -1.63099 -1.39451 -0.65365 -0.62721 0.27933 0.85751 0.94969 1.63042 1.70140 1.99228 2.47614 3.15219 3.20262 3.27388 3.37114 3.50148 3.82272 3.87622 3.98206 4.06234 4.18438 4.33345 4.41815 4.53250 4.69442 4.75170 4.90162 5.01368 5.20942 5.35623 5.66891 5.69117 6.23584 6.34686 7.34811 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.014103 B = 0.002607 C = 0.002436 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1984.886326 B =10739.556410 C =11490.883038 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.168 4.168 2 C 0.128 3.872 3 C -0.103 4.103 4 C 0.153 3.847 5 N -0.645 5.645 6 C 0.552 3.448 7 O -0.483 6.483 8 C 0.301 3.699 9 N -0.613 5.613 10 S 1.473 4.527 11 N -0.503 5.503 12 C 0.363 3.637 13 O -0.161 6.161 14 C 0.054 3.946 15 N -0.621 5.621 16 C 0.487 3.513 17 O -0.479 6.479 18 C 0.410 3.590 19 F -0.325 7.325 20 F -0.517 7.517 21 F -0.663 7.663 22 F -0.503 7.503 23 F -0.653 7.653 24 H 0.049 0.951 25 H 0.105 0.895 26 H 0.023 0.977 27 H 0.084 0.916 28 H 0.146 0.854 29 H 0.112 0.888 30 H 0.140 0.860 31 H 0.438 0.562 32 H 0.079 0.921 33 H 0.091 0.909 34 H 0.122 0.878 35 H 0.128 0.872 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 33.514 76.963 -16.171 85.487 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 -0.225 4.225 2 C 0.026 3.974 3 C -0.141 4.141 4 C 0.048 3.952 5 N -0.301 5.301 6 C 0.329 3.671 7 O -0.353 6.353 8 C 0.114 3.886 9 N -0.450 5.450 10 S 1.482 4.518 11 N -0.384 5.384 12 C 0.137 3.863 13 O -0.042 6.042 14 C -0.069 4.069 15 N -0.364 5.364 16 C 0.272 3.728 17 O -0.348 6.348 18 C 0.360 3.640 19 F -0.325 7.325 20 F -0.513 7.513 21 F -0.661 7.661 22 F -0.502 7.502 23 F -0.650 7.650 24 H 0.068 0.932 25 H 0.124 0.876 26 H 0.042 0.958 27 H 0.102 0.898 28 H 0.164 0.836 29 H 0.130 0.870 30 H 0.158 0.842 31 H 0.280 0.720 32 H 0.097 0.903 33 H 0.109 0.891 34 H 0.140 0.860 35 H 0.146 0.854 Dipole moment (debyes) X Y Z Total from point charges 33.527 76.924 -16.175 85.458 hybrid contribution -0.533 -3.249 0.404 3.317 sum 32.994 73.675 -15.772 82.251 Atomic orbital electron populations 1.22118 0.95508 1.01967 1.02912 1.22291 0.94720 0.95154 0.85186 1.23203 0.92365 0.92708 1.05828 1.22084 0.98876 0.81312 0.92941 1.45726 1.05891 1.22408 1.56049 1.17087 0.84505 0.83695 0.81835 1.91210 1.53286 1.44517 1.46305 1.25143 0.90935 0.92784 0.79723 1.72953 1.40164 1.12363 1.19538 1.83418 0.74715 0.99806 0.93832 1.77611 1.31035 1.11923 1.17834 1.21749 0.89888 0.88025 0.86613 1.94248 1.46375 1.44380 1.19225 1.23015 0.87066 0.95811 1.01024 1.48320 1.29788 1.31108 1.27136 1.20168 0.85790 0.81124 0.85687 1.90834 1.24245 1.54433 1.65266 1.27300 0.81735 0.64495 0.90490 1.99929 1.47976 1.90349 1.94280 1.99867 1.60644 1.91301 1.99480 1.99881 1.73440 1.94165 1.98607 1.99875 1.87320 1.93392 1.69572 1.99897 1.88025 1.96857 1.80267 0.93216 0.87647 0.95831 0.89809 0.83566 0.86955 0.84219 0.71966 0.90312 0.89117 0.86042 0.85391 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 520. 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 -0.17 -5.42 8.71 71.98 0.63 -4.79 16 2 C 0.13 3.15 3.77 45.47 0.17 3.32 16 3 C -0.10 -0.43 6.13 31.99 0.20 -0.23 16 4 C 0.15 0.54 3.32 46.18 0.15 0.69 16 5 N -0.65 5.12 5.10 -440.10 -2.24 2.88 16 6 C 0.55 -4.80 7.81 86.69 0.68 -4.13 16 7 O -0.48 -0.95 15.36 13.50 0.21 -0.75 16 8 C 0.30 -6.23 6.69 41.98 0.28 -5.95 16 9 N -0.61 18.23 10.83 -77.88 -0.84 17.38 16 10 S 1.47 -57.91 24.20 -56.49 -1.37 -59.28 16 11 N -0.50 13.51 12.18 -177.20 -2.16 11.35 16 12 C 0.36 -6.85 8.19 85.12 0.70 -6.16 16 13 O -0.16 1.03 17.64 -73.79 -1.30 -0.27 16 14 C 0.05 1.06 6.24 86.73 0.54 1.61 16 15 N -0.62 -23.03 3.24 -788.14 -2.56 -25.58 16 16 C 0.49 31.00 6.95 87.66 0.61 31.61 16 17 O -0.48 -37.77 10.12 -3.04 -0.03 -37.80 16 18 C 0.41 30.95 4.66 71.24 0.33 31.28 16 19 F -0.33 -40.73 16.66 44.97 0.75 -39.98 16 20 F -0.52 -57.57 13.71 44.97 0.62 -56.95 16 21 F -0.66 -77.04 15.87 44.97 0.71 -76.33 16 22 F -0.50 -56.77 13.71 44.97 0.62 -56.15 16 23 F -0.65 -74.74 15.88 44.97 0.71 -74.03 16 24 H 0.05 1.63 8.14 -2.39 -0.02 1.61 16 25 H 0.10 2.23 8.14 -2.39 -0.02 2.22 16 26 H 0.02 1.13 5.89 -2.39 -0.01 1.12 16 27 H 0.08 2.01 8.14 -2.39 -0.02 1.99 16 28 H 0.15 -0.62 8.14 -2.39 -0.02 -0.64 16 29 H 0.11 0.05 7.92 -2.39 -0.02 0.03 16 30 H 0.14 0.33 7.55 -2.39 -0.02 0.31 16 31 H 0.44 -6.65 8.05 -92.71 -0.75 -7.40 16 32 H 0.08 1.70 8.14 -2.39 -0.02 1.68 16 33 H 0.09 1.48 8.03 -2.39 -0.02 1.46 16 34 H 0.12 8.23 7.65 -2.39 -0.02 8.21 16 35 H 0.13 8.37 7.65 -2.39 -0.02 8.35 16 Total: -1.00 -325.76 330.40 -3.55 -329.31 By element: Atomic # 1 Polarization: 19.88 SS G_CDS: -0.95 Total: 18.93 kcal Atomic # 6 Polarization: 42.97 SS G_CDS: 4.28 Total: 47.26 kcal Atomic # 7 Polarization: 13.83 SS G_CDS: -7.80 Total: 6.03 kcal Atomic # 8 Polarization: -37.69 SS G_CDS: -1.12 Total: -38.81 kcal Atomic # 9 Polarization: -306.84 SS G_CDS: 3.41 Total: -303.43 kcal Atomic # 16 Polarization: -57.91 SS G_CDS: -1.37 Total: -59.28 kcal Total: -325.76 -3.55 -329.31 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. REAL300034086929.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 588.858 kcal (2) G-P(sol) polarization free energy of solvation -325.761 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 263.097 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.548 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -329.309 kcal (6) G-S(sol) free energy of system = (1) + (5) 259.549 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.65 seconds