Wall clock time and date at job start Thu Jan 16 2020 21:29:54 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53779 * 113.61742 * 52.49689 * 4 2 1 6 6 C 1.53783 * 87.08346 * 139.98543 * 5 4 2 7 7 C 1.52999 * 113.61563 * 220.02240 * 6 5 4 8 8 N 1.46502 * 109.46983 * 184.99653 * 7 6 5 9 9 S 1.65600 * 119.99627 * 164.99832 * 8 7 6 10 10 O 1.42106 * 106.40002 * 178.53912 * 9 8 7 11 11 O 1.42096 * 106.40527 * 311.46385 * 9 8 7 12 12 C 1.76205 * 107.21820 * 65.00388 * 9 8 7 13 13 C 1.38231 * 119.99965 * 270.26887 * 12 9 8 14 14 C 1.38230 * 119.99971 * 179.97438 * 13 12 9 15 15 C 1.38239 * 120.00216 * 359.97438 * 14 13 12 16 Xx 1.80997 * 120.00207 * 179.97438 * 15 14 13 17 16 F 9.79242 * 98.07014 * 282.47958 * 6 1 2 18 17 F 1.60992 * 90.00173 * 135.00131 * 16 15 14 19 18 F 1.61001 * 89.99802 * 314.99607 * 16 15 14 20 19 F 1.61005 * 89.99827 * 224.99721 * 16 15 14 21 20 F 1.60996 * 90.00175 * 44.99859 * 16 15 14 22 21 C 1.38237 * 119.99584 * 359.95160 * 15 14 13 23 22 C 1.38233 * 120.00067 * 359.86120 * 22 15 14 24 23 C 1.53783 * 113.62054 * 150.00065 * 4 2 1 25 24 H 1.09008 * 112.84690 * 281.19342 * 4 2 1 26 25 H 1.08999 * 113.61749 * 254.53878 * 5 4 2 27 26 H 1.09005 * 113.60936 * 25.43582 * 5 4 2 28 27 H 1.08995 * 113.61183 * 89.19999 * 6 5 4 29 28 H 1.08997 * 109.47115 * 305.00145 * 7 6 5 30 29 H 1.09007 * 109.46925 * 64.99875 * 7 6 5 31 30 H 0.96995 * 120.00171 * 344.99930 * 8 7 6 32 31 H 1.08001 * 120.00169 * 359.97438 * 13 12 9 33 32 H 1.08004 * 120.00084 * 179.97438 * 14 13 12 34 33 H 1.08008 * 119.99632 * 180.02562 * 22 15 14 35 34 H 1.08004 * 119.99847 * 179.97438 * 23 22 15 36 35 H 1.09006 * 113.60835 * 334.56441 * 24 4 2 37 36 H 1.09001 * 113.61475 * 105.46505 * 24 4 2 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 1.5381 -2.2727 -1.1071 6 6 3.0260 -2.6226 -1.2759 7 6 3.4544 -2.7906 -2.7351 8 7 4.8488 -3.2370 -2.7863 9 16 5.4692 -3.8550 -4.1919 10 8 6.8324 -4.1587 -3.9294 11 8 4.5331 -4.8190 -4.6540 12 6 5.4692 -2.5528 -5.3789 13 6 4.3659 -2.3547 -6.1877 14 6 4.3657 -1.3328 -7.1185 15 6 5.4688 -0.5086 -7.2403 16 9 5.4697 2.0175 -9.5457 17 9 6.0753 1.8337 -7.3575 18 9 4.8625 -0.1757 -9.5618 19 9 6.9603 0.4205 -8.9077 20 9 3.9774 1.2376 -8.0116 21 6 6.5716 -0.7057 -6.4304 22 6 6.5702 -1.7252 -5.4969 23 6 3.3376 -1.2317 -0.6987 24 1 2.0156 -1.7644 0.9938 25 1 0.9316 -3.1050 -0.7500 26 1 1.1056 -1.7741 -1.9746 27 1 3.3561 -3.4444 -0.6405 28 1 2.8175 -3.5320 -3.2176 29 1 3.3589 -1.8367 -3.2539 30 1 5.4086 -3.1706 -1.9970 31 1 3.5039 -2.9984 -6.0923 32 1 3.5038 -1.1784 -7.7508 33 1 7.4332 -0.0614 -6.5253 34 1 7.4320 -1.8794 -4.8644 35 1 3.3971 -0.4485 -1.4546 36 1 4.1839 -1.2235 -0.0118 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017643216.mol2 37 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 21:29:54 Heat of formation + Delta-G solvation = 211.727224 kcal Electronic energy + Delta-G solvation = -32822.303408 eV Core-core repulsion = 27023.049647 eV Total energy + Delta-G solvation = -5799.253761 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 35.01 seconds Orbital eigenvalues (eV) -44.00133 -41.64075 -40.77864 -40.59372 -40.12855 -40.11402 -40.03845 -39.98160 -39.02301 -38.34312 -36.95331 -35.99935 -32.49124 -32.08649 -30.12298 -27.43629 -26.11365 -24.01172 -23.84305 -22.57032 -21.38450 -20.56936 -19.49628 -19.18368 -18.97063 -18.78471 -18.24107 -17.39769 -16.90577 -16.45117 -16.18957 -15.75056 -15.43547 -15.24903 -14.85096 -14.43491 -14.30672 -14.23530 -14.05902 -13.87254 -13.63586 -13.28395 -13.16312 -13.11898 -12.65911 -12.59566 -12.48011 -12.14254 -12.13347 -12.08131 -12.05404 -11.27645 -11.00690 -10.99244 -10.70317 -10.54935 -10.49566 -10.48754 -10.28988 -10.08376 -9.97289 -9.78007 -9.64445 -9.28208 -8.66365 -8.53510 -5.63132 -2.81383 -1.06620 -0.68932 -0.42700 -0.34047 -0.10892 0.67989 1.74509 1.93250 2.20205 2.25892 2.71533 2.92638 3.14114 3.20910 3.38851 3.49640 3.56578 3.65720 3.76388 3.85042 4.03442 4.12705 4.25912 4.34815 4.40361 4.47916 4.53752 4.56322 4.64807 4.67287 4.69211 4.71437 4.82784 5.09672 5.39670 5.49736 6.24385 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.009240 B = 0.003379 C = 0.002714 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3029.654538 B = 8283.905119 C =10312.725466 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.192 6.192 2 C 0.557 3.443 3 O -0.217 6.217 4 C 0.053 3.947 5 C -0.132 4.132 6 C -0.075 4.075 7 C 0.085 3.915 8 N -1.087 6.087 9 S 2.755 3.245 10 O -0.968 6.968 11 O -0.956 6.956 12 C -0.707 4.707 13 C 0.039 3.961 14 C -0.180 4.180 15 C 0.469 3.531 16 F -0.281 7.281 17 F -0.594 7.594 18 F -0.592 7.592 19 F -0.603 7.603 20 F -0.579 7.579 21 C -0.187 4.187 22 C 0.037 3.963 23 C -0.161 4.161 24 H 0.305 0.695 25 H 0.196 0.804 26 H 0.156 0.844 27 H 0.203 0.797 28 H 0.121 0.879 29 H 0.083 0.917 30 H 0.442 0.558 31 H 0.224 0.776 32 H 0.129 0.871 33 H 0.124 0.876 34 H 0.212 0.788 35 H 0.141 0.859 36 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -23.305 -28.414 67.782 77.103 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 -0.091 6.091 2 C 0.361 3.639 3 O -0.115 6.115 4 C 0.036 3.964 5 C -0.168 4.168 6 C -0.095 4.095 7 C -0.040 4.040 8 N -0.855 5.855 9 S 2.835 3.165 10 O -0.958 6.958 11 O -0.946 6.946 12 C -0.786 4.786 13 C 0.021 3.979 14 C -0.199 4.199 15 C 0.459 3.541 16 F -0.281 7.281 17 F -0.589 7.589 18 F -0.590 7.590 19 F -0.601 7.601 20 F -0.577 7.577 21 C -0.206 4.206 22 C 0.019 3.981 23 C -0.197 4.197 24 H 0.319 0.681 25 H 0.213 0.787 26 H 0.174 0.826 27 H 0.219 0.781 28 H 0.139 0.861 29 H 0.102 0.898 30 H 0.282 0.718 31 H 0.240 0.760 32 H 0.147 0.853 33 H 0.142 0.858 34 H 0.229 0.771 35 H 0.158 0.842 36 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges -23.393 -28.693 67.407 76.904 hybrid contribution 0.387 3.491 -2.590 4.364 sum -23.005 -25.202 64.817 73.250 Atomic orbital electron populations 1.91523 1.08247 1.43124 1.66205 1.22984 0.86409 0.83045 0.71445 1.91580 1.59807 0.95288 1.64835 1.30633 0.90039 0.62541 1.13209 1.25226 0.98818 0.94459 0.98278 1.23591 0.93481 0.95192 0.97215 1.22088 0.81021 1.03475 0.97424 1.55075 1.20725 1.82407 1.27291 1.00642 0.72528 0.71262 0.72027 1.93598 1.35490 1.82402 1.84309 1.93591 1.64338 1.55317 1.81334 1.31944 1.00504 1.23321 1.22791 1.21311 0.99420 0.89889 0.87326 1.21808 0.98591 0.96302 1.03229 1.25701 0.95131 0.64801 0.68466 1.99916 1.98171 1.36711 1.93318 1.99881 1.94121 1.73952 1.90966 1.99877 1.94356 1.71304 1.93423 1.99898 1.89012 1.76018 1.95171 1.99889 1.66058 1.93150 1.98580 1.21878 0.98813 1.02638 0.97249 1.21239 0.98865 0.86245 0.91799 1.25419 0.93619 0.96799 1.03825 0.68060 0.78673 0.82633 0.78069 0.86072 0.89845 0.71772 0.75952 0.85317 0.85828 0.77089 0.84189 0.80291 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 723. 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 -0.19 3.97 17.88 19.05 0.34 4.31 16 2 C 0.56 -14.75 7.47 71.23 0.53 -14.22 16 3 O -0.22 3.64 17.42 19.04 0.33 3.97 16 4 C 0.05 -2.05 4.23 -11.02 -0.05 -2.10 16 5 C -0.13 4.74 7.10 31.12 0.22 4.96 16 6 C -0.08 2.35 3.78 -10.27 -0.04 2.31 16 7 C 0.09 -1.29 6.06 86.38 0.52 -0.77 16 8 N -1.09 8.21 6.00 -187.48 -1.12 7.09 16 9 S 2.76 29.40 5.74 -56.49 -0.32 29.08 16 10 O -0.97 -16.44 17.28 -128.00 -2.21 -18.66 16 11 O -0.96 -13.43 16.76 -128.00 -2.15 -15.57 16 12 C -0.71 -19.01 5.95 22.27 0.13 -18.87 16 13 C 0.04 1.30 9.52 22.27 0.21 1.51 16 14 C -0.18 -10.85 8.62 22.27 0.19 -10.66 16 15 C 0.47 36.90 4.82 22.27 0.11 37.00 16 16 F -0.28 -34.26 16.66 44.97 0.75 -33.51 16 17 F -0.59 -66.21 15.31 44.97 0.69 -65.53 16 18 F -0.59 -67.31 15.31 44.97 0.69 -66.62 16 19 F -0.60 -69.34 15.31 44.97 0.69 -68.65 16 20 F -0.58 -63.58 15.31 44.97 0.69 -62.89 16 21 C -0.19 -11.69 8.62 22.27 0.19 -11.50 16 22 C 0.04 1.34 9.52 22.27 0.21 1.56 16 23 C -0.16 5.16 6.85 31.12 0.21 5.37 16 24 H 0.31 -15.63 8.14 -2.38 -0.02 -15.65 16 25 H 0.20 -8.17 8.14 -2.39 -0.02 -8.19 16 26 H 0.16 -5.05 8.05 -2.38 -0.02 -5.07 16 27 H 0.20 -7.75 8.14 -2.39 -0.02 -7.77 16 28 H 0.12 -1.90 7.75 -2.39 -0.02 -1.92 16 29 H 0.08 -0.99 7.84 -2.38 -0.02 -1.01 16 30 H 0.44 -6.73 8.65 -96.75 -0.84 -7.57 16 31 H 0.22 4.14 7.62 -2.91 -0.02 4.12 16 32 H 0.13 8.67 7.40 -2.91 -0.02 8.65 16 33 H 0.12 8.79 7.40 -2.91 -0.02 8.76 16 34 H 0.21 5.11 7.62 -2.91 -0.02 5.09 16 35 H 0.14 -3.56 7.73 -2.38 -0.02 -3.57 16 36 H 0.18 -6.52 8.14 -2.39 -0.02 -6.54 16 Total: -1.00 -322.80 344.15 -0.26 -323.06 By element: Atomic # 1 Polarization: -29.60 SS G_CDS: -1.08 Total: -30.68 kcal Atomic # 6 Polarization: -7.86 SS G_CDS: 2.45 Total: -5.40 kcal Atomic # 7 Polarization: 8.21 SS G_CDS: -1.12 Total: 7.09 kcal Atomic # 8 Polarization: -22.26 SS G_CDS: -3.69 Total: -25.95 kcal Atomic # 9 Polarization: -300.70 SS G_CDS: 3.50 Total: -297.19 kcal Atomic # 16 Polarization: 29.40 SS G_CDS: -0.32 Total: 29.08 kcal Total: -322.80 -0.26 -323.06 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. REAL300017643216.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 534.783 kcal (2) G-P(sol) polarization free energy of solvation -322.800 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 211.983 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.256 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -323.055 kcal (6) G-S(sol) free energy of system = (1) + (5) 211.727 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 35.01 seconds