Wall clock time and date at job start Mon Jan 13 2020 20:07:24 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 1.52997 * 1 3 3 C 1.52994 * 109.47654 * 2 1 4 4 H 1.09003 * 109.46930 * 305.75924 * 3 2 1 5 5 C 1.52998 * 109.47398 * 185.76469 * 3 2 1 6 6 C 1.50703 * 109.47532 * 174.99494 * 5 3 2 7 7 O 1.21921 * 119.99484 * 0.02562 * 6 5 3 8 8 O 1.21915 * 120.00203 * 179.97438 * 6 5 3 9 9 N 1.46497 * 109.47469 * 65.76287 * 3 2 1 10 10 S 1.65598 * 120.00117 * 245.84523 * 9 3 2 11 11 O 1.42100 * 106.40284 * 180.02562 * 10 9 3 12 12 O 1.42100 * 106.40159 * 312.95247 * 10 9 3 13 13 C 1.76198 * 107.21863 * 66.49372 * 10 9 3 14 14 C 1.38215 * 120.00217 * 264.26531 * 13 10 9 15 15 C 1.38258 * 120.00020 * 180.02562 * 14 13 10 16 16 C 1.38210 * 120.00010 * 359.97393 * 15 14 13 17 17 C 1.38255 * 120.00235 * 359.97438 * 16 15 14 18 Xx 1.80999 * 120.00102 * 179.97438 * 17 16 15 19 18 F 7.53492 * 28.56850 * 87.68030 * 2 1 3 20 19 F 1.61008 * 90.00031 * 314.99885 * 18 17 16 21 20 F 1.61000 * 90.00120 * 134.99902 * 18 17 16 22 21 F 1.61000 * 90.00134 * 44.99676 * 18 17 16 23 22 F 1.61001 * 90.00017 * 224.99998 * 18 17 16 24 23 C 1.38208 * 119.99881 * 359.81328 * 17 16 15 25 24 H 1.08994 * 109.47684 * 174.29917 * 1 2 3 26 25 H 1.09004 * 109.47006 * 294.30571 * 1 2 3 27 26 H 1.09000 * 109.46480 * 54.29792 * 1 2 3 28 27 H 1.09003 * 109.46674 * 119.99925 * 2 1 3 29 28 H 1.09002 * 109.47286 * 239.99081 * 2 1 3 30 29 H 1.08997 * 109.47292 * 295.00193 * 5 3 2 31 30 H 1.09006 * 109.47395 * 54.99714 * 5 3 2 32 31 H 0.97003 * 120.00156 * 65.84133 * 9 3 2 33 32 H 1.08002 * 119.99582 * 359.97438 * 14 13 10 34 33 H 1.07997 * 119.99319 * 179.97438 * 15 14 13 35 34 H 1.08003 * 119.99771 * 179.97438 * 16 15 14 36 35 H 1.08003 * 120.00125 * 180.02562 * 24 17 16 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 1.4424 0.0000 4 1 1.5950 1.9852 -0.8340 5 6 3.5632 1.4448 -0.1449 6 6 4.0539 2.8643 -0.2684 7 8 3.2591 3.7884 -0.2424 8 8 5.2458 3.0886 -0.3933 9 7 1.6684 2.0919 1.2594 10 16 0.5936 3.3517 1.2557 11 8 0.4451 3.7564 2.6097 12 8 1.0118 4.2329 0.2223 13 6 -0.9671 2.7042 0.7561 14 6 -1.3578 2.7861 -0.5672 15 6 -2.5827 2.2785 -0.9590 16 6 -3.4163 1.6888 -0.0276 17 6 -3.0251 1.6059 1.2959 18 9 -5.0875 0.1458 3.6003 19 9 -5.3691 1.6427 1.9064 20 9 -2.8652 0.0257 3.1250 21 9 -4.4023 -0.3771 1.4942 22 9 -3.8320 2.0455 3.5372 23 6 -1.7988 2.1093 1.6868 24 1 -0.3634 -1.0225 -0.1021 25 1 -0.3633 0.4230 0.9366 26 1 -0.3632 0.5997 -0.8346 27 1 1.8932 -0.5138 0.8900 28 1 1.8933 -0.5140 -0.8899 29 1 4.0124 0.9800 0.7328 30 1 3.8443 0.8843 -1.0366 31 1 2.0518 1.7840 2.0956 32 1 -0.7065 3.2473 -1.2949 33 1 -2.8880 2.3430 -1.9929 34 1 -4.3733 1.2927 -0.3337 35 1 -1.4930 2.0442 2.7206 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300008200059.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 20:07:24 Heat of formation + Delta-G solvation = 197.690627 kcal Electronic energy + Delta-G solvation = -33371.989920 eV Core-core repulsion = 27700.353627 eV Total energy + Delta-G solvation = -5671.636293 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 10.74 seconds Orbital eigenvalues (eV) -43.85426 -41.54844 -40.71786 -40.18101 -40.09929 -39.97731 -39.90865 -39.51899 -38.77641 -38.53048 -37.27151 -33.27404 -32.84630 -32.28641 -31.84254 -26.45422 -24.50714 -23.58965 -22.86231 -22.58545 -21.27552 -19.47306 -19.25179 -19.07458 -18.89421 -18.46021 -17.59287 -17.30327 -16.73350 -16.01697 -15.77629 -15.53696 -15.22425 -14.65560 -14.44572 -14.20108 -13.85889 -13.78456 -13.67914 -13.54379 -13.37521 -13.32265 -13.27037 -12.96776 -12.47357 -12.19669 -12.05483 -12.00084 -11.96314 -11.32159 -11.07236 -10.97416 -10.95220 -10.67337 -10.59740 -10.41737 -10.24498 -10.10690 -9.89789 -9.67797 -9.54747 -9.22140 -8.61973 -8.48617 -5.73076 -2.77052 -1.16107 -0.90629 -0.58755 -0.32634 -0.00123 0.74335 1.43430 2.08953 2.12255 2.37664 2.92261 3.12674 3.31548 3.45979 3.51776 3.62997 3.70641 3.79450 3.86295 3.93543 4.02065 4.17784 4.24604 4.38769 4.42554 4.51281 4.61607 4.65520 4.94577 5.06792 5.19184 5.42231 5.48454 5.54364 5.59565 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.019088 B = 0.004093 C = 0.003985 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1466.525981 B = 6839.234559 C = 7025.400750 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.203 4.203 2 C -0.083 4.083 3 C 0.091 3.909 4 H 0.182 0.818 5 C 0.045 3.955 6 C 0.521 3.479 7 O -0.165 6.165 8 O -0.172 6.172 9 N -1.057 6.057 10 S 2.725 3.275 11 O -0.982 6.982 12 O -0.897 6.897 13 C -0.657 4.657 14 C -0.021 4.021 15 C -0.076 4.076 16 C -0.111 4.111 17 C 0.403 3.597 18 F -0.292 7.292 19 F -0.615 7.615 20 F -0.561 7.561 21 F -0.584 7.584 22 F -0.611 7.611 23 C -0.049 4.049 24 H 0.060 0.940 25 H 0.019 0.981 26 H 0.088 0.912 27 H 0.117 0.883 28 H 0.174 0.826 29 H 0.259 0.741 30 H 0.288 0.712 31 H 0.452 0.548 32 H 0.249 0.751 33 H 0.222 0.778 34 H 0.118 0.882 35 H 0.120 0.880 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 60.044 6.838 -31.337 68.074 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 -0.260 4.260 2 C -0.121 4.121 3 C -0.018 4.018 4 H 0.199 0.801 5 C 0.005 3.995 6 C 0.329 3.671 7 O -0.060 6.060 8 O -0.071 6.071 9 N -0.829 5.829 10 S 2.808 3.192 11 O -0.971 6.971 12 O -0.886 6.886 13 C -0.737 4.737 14 C -0.038 4.038 15 C -0.093 4.093 16 C -0.129 4.129 17 C 0.393 3.607 18 F -0.292 7.292 19 F -0.613 7.613 20 F -0.559 7.559 21 F -0.580 7.580 22 F -0.608 7.608 23 C -0.068 4.068 24 H 0.079 0.921 25 H 0.039 0.961 26 H 0.107 0.893 27 H 0.135 0.865 28 H 0.192 0.808 29 H 0.274 0.726 30 H 0.304 0.696 31 H 0.294 0.706 32 H 0.266 0.734 33 H 0.239 0.761 34 H 0.136 0.864 35 H 0.138 0.862 Dipole moment (debyes) X Y Z Total from point charges 60.306 8.317 -31.346 68.473 hybrid contribution -3.228 -1.308 2.665 4.386 sum 57.078 7.009 -28.681 64.262 Atomic orbital electron populations 1.22523 0.97204 1.03689 1.02588 1.22423 0.92204 0.86990 1.10434 1.23484 0.91799 0.98294 0.88267 0.80133 1.28677 0.91114 0.58752 1.20934 1.23603 0.87697 0.84311 0.71478 1.91784 1.53204 0.95995 1.65007 1.91561 1.18792 1.30950 1.65788 1.56488 1.56845 1.51590 1.18024 1.01685 0.71431 0.73031 0.73062 1.93683 1.85641 1.80116 1.37705 1.93680 1.79169 1.58068 1.57727 1.31558 1.23959 1.16911 1.01295 1.21961 0.96446 0.92419 0.93022 1.22007 0.92321 0.95235 0.99767 1.22257 1.03057 0.98291 0.89310 1.25046 0.76057 0.88745 0.70864 1.99920 1.71725 1.64016 1.93496 1.99899 1.91526 1.71634 1.98195 1.99884 1.66407 1.97454 1.92110 1.99881 1.94521 1.73080 1.90528 1.99879 1.88729 1.79133 1.93064 1.20740 0.90218 0.94336 1.01554 0.92128 0.96135 0.89294 0.86495 0.80814 0.72561 0.69641 0.70635 0.73448 0.76112 0.86405 0.86249 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 227. 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 -0.20 -1.95 8.49 71.98 0.61 -1.34 16 2 C -0.08 1.31 5.60 30.59 0.17 1.48 16 3 C 0.09 -1.99 1.93 44.99 0.09 -1.90 16 4 H 0.18 -4.75 7.35 -2.39 -0.02 -4.77 16 5 C 0.04 -1.72 5.46 29.85 0.16 -1.56 16 6 C 0.52 -14.28 7.92 71.24 0.56 -13.72 16 7 O -0.16 2.61 13.01 26.25 0.34 2.95 16 8 O -0.17 4.07 18.00 19.07 0.34 4.41 16 9 N -1.06 7.46 4.29 -169.40 -0.73 6.73 16 10 S 2.73 33.68 5.54 -56.49 -0.31 33.37 16 11 O -0.98 -27.89 17.45 -128.00 -2.23 -30.13 16 12 O -0.90 -4.70 13.43 -118.72 -1.59 -6.29 16 13 C -0.66 -18.48 3.81 22.27 0.08 -18.39 16 14 C -0.02 -0.36 7.66 22.27 0.17 -0.19 16 15 C -0.08 -2.14 9.92 22.27 0.22 -1.92 16 16 C -0.11 -6.33 8.62 22.27 0.19 -6.14 16 17 C 0.40 29.93 4.82 22.27 0.11 30.04 16 18 F -0.29 -35.23 16.66 44.97 0.75 -34.48 16 19 F -0.61 -69.79 15.32 44.97 0.69 -69.10 16 20 F -0.56 -59.51 15.30 44.97 0.69 -58.83 16 21 F -0.58 -63.58 15.31 44.97 0.69 -62.89 16 22 F -0.61 -69.00 15.32 44.97 0.69 -68.31 16 23 C -0.05 -2.74 6.47 22.27 0.14 -2.59 16 24 H 0.06 1.04 8.14 -2.39 -0.02 1.02 16 25 H 0.02 0.48 4.91 -2.38 -0.01 0.47 16 26 H 0.09 0.44 6.10 -2.39 -0.01 0.42 16 27 H 0.12 -2.00 8.14 -2.39 -0.02 -2.02 16 28 H 0.17 -4.86 8.14 -2.39 -0.02 -4.88 16 29 H 0.26 -12.05 8.14 -2.39 -0.02 -12.07 16 30 H 0.29 -14.99 8.14 -2.38 -0.02 -15.01 16 31 H 0.45 -5.33 8.96 -96.74 -0.87 -6.20 16 32 H 0.25 -0.47 7.50 -2.91 -0.02 -0.49 16 33 H 0.22 3.10 8.06 -2.91 -0.02 3.08 16 34 H 0.12 7.90 7.40 -2.91 -0.02 7.88 16 35 H 0.12 7.80 7.10 -2.91 -0.02 7.78 16 Total: -1.00 -324.32 318.41 0.74 -323.58 By element: Atomic # 1 Polarization: -23.69 SS G_CDS: -1.10 Total: -24.78 kcal Atomic # 6 Polarization: -18.76 SS G_CDS: 2.52 Total: -16.24 kcal Atomic # 7 Polarization: 7.46 SS G_CDS: -0.73 Total: 6.73 kcal Atomic # 8 Polarization: -25.92 SS G_CDS: -3.14 Total: -29.06 kcal Atomic # 9 Polarization: -297.11 SS G_CDS: 3.50 Total: -293.60 kcal Atomic # 16 Polarization: 33.68 SS G_CDS: -0.31 Total: 33.37 kcal Total: -324.32 0.74 -323.58 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. REAL300008200059.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 521.273 kcal (2) G-P(sol) polarization free energy of solvation -324.325 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 196.948 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.742 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -323.582 kcal (6) G-S(sol) free energy of system = (1) + (5) 197.691 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.74 seconds