Wall clock time and date at job start Mon Jan 13 2020 22:30:30 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21921 * 1 3 3 O 1.21921 * 120.00117 * 2 1 4 4 C 1.50700 * 120.00064 * 179.97438 * 2 1 3 5 5 C 1.50703 * 109.62761 * 359.97438 * 4 2 1 6 6 O 1.21275 * 120.00303 * 249.62746 * 5 4 2 7 7 N 1.34778 * 119.99481 * 69.63063 * 5 4 2 8 8 C 1.46888 * 120.47044 * 173.50390 * 7 5 4 9 9 C 1.53317 * 108.76802 * 124.53763 * 8 7 5 10 10 C 1.52763 * 109.10310 * 52.53732 * 9 8 7 11 11 C 1.53409 * 113.47977 * 73.23075 * 10 9 8 12 12 C 1.53852 * 86.96905 * 89.38104 * 11 10 9 13 13 C 1.52999 * 113.60151 * 139.72060 * 12 11 10 14 Xx 1.57003 * 109.46958 * 174.99960 * 13 12 11 15 14 O 1.41996 * 120.00566 * 240.00101 * 14 13 12 16 15 O 1.42008 * 119.99679 * 59.99563 * 14 13 12 17 16 C 1.53393 * 113.53125 * 171.07484 * 10 9 8 18 17 C 1.52766 * 113.00115 * 302.21926 * 10 9 8 19 18 C 1.46878 * 120.47751 * 353.52018 * 7 5 4 20 19 C 1.50477 * 109.79008 * 120.48935 * 4 2 1 21 20 C 1.54061 * 112.49541 * 213.95593 * 20 4 2 22 21 C 1.54067 * 112.81900 * 318.27903 * 21 20 4 23 22 C 1.50470 * 112.50011 * 318.28694 * 22 21 20 24 23 C 1.54242 * 108.52018 * 94.14957 * 23 22 21 25 24 C 1.45544 * 112.40631 * 280.01069 * 24 23 22 26 25 H 1.09003 * 109.59149 * 4.75145 * 8 7 5 27 26 H 1.09005 * 109.58738 * 244.32041 * 8 7 5 28 27 H 1.08994 * 109.53391 * 292.65011 * 9 8 7 29 28 H 1.09003 * 109.53671 * 172.41987 * 9 8 7 30 29 H 1.08998 * 113.63515 * 334.86219 * 11 10 9 31 30 H 1.08996 * 113.71467 * 203.90723 * 11 10 9 32 31 H 1.08993 * 113.60059 * 270.50718 * 12 11 10 33 32 H 1.08997 * 109.47438 * 55.00196 * 13 12 11 34 33 H 1.08994 * 109.47471 * 294.99575 * 13 12 11 35 34 H 0.96695 * 114.00597 * 179.97438 * 15 14 13 36 35 H 0.96696 * 113.99856 * 0.02562 * 16 14 13 37 36 H 1.09000 * 113.62932 * 156.14400 * 17 10 9 38 37 H 1.09002 * 113.62885 * 25.19320 * 17 10 9 39 38 H 1.08990 * 109.53210 * 177.66358 * 18 10 9 40 39 H 1.08998 * 109.52940 * 297.88933 * 18 10 9 41 40 H 1.08999 * 109.58842 * 355.24931 * 19 7 5 42 41 H 1.09005 * 109.58580 * 115.67508 * 19 7 5 43 42 H 1.08997 * 108.87330 * 334.73665 * 20 4 2 44 43 H 1.09002 * 108.87479 * 93.17545 * 20 4 2 45 44 H 1.09005 * 108.81253 * 197.42096 * 21 20 4 46 45 H 1.08999 * 108.81773 * 79.14742 * 21 20 4 47 46 H 1.09004 * 108.87471 * 197.50866 * 22 21 20 48 47 H 1.08999 * 108.87580 * 79.06826 * 22 21 20 49 48 H 1.08994 * 109.62743 * 334.44065 * 23 22 21 50 49 H 1.09001 * 109.62692 * 213.85785 * 23 22 21 51 50 H 1.08999 * 108.89491 * 159.26532 * 24 23 22 52 51 H 1.08995 * 108.89951 * 40.76899 * 24 23 22 53 52 H 1.09005 * 108.89517 * 301.18992 * 25 24 23 54 53 H 1.08999 * 108.90034 * 182.69144 * 25 24 23 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 1.9727 -1.3051 0.0006 5 6 0.9966 -2.4532 0.0017 6 8 0.8827 -3.1514 0.9868 7 7 0.2502 -2.7041 -1.0921 8 6 -0.5987 -3.9012 -1.1561 9 6 -2.0392 -3.4690 -1.4545 10 6 -2.0464 -2.5749 -2.6932 11 6 -1.8097 -3.3408 -4.0012 12 6 -3.3349 -3.5307 -4.0706 13 6 -3.9082 -3.3744 -5.4805 14 8 -5.9448 -4.7723 -6.2610 15 8 -6.3250 -2.9559 -4.6469 16 6 -3.4549 -2.2594 -3.2125 17 6 -1.1608 -1.3393 -2.5427 18 6 0.2742 -1.7848 -2.2373 19 6 2.8496 -1.3877 -1.2195 20 6 2.9796 -2.8261 -1.7557 21 6 3.1534 -3.8683 -0.6345 22 6 4.0908 -3.4010 0.4459 23 6 3.2579 -2.7520 1.5702 24 6 2.8682 -1.3858 1.2539 25 1 -0.5649 -4.4248 -0.2006 26 1 -0.2431 -4.5595 -1.9487 27 1 -2.4375 -2.9162 -0.6038 28 1 -2.6536 -4.3505 -1.6378 29 1 -1.2591 -4.2721 -3.8688 30 1 -1.4095 -2.7227 -4.8048 31 1 -3.6857 -4.4323 -3.5687 32 1 -3.3945 -4.0554 -6.1591 33 1 -3.7659 -2.3482 -5.8189 34 1 -6.8995 -4.9044 -6.1833 35 1 -5.8909 -2.2559 -4.1404 36 1 -3.5094 -1.3411 -3.7971 37 1 -4.2272 -2.3210 -2.4457 38 1 -1.1749 -0.7658 -3.4694 39 1 -1.5325 -0.7220 -1.7250 40 1 0.8832 -0.9141 -1.9942 41 1 0.6914 -2.2941 -3.1061 42 1 2.4265 -0.7567 -2.0011 43 1 3.8420 -1.0145 -0.9664 44 1 3.8426 -2.8770 -2.4198 45 1 2.0843 -3.0705 -2.3272 46 1 3.5446 -4.7894 -1.0667 47 1 2.1793 -4.0750 -0.1911 48 1 4.7860 -2.6686 0.0358 49 1 4.6436 -4.2518 0.8442 50 1 3.8462 -2.7477 2.4878 51 1 2.3591 -3.3469 1.7322 52 1 3.7669 -0.7926 1.0844 53 1 2.3263 -0.9678 2.1023 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 No. of singly occupied orbitals= 1 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) 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850810.mol2 54 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 22:30:30 Heat of formation + Delta-G solvation = -36.806693 kcal Electronic energy + Delta-G solvation = -36028.724175 eV Core-core repulsion = 31522.322399 eV Total energy + Delta-G solvation = -4506.401776 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 339.228 amu Computer time = 1.99 seconds Orbital eigenvalues (eV) -41.46158 -40.42283 -37.16732 -36.59388 -35.68967 -32.67963 -32.36569 -31.80501 -31.71850 -31.53741 -31.16390 -30.49797 -27.86158 -26.38451 -25.34588 -24.28316 -23.47124 -23.21355 -21.03261 -20.68470 -19.51728 -19.38018 -18.51157 -17.57618 -16.08930 -15.99775 -15.66664 -15.19707 -15.05314 -14.90906 -14.67316 -14.40203 -14.20760 -14.06581 -13.71123 -13.64331 -13.40830 -13.34926 -13.23033 -13.02263 -12.87901 -12.75734 -12.55845 -12.20177 -12.04742 -11.82103 -11.73656 -11.53428 -11.52183 -11.43454 -11.00254 -10.90720 -10.61704 -10.55722 -10.39318 -10.24742 -10.14453 -10.07957 -9.87600 -9.85661 -9.63780 -9.42402 -8.73315 -8.48675 -7.97631 -7.76693 -7.64986 -7.15022 -5.36929 -1.37866 3.40889 3.55600 3.60198 3.66138 3.84475 4.02482 4.24286 4.40825 4.50050 4.90910 5.02885 5.05895 5.10528 5.15591 5.23063 5.23473 5.27557 5.32267 5.35086 5.46442 5.48419 5.62415 5.64958 5.68210 5.69235 5.74853 5.81794 5.88893 5.93176 5.97492 6.00401 6.11875 6.12743 6.16528 6.22477 6.27907 6.31155 6.39789 6.53727 6.63676 6.69539 6.72419 6.75057 6.78704 6.83919 6.95466 7.01809 7.14527 7.36038 7.45363 7.77098 8.05996 8.97661 10.34186 10.74278 Molecular weight = 339.23amu Principal moments of inertia in cm(-1) A = 0.019240 B = 0.003563 C = 0.003345 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1454.940468 B = 7856.825214 C = 8368.130758 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.679 6.679 2 C 0.512 3.488 3 O -0.684 6.684 4 C -0.147 4.147 5 C 0.579 3.421 6 O -0.557 6.557 7 N -0.600 5.600 8 C 0.113 3.887 9 C -0.111 4.111 10 C -0.067 4.067 11 C -0.102 4.102 12 C -0.170 4.170 13 C 0.315 3.685 14 O -0.653 6.653 15 O -0.700 6.700 16 C -0.129 4.129 17 C -0.118 4.118 18 C 0.112 3.888 19 C -0.093 4.093 20 C -0.128 4.128 21 C -0.139 4.139 22 C -0.109 4.109 23 C -0.162 4.162 24 C -0.069 4.069 25 H 0.090 0.910 26 H 0.057 0.943 27 H 0.079 0.921 28 H 0.070 0.930 29 H 0.092 0.908 30 H 0.095 0.905 31 H 0.134 0.866 32 H 0.135 0.865 33 H 0.130 0.870 34 H 0.341 0.659 35 H 0.307 0.693 36 H 0.094 0.906 37 H 0.087 0.913 38 H 0.066 0.934 39 H 0.098 0.902 40 H 0.107 0.893 41 H 0.051 0.949 42 H 0.064 0.936 43 H 0.065 0.935 44 H 0.052 0.948 45 H 0.067 0.933 46 H 0.046 0.954 47 H 0.083 0.917 48 H 0.055 0.945 49 H 0.051 0.949 50 H 0.042 0.958 51 H 0.122 0.878 52 H 0.056 0.944 53 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.483 -9.286 -9.592 13.580 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 -0.595 6.595 2 C 0.345 3.655 3 O -0.599 6.599 4 C -0.153 4.153 5 C 0.372 3.628 6 O -0.438 6.438 7 N -0.332 5.332 8 C -0.010 4.010 9 C -0.149 4.149 10 C -0.067 4.067 11 C -0.139 4.139 12 C -0.188 4.188 13 C 0.269 3.731 14 O -0.485 6.485 15 O -0.523 6.523 16 C -0.166 4.166 17 C -0.156 4.156 18 C -0.010 4.010 19 C -0.131 4.131 20 C -0.166 4.166 21 C -0.177 4.177 22 C -0.147 4.147 23 C -0.199 4.199 24 C -0.107 4.107 25 H 0.109 0.891 26 H 0.075 0.925 27 H 0.098 0.902 28 H 0.089 0.911 29 H 0.110 0.890 30 H 0.113 0.887 31 H 0.152 0.848 32 H 0.153 0.847 33 H 0.148 0.852 34 H 0.176 0.824 35 H 0.138 0.862 36 H 0.113 0.887 37 H 0.105 0.895 38 H 0.084 0.916 39 H 0.117 0.883 40 H 0.124 0.876 41 H 0.069 0.931 42 H 0.082 0.918 43 H 0.083 0.917 44 H 0.071 0.929 45 H 0.085 0.915 46 H 0.065 0.935 47 H 0.101 0.899 48 H 0.074 0.926 49 H 0.069 0.931 50 H 0.061 0.939 51 H 0.139 0.861 52 H 0.075 0.925 53 H 0.072 0.928 Dipole moment (debyes) X Y Z Total from point charges 2.591 -9.720 -9.540 13.864 hybrid contribution -0.571 0.023 0.174 0.597 sum 2.020 -9.697 -9.366 13.632 Atomic orbital electron populations 1.90664 1.17028 1.89909 1.61884 1.17701 0.86122 0.84927 0.76735 1.90669 1.73992 1.33028 1.62165 1.22074 0.96400 0.99734 0.97047 1.20135 0.79061 0.82867 0.80699 1.90257 1.68460 1.52074 1.33032 1.47752 1.44346 1.23768 1.17354 1.21429 0.89333 0.87810 1.02437 1.21713 0.97327 0.98756 0.97093 1.21465 0.95418 0.96588 0.93224 1.23325 0.88610 1.02595 0.99396 1.23987 0.96207 1.03982 0.94653 1.32060 0.39739 1.02138 0.99191 1.93352 1.25628 1.59437 1.70123 1.94024 1.35999 1.53802 1.68431 1.23303 0.98347 0.95425 0.99573 1.21886 0.95002 0.95651 1.03104 1.21932 0.97401 0.94363 0.87351 1.21280 0.99789 0.95479 0.96553 1.22234 1.01418 0.94991 0.97952 1.21687 1.02078 0.97367 0.96533 1.21229 0.97642 0.99429 0.96352 1.21313 1.02843 0.98936 0.96790 1.19909 0.97824 0.96702 0.96233 0.89146 0.92456 0.90194 0.91139 0.88968 0.88664 0.84812 0.84665 0.85239 0.82408 0.86198 0.88724 0.89454 0.91562 0.88308 0.87557 0.93116 0.91773 0.91673 0.92931 0.91478 0.93501 0.89920 0.92584 0.93068 0.93936 0.86089 0.92540 0.92840 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 20. 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 -0.68 -20.72 14.53 -20.23 -0.29 -21.01 16 2 C 0.51 14.76 4.98 36.01 0.18 14.94 16 3 O -0.68 -22.10 17.75 -20.23 -0.36 -22.46 16 4 C -0.15 -3.35 0.43 -157.42 -0.07 -3.42 16 5 C 0.58 12.22 2.65 -10.98 -0.03 12.19 16 6 O -0.56 -12.57 11.22 5.56 0.06 -12.51 16 7 N -0.60 -10.21 1.92 -172.68 -0.33 -10.55 16 8 C 0.11 1.52 6.29 -3.67 -0.02 1.49 16 9 C -0.11 -1.27 5.20 -26.69 -0.14 -1.41 16 10 C -0.07 -0.64 0.76 -154.34 -0.12 -0.76 16 11 C -0.10 -0.56 6.41 -26.08 -0.17 -0.72 16 12 C -0.17 -0.97 3.81 -89.74 -0.34 -1.31 16 13 C 0.32 1.64 8.89 37.16 0.33 1.97 16 14 O -0.65 -11.05 17.78 -57.73 -1.03 -12.08 16 15 O -0.70 -12.20 17.73 -57.73 -1.02 -13.22 16 16 C -0.13 -1.00 5.54 -26.09 -0.14 -1.15 16 17 C -0.12 -1.61 5.17 -26.68 -0.14 -1.75 16 18 C 0.11 1.75 3.34 -3.67 -0.01 1.74 16 19 C -0.09 -1.79 3.74 -27.44 -0.10 -1.89 16 20 C -0.13 -1.96 5.06 -25.62 -0.13 -2.09 16 21 C -0.14 -2.19 5.27 -27.44 -0.14 -2.33 16 22 C -0.11 -1.75 5.61 -27.35 -0.15 -1.91 16 23 C -0.16 -3.06 5.16 -29.60 -0.15 -3.22 16 24 C -0.07 -1.52 4.16 -29.59 -0.12 -1.64 16 25 H 0.09 1.37 6.98 -51.93 -0.36 1.01 16 26 H 0.06 0.61 7.41 -51.93 -0.38 0.22 16 27 H 0.08 1.16 8.14 -51.93 -0.42 0.73 16 28 H 0.07 0.63 7.31 -51.93 -0.38 0.25 16 29 H 0.09 0.47 7.32 -51.93 -0.38 0.09 16 30 H 0.09 0.34 8.04 -51.93 -0.42 -0.08 16 31 H 0.13 0.89 7.61 -51.93 -0.39 0.50 16 32 H 0.14 0.32 8.14 -51.93 -0.42 -0.10 16 33 H 0.13 0.24 7.84 -51.93 -0.41 -0.16 16 34 H 0.34 5.44 9.20 45.56 0.42 5.86 16 35 H 0.31 4.17 7.65 45.56 0.35 4.51 16 36 H 0.09 0.61 7.85 -51.93 -0.41 0.20 16 37 H 0.09 0.80 8.09 -51.93 -0.42 0.38 16 38 H 0.07 0.73 8.12 -51.93 -0.42 0.31 16 39 H 0.10 1.84 6.95 -51.93 -0.36 1.48 16 40 H 0.11 2.11 2.81 -51.93 -0.15 1.96 16 41 H 0.05 0.62 6.79 -51.93 -0.35 0.27 16 42 H 0.06 1.25 5.73 -51.93 -0.30 0.95 16 43 H 0.06 1.25 6.63 -51.93 -0.34 0.90 16 44 H 0.05 0.70 8.14 -51.93 -0.42 0.28 16 45 H 0.07 0.95 4.49 -51.93 -0.23 0.72 16 46 H 0.05 0.64 8.14 -51.93 -0.42 0.22 16 47 H 0.08 1.46 4.10 -51.93 -0.21 1.25 16 48 H 0.06 0.89 6.98 -51.93 -0.36 0.53 16 49 H 0.05 0.73 8.14 -51.93 -0.42 0.31 16 50 H 0.04 0.73 8.14 -51.93 -0.42 0.31 16 51 H 0.12 2.52 4.22 -54.96 -0.23 2.29 16 52 H 0.06 1.22 7.47 -51.93 -0.39 0.83 16 53 H 0.05 1.30 7.96 -51.93 -0.41 0.88 16 LS Contribution 369.79 15.07 5.57 5.57 Total: -1.00 -42.65 369.79 -7.96 -50.61 By element: Atomic # 1 Polarization: 35.99 SS G_CDS: -9.09 Total: 26.90 kcal Atomic # 6 Polarization: 10.22 SS G_CDS: -1.48 Total: 8.74 kcal Atomic # 7 Polarization: -10.21 SS G_CDS: -0.33 Total: -10.55 kcal Atomic # 8 Polarization: -78.64 SS G_CDS: -2.64 Total: -81.28 kcal Total LS contribution 5.57 Total: 5.57 kcal Total: -42.65 -7.96 -50.61 kcal The number of atoms in the molecule is 53 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. REAL300009850810.mol2 54 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 13.802 kcal (2) G-P(sol) polarization free energy of solvation -42.646 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -28.843 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.963 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.609 kcal (6) G-S(sol) free energy of system = (1) + (5) -36.807 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.99 seconds