Wall clock time and date at job start Mon Jan 13 2020 20:55:43 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 1.52998 * 1 3 3 C 1.52996 * 110.34799 * 2 1 4 4 O 1.44313 * 110.39308 * 122.30245 * 2 1 3 5 Xx 1.43466 * 104.66689 * 142.48245 * 4 2 1 6 5 C 1.56998 * 127.55898 * 140.38775 * 5 4 2 7 6 C 1.53047 * 109.46094 * 180.02562 * 6 5 4 8 7 C 1.53190 * 109.30964 * 178.62636 * 7 6 5 9 8 N 1.46925 * 108.77555 * 54.63596 * 8 7 6 10 9 C 1.34776 * 120.62914 * 126.36231 * 9 8 7 11 10 O 1.21283 * 120.00492 * 0.02562 * 10 9 8 12 11 C 1.50705 * 119.99905 * 179.97438 * 10 9 8 13 12 C 1.54925 * 110.59433 * 294.87234 * 12 10 9 14 13 C 1.54993 * 102.81677 * 203.54051 * 13 12 10 15 14 C 1.53872 * 104.06318 * 37.57361 * 14 13 12 16 15 C 1.52571 * 120.78711 * 120.86083 * 15 14 13 17 16 C 1.52547 * 120.82386 * 192.34658 * 15 14 13 18 17 C 1.50701 * 117.50603 * 142.33920 * 17 15 14 19 18 O 1.21921 * 119.99714 * 149.99638 * 18 17 15 20 19 O 1.21921 * 120.00277 * 329.99615 * 18 17 15 21 20 C 1.53484 * 107.06695 * 336.66401 * 15 14 13 22 21 C 1.46920 * 118.74136 * 306.63925 * 9 8 7 23 22 C 1.52767 * 109.00669 * 53.31009 * 22 9 8 24 23 O 1.43473 * 104.88663 * 320.65299 * 5 4 2 25 24 C 1.43956 * 104.84880 * 39.29249 * 24 5 4 26 25 C 1.53001 * 110.53095 * 217.70596 * 25 24 5 27 26 C 1.52997 * 110.31470 * 95.39257 * 25 24 5 28 27 H 1.08995 * 109.47650 * 299.15085 * 1 2 3 29 28 H 1.08999 * 109.47443 * 59.15474 * 1 2 3 30 29 H 1.09008 * 109.47175 * 179.15264 * 1 2 3 31 30 H 1.09002 * 109.46938 * 180.84692 * 3 2 1 32 31 H 1.09000 * 109.47333 * 300.84292 * 3 2 1 33 32 H 1.08996 * 109.47420 * 60.84621 * 3 2 1 34 33 H 1.09000 * 109.45823 * 299.97337 * 6 5 4 35 34 H 1.08995 * 109.49653 * 58.67608 * 7 6 5 36 35 H 1.08997 * 109.52096 * 298.59595 * 7 6 5 37 36 H 1.09001 * 109.58918 * 294.84497 * 8 7 6 38 37 H 1.09005 * 109.70336 * 174.49129 * 8 7 6 39 38 H 1.08993 * 110.42726 * 57.47852 * 12 10 9 40 39 H 1.09003 * 110.74232 * 321.87054 * 13 12 10 41 40 H 1.09001 * 110.73941 * 85.20846 * 13 12 10 42 41 H 1.09005 * 110.50785 * 156.21933 * 14 13 12 43 42 H 1.08996 * 110.51285 * 278.78688 * 14 13 12 44 43 H 1.09004 * 117.50687 * 217.72131 * 16 15 14 45 44 H 1.09004 * 117.51172 * 2.80458 * 16 15 14 46 45 H 1.09002 * 117.51239 * 357.29146 * 17 15 14 47 46 H 1.08993 * 110.06711 * 240.65127 * 21 15 14 48 47 H 1.09000 * 110.06589 * 119.11872 * 21 15 14 49 48 H 1.08996 * 109.59225 * 173.14311 * 22 9 8 50 49 H 1.09002 * 109.58785 * 293.57056 * 22 9 8 51 50 H 1.09000 * 109.56395 * 185.55646 * 23 22 9 52 51 H 1.08996 * 109.36168 * 65.49764 * 23 22 9 53 52 H 1.08995 * 109.47288 * 175.40137 * 26 25 24 54 53 H 1.08998 * 109.47310 * 295.40619 * 26 25 24 55 54 H 1.09009 * 109.46992 * 55.40456 * 26 25 24 56 55 H 1.09004 * 109.47014 * 304.72185 * 27 25 24 57 56 H 1.08994 * 109.47082 * 64.71786 * 27 25 24 58 57 H 1.08998 * 109.47132 * 184.72157 * 27 25 24 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 2.0620 1.4345 0.0000 4 8 2.0329 -0.7229 1.1433 5 6 4.5597 -1.6290 1.3942 6 6 5.5070 -2.4237 0.4923 7 6 6.8525 -2.6016 1.2027 8 7 6.6159 -3.2135 2.5173 9 6 7.2689 -4.3353 2.8801 10 8 8.0609 -4.8492 2.1188 11 6 7.0157 -4.9507 4.2323 12 6 7.4914 -4.0016 5.3606 13 6 7.7347 -4.9709 6.5454 14 6 8.3252 -6.2286 5.8844 15 6 9.7054 -6.7442 6.2806 16 6 8.4512 -7.5347 6.6625 17 6 8.1831 -8.8171 5.9178 18 8 8.7548 -9.8430 6.2452 19 8 7.3946 -8.8288 4.9879 20 6 7.8743 -6.2203 4.4173 21 6 5.6495 -2.5827 3.4265 22 6 4.3215 -2.4018 2.6934 23 8 2.8275 -1.8610 -0.6588 24 6 2.0674 -0.7751 -1.2203 25 6 0.9089 -1.3109 -2.0640 26 6 2.9709 0.1236 -2.0670 27 1 -0.3634 0.5005 0.8974 28 1 -0.3634 0.5269 -0.8823 29 1 -0.3634 -1.0276 -0.0152 30 1 3.1518 1.4178 -0.0152 31 1 1.6943 1.9584 -0.8823 32 1 1.7190 1.9493 0.8974 33 1 5.0044 -0.6606 1.6236 34 1 5.6578 -1.8837 -0.4425 35 1 5.0746 -3.4018 0.2818 36 1 7.3287 -1.6297 1.3324 37 1 7.4987 -3.2487 0.6094 38 1 5.9579 -5.1849 4.3516 39 1 8.4159 -3.4983 5.0775 40 1 6.7159 -3.2766 5.6078 41 1 8.4455 -4.5406 7.2510 42 1 6.7953 -5.2052 7.0462 43 1 10.3364 -7.1518 5.4908 44 1 10.2302 -6.2170 7.0773 45 1 8.1505 -7.5276 7.7102 46 1 7.2796 -7.1085 4.2038 47 1 8.7426 -6.1838 3.7594 48 1 5.4998 -3.2185 4.2991 49 1 6.0254 -1.6092 3.7413 50 1 3.6284 -1.8463 3.3252 51 1 3.8999 -3.3801 2.4626 52 1 0.2981 -0.4784 -2.4130 53 1 1.3050 -1.8553 -2.9212 54 1 0.2981 -1.9809 -1.4587 55 1 3.8126 0.4641 -1.4639 56 1 3.3419 -0.4384 -2.9241 57 1 2.4019 0.9852 -2.4162 There are 73 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 73 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=WATER REAL300008430922.mol2 58 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 20:55:43 Heat of formation + Delta-G solvation = -97.680546 kcal Electronic energy + Delta-G solvation = -36931.518672 eV Core-core repulsion = 32138.713448 eV Total energy + Delta-G solvation = -4792.805224 eV No. of doubly occupied orbitals = 73 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 365.243 amu Computer time = 18.95 seconds Orbital eigenvalues (eV) -41.88837 -40.51014 -39.05386 -38.95159 -38.28407 -35.29015 -34.90854 -33.84751 -33.67686 -32.63551 -31.49229 -29.90686 -29.85124 -29.47105 -27.54990 -26.42777 -26.01874 -24.73239 -24.43938 -22.99611 -22.91776 -21.53679 -20.50641 -20.12817 -19.25437 -18.49960 -18.47110 -17.24911 -17.04364 -16.54071 -16.47467 -16.19972 -16.11905 -15.71840 -15.68580 -15.57183 -15.28976 -15.13476 -15.09317 -14.75147 -14.40271 -14.23687 -14.17137 -14.13971 -13.77460 -13.61394 -13.39595 -13.35144 -13.19444 -13.06333 -12.96332 -12.88075 -12.82075 -12.53676 -12.35432 -12.25748 -12.21961 -12.12027 -12.02429 -11.87155 -11.75950 -11.69981 -11.57433 -11.00846 -10.88753 -10.57053 -10.32634 -10.16954 -10.13873 -9.72258 -9.44198 -9.42518 -9.04604 -5.40333 -1.92773 1.43141 1.62047 2.71438 2.82631 2.87055 3.09800 3.25973 3.31244 3.40829 3.46909 3.59297 3.79806 3.90390 3.96053 3.99286 4.04766 4.07015 4.16707 4.18739 4.21413 4.32356 4.33198 4.36191 4.39624 4.46315 4.57623 4.58364 4.62382 4.62691 4.64420 4.66525 4.70873 4.71457 4.75907 4.78229 4.83901 4.84633 4.85628 4.90301 4.93047 5.01750 5.05632 5.06575 5.08812 5.15227 5.16456 5.21024 5.23832 5.25595 5.33979 5.40661 5.46981 5.68131 5.71110 5.98712 6.22650 6.78772 6.96064 8.00657 8.34381 Molecular weight = 365.24amu Principal moments of inertia in cm(-1) A = 0.018513 B = 0.001926 C = 0.001912 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1512.080117 B =14534.205924 C =14639.199391 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.148 4.148 2 C 0.138 3.862 3 C -0.142 4.142 4 O -0.639 6.639 5 C 0.369 3.631 6 C -0.174 4.174 7 C 0.134 3.866 8 N -0.619 5.619 9 C 0.533 3.467 10 O -0.568 6.568 11 C -0.108 4.108 12 C -0.094 4.094 13 C -0.080 4.080 14 C -0.096 4.096 15 C -0.147 4.147 16 C -0.228 4.228 17 C 0.491 3.509 18 O -0.749 6.749 19 O -0.714 6.714 20 C -0.102 4.102 21 C 0.122 3.878 22 C -0.184 4.184 23 O -0.644 6.644 24 C 0.139 3.861 25 C -0.148 4.148 26 C -0.143 4.143 27 H 0.057 0.943 28 H 0.075 0.925 29 H 0.037 0.963 30 H 0.065 0.935 31 H 0.072 0.928 32 H 0.059 0.941 33 H 0.203 0.797 34 H 0.130 0.870 35 H 0.076 0.924 36 H 0.141 0.859 37 H 0.104 0.896 38 H 0.115 0.885 39 H 0.082 0.918 40 H 0.130 0.870 41 H 0.093 0.907 42 H 0.081 0.919 43 H 0.057 0.943 44 H 0.131 0.869 45 H 0.113 0.887 46 H 0.067 0.933 47 H 0.043 0.957 48 H 0.137 0.863 49 H 0.151 0.849 50 H 0.142 0.858 51 H 0.083 0.917 52 H 0.076 0.924 53 H 0.052 0.948 54 H 0.036 0.964 55 H 0.065 0.935 56 H 0.052 0.948 57 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.057 35.373 -6.250 36.428 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 -0.205 4.205 2 C 0.081 3.919 3 C -0.199 4.199 4 O -0.580 6.580 5 C 0.348 3.652 6 C -0.211 4.211 7 C 0.012 3.988 8 N -0.351 5.351 9 C 0.323 3.677 10 O -0.446 6.446 11 C -0.129 4.129 12 C -0.131 4.131 13 C -0.118 4.118 14 C -0.096 4.096 15 C -0.184 4.184 16 C -0.248 4.248 17 C 0.331 3.669 18 O -0.668 6.668 19 O -0.632 6.632 20 C -0.140 4.140 21 C 0.001 3.999 22 C -0.222 4.222 23 O -0.585 6.585 24 C 0.082 3.918 25 C -0.205 4.205 26 C -0.200 4.200 27 H 0.075 0.925 28 H 0.093 0.907 29 H 0.056 0.944 30 H 0.084 0.916 31 H 0.091 0.909 32 H 0.077 0.923 33 H 0.220 0.780 34 H 0.148 0.852 35 H 0.095 0.905 36 H 0.159 0.841 37 H 0.122 0.878 38 H 0.133 0.867 39 H 0.101 0.899 40 H 0.148 0.852 41 H 0.112 0.888 42 H 0.100 0.900 43 H 0.076 0.924 44 H 0.149 0.851 45 H 0.131 0.869 46 H 0.085 0.915 47 H 0.061 0.939 48 H 0.155 0.845 49 H 0.169 0.831 50 H 0.160 0.840 51 H 0.102 0.898 52 H 0.095 0.905 53 H 0.070 0.930 54 H 0.056 0.944 55 H 0.084 0.916 56 H 0.071 0.929 57 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges -5.359 34.327 -6.461 35.339 hybrid contribution -0.958 -1.517 -0.843 1.982 sum -6.317 32.811 -7.305 34.202 Atomic orbital electron populations 1.22431 0.95476 1.00894 1.01695 1.23088 0.91254 0.89660 0.87880 1.22430 1.01896 0.93626 1.01957 1.94888 1.76474 1.59652 1.27018 1.32647 0.46005 1.04307 0.82230 1.23182 0.92467 1.03112 1.02384 1.22059 0.91481 1.02396 0.82876 1.48501 1.42575 1.26231 1.17837 1.20827 0.79124 0.78956 0.88745 1.90724 1.37106 1.61977 1.54794 1.22168 1.02186 0.96037 0.92494 1.22680 1.03361 0.96016 0.91031 1.21973 1.01327 0.90803 0.97653 1.21804 0.97964 0.94344 0.95491 1.22924 0.90211 1.02280 1.02964 1.23155 1.06048 0.94964 1.00642 1.18626 0.79415 0.87034 0.81819 1.90557 1.61061 1.39356 1.75874 1.90439 1.45612 1.89414 1.37748 1.21824 0.99602 0.98585 0.93996 1.22618 0.81819 1.03615 0.91855 1.23272 1.01186 1.03500 0.94192 1.94876 1.69894 1.43164 1.50571 1.23010 0.91992 0.90930 0.85849 1.22447 0.98711 1.00931 0.98424 1.22452 0.99688 0.99441 0.98426 0.92459 0.90667 0.94414 0.91598 0.90900 0.92252 0.78035 0.85153 0.90525 0.84107 0.87787 0.86695 0.89897 0.85205 0.88806 0.90044 0.92398 0.85128 0.86870 0.91513 0.93852 0.84526 0.83107 0.84039 0.89809 0.90474 0.92959 0.94440 0.91580 0.92876 0.90682 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 153. 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 -0.15 -3.55 7.78 71.98 0.56 -2.99 16 2 C 0.14 3.57 1.57 -10.38 -0.02 3.56 16 3 C -0.14 -2.47 7.79 71.98 0.56 -1.91 16 4 O -0.64 -20.41 14.24 -125.77 -1.79 -22.20 16 5 C 0.37 2.70 6.43 30.62 0.20 2.90 16 6 C -0.17 -1.49 5.38 30.67 0.16 -1.33 16 7 C 0.13 0.84 6.44 86.36 0.56 1.40 16 8 N -0.62 -6.11 2.98 -819.73 -2.44 -8.55 16 9 C 0.53 12.15 7.07 87.66 0.62 12.77 16 10 O -0.57 -19.40 14.84 -3.04 -0.05 -19.45 16 11 C -0.11 -2.61 2.29 -10.41 -0.02 -2.63 16 12 C -0.09 -1.33 5.57 31.93 0.18 -1.15 16 13 C -0.08 -1.78 6.58 31.57 0.21 -1.58 16 14 C -0.10 -3.65 2.43 -52.02 -0.13 -3.77 16 15 C -0.15 -5.99 9.94 30.48 0.30 -5.69 16 16 C -0.23 -11.43 6.11 -11.66 -0.07 -11.50 16 17 C 0.49 33.64 7.59 71.24 0.54 34.18 16 18 O -0.75 -57.37 18.00 19.05 0.34 -57.02 16 19 O -0.71 -51.88 14.74 19.05 0.28 -51.60 16 20 C -0.10 -4.22 5.48 31.23 0.17 -4.04 16 21 C 0.12 0.09 5.51 86.22 0.48 0.57 16 22 C -0.18 -1.00 6.06 30.53 0.19 -0.81 16 23 O -0.64 -21.87 13.64 -125.77 -1.72 -23.59 16 24 C 0.14 3.73 1.56 -10.38 -0.02 3.72 16 25 C -0.15 -3.76 7.78 71.98 0.56 -3.20 16 26 C -0.14 -2.69 7.78 71.98 0.56 -2.13 16 27 H 0.06 1.32 8.14 -2.39 -0.02 1.30 16 28 H 0.07 1.37 7.00 -2.39 -0.02 1.35 16 29 H 0.04 1.06 6.61 -2.38 -0.02 1.04 16 30 H 0.07 0.99 6.62 -2.39 -0.02 0.97 16 31 H 0.07 0.97 7.01 -2.39 -0.02 0.95 16 32 H 0.06 1.01 8.14 -2.39 -0.02 0.99 16 33 H 0.20 -0.90 8.14 -2.39 -0.02 -0.92 16 34 H 0.13 0.95 8.14 -2.39 -0.02 0.93 16 35 H 0.08 1.30 8.14 -2.39 -0.02 1.28 16 36 H 0.14 -0.45 8.14 -2.39 -0.02 -0.47 16 37 H 0.10 1.33 7.00 -2.38 -0.02 1.32 16 38 H 0.12 2.49 7.58 -2.39 -0.02 2.47 16 39 H 0.08 1.09 8.05 -2.39 -0.02 1.07 16 40 H 0.13 0.40 6.31 -2.39 -0.02 0.38 16 41 H 0.09 1.64 8.11 -2.38 -0.02 1.62 16 42 H 0.08 1.71 8.14 -2.39 -0.02 1.69 16 43 H 0.06 2.66 8.14 -2.38 -0.02 2.64 16 44 H 0.13 4.04 8.14 -2.39 -0.02 4.02 16 45 H 0.11 5.13 8.14 -2.39 -0.02 5.11 16 46 H 0.07 3.59 5.06 -2.39 -0.01 3.58 16 47 H 0.04 1.97 6.85 -2.39 -0.02 1.96 16 48 H 0.14 0.08 4.48 -2.39 -0.01 0.06 16 49 H 0.15 -1.36 8.14 -2.39 -0.02 -1.38 16 50 H 0.14 0.54 8.14 -2.39 -0.02 0.52 16 51 H 0.08 1.04 8.14 -2.39 -0.02 1.02 16 52 H 0.08 1.48 6.90 -2.39 -0.02 1.47 16 53 H 0.05 1.32 8.14 -2.39 -0.02 1.30 16 54 H 0.04 1.10 6.72 -2.38 -0.02 1.08 16 55 H 0.07 1.07 6.73 -2.38 -0.02 1.05 16 56 H 0.05 1.03 8.14 -2.39 -0.02 1.01 16 57 H 0.07 1.06 6.91 -2.39 -0.02 1.05 16 Total: -1.00 -125.27 425.65 -0.33 -125.61 By element: Atomic # 1 Polarization: 40.99 SS G_CDS: -0.55 Total: 40.45 kcal Atomic # 6 Polarization: 10.78 SS G_CDS: 5.58 Total: 16.36 kcal Atomic # 7 Polarization: -6.11 SS G_CDS: -2.44 Total: -8.55 kcal Atomic # 8 Polarization: -170.93 SS G_CDS: -2.93 Total: -173.86 kcal Total: -125.27 -0.33 -125.61 kcal The number of atoms in the molecule is 57 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. REAL300008430922.mol2 58 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 27.925 kcal (2) G-P(sol) polarization free energy of solvation -125.272 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -97.346 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.334 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -125.606 kcal (6) G-S(sol) free energy of system = (1) + (5) -97.681 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.95 seconds