Wall clock time and date at job start Mon Jan 13 2020 22:36:19 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 C 2 2 C 1.53009 * 1 3 3 C 1.53004 * 109.46640 * 2 1 4 4 C 1.50695 * 109.46897 * 239.99956 * 2 1 3 5 5 O 1.21917 * 120.00047 * 239.99702 * 4 2 1 6 6 O 1.21920 * 120.00033 * 60.00150 * 4 2 1 7 7 C 1.50698 * 109.47039 * 120.00038 * 2 1 3 8 8 C 1.38367 * 119.85144 * 180.02562 * 7 2 1 9 9 C 1.37953 * 120.14536 * 179.97438 * 8 7 2 10 10 C 1.39581 * 119.85163 * 359.97438 * 9 8 7 11 11 C 1.47850 * 120.14224 * 179.97438 * 10 9 8 12 12 O 1.21554 * 120.00049 * 320.73793 * 11 10 9 13 13 N 1.34772 * 119.99688 * 140.74141 * 11 10 9 14 14 C 1.46898 * 120.47140 * 174.34454 * 13 11 10 15 15 C 1.53318 * 108.76195 * 124.49538 * 14 13 11 16 16 C 1.52755 * 109.10318 * 52.54135 * 15 14 13 17 17 C 1.53417 * 113.48143 * 73.23340 * 16 15 14 18 18 C 1.53841 * 86.97100 * 89.37438 * 17 16 15 19 19 C 1.53003 * 113.59788 * 139.72175 * 18 17 16 20 Xx 1.57011 * 109.46754 * 176.49491 * 19 18 17 21 20 O 1.42000 * 119.99726 * 0.02562 * 20 19 18 22 21 O 1.41999 * 119.99727 * 179.97438 * 20 19 18 23 22 C 1.53561 * 113.45242 * 171.06893 * 16 15 14 24 23 C 1.52758 * 113.00223 * 302.21210 * 16 15 14 25 24 C 1.46877 * 120.47914 * 354.32359 * 13 11 10 26 25 C 1.39577 * 119.71198 * 0.25500 * 10 9 8 27 26 C 1.37953 * 119.85270 * 359.51223 * 26 10 9 28 27 H 1.09001 * 109.46870 * 299.99645 * 1 2 3 29 28 H 1.08994 * 109.47283 * 60.00049 * 1 2 3 30 29 H 1.09007 * 109.46640 * 180.02562 * 1 2 3 31 30 H 1.09001 * 109.46752 * 179.97438 * 3 2 1 32 31 H 1.08998 * 109.46808 * 300.00161 * 3 2 1 33 32 H 1.08998 * 109.46900 * 60.00123 * 3 2 1 34 33 H 1.07997 * 119.92211 * 359.97438 * 8 7 2 35 34 H 1.07995 * 120.07591 * 180.02562 * 9 8 7 36 35 H 1.09002 * 109.58759 * 4.71310 * 14 13 11 37 36 H 1.09002 * 109.70610 * 244.35043 * 14 13 11 38 37 H 1.08998 * 109.53524 * 292.64844 * 15 14 13 39 38 H 1.09003 * 109.53025 * 172.42839 * 15 14 13 40 39 H 1.08998 * 113.62845 * 334.85400 * 17 16 15 41 40 H 1.08996 * 113.70923 * 203.90893 * 17 16 15 42 41 H 1.08993 * 113.60400 * 270.50385 * 18 17 16 43 42 H 1.08999 * 109.47524 * 56.50424 * 19 18 17 44 43 H 1.08996 * 109.47448 * 296.49310 * 19 18 17 45 44 H 0.96693 * 114.00024 * 359.97438 * 21 20 19 46 45 H 0.96705 * 113.99831 * 180.02562 * 22 20 19 47 46 H 1.09002 * 113.63434 * 156.09895 * 23 16 15 48 47 H 1.09002 * 113.68411 * 25.09621 * 23 16 15 49 48 H 1.09004 * 109.53519 * 177.66527 * 24 16 15 50 49 H 1.09005 * 109.53394 * 297.89169 * 24 16 15 51 50 H 1.09003 * 109.58382 * 355.28391 * 25 13 11 52 51 H 1.08995 * 109.59116 * 115.57251 * 25 13 11 53 52 H 1.07999 * 120.06826 * 179.72372 * 26 10 9 54 53 H 1.08000 * 119.92847 * 180.23153 * 27 26 10 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 2.0400 1.4426 0.0000 4 6 2.0324 -0.7104 -1.2304 5 8 2.7333 -1.7016 -1.1186 6 8 1.7378 -0.2939 -2.3378 7 6 2.0324 -0.7104 1.2304 8 6 3.3934 -0.8346 1.4466 9 6 3.8599 -1.4833 2.5712 10 6 2.9555 -2.0144 3.4923 11 6 3.4484 -2.7114 4.6994 12 8 4.4192 -3.4394 4.6272 13 7 2.8213 -2.5396 5.8799 14 6 3.2236 -3.3199 7.0577 15 6 3.5701 -2.3524 8.1954 16 6 2.4073 -1.3829 8.3988 17 6 1.1861 -2.0251 9.0696 18 6 1.8171 -1.6258 10.4146 19 6 0.8036 -1.1061 11.4362 20 8 2.9299 -1.0424 12.9147 21 8 0.7977 -0.3184 13.9041 22 6 2.5523 -0.5092 9.6533 23 6 2.0633 -0.5908 7.1388 24 6 1.7262 -1.5692 6.0074 25 6 1.5839 -1.8899 3.2657 26 6 1.1307 -1.2346 2.1395 27 1 -0.3633 0.5138 0.8900 28 1 -0.3633 0.5138 -0.8899 29 1 -0.3633 -1.0278 0.0005 30 1 3.1300 1.4426 0.0005 31 1 1.6766 1.9563 -0.8900 32 1 1.6766 1.9563 0.8900 33 1 4.0920 -0.4228 0.7334 34 1 4.9224 -1.5792 2.7391 35 1 4.0968 -3.9253 6.8141 36 1 2.4038 -3.9685 7.3664 37 1 4.4697 -1.7936 7.9374 38 1 3.7402 -2.9152 9.1133 39 1 1.1219 -3.1029 8.9199 40 1 0.2486 -1.5114 8.8570 41 1 2.4824 -2.3843 10.8269 42 1 0.0293 -1.8568 11.5943 43 1 0.3492 -0.1884 11.0628 44 1 3.3437 -1.3788 12.1081 45 1 1.3325 -0.1685 14.6957 46 1 1.9939 0.4255 9.6018 47 1 3.5851 -0.3696 9.9727 48 1 1.2035 0.0501 7.3346 49 1 2.9171 0.0216 6.8487 50 1 1.6128 -1.0212 5.0720 51 1 0.7988 -2.0930 6.2388 52 1 0.8791 -2.3026 3.9723 53 1 0.0696 -1.1343 1.9649 There are 71 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 71 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 REAL300009850825.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 22:36:19 Heat of formation + Delta-G solvation = -30.609116 kcal Electronic energy + Delta-G solvation = -35410.209768 eV Core-core repulsion = 30674.935937 eV Total energy + Delta-G solvation = -4735.273831 eV No. of doubly occupied orbitals = 71 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 361.212 amu Computer time = 4.57 seconds Orbital eigenvalues (eV) -41.61260 -40.09849 -38.90025 -36.99912 -36.42295 -33.98346 -32.63513 -32.33574 -31.96624 -31.87737 -31.63619 -30.60896 -29.46472 -28.19561 -26.81922 -26.69945 -24.66282 -24.27491 -23.03124 -22.09623 -21.48980 -20.97882 -19.94340 -18.61155 -17.46920 -17.33143 -16.56846 -16.40460 -15.65555 -15.45731 -15.32568 -15.10157 -14.86574 -14.61585 -14.54434 -14.33281 -14.13484 -14.07751 -13.88337 -13.55550 -13.39827 -13.33150 -13.16888 -13.08902 -12.73494 -12.68957 -12.53924 -12.18090 -12.11165 -12.04073 -11.84313 -11.71026 -11.55503 -11.46238 -11.29287 -11.10160 -11.01663 -10.90191 -10.72456 -10.43518 -10.23051 -10.14665 -10.04808 -9.74558 -8.99639 -8.88990 -8.50770 -8.30527 -7.58501 -7.53718 -6.98034 -5.63665 -1.68879 1.36381 1.83635 2.74270 2.93836 3.18612 3.26306 3.42638 3.66743 3.73989 3.97221 4.06465 4.20277 4.31067 4.47254 4.56666 4.67073 4.73475 4.76208 4.82574 4.86859 5.02006 5.06608 5.12190 5.17805 5.26115 5.29892 5.35371 5.36624 5.40180 5.41893 5.47285 5.56551 5.64682 5.77784 5.78292 5.87580 5.92110 6.02443 6.13842 6.25921 6.26482 6.37140 6.44440 6.47505 6.56663 6.65177 6.74236 6.82454 6.96930 7.02374 7.17545 7.24235 7.32339 7.39601 7.49246 8.13843 10.50405 10.90107 Molecular weight = 361.21amu Principal moments of inertia in cm(-1) A = 0.019284 B = 0.002070 C = 0.001955 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1451.608707 B =13520.537974 C =14320.211089 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.121 4.121 2 C -0.115 4.115 3 C -0.115 4.115 4 C 0.507 3.493 5 O -0.684 6.684 6 O -0.691 6.691 7 C 0.008 3.992 8 C -0.088 4.088 9 C -0.067 4.067 10 C -0.160 4.160 11 C 0.570 3.430 12 O -0.538 6.538 13 N -0.612 5.612 14 C 0.112 3.888 15 C -0.113 4.113 16 C -0.073 4.073 17 C -0.106 4.106 18 C -0.176 4.176 19 C 0.318 3.682 20 O -0.703 6.703 21 O -0.643 6.643 22 C -0.127 4.127 23 C -0.120 4.120 24 C 0.095 3.905 25 C -0.097 4.097 26 C -0.140 4.140 27 H 0.044 0.956 28 H 0.061 0.939 29 H 0.049 0.951 30 H 0.048 0.952 31 H 0.062 0.938 32 H 0.041 0.959 33 H 0.125 0.875 34 H 0.122 0.878 35 H 0.096 0.904 36 H 0.066 0.934 37 H 0.078 0.922 38 H 0.079 0.921 39 H 0.094 0.906 40 H 0.097 0.903 41 H 0.136 0.864 42 H 0.135 0.865 43 H 0.135 0.865 44 H 0.304 0.696 45 H 0.345 0.655 46 H 0.095 0.905 47 H 0.088 0.912 48 H 0.079 0.921 49 H 0.076 0.924 50 H 0.107 0.893 51 H 0.068 0.932 52 H 0.120 0.880 53 H 0.127 0.873 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.294 0.778 23.929 24.756 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 -0.178 4.178 2 C -0.118 4.118 3 C -0.172 4.172 4 C 0.341 3.659 5 O -0.599 6.599 6 O -0.607 6.607 7 C 0.008 3.992 8 C -0.106 4.106 9 C -0.086 4.086 10 C -0.163 4.163 11 C 0.361 3.639 12 O -0.415 6.415 13 N -0.346 5.346 14 C -0.010 4.010 15 C -0.151 4.151 16 C -0.073 4.073 17 C -0.143 4.143 18 C -0.194 4.194 19 C 0.271 3.729 20 O -0.526 6.526 21 O -0.476 6.476 22 C -0.164 4.164 23 C -0.158 4.158 24 C -0.028 4.028 25 C -0.115 4.115 26 C -0.158 4.158 27 H 0.063 0.937 28 H 0.080 0.920 29 H 0.068 0.932 30 H 0.067 0.933 31 H 0.081 0.919 32 H 0.060 0.940 33 H 0.143 0.857 34 H 0.140 0.860 35 H 0.114 0.886 36 H 0.084 0.916 37 H 0.096 0.904 38 H 0.097 0.903 39 H 0.113 0.887 40 H 0.116 0.884 41 H 0.154 0.846 42 H 0.153 0.847 43 H 0.153 0.847 44 H 0.136 0.864 45 H 0.180 0.820 46 H 0.114 0.886 47 H 0.106 0.894 48 H 0.098 0.902 49 H 0.095 0.905 50 H 0.125 0.875 51 H 0.086 0.914 52 H 0.138 0.862 53 H 0.144 0.856 Dipole moment (debyes) X Y Z Total from point charges -6.337 0.325 23.595 24.433 hybrid contribution 0.536 0.070 0.800 0.965 sum -5.801 0.395 24.394 25.078 Atomic orbital electron populations 1.21634 0.94458 1.00979 1.00746 1.21125 0.96516 0.96852 0.97298 1.21542 1.00435 0.94459 1.00764 1.17878 0.79705 0.82891 0.85434 1.90668 1.47141 1.32343 1.89751 1.90632 1.68123 1.73685 1.28298 1.20027 0.93178 0.93019 0.93002 1.20917 0.95723 0.98451 0.95466 1.21038 0.98943 0.95791 0.92847 1.19518 0.94344 1.05788 0.96625 1.18578 0.81890 0.80614 0.82819 1.90754 1.26435 1.38900 1.85388 1.47899 1.36293 1.40931 1.09445 1.21535 1.01583 0.93433 0.84465 1.21758 0.97319 0.97144 0.98909 1.21521 0.95045 0.96286 0.94466 1.23305 0.98979 1.03256 0.88766 1.24119 1.00776 1.02595 0.91874 1.31996 0.85708 1.02865 0.52347 1.94065 1.36919 1.90236 1.31347 1.93331 1.30902 1.91324 1.31998 1.23309 1.02768 0.96318 0.93984 1.21907 1.02708 0.97543 0.93617 1.22154 0.89097 0.90694 1.00816 1.21099 0.93658 0.98896 0.97888 1.21089 1.00009 1.00317 0.94386 0.93743 0.92032 0.93225 0.93289 0.91914 0.93957 0.85727 0.85964 0.88584 0.91578 0.90379 0.90253 0.88718 0.88438 0.84590 0.84718 0.84741 0.86369 0.81987 0.88649 0.89377 0.90225 0.90501 0.87498 0.91410 0.86167 0.85554 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -0.12 -2.40 7.04 37.16 0.26 -2.14 16 2 C -0.12 -2.67 0.77 -156.81 -0.12 -2.80 16 3 C -0.11 -2.31 8.20 37.16 0.30 -2.00 16 4 C 0.51 15.75 6.58 36.00 0.24 15.99 16 5 O -0.68 -23.33 16.00 -20.22 -0.32 -23.65 16 6 O -0.69 -23.72 17.67 -20.23 -0.36 -24.08 16 7 C 0.01 0.17 4.39 -104.53 -0.46 -0.29 16 8 C -0.09 -1.81 7.90 -39.64 -0.31 -2.12 16 9 C -0.07 -1.22 9.63 -39.19 -0.38 -1.60 16 10 C -0.16 -2.55 5.17 -104.96 -0.54 -3.09 16 11 C 0.57 8.35 7.33 -12.33 -0.09 8.26 16 12 O -0.54 -9.78 16.31 5.32 0.09 -9.69 16 13 N -0.61 -5.88 2.94 -173.78 -0.51 -6.40 16 14 C 0.11 0.81 6.29 -3.66 -0.02 0.79 16 15 C -0.11 -0.52 5.20 -26.69 -0.14 -0.66 16 16 C -0.07 -0.19 0.76 -154.25 -0.12 -0.31 16 17 C -0.11 0.00 6.42 -26.08 -0.17 -0.17 16 18 C -0.18 -0.14 2.48 -89.74 -0.22 -0.36 16 19 C 0.32 0.44 9.52 37.16 0.35 0.79 16 20 O -0.70 -9.87 17.75 -57.73 -1.02 -10.90 16 21 O -0.64 -9.05 17.78 -57.73 -1.03 -10.08 16 22 C -0.13 -0.27 6.56 -26.00 -0.17 -0.44 16 23 C -0.12 -0.50 5.26 -26.69 -0.14 -0.64 16 24 C 0.10 0.62 4.78 -3.67 -0.02 0.60 16 25 C -0.10 -1.40 7.35 -39.19 -0.29 -1.69 16 26 C -0.14 -2.38 8.96 -39.64 -0.36 -2.73 16 27 H 0.04 0.69 7.50 -51.93 -0.39 0.30 16 28 H 0.06 1.27 8.09 -51.93 -0.42 0.85 16 29 H 0.05 0.98 7.50 -51.93 -0.39 0.59 16 30 H 0.05 0.97 7.37 -51.93 -0.38 0.59 16 31 H 0.06 1.30 8.09 -51.93 -0.42 0.88 16 32 H 0.04 0.69 8.14 -51.93 -0.42 0.27 16 33 H 0.12 2.72 7.50 -52.49 -0.39 2.32 16 34 H 0.12 2.09 8.05 -52.49 -0.42 1.66 16 35 H 0.10 0.93 6.97 -51.93 -0.36 0.56 16 36 H 0.07 0.35 7.42 -51.93 -0.39 -0.03 16 37 H 0.08 0.50 8.14 -51.93 -0.42 0.08 16 38 H 0.08 0.24 7.31 -51.93 -0.38 -0.14 16 39 H 0.09 0.00 7.32 -51.93 -0.38 -0.38 16 40 H 0.10 -0.16 8.04 -51.93 -0.42 -0.58 16 41 H 0.14 0.19 6.44 -51.93 -0.33 -0.15 16 42 H 0.13 -0.23 8.14 -51.93 -0.42 -0.65 16 43 H 0.13 -0.19 7.88 -51.93 -0.41 -0.60 16 44 H 0.30 2.94 6.22 45.56 0.28 3.22 16 45 H 0.34 4.56 9.20 45.56 0.42 4.98 16 46 H 0.10 0.12 7.87 -51.93 -0.41 -0.29 16 47 H 0.09 0.32 8.04 -51.93 -0.42 -0.10 16 48 H 0.08 0.18 8.12 -51.93 -0.42 -0.24 16 49 H 0.08 0.46 8.14 -51.93 -0.42 0.04 16 50 H 0.11 0.88 4.55 -51.93 -0.24 0.65 16 51 H 0.07 0.31 8.05 -51.93 -0.42 -0.11 16 52 H 0.12 1.30 6.50 -52.49 -0.34 0.96 16 53 H 0.13 1.89 5.87 -52.49 -0.31 1.59 16 LS Contribution 411.50 15.07 6.20 6.20 Total: -1.00 -48.54 411.50 -8.37 -56.91 By element: Atomic # 1 Polarization: 25.30 SS G_CDS: -9.03 Total: 16.28 kcal Atomic # 6 Polarization: 7.79 SS G_CDS: -2.39 Total: 5.41 kcal Atomic # 7 Polarization: -5.88 SS G_CDS: -0.51 Total: -6.40 kcal Atomic # 8 Polarization: -75.76 SS G_CDS: -2.65 Total: -78.40 kcal Total LS contribution 6.20 Total: 6.20 kcal Total: -48.54 -8.37 -56.91 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. REAL300009850825.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 26.301 kcal (2) G-P(sol) polarization free energy of solvation -48.543 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -22.242 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.367 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.910 kcal (6) G-S(sol) free energy of system = (1) + (5) -30.609 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.58 seconds