Wall clock time and date at job start Mon Jan 13 2020 21:03:39 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 N 1.46510 * 1 3 3 C 1.46499 * 119.99799 * 2 1 4 4 C 1.50708 * 109.46704 * 90.00055 * 3 2 1 5 5 C 1.38343 * 119.93975 * 270.01967 * 4 3 2 6 6 C 1.38391 * 120.24499 * 179.97438 * 5 4 3 7 7 C 1.37952 * 120.12121 * 0.02562 * 6 5 4 8 8 C 1.39411 * 119.87509 * 359.70857 * 7 6 5 9 Xx 1.57007 * 120.11959 * 180.29579 * 8 7 6 10 9 O 1.43474 * 127.55377 * 179.97438 * 9 8 7 11 10 C 1.43959 * 104.84294 * 219.55815 * 10 9 8 12 11 C 1.53004 * 110.52340 * 217.70266 * 11 10 9 13 12 C 1.52999 * 110.31503 * 95.39326 * 11 10 9 14 13 C 1.54222 * 104.73797 * 336.59907 * 11 10 9 15 14 C 1.52997 * 110.39140 * 241.00917 * 14 11 10 16 15 C 1.53000 * 110.48572 * 118.67616 * 14 11 10 17 16 O 1.43467 * 127.55701 * 0.25268 * 9 8 7 18 17 C 1.37999 * 119.93620 * 90.00539 * 4 3 2 19 18 C 1.34775 * 120.00166 * 180.02562 * 2 1 3 20 19 O 1.21274 * 120.00029 * 180.02562 * 19 2 1 21 20 C 1.50705 * 119.99854 * 359.97438 * 19 2 1 22 21 C 1.52996 * 109.46931 * 180.02562 * 21 19 2 23 22 C 1.52997 * 109.47329 * 179.97438 * 22 21 19 24 23 C 1.50701 * 109.47463 * 180.02562 * 23 22 21 25 24 N 1.32106 * 126.53248 * 269.68798 * 24 23 22 26 25 N 1.28944 * 107.63648 * 179.87252 * 25 24 23 27 26 N 1.28788 * 108.89400 * 0.39475 * 26 25 24 28 27 N 1.28937 * 108.89349 * 359.75313 * 27 26 25 29 28 H 1.08998 * 109.46740 * 89.99891 * 1 2 3 30 29 H 1.08998 * 109.46709 * 209.99731 * 1 2 3 31 30 H 1.08998 * 109.46885 * 329.99385 * 1 2 3 32 31 H 1.08994 * 109.47222 * 330.00493 * 3 2 1 33 32 H 1.08996 * 109.47517 * 210.00014 * 3 2 1 34 33 H 1.07998 * 119.87755 * 0.02562 * 5 4 3 35 34 H 1.08004 * 119.94186 * 180.02562 * 6 5 4 36 35 H 1.08006 * 120.06401 * 180.02562 * 7 6 5 37 36 H 1.09002 * 109.46869 * 175.40328 * 12 11 10 38 37 H 1.08997 * 109.47666 * 295.40286 * 12 11 10 39 38 H 1.09001 * 109.47137 * 55.40718 * 12 11 10 40 39 H 1.09002 * 109.46577 * 304.71533 * 13 11 10 41 40 H 1.08996 * 109.47463 * 64.71360 * 13 11 10 42 41 H 1.08996 * 109.47132 * 184.71783 * 13 11 10 43 42 H 1.09005 * 109.47159 * 176.73533 * 15 14 11 44 43 H 1.08994 * 109.47894 * 296.73668 * 15 14 11 45 44 H 1.09002 * 109.47060 * 56.73799 * 15 14 11 46 45 H 1.08999 * 109.46812 * 303.20648 * 16 14 11 47 46 H 1.08999 * 109.47312 * 63.20622 * 16 14 11 48 47 H 1.09007 * 109.47277 * 183.21156 * 16 14 11 49 48 H 1.08002 * 120.06049 * 359.97438 * 18 4 3 50 49 H 1.09000 * 109.46816 * 300.00166 * 21 19 2 51 50 H 1.08994 * 109.47013 * 60.00263 * 21 19 2 52 51 H 1.08997 * 109.47650 * 300.00103 * 22 21 19 53 52 H 1.09004 * 109.47202 * 60.00236 * 22 21 19 54 53 H 1.09003 * 109.47298 * 300.00534 * 23 22 21 55 54 H 1.09005 * 109.47265 * 59.99915 * 23 22 21 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4487 1.7037 1.4209 5 6 1.5253 2.5020 2.0721 6 6 1.7493 2.9047 3.3770 7 6 2.8960 2.5119 4.0356 8 6 3.8273 1.7029 3.3861 9 8 6.1874 0.4209 3.6221 10 6 6.5540 -0.4312 4.7229 11 6 8.0676 -0.6535 4.7483 12 6 5.8212 -1.7707 4.6247 13 6 6.1025 0.3375 5.9814 14 6 7.3039 0.6465 6.8769 15 6 5.0562 -0.4680 6.7542 16 8 5.5245 1.5600 5.4761 17 6 3.5991 1.3047 2.0702 18 6 2.1390 -1.1672 -0.0005 19 8 3.3517 -1.1671 -0.0001 20 6 1.3855 -2.4723 -0.0005 21 6 2.3797 -3.6352 -0.0005 22 6 1.6149 -4.9602 0.0001 23 6 2.5942 -6.1057 0.0008 24 7 3.1009 -6.7077 -1.0604 25 7 3.8974 -7.6315 -0.6423 26 7 3.8976 -7.6306 0.6456 27 7 3.1052 -6.7028 1.0625 28 1 -0.3633 0.0000 -1.0277 29 1 -0.3633 -0.8900 0.5138 30 1 -0.3633 0.8899 0.5139 31 1 1.6084 2.0284 -0.5137 32 1 3.1499 1.1385 -0.5138 33 1 0.6260 2.8115 1.5604 34 1 1.0249 3.5276 3.8808 35 1 3.0697 2.8264 5.0541 36 1 8.3351 -1.2319 5.6327 37 1 8.3702 -1.1972 3.8534 38 1 8.5759 0.3103 4.7771 39 1 4.7472 -1.5938 4.5665 40 1 6.1511 -2.3008 3.7313 41 1 6.0431 -2.3718 5.5065 42 1 6.9771 1.2392 7.7315 43 1 7.7443 -0.2863 7.2289 44 1 8.0461 1.2070 6.3085 45 1 4.2144 -0.6930 6.0993 46 1 5.5013 -1.3986 7.1064 47 1 4.7073 0.1137 7.6075 48 1 4.3190 0.6809 1.5611 49 1 0.7592 -2.5302 0.8897 50 1 0.7586 -2.5299 -0.8903 51 1 3.0064 -3.5775 -0.8904 52 1 3.0064 -3.5774 0.8895 53 1 0.9884 -5.0177 0.8903 54 1 0.9878 -5.0183 -0.8897 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019974266.mol2 55 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 21:03:39 Heat of formation + Delta-G solvation = 157.393841 kcal Electronic energy + Delta-G solvation = -36828.744401 eV Core-core repulsion = 32037.982352 eV Total energy + Delta-G solvation = -4790.762050 eV No. of doubly occupied orbitals = 73 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 373.225 amu Computer time = 7.79 seconds Orbital eigenvalues (eV) -40.90899 -40.48843 -39.29810 -38.60319 -35.94176 -34.49329 -33.33375 -32.53669 -31.19491 -30.98881 -30.40723 -30.11537 -29.22476 -28.97783 -27.92938 -27.04161 -25.72240 -25.55411 -22.80713 -22.36508 -22.30606 -21.24242 -20.46583 -19.33371 -19.10682 -17.93636 -17.22869 -17.01844 -16.42265 -16.11667 -15.94957 -15.56980 -15.54729 -15.05836 -14.69487 -14.41636 -14.14853 -13.94129 -13.58722 -13.53332 -13.32662 -13.19029 -13.13036 -13.06132 -12.94619 -12.85263 -12.78332 -12.58902 -12.36213 -12.25934 -12.13792 -11.98522 -11.89743 -11.74331 -11.54277 -11.48996 -11.29557 -11.22902 -11.01945 -10.86377 -10.43579 -9.98347 -9.75068 -9.63017 -9.47657 -9.41513 -9.10661 -9.02022 -8.77322 -8.44868 -8.22296 -8.19502 -7.49790 -4.82254 -1.69461 0.51897 0.64616 2.57812 2.67502 3.16835 4.06771 4.15941 4.33524 4.36403 4.40877 4.48558 4.57604 4.63100 4.66371 4.67854 4.75262 4.78594 4.87550 4.90307 4.97271 5.01820 5.09069 5.18643 5.27311 5.29429 5.30890 5.32523 5.33202 5.36262 5.37607 5.50390 5.54344 5.59858 5.63253 5.66585 5.79142 5.81409 5.82442 5.88972 5.89838 5.90899 5.97083 6.04559 6.07836 6.14286 6.16841 6.22427 6.34161 6.37043 6.48279 6.60803 6.92185 7.00686 7.10858 7.66127 8.09778 8.14705 8.25318 8.74555 11.50149 Molecular weight = 373.23amu Principal moments of inertia in cm(-1) A = 0.006271 B = 0.003136 C = 0.002242 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 4464.114903 B = 8927.025420 C =12483.173521 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.077 3.923 2 N -0.622 5.622 3 C 0.156 3.844 4 C -0.073 4.073 5 C -0.117 4.117 6 C -0.091 4.091 7 C -0.118 4.118 8 C 0.200 3.800 9 O -0.457 6.457 10 C 0.146 3.854 11 C -0.145 4.145 12 C -0.155 4.155 13 C 0.155 3.845 14 C -0.144 4.144 15 C -0.155 4.155 16 O -0.501 6.501 17 C -0.098 4.098 18 C 0.514 3.486 19 O -0.522 6.522 20 C -0.135 4.135 21 C -0.093 4.093 22 C 0.001 3.999 23 C 0.056 3.944 24 N -0.391 5.391 25 N -0.201 5.201 26 N -0.201 5.201 27 N -0.390 5.390 28 H 0.060 0.940 29 H 0.078 0.922 30 H 0.069 0.931 31 H 0.097 0.903 32 H 0.100 0.900 33 H 0.143 0.857 34 H 0.152 0.848 35 H 0.156 0.844 36 H 0.068 0.932 37 H 0.074 0.926 38 H 0.069 0.931 39 H 0.066 0.934 40 H 0.076 0.924 41 H 0.067 0.933 42 H 0.070 0.930 43 H 0.067 0.933 44 H 0.070 0.930 45 H 0.067 0.933 46 H 0.067 0.933 47 H 0.069 0.931 48 H 0.165 0.835 49 H 0.093 0.907 50 H 0.094 0.906 51 H 0.068 0.932 52 H 0.068 0.932 53 H 0.065 0.935 54 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.751 27.592 9.343 30.416 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 -0.066 4.066 2 N -0.357 5.357 3 C 0.033 3.967 4 C -0.074 4.074 5 C -0.135 4.135 6 C -0.108 4.108 7 C -0.136 4.136 8 C 0.196 3.804 9 O -0.390 6.390 10 C 0.083 3.917 11 C -0.202 4.202 12 C -0.212 4.212 13 C 0.092 3.908 14 C -0.201 4.201 15 C -0.212 4.212 16 O -0.434 6.434 17 C -0.116 4.116 18 C 0.303 3.697 19 O -0.396 6.396 20 C -0.175 4.175 21 C -0.133 4.133 22 C -0.040 4.040 23 C -0.227 4.227 24 N -0.255 5.255 25 N -0.192 5.192 26 N -0.192 5.192 27 N -0.255 5.255 28 H 0.079 0.921 29 H 0.096 0.904 30 H 0.088 0.912 31 H 0.115 0.885 32 H 0.118 0.882 33 H 0.161 0.839 34 H 0.170 0.830 35 H 0.174 0.826 36 H 0.087 0.913 37 H 0.093 0.907 38 H 0.088 0.912 39 H 0.085 0.915 40 H 0.095 0.905 41 H 0.086 0.914 42 H 0.089 0.911 43 H 0.085 0.915 44 H 0.089 0.911 45 H 0.086 0.914 46 H 0.086 0.914 47 H 0.087 0.913 48 H 0.182 0.818 49 H 0.111 0.889 50 H 0.112 0.888 51 H 0.087 0.913 52 H 0.087 0.913 53 H 0.083 0.917 54 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges -7.642 27.223 8.894 29.641 hybrid contribution -0.047 0.358 0.530 0.641 sum -7.690 27.580 9.424 30.143 Atomic orbital electron populations 1.21855 0.79089 1.03502 1.02166 1.48007 1.07081 1.05268 1.75370 1.20377 0.99640 0.85975 0.90689 1.20520 0.91691 0.97782 0.97419 1.21382 0.99407 0.97756 0.94938 1.21300 0.94751 1.00294 0.94476 1.21751 0.90606 0.97688 1.03529 1.31894 0.69467 0.93985 0.85093 1.95029 1.77881 1.44893 1.21184 1.23730 0.93229 0.88658 0.86120 1.22472 0.92350 1.02623 1.02751 1.22559 1.01604 0.94193 1.02818 1.23557 0.93392 0.89987 0.83912 1.22443 0.97329 1.02015 0.98289 1.22532 0.99007 1.00054 0.99616 1.95083 1.81472 1.27960 1.38895 1.21849 0.97583 1.00561 0.91639 1.21092 0.88314 0.85370 0.74947 1.90739 1.14035 1.87078 1.47768 1.21768 0.99865 0.91827 1.04008 1.21290 0.96977 0.91192 1.03801 1.19344 0.94292 0.89181 1.01184 1.25182 1.06039 1.03261 0.88207 1.74592 1.12394 1.08541 1.30018 1.77911 1.18058 1.17312 1.05963 1.77909 1.18209 1.17138 1.05989 1.74586 1.12462 1.08448 1.29991 0.92135 0.90378 0.91232 0.88520 0.88162 0.83925 0.83021 0.82605 0.91298 0.90716 0.91183 0.91452 0.90509 0.91395 0.91136 0.91451 0.91135 0.91395 0.91445 0.91261 0.81786 0.88906 0.88785 0.91274 0.91338 0.91661 0.91599 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 0.08 0.39 10.24 59.85 0.61 1.00 16 2 N -0.62 -5.60 2.86 -182.95 -0.52 -6.12 16 3 C 0.16 1.23 5.53 -5.19 -0.03 1.20 16 4 C -0.07 -0.62 5.46 -104.67 -0.57 -1.19 16 5 C -0.12 -0.66 9.70 -39.49 -0.38 -1.05 16 6 C -0.09 -0.53 10.03 -39.63 -0.40 -0.93 16 7 C -0.12 -1.08 10.04 -39.25 -0.39 -1.47 16 8 C 0.20 2.58 10.48 -38.73 -0.41 2.17 16 9 O -0.46 -8.79 14.17 -59.50 -0.84 -9.64 16 10 C 0.15 2.22 1.56 -89.98 -0.14 2.08 16 11 C -0.14 -1.82 7.78 37.16 0.29 -1.53 16 12 C -0.15 -2.22 7.78 37.16 0.29 -1.93 16 13 C 0.15 2.16 1.57 -89.98 -0.14 2.02 16 14 C -0.14 -1.57 7.78 37.16 0.29 -1.28 16 15 C -0.15 -1.78 7.79 37.16 0.29 -1.49 16 16 O -0.50 -8.72 14.20 -59.50 -0.85 -9.57 16 17 C -0.10 -1.19 9.69 -39.25 -0.38 -1.57 16 18 C 0.51 6.88 7.67 -10.98 -0.08 6.80 16 19 O -0.52 -9.34 15.08 5.56 0.08 -9.26 16 20 C -0.13 -1.71 4.25 -27.88 -0.12 -1.83 16 21 C -0.09 -1.75 4.49 -26.73 -0.12 -1.87 16 22 C 0.00 0.02 5.84 -27.88 -0.16 -0.14 16 23 C 0.06 1.59 7.62 -156.72 -1.19 0.40 16 24 N -0.39 -12.27 12.43 32.44 0.40 -11.86 16 25 N -0.20 -6.66 13.47 60.35 0.81 -5.85 16 26 N -0.20 -6.66 13.47 60.35 0.81 -5.84 16 27 N -0.39 -12.23 12.43 32.44 0.40 -11.82 16 28 H 0.06 0.25 8.14 -51.93 -0.42 -0.18 16 29 H 0.08 0.38 6.44 -51.93 -0.33 0.05 16 30 H 0.07 0.20 8.07 -51.93 -0.42 -0.22 16 31 H 0.10 0.42 8.01 -51.93 -0.42 0.01 16 32 H 0.10 0.99 7.36 -51.93 -0.38 0.60 16 33 H 0.14 0.36 8.06 -52.49 -0.42 -0.07 16 34 H 0.15 0.40 8.06 -52.48 -0.42 -0.02 16 35 H 0.16 1.34 8.06 -52.48 -0.42 0.92 16 36 H 0.07 0.67 6.90 -51.93 -0.36 0.31 16 37 H 0.07 0.96 8.14 -51.93 -0.42 0.54 16 38 H 0.07 0.87 6.72 -51.93 -0.35 0.52 16 39 H 0.07 1.01 6.73 -51.93 -0.35 0.66 16 40 H 0.08 1.20 8.14 -51.93 -0.42 0.78 16 41 H 0.07 0.79 6.91 -51.93 -0.36 0.43 16 42 H 0.07 0.71 8.14 -51.93 -0.42 0.29 16 43 H 0.07 0.57 7.00 -51.93 -0.36 0.21 16 44 H 0.07 0.81 6.61 -51.93 -0.34 0.47 16 45 H 0.07 0.84 6.62 -51.93 -0.34 0.50 16 46 H 0.07 0.64 7.01 -51.93 -0.36 0.28 16 47 H 0.07 0.72 8.14 -51.92 -0.42 0.29 16 48 H 0.16 2.47 7.57 -52.49 -0.40 2.08 16 49 H 0.09 0.98 7.40 -51.93 -0.38 0.59 16 50 H 0.09 0.97 8.11 -51.93 -0.42 0.55 16 51 H 0.07 1.46 8.10 -51.93 -0.42 1.04 16 52 H 0.07 1.46 8.10 -51.93 -0.42 1.04 16 53 H 0.06 1.23 8.14 -51.93 -0.42 0.81 16 54 H 0.07 1.24 8.14 -51.93 -0.42 0.81 16 LS Contribution 438.22 15.07 6.60 6.60 Total: -1.00 -44.21 438.22 -6.50 -50.70 By element: Atomic # 1 Polarization: 23.93 SS G_CDS: -10.65 Total: 13.28 kcal Atomic # 6 Polarization: 2.13 SS G_CDS: -2.75 Total: -0.62 kcal Atomic # 7 Polarization: -43.41 SS G_CDS: 1.91 Total: -41.50 kcal Atomic # 8 Polarization: -26.85 SS G_CDS: -1.60 Total: -28.46 kcal Total LS contribution 6.60 Total: 6.60 kcal Total: -44.21 -6.50 -50.70 kcal The number of atoms in the molecule is 54 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. REAL300019974266.mol2 55 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 208.096 kcal (2) G-P(sol) polarization free energy of solvation -44.205 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 163.891 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.497 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.702 kcal (6) G-S(sol) free energy of system = (1) + (5) 157.394 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.79 seconds