Wall clock time and date at job start Mon Jan 13 2020 20:48:41 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 1.53005 * 1 3 3 C 1.52991 * 110.44422 * 2 1 4 4 O 1.44312 * 110.38932 * 122.36091 * 2 1 3 5 Xx 1.43470 * 104.66516 * 142.47740 * 4 2 1 6 5 C 1.57002 * 127.55817 * 140.38354 * 5 4 2 7 6 C 1.52999 * 109.47308 * 180.02562 * 6 5 4 8 7 C 1.53038 * 109.46128 * 175.00096 * 7 6 5 9 8 C 1.53191 * 109.31261 * 181.37223 * 8 7 6 10 9 N 1.46926 * 108.77451 * 305.36750 * 9 8 7 11 10 C 1.34780 * 120.62707 * 233.58792 * 10 9 8 12 11 O 1.21280 * 120.00423 * 359.97438 * 11 10 9 13 12 C 1.50701 * 119.99795 * 180.02562 * 11 10 9 14 13 C 1.52997 * 109.47212 * 179.97438 * 13 11 10 15 14 C 1.52992 * 109.47482 * 179.97438 * 14 13 11 16 15 C 1.50698 * 109.47592 * 179.97438 * 15 14 13 17 16 N 1.32102 * 126.53747 * 269.68974 * 16 15 14 18 17 N 1.28945 * 107.64584 * 179.86924 * 17 16 15 19 18 N 1.28787 * 108.88968 * 0.39742 * 18 17 16 20 19 N 1.28947 * 108.89333 * 359.75132 * 19 18 17 21 20 C 1.46921 * 118.74177 * 53.86188 * 10 9 8 22 21 C 1.53041 * 109.44785 * 295.06672 * 7 6 5 23 22 O 1.43466 * 104.88797 * 320.65498 * 5 4 2 24 23 C 1.43956 * 104.85012 * 39.28905 * 23 5 4 25 24 C 1.53003 * 110.53344 * 217.70744 * 24 23 5 26 25 C 1.52997 * 110.31392 * 95.39340 * 24 23 5 27 26 H 1.09004 * 109.46587 * 299.09966 * 1 2 3 28 27 H 1.08999 * 109.46777 * 59.09017 * 1 2 3 29 28 H 1.08994 * 109.47327 * 179.09655 * 1 2 3 30 29 H 1.08996 * 109.47681 * 180.90788 * 3 2 1 31 30 H 1.09010 * 109.47042 * 300.90492 * 3 2 1 32 31 H 1.08996 * 109.47663 * 60.90504 * 3 2 1 33 32 H 1.09003 * 109.46618 * 60.00512 * 6 5 4 34 33 H 1.08998 * 109.47138 * 300.00988 * 6 5 4 35 34 H 1.08996 * 109.45742 * 55.02699 * 7 6 5 36 35 H 1.09002 * 109.49670 * 61.42168 * 8 7 6 37 36 H 1.09002 * 109.52529 * 301.34374 * 8 7 6 38 37 H 1.09003 * 109.58572 * 185.57865 * 9 8 7 39 38 H 1.08997 * 109.58641 * 65.15588 * 9 8 7 40 39 H 1.09002 * 109.47060 * 299.99722 * 13 11 10 41 40 H 1.09001 * 109.47380 * 59.99809 * 13 11 10 42 41 H 1.09002 * 109.47153 * 299.99998 * 14 13 11 43 42 H 1.08998 * 109.47533 * 59.99628 * 14 13 11 44 43 H 1.09002 * 109.47103 * 300.00247 * 15 14 13 45 44 H 1.09001 * 109.47066 * 60.00169 * 15 14 13 46 45 H 1.08998 * 109.58542 * 65.92391 * 21 10 9 47 46 H 1.08999 * 109.58977 * 186.35239 * 21 10 9 48 47 H 1.08999 * 109.49703 * 298.56772 * 22 7 6 49 48 H 1.08993 * 109.50252 * 58.63266 * 22 7 6 50 49 H 1.08999 * 109.47045 * 175.39866 * 25 24 23 51 50 H 1.08999 * 109.47343 * 295.40783 * 25 24 23 52 51 H 1.09009 * 109.46814 * 55.40754 * 25 24 23 53 52 H 1.09003 * 109.47160 * 304.72345 * 26 24 23 54 53 H 1.08997 * 109.46951 * 64.72230 * 26 24 23 55 54 H 1.08999 * 109.47094 * 184.72576 * 26 24 23 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 2.0644 1.4335 0.0000 4 8 2.0328 -0.7240 1.1426 5 6 4.5597 -1.6306 1.3925 6 6 5.5069 -2.4242 0.4903 7 6 6.8802 -2.5270 1.1578 8 6 7.8352 -3.2925 0.2366 9 7 7.2298 -4.5880 -0.1008 10 6 7.9062 -5.7358 0.1028 11 8 9.0257 -5.7057 0.5684 12 6 7.2718 -7.0568 -0.2490 13 6 8.2438 -8.1924 0.0775 14 6 7.5996 -9.5335 -0.2790 15 6 8.5571 -10.6520 0.0419 16 7 9.4579 -11.1738 -0.7714 17 7 10.0772 -12.1018 -0.1249 18 7 9.5861 -12.1813 1.0630 19 7 8.6519 -11.3014 1.1884 20 6 5.8756 -4.6081 -0.6702 21 6 4.9403 -3.8281 0.2663 22 8 2.8274 -1.8604 -0.6606 23 6 2.0674 -0.7739 -1.2211 24 6 0.9088 -1.3088 -2.0653 25 6 2.9709 0.1256 -2.0669 26 1 -0.3633 0.4998 0.8980 27 1 -0.3633 0.5279 -0.8817 28 1 -0.3634 -1.0275 -0.0162 29 1 3.1541 1.4152 -0.0163 30 1 1.6967 1.9584 -0.8818 31 1 1.7232 1.9486 0.8979 32 1 4.3904 -2.1825 2.3171 33 1 5.0043 -0.6626 1.6235 34 1 5.6063 -1.9156 -0.4685 35 1 6.7854 -3.0574 2.1053 36 1 7.2731 -1.5264 1.3388 37 1 8.7843 -3.4546 0.7477 38 1 8.0021 -2.7186 -0.6749 39 1 6.3558 -7.1850 0.3278 40 1 7.0366 -7.0750 -1.3132 41 1 9.1595 -8.0640 -0.4996 42 1 8.4794 -8.1744 1.1415 43 1 6.6839 -9.6616 0.2983 44 1 7.3637 -9.5518 -1.3431 45 1 5.8859 -4.1393 -1.6542 46 1 5.5312 -5.6385 -0.7577 47 1 4.8638 -4.3463 1.2222 48 1 3.9520 -3.7536 -0.1871 49 1 0.2981 -0.4757 -2.4134 50 1 1.3049 -1.8524 -2.9230 51 1 0.2980 -1.9793 -1.4607 52 1 3.8127 0.4654 -1.4634 53 1 3.3419 -0.4355 -2.9245 54 1 2.4020 0.9877 -2.4151 There are 70 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 70 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 REAL300019958710.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 20:48:41 Heat of formation + Delta-G solvation = 94.353809 kcal Electronic energy + Delta-G solvation = -33753.855469 eV Core-core repulsion = 29189.500601 eV Total energy + Delta-G solvation = -4564.354868 eV No. of doubly occupied orbitals = 70 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 351.241 amu Computer time = 8.84 seconds Orbital eigenvalues (eV) -40.92031 -40.54127 -38.54066 -38.20456 -34.52667 -34.38785 -33.17989 -31.83985 -30.97534 -30.41643 -30.12531 -29.33507 -28.92264 -28.54388 -26.61688 -25.83699 -23.94741 -23.72072 -22.35774 -21.94742 -20.89438 -20.47524 -19.32954 -19.13190 -17.94031 -17.21653 -16.15646 -15.99447 -15.98270 -15.59567 -15.53711 -14.77660 -14.71982 -14.62270 -14.50369 -14.15851 -13.92513 -13.62152 -13.54319 -13.24143 -13.20106 -13.12906 -12.86046 -12.80509 -12.62386 -12.35781 -12.27001 -12.13121 -11.99070 -11.86418 -11.79533 -11.66916 -11.53192 -11.39155 -11.35000 -11.29712 -11.14892 -11.09489 -10.83346 -10.45137 -9.81655 -9.75884 -9.24809 -8.99822 -8.94605 -8.78421 -8.38215 -8.23141 -8.20676 -7.50868 -4.79995 -1.57184 2.56065 2.68022 3.39479 3.65340 3.80084 4.00930 4.22302 4.33825 4.40722 4.43579 4.55337 4.62290 4.63748 4.66750 4.69780 4.73790 4.84126 4.87438 4.92908 4.95209 5.08219 5.16174 5.19024 5.20871 5.25466 5.26941 5.29270 5.31599 5.35618 5.40121 5.42573 5.45893 5.59047 5.65669 5.66231 5.68291 5.72838 5.76964 5.85592 5.89825 6.03729 6.05655 6.16273 6.23910 6.24987 6.37434 6.59734 6.68084 6.90795 7.13090 7.21094 7.65174 8.08331 8.13689 8.24254 8.73472 11.49052 Molecular weight = 351.24amu Principal moments of inertia in cm(-1) A = 0.019371 B = 0.001794 C = 0.001726 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1445.086727 B =15604.871753 C =16215.628457 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C 0.151 3.849 3 C -0.152 4.152 4 O -0.556 6.556 5 C 0.298 3.702 6 C -0.135 4.135 7 C -0.118 4.118 8 C 0.118 3.882 9 N -0.624 5.624 10 C 0.518 3.482 11 O -0.531 6.531 12 C -0.137 4.137 13 C -0.093 4.093 14 C 0.000 4.000 15 C 0.055 3.945 16 N -0.391 5.391 17 N -0.201 5.201 18 N -0.201 5.201 19 N -0.391 5.391 20 C 0.108 3.892 21 C -0.135 4.135 22 O -0.537 6.537 23 C 0.149 3.851 24 C -0.145 4.145 25 C -0.153 4.153 26 H 0.062 0.938 27 H 0.057 0.943 28 H 0.066 0.934 29 H 0.059 0.941 30 H 0.058 0.942 31 H 0.062 0.938 32 H 0.127 0.873 33 H 0.123 0.877 34 H 0.116 0.884 35 H 0.083 0.917 36 H 0.088 0.912 37 H 0.104 0.896 38 H 0.072 0.928 39 H 0.094 0.906 40 H 0.094 0.906 41 H 0.068 0.932 42 H 0.068 0.932 43 H 0.066 0.934 44 H 0.066 0.934 45 H 0.073 0.927 46 H 0.096 0.904 47 H 0.072 0.928 48 H 0.110 0.890 49 H 0.057 0.943 50 H 0.063 0.937 51 H 0.065 0.935 52 H 0.058 0.942 53 H 0.063 0.937 54 H 0.058 0.942 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.774 35.127 -2.643 39.016 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 -0.203 4.203 2 C 0.092 3.908 3 C -0.210 4.210 4 O -0.494 6.494 5 C 0.258 3.742 6 C -0.153 4.153 7 C -0.156 4.156 8 C -0.005 4.005 9 N -0.360 5.360 10 C 0.308 3.692 11 O -0.407 6.407 12 C -0.177 4.177 13 C -0.132 4.132 14 C -0.041 4.041 15 C -0.228 4.228 16 N -0.255 5.255 17 N -0.192 5.192 18 N -0.192 5.192 19 N -0.255 5.255 20 C -0.015 4.015 21 C -0.173 4.173 22 O -0.474 6.474 23 C 0.090 3.910 24 C -0.202 4.202 25 C -0.210 4.210 26 H 0.080 0.920 27 H 0.076 0.924 28 H 0.085 0.915 29 H 0.078 0.922 30 H 0.077 0.923 31 H 0.080 0.920 32 H 0.145 0.855 33 H 0.141 0.859 34 H 0.133 0.867 35 H 0.101 0.899 36 H 0.106 0.894 37 H 0.123 0.877 38 H 0.090 0.910 39 H 0.112 0.888 40 H 0.112 0.888 41 H 0.087 0.913 42 H 0.087 0.913 43 H 0.084 0.916 44 H 0.084 0.916 45 H 0.091 0.909 46 H 0.114 0.886 47 H 0.090 0.910 48 H 0.129 0.871 49 H 0.076 0.924 50 H 0.082 0.918 51 H 0.084 0.916 52 H 0.077 0.923 53 H 0.081 0.919 54 H 0.077 0.923 Dipole moment (debyes) X Y Z Total from point charges -15.118 33.851 -1.746 37.114 hybrid contribution -1.261 1.095 -0.598 1.774 sum -16.379 34.946 -2.344 38.665 Atomic orbital electron populations 1.22412 0.93888 1.02686 1.01302 1.23058 0.91451 0.88635 0.87705 1.22508 1.01648 0.95269 1.01549 1.94985 1.71969 1.58793 1.23621 1.32323 0.54053 1.01546 0.86318 1.22296 0.91849 0.98720 1.02416 1.22152 0.90662 1.02369 1.00400 1.21461 0.96642 0.83689 0.98665 1.48271 1.17037 1.05913 1.64796 1.21031 0.85730 0.85578 0.76903 1.90721 1.19172 1.87031 1.43749 1.21778 1.00813 0.91747 1.03374 1.21286 0.97695 0.91422 1.02809 1.19348 0.94984 0.89349 1.00370 1.25204 1.02916 1.03599 0.91057 1.74590 1.10030 1.09964 1.30936 1.77911 1.24061 1.15889 1.01368 1.77911 1.08043 1.18791 1.14494 1.74591 1.17819 1.08427 1.24690 1.21860 0.80678 1.02476 0.96439 1.22189 1.01112 0.92497 1.01492 1.94876 1.70396 1.39588 1.42515 1.23045 0.92138 0.90493 0.85336 1.22419 0.98000 1.00921 0.98901 1.22517 0.99673 0.99601 0.99197 0.91957 0.92360 0.91516 0.92209 0.92295 0.91953 0.85514 0.85875 0.86655 0.89873 0.89356 0.87739 0.90988 0.88770 0.88776 0.91316 0.91340 0.91564 0.91559 0.90861 0.88603 0.90970 0.87132 0.92363 0.91816 0.91552 0.92284 0.91867 0.92341 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 70. 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 -1.34 7.79 37.16 0.29 -1.05 16 2 C 0.15 1.58 1.57 -89.98 -0.14 1.44 16 3 C -0.15 -1.19 7.79 37.15 0.29 -0.90 16 4 O -0.56 -7.60 14.24 -59.50 -0.85 -8.45 16 5 C 0.30 0.84 9.74 37.16 0.36 1.20 16 6 C -0.13 -0.42 2.10 -90.58 -0.19 -0.61 16 7 C -0.12 -0.31 5.36 -26.61 -0.14 -0.45 16 8 C 0.12 0.75 6.43 -3.71 -0.02 0.72 16 9 N -0.62 -5.42 2.97 -172.50 -0.51 -5.93 16 10 C 0.52 6.77 7.70 -10.98 -0.08 6.68 16 11 O -0.53 -9.31 15.40 5.56 0.09 -9.23 16 12 C -0.14 -1.73 4.05 -27.88 -0.11 -1.85 16 13 C -0.09 -1.72 4.49 -26.74 -0.12 -1.84 16 14 C 0.00 0.01 5.84 -27.89 -0.16 -0.16 16 15 C 0.05 1.57 7.62 -156.72 -1.19 0.37 16 16 N -0.39 -12.25 12.43 32.44 0.40 -11.84 16 17 N -0.20 -6.64 13.47 60.35 0.81 -5.83 16 18 N -0.20 -6.64 13.47 60.35 0.81 -5.83 16 19 N -0.39 -12.24 12.43 32.44 0.40 -11.84 16 20 C 0.11 0.70 6.37 -3.49 -0.02 0.68 16 21 C -0.13 -0.74 5.30 -26.38 -0.14 -0.88 16 22 O -0.54 -6.48 11.82 -59.50 -0.70 -7.18 16 23 C 0.15 1.51 1.56 -89.98 -0.14 1.37 16 24 C -0.15 -1.30 7.78 37.16 0.29 -1.01 16 25 C -0.15 -1.15 7.77 37.16 0.29 -0.86 16 26 H 0.06 0.56 8.14 -51.93 -0.42 0.14 16 27 H 0.06 0.40 7.00 -51.93 -0.36 0.04 16 28 H 0.07 0.68 6.60 -51.93 -0.34 0.34 16 29 H 0.06 0.43 6.61 -51.93 -0.34 0.09 16 30 H 0.06 0.36 7.00 -51.92 -0.36 -0.01 16 31 H 0.06 0.49 8.14 -51.93 -0.42 0.06 16 32 H 0.13 0.12 8.14 -51.93 -0.42 -0.31 16 33 H 0.12 -0.08 8.14 -51.93 -0.42 -0.50 16 34 H 0.12 0.42 8.14 -51.93 -0.42 0.00 16 35 H 0.08 0.25 8.14 -51.93 -0.42 -0.17 16 36 H 0.09 0.01 8.14 -51.93 -0.42 -0.41 16 37 H 0.10 0.88 7.01 -51.93 -0.36 0.51 16 38 H 0.07 0.37 8.14 -51.93 -0.42 -0.05 16 39 H 0.09 0.98 7.70 -51.93 -0.40 0.58 16 40 H 0.09 1.00 7.93 -51.93 -0.41 0.58 16 41 H 0.07 1.43 8.10 -51.93 -0.42 1.01 16 42 H 0.07 1.42 8.10 -51.93 -0.42 1.00 16 43 H 0.07 1.25 8.14 -51.93 -0.42 0.83 16 44 H 0.07 1.25 8.14 -51.93 -0.42 0.83 16 45 H 0.07 0.44 8.14 -51.93 -0.42 0.02 16 46 H 0.10 0.61 5.93 -51.93 -0.31 0.30 16 47 H 0.07 0.39 8.14 -51.93 -0.42 -0.03 16 48 H 0.11 0.87 6.25 -51.93 -0.32 0.54 16 49 H 0.06 0.40 6.90 -51.93 -0.36 0.04 16 50 H 0.06 0.55 8.14 -51.93 -0.42 0.13 16 51 H 0.07 0.67 6.72 -51.92 -0.35 0.32 16 52 H 0.06 0.41 6.72 -51.93 -0.35 0.07 16 53 H 0.06 0.47 8.14 -51.93 -0.42 0.05 16 54 H 0.06 0.35 6.90 -51.93 -0.36 0.00 16 LS Contribution 414.93 15.07 6.25 6.25 Total: -1.00 -45.37 414.93 -5.64 -51.02 By element: Atomic # 1 Polarization: 17.40 SS G_CDS: -11.40 Total: 6.00 kcal Atomic # 6 Polarization: 3.81 SS G_CDS: -0.96 Total: 2.85 kcal Atomic # 7 Polarization: -43.19 SS G_CDS: 1.92 Total: -41.27 kcal Atomic # 8 Polarization: -23.39 SS G_CDS: -1.47 Total: -24.85 kcal Total LS contribution 6.25 Total: 6.25 kcal Total: -45.37 -5.64 -51.02 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. REAL300019958710.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 145.370 kcal (2) G-P(sol) polarization free energy of solvation -45.372 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 99.998 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.644 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.017 kcal (6) G-S(sol) free energy of system = (1) + (5) 94.354 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.84 seconds