Wall clock time and date at job start Mon Jan 13 2020 20:53:03 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 1.53002 * 1 3 3 C 1.53001 * 110.43655 * 2 1 4 4 O 1.44316 * 110.38836 * 122.35707 * 2 1 3 5 Xx 1.43468 * 104.66012 * 142.48859 * 4 2 1 6 5 C 1.57007 * 127.55546 * 140.38905 * 5 4 2 7 6 C 1.52998 * 109.46869 * 179.97438 * 6 5 4 8 7 C 1.55153 * 111.00687 * 66.45253 * 7 6 5 9 8 C 1.54323 * 102.94251 * 153.61371 * 8 7 6 10 9 N 1.47019 * 107.27252 * 337.80560 * 9 8 7 11 10 C 1.34777 * 125.64924 * 178.89965 * 10 9 8 12 11 O 1.21284 * 120.00290 * 180.02562 * 11 10 9 13 12 C 1.50701 * 120.00159 * 0.03635 * 11 10 9 14 13 C 1.54927 * 110.74558 * 61.44653 * 13 11 10 15 14 C 1.54381 * 104.22044 * 156.06013 * 14 13 11 16 15 C 1.53479 * 106.40396 * 336.44518 * 15 14 13 17 16 C 1.52542 * 121.09046 * 215.92451 * 16 15 14 18 17 C 1.52564 * 121.05500 * 144.20592 * 16 15 14 19 18 C 1.50700 * 117.51386 * 3.03061 * 18 16 15 20 19 O 1.21914 * 120.00429 * 149.99835 * 19 18 16 21 20 O 1.21930 * 119.99438 * 329.99789 * 19 18 16 22 21 C 1.53878 * 107.06860 * 0.12217 * 16 15 14 23 22 C 1.47421 * 108.70369 * 359.17227 * 10 9 8 24 23 O 1.43473 * 104.88831 * 320.64633 * 5 4 2 25 24 C 1.43956 * 104.84212 * 39.30217 * 24 5 4 26 25 C 1.53005 * 110.52525 * 217.70307 * 25 24 5 27 26 C 1.52996 * 110.31850 * 95.38819 * 25 24 5 28 27 H 1.08998 * 109.47124 * 299.09702 * 1 2 3 29 28 H 1.09001 * 109.47009 * 59.10259 * 1 2 3 30 29 H 1.09000 * 109.46858 * 179.09007 * 1 2 3 31 30 H 1.09005 * 109.46903 * 180.90641 * 3 2 1 32 31 H 1.08997 * 109.46921 * 300.89970 * 3 2 1 33 32 H 1.09001 * 109.47513 * 60.90469 * 3 2 1 34 33 H 1.09004 * 109.46965 * 60.00030 * 6 5 4 35 34 H 1.08997 * 109.47280 * 299.99371 * 6 5 4 36 35 H 1.09008 * 110.88936 * 302.57181 * 7 6 5 37 36 H 1.09001 * 110.71701 * 35.25017 * 8 7 6 38 37 H 1.08994 * 110.87772 * 272.04902 * 8 7 6 39 38 H 1.09004 * 109.88191 * 218.38967 * 9 8 7 40 39 H 1.09004 * 110.01276 * 97.30026 * 9 8 7 41 40 H 1.09002 * 110.79900 * 298.14940 * 13 11 10 42 41 H 1.09004 * 110.48186 * 274.74572 * 14 13 11 43 42 H 1.09000 * 110.47752 * 37.37248 * 14 13 11 44 43 H 1.09010 * 110.06921 * 95.68131 * 15 14 13 45 44 H 1.08997 * 110.06782 * 217.15205 * 15 14 13 46 45 H 1.09005 * 117.50843 * 357.02565 * 17 16 15 47 46 H 1.09000 * 117.51490 * 142.11073 * 17 16 15 48 47 H 1.09006 * 117.51262 * 217.97507 * 18 16 15 49 48 H 1.08998 * 110.51210 * 264.68928 * 22 16 15 50 49 H 1.09001 * 110.51397 * 141.97240 * 22 16 15 51 50 H 1.08998 * 110.36790 * 142.73504 * 23 10 9 52 51 H 1.09001 * 110.36610 * 265.05869 * 23 10 9 53 52 H 1.09003 * 109.46727 * 175.40189 * 26 25 24 54 53 H 1.08998 * 109.47112 * 295.40525 * 26 25 24 55 54 H 1.08997 * 109.47149 * 55.40702 * 26 25 24 56 55 H 1.08995 * 109.47115 * 304.71927 * 27 25 24 57 56 H 1.08999 * 109.46859 * 64.71755 * 27 25 24 58 57 H 1.09000 * 109.47509 * 184.71698 * 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 2.0643 1.4337 0.0000 4 8 2.0328 -0.7240 1.1427 5 6 4.5598 -1.6302 1.3928 6 6 5.5066 -2.4247 0.4911 7 6 5.9005 -1.6019 -0.7640 8 6 7.2747 -2.1911 -1.1462 9 7 7.8303 -2.8214 0.0602 10 6 9.0103 -3.4682 0.1361 11 8 9.3700 -3.9523 1.1883 12 6 9.8830 -3.5898 -1.0865 13 6 10.3110 -2.1909 -1.5965 14 6 11.6125 -2.4559 -2.3834 15 6 12.1953 -3.7633 -1.8294 16 6 13.7021 -3.9606 -1.6979 17 6 12.9119 -4.7542 -2.7415 18 6 13.0863 -4.3686 -4.1879 19 8 14.0481 -4.7769 -4.8160 20 8 12.2653 -3.6483 -4.7299 21 6 11.2368 -4.2552 -0.7307 22 6 6.8799 -2.6346 1.1716 23 8 2.8275 -1.8603 -0.6605 24 6 2.0675 -0.7738 -1.2210 25 6 0.9091 -1.3088 -2.0653 26 6 2.9711 0.1258 -2.0667 27 1 -0.3633 0.4997 0.8979 28 1 -0.3633 0.5277 -0.8818 29 1 -0.3633 -1.0275 -0.0163 30 1 3.1540 1.4154 -0.0163 31 1 1.6966 1.9584 -0.8818 32 1 1.7229 1.9487 0.8980 33 1 4.3905 -2.1822 2.3173 34 1 5.0044 -0.6622 1.6237 35 1 5.0642 -3.3801 0.2088 36 1 5.9894 -0.5435 -0.5189 37 1 5.1799 -1.7509 -1.5680 38 1 7.9372 -1.3956 -1.4875 39 1 7.1552 -2.9366 -1.9325 40 1 9.3732 -4.1477 -1.8720 41 1 9.5469 -1.7738 -2.2526 42 1 10.5018 -1.5212 -0.7579 43 1 11.3920 -2.5650 -3.4453 44 1 12.3156 -1.6373 -2.2299 45 1 14.3481 -3.1596 -2.0576 46 1 14.0648 -4.5006 -0.8233 47 1 12.7543 -5.8163 -2.5537 48 1 11.5785 -3.9249 0.2502 49 1 11.1479 -5.3412 -0.7595 50 1 6.8582 -3.5211 1.8053 51 1 7.1489 -1.7553 1.7569 52 1 0.2983 -0.4758 -2.4135 53 1 1.3053 -1.8524 -2.9229 54 1 0.2983 -1.9793 -1.4607 55 1 3.8127 0.4657 -1.4633 56 1 3.3421 -0.4353 -2.9244 57 1 2.4021 0.9878 -2.4150 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 REAL300008423006.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 20:53:03 Heat of formation + Delta-G solvation = -44.935375 kcal Electronic energy + Delta-G solvation = -36696.898095 eV Core-core repulsion = 31906.380074 eV Total energy + Delta-G solvation = -4790.518021 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 = 6.73 seconds Orbital eigenvalues (eV) -40.69046 -38.91581 -38.53133 -37.86825 -36.22855 -33.83441 -33.19736 -32.90595 -32.18512 -30.98999 -30.21606 -29.30351 -28.91698 -28.56872 -27.20092 -25.81697 -25.07604 -23.67719 -22.59211 -22.34533 -21.29166 -20.97415 -19.31081 -18.68432 -17.92104 -17.43504 -17.26738 -16.65906 -15.95965 -15.58335 -15.51726 -15.45318 -14.84636 -14.72576 -14.52220 -14.28919 -13.98422 -13.73284 -13.59071 -13.49161 -13.19327 -13.16587 -13.02112 -12.92790 -12.83557 -12.61854 -12.59200 -12.34530 -12.24453 -12.16675 -12.07787 -12.01211 -11.80023 -11.63732 -11.52766 -11.44374 -11.38184 -11.26148 -11.20117 -11.07297 -10.79321 -10.42422 -10.16199 -9.80626 -9.29749 -9.26323 -9.04419 -8.94919 -8.74950 -8.38878 -7.56695 -7.45528 -6.95092 -4.79691 -1.59179 2.47765 2.53371 3.44722 3.59265 3.76179 3.99771 4.20797 4.44134 4.47275 4.57100 4.61572 4.63452 4.65384 4.70703 4.76396 4.79071 4.89022 4.96345 4.97594 5.10419 5.22068 5.23893 5.25075 5.29716 5.31122 5.38579 5.42770 5.43317 5.45245 5.46334 5.49327 5.62967 5.68097 5.69100 5.70616 5.72142 5.79544 5.81855 5.86982 5.91452 5.99439 6.05940 6.11860 6.15610 6.26178 6.28541 6.40562 6.48962 6.59729 6.63295 6.70527 6.86423 6.94076 7.12772 7.13915 7.17743 7.46835 7.96355 10.57190 10.98875 Molecular weight = 365.24amu Principal moments of inertia in cm(-1) A = 0.017086 B = 0.001918 C = 0.001799 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1638.376817 B =14596.799287 C =15563.080709 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 0.152 3.848 3 C -0.153 4.153 4 O -0.553 6.553 5 C 0.296 3.704 6 C -0.156 4.156 7 C -0.119 4.119 8 C 0.090 3.910 9 N -0.619 5.619 10 C 0.546 3.454 11 O -0.536 6.536 12 C -0.106 4.106 13 C -0.106 4.106 14 C -0.108 4.108 15 C -0.117 4.117 16 C -0.159 4.159 17 C -0.191 4.191 18 C 0.519 3.481 19 O -0.695 6.695 20 O -0.685 6.685 21 C -0.062 4.062 22 C 0.132 3.868 23 O -0.529 6.529 24 C 0.149 3.851 25 C -0.146 4.146 26 C -0.155 4.155 27 H 0.062 0.938 28 H 0.059 0.941 29 H 0.065 0.935 30 H 0.061 0.939 31 H 0.059 0.941 32 H 0.062 0.938 33 H 0.130 0.870 34 H 0.126 0.874 35 H 0.126 0.874 36 H 0.081 0.919 37 H 0.106 0.894 38 H 0.084 0.916 39 H 0.079 0.921 40 H 0.106 0.894 41 H 0.069 0.931 42 H 0.058 0.942 43 H 0.126 0.874 44 H 0.052 0.948 45 H 0.086 0.914 46 H 0.082 0.918 47 H 0.092 0.908 48 H 0.074 0.926 49 H 0.064 0.936 50 H 0.096 0.904 51 H 0.075 0.925 52 H 0.059 0.941 53 H 0.064 0.936 54 H 0.065 0.935 55 H 0.062 0.938 56 H 0.065 0.935 57 H 0.059 0.941 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -23.936 11.790 14.428 30.333 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 -0.490 6.490 5 C 0.255 3.745 6 C -0.174 4.174 7 C -0.157 4.157 8 C -0.032 4.032 9 N -0.356 5.356 10 C 0.337 3.663 11 O -0.412 6.412 12 C -0.127 4.127 13 C -0.144 4.144 14 C -0.144 4.144 15 C -0.117 4.117 16 C -0.196 4.196 17 C -0.211 4.211 18 C 0.355 3.645 19 O -0.611 6.611 20 O -0.601 6.601 21 C -0.100 4.100 22 C 0.009 3.991 23 O -0.465 6.465 24 C 0.089 3.911 25 C -0.203 4.203 26 C -0.212 4.212 27 H 0.081 0.919 28 H 0.078 0.922 29 H 0.084 0.916 30 H 0.080 0.920 31 H 0.078 0.922 32 H 0.081 0.919 33 H 0.148 0.852 34 H 0.144 0.856 35 H 0.144 0.856 36 H 0.099 0.901 37 H 0.124 0.876 38 H 0.102 0.898 39 H 0.097 0.903 40 H 0.124 0.876 41 H 0.088 0.912 42 H 0.076 0.924 43 H 0.144 0.856 44 H 0.071 0.929 45 H 0.104 0.896 46 H 0.100 0.900 47 H 0.110 0.890 48 H 0.092 0.908 49 H 0.082 0.918 50 H 0.114 0.886 51 H 0.094 0.906 52 H 0.078 0.922 53 H 0.083 0.917 54 H 0.084 0.916 55 H 0.081 0.919 56 H 0.084 0.916 57 H 0.078 0.922 Dipole moment (debyes) X Y Z Total from point charges -23.248 11.159 15.004 29.835 hybrid contribution -0.645 0.051 0.064 0.650 sum -23.892 11.210 15.068 30.390 Atomic orbital electron populations 1.22415 0.93787 1.02679 1.01412 1.23105 0.91474 0.88711 0.87518 1.22514 1.01822 0.95027 1.01646 1.94987 1.71846 1.58678 1.23443 1.31925 0.55442 1.01678 0.85461 1.23378 0.92592 1.02983 0.98495 1.22837 0.96108 0.98943 0.97780 1.22360 0.94491 0.98365 0.88003 1.48485 1.18994 1.57040 1.11037 1.20669 0.79262 0.75614 0.90798 1.90693 1.71780 1.47317 1.31378 1.22258 0.95866 1.00094 0.94482 1.22400 0.99029 0.93744 0.99200 1.22095 0.93851 0.94163 1.04327 1.21471 0.92482 0.98669 0.99103 1.22726 0.93111 1.03379 1.00382 1.23890 1.02216 0.96162 0.98878 1.17522 0.83343 0.79549 0.84093 1.90626 1.38680 1.64817 1.66969 1.90437 1.51115 1.46900 1.71683 1.21679 0.91115 0.99359 0.97837 1.21961 0.83555 1.03139 0.90461 1.94928 1.70348 1.39504 1.41733 1.23108 0.92223 0.90488 0.85261 1.22427 0.97963 1.00982 0.98912 1.22565 0.99750 0.99648 0.99251 0.91874 0.92247 0.91556 0.92029 0.92177 0.91879 0.85213 0.85575 0.85614 0.90077 0.87580 0.89753 0.90294 0.87560 0.91239 0.92351 0.85621 0.92932 0.89565 0.89964 0.88989 0.90756 0.91762 0.88615 0.90643 0.92207 0.91687 0.91609 0.91941 0.91602 0.92205 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 48. 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 -1.36 7.79 37.16 0.29 -1.08 16 2 C 0.15 1.64 1.57 -89.98 -0.14 1.50 16 3 C -0.15 -1.25 7.79 37.16 0.29 -0.96 16 4 O -0.55 -7.68 14.24 -59.50 -0.85 -8.52 16 5 C 0.30 1.01 9.84 37.16 0.37 1.38 16 6 C -0.16 -0.71 3.00 -88.59 -0.27 -0.97 16 7 C -0.12 -0.65 6.05 -24.90 -0.15 -0.80 16 8 C 0.09 0.68 5.92 -3.07 -0.02 0.66 16 9 N -0.62 -5.81 3.33 -170.66 -0.57 -6.37 16 10 C 0.55 7.36 7.21 -10.98 -0.08 7.28 16 11 O -0.54 -8.83 16.04 5.55 0.09 -8.74 16 12 C -0.11 -1.58 2.78 -89.70 -0.25 -1.83 16 13 C -0.11 -1.55 5.33 -24.99 -0.13 -1.68 16 14 C -0.11 -2.15 6.10 -25.76 -0.16 -2.31 16 15 C -0.12 -2.45 2.43 -154.26 -0.38 -2.83 16 16 C -0.16 -3.46 9.96 -26.92 -0.27 -3.72 16 17 C -0.19 -4.89 6.09 -91.95 -0.56 -5.45 16 18 C 0.52 16.87 7.59 36.01 0.27 17.15 16 19 O -0.70 -25.19 18.00 -20.22 -0.36 -25.55 16 20 O -0.68 -23.00 14.73 -20.23 -0.30 -23.30 16 21 C -0.06 -1.09 5.62 -25.22 -0.14 -1.23 16 22 C 0.13 0.76 6.37 -2.65 -0.02 0.74 16 23 O -0.53 -6.84 12.59 -59.50 -0.75 -7.59 16 24 C 0.15 1.58 1.56 -89.98 -0.14 1.44 16 25 C -0.15 -1.38 7.78 37.16 0.29 -1.09 16 26 C -0.15 -1.25 7.77 37.16 0.29 -0.96 16 27 H 0.06 0.58 8.14 -51.93 -0.42 0.15 16 28 H 0.06 0.42 7.00 -51.93 -0.36 0.06 16 29 H 0.07 0.68 6.60 -51.93 -0.34 0.34 16 30 H 0.06 0.47 6.61 -51.93 -0.34 0.13 16 31 H 0.06 0.39 7.00 -51.93 -0.36 0.03 16 32 H 0.06 0.51 8.14 -51.93 -0.42 0.09 16 33 H 0.13 0.08 8.14 -51.93 -0.42 -0.34 16 34 H 0.13 0.04 8.11 -51.93 -0.42 -0.38 16 35 H 0.13 0.76 8.14 -51.92 -0.42 0.33 16 36 H 0.08 0.32 8.01 -51.93 -0.42 -0.09 16 37 H 0.11 0.75 7.43 -51.93 -0.39 0.37 16 38 H 0.08 0.63 6.01 -51.93 -0.31 0.31 16 39 H 0.08 0.64 8.14 -51.93 -0.42 0.22 16 40 H 0.11 1.58 8.14 -51.93 -0.42 1.16 16 41 H 0.07 0.87 6.25 -51.93 -0.32 0.54 16 42 H 0.06 0.79 8.04 -51.93 -0.42 0.37 16 43 H 0.13 3.04 5.07 -51.92 -0.26 2.77 16 44 H 0.05 1.02 8.14 -51.93 -0.42 0.60 16 45 H 0.09 1.93 8.14 -51.93 -0.42 1.50 16 46 H 0.08 1.55 8.14 -51.93 -0.42 1.13 16 47 H 0.09 2.23 8.14 -51.93 -0.42 1.80 16 48 H 0.07 1.29 7.52 -51.93 -0.39 0.90 16 49 H 0.06 1.12 8.11 -51.93 -0.42 0.70 16 50 H 0.10 0.59 8.04 -51.93 -0.42 0.17 16 51 H 0.08 0.29 8.03 -51.93 -0.42 -0.13 16 52 H 0.06 0.44 6.90 -51.93 -0.36 0.08 16 53 H 0.06 0.61 8.14 -51.93 -0.42 0.18 16 54 H 0.06 0.69 6.72 -51.93 -0.35 0.34 16 55 H 0.06 0.46 6.72 -51.93 -0.35 0.11 16 56 H 0.07 0.53 8.14 -51.93 -0.42 0.11 16 57 H 0.06 0.39 6.90 -51.93 -0.36 0.04 16 LS Contribution 430.27 15.07 6.48 6.48 Total: -1.00 -45.55 430.27 -9.24 -54.79 By element: Atomic # 1 Polarization: 25.67 SS G_CDS: -12.09 Total: 13.58 kcal Atomic # 6 Polarization: 6.13 SS G_CDS: -0.90 Total: 5.23 kcal Atomic # 7 Polarization: -5.81 SS G_CDS: -0.57 Total: -6.37 kcal Atomic # 8 Polarization: -71.54 SS G_CDS: -2.17 Total: -73.71 kcal Total LS contribution 6.48 Total: 6.48 kcal Total: -45.55 -9.24 -54.79 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. REAL300008423006.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 9.852 kcal (2) G-P(sol) polarization free energy of solvation -45.546 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -35.694 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.242 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.787 kcal (6) G-S(sol) free energy of system = (1) + (5) -44.935 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.73 seconds