Wall clock time and date at job start Mon Jan 13 2020 21:02:49 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 1.52999 * 1 3 3 C 1.53002 * 110.44123 * 2 1 4 4 O 1.44311 * 110.39482 * 237.63380 * 2 1 3 5 Xx 1.43474 * 104.66269 * 264.87349 * 4 2 1 6 5 C 1.56997 * 127.55819 * 140.40917 * 5 4 2 7 6 C 1.52997 * 109.47044 * 0.02562 * 6 5 4 8 7 C 1.54058 * 113.56432 * 272.79918 * 7 6 5 9 8 C 1.52314 * 86.61129 * 221.05001 * 8 7 6 10 9 C 1.52315 * 88.62857 * 24.60055 * 9 8 7 11 10 C 1.53749 * 116.26133 * 265.80082 * 9 8 7 12 11 C 1.54587 * 102.74709 * 264.99694 * 11 9 8 13 12 N 1.47132 * 107.35747 * 339.14966 * 12 11 9 14 13 C 1.34780 * 125.58781 * 179.11025 * 13 12 11 15 14 O 1.21280 * 119.99904 * 179.97438 * 14 13 12 16 15 C 1.50699 * 120.00035 * 359.97438 * 14 13 12 17 16 C 1.53000 * 109.47168 * 179.97438 * 16 14 13 18 17 C 1.52996 * 109.47150 * 179.97438 * 17 16 14 19 18 C 1.50708 * 109.47117 * 179.97438 * 18 17 16 20 19 N 1.32097 * 126.53445 * 269.69132 * 19 18 17 21 20 N 1.28950 * 107.64009 * 179.86997 * 20 19 18 22 21 N 1.28786 * 108.88748 * 0.39716 * 21 20 19 23 22 N 1.28930 * 108.89718 * 359.75386 * 22 21 20 24 23 C 1.47703 * 108.81986 * 359.07098 * 13 12 11 25 24 O 1.43477 * 104.88930 * 320.41121 * 5 4 2 26 25 C 1.44317 * 104.65964 * 39.58874 * 25 5 4 27 26 C 1.53000 * 110.39052 * 217.51787 * 26 25 5 28 27 C 1.52994 * 110.49188 * 95.17775 * 26 25 5 29 28 H 1.08996 * 109.47782 * 297.64801 * 1 2 3 30 29 H 1.09002 * 109.47043 * 57.64712 * 1 2 3 31 30 H 1.09003 * 109.47349 * 177.64166 * 1 2 3 32 31 H 1.08999 * 109.47195 * 182.35881 * 3 2 1 33 32 H 1.09006 * 109.46415 * 302.35695 * 3 2 1 34 33 H 1.08997 * 109.47173 * 62.34903 * 3 2 1 35 34 H 1.08999 * 109.47095 * 120.00292 * 6 5 4 36 35 H 1.09000 * 109.47461 * 239.99971 * 6 5 4 37 36 H 1.09002 * 112.81622 * 43.94354 * 7 6 5 38 37 H 1.08994 * 113.69086 * 335.47906 * 8 7 6 39 38 H 1.09004 * 113.69022 * 106.62836 * 8 7 6 40 39 H 1.09003 * 113.68620 * 220.96429 * 10 9 8 41 40 H 1.09003 * 113.77594 * 89.84037 * 10 9 8 42 41 H 1.08999 * 110.75136 * 23.30587 * 11 9 8 43 42 H 1.08991 * 110.75609 * 146.68011 * 11 9 8 44 43 H 1.08994 * 109.86898 * 98.59673 * 12 11 9 45 44 H 1.09000 * 109.86460 * 219.71123 * 12 11 9 46 45 H 1.09001 * 109.47473 * 299.99646 * 16 14 13 47 46 H 1.09005 * 109.47328 * 59.99784 * 16 14 13 48 47 H 1.09001 * 109.46962 * 300.00360 * 17 16 14 49 48 H 1.09005 * 109.46845 * 59.99890 * 17 16 14 50 49 H 1.08993 * 109.47718 * 300.00545 * 18 17 16 51 50 H 1.09003 * 109.47198 * 60.00882 * 18 17 16 52 51 H 1.09002 * 110.39365 * 263.76414 * 24 13 12 53 52 H 1.08995 * 110.39567 * 141.35667 * 24 13 12 54 53 H 1.09008 * 109.47062 * 175.27557 * 27 26 25 55 54 H 1.08996 * 109.47090 * 295.28022 * 27 26 25 56 55 H 1.08998 * 109.47088 * 55.28155 * 27 26 25 57 56 H 1.09001 * 109.47112 * 304.66592 * 28 26 25 58 57 H 1.08999 * 109.47225 * 64.66097 * 28 26 25 59 58 H 1.09002 * 109.47774 * 184.66558 * 28 26 25 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 2.0329 -0.7241 -1.1425 5 6 2.0002 -3.4085 -1.3922 6 6 1.4087 -3.1259 -2.7747 7 6 -0.1249 -2.9794 -2.7702 8 6 -0.1152 -3.7855 -4.0624 9 6 1.2144 -4.3911 -3.6318 10 6 -0.1025 -2.9758 -5.3693 11 6 -1.6013 -2.9051 -5.7414 12 7 -2.2808 -4.0035 -5.0367 13 6 -3.6008 -4.2706 -5.0882 14 8 -4.0549 -5.2063 -4.4644 15 6 -4.5125 -3.4066 -5.9208 16 6 -5.9485 -3.9222 -5.8066 17 6 -6.8742 -3.0446 -6.6514 18 6 -8.2885 -3.5528 -6.5394 19 7 -8.8667 -4.4479 -7.3201 20 7 -10.0737 -4.6136 -6.8976 21 7 -10.2696 -3.8444 -5.8834 22 7 -9.1882 -3.1839 -5.6452 23 6 -1.2789 -4.7660 -4.2644 24 8 2.8254 -1.8653 0.6588 25 6 2.0673 -0.7737 1.2213 26 6 2.9730 0.1251 2.0655 27 6 0.9088 -1.3060 2.0670 28 1 -0.3634 0.4768 0.9102 29 1 -0.3633 0.5499 -0.8682 30 1 -0.3634 -1.0268 -0.0423 31 1 3.1534 1.4155 -0.0423 32 1 1.6758 1.9661 -0.8682 33 1 1.7444 1.9407 0.9103 34 1 2.9349 -3.9582 -1.5028 35 1 1.2960 -4.0027 -0.8099 36 1 1.9232 -2.3198 -3.2978 37 1 -0.6112 -3.4900 -1.9391 38 1 -0.4671 -1.9523 -2.8974 39 1 1.9359 -4.4854 -4.4434 40 1 1.1120 -5.3051 -3.0467 41 1 0.3011 -1.9773 -5.2011 42 1 0.4630 -3.4973 -6.1414 43 1 -2.0169 -1.9486 -5.4247 44 1 -1.7217 -3.0253 -6.8181 45 1 -4.4658 -2.3782 -5.5626 46 1 -4.1956 -3.4430 -6.9632 47 1 -5.9949 -4.9505 -6.1651 48 1 -6.2656 -3.8861 -4.7643 49 1 -6.8276 -2.0165 -6.2926 50 1 -6.5573 -3.0804 -7.6938 51 1 -0.9475 -5.6378 -4.8285 52 1 -1.6914 -5.0693 -3.3022 53 1 2.4057 0.9884 2.4135 54 1 3.3440 -0.4358 2.9232 55 1 3.8147 0.4632 1.4610 56 1 0.2964 -1.9761 1.4636 57 1 1.3048 -1.8495 2.9248 58 1 0.2996 -0.4719 2.4151 There are 75 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 75 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 REAL300019974265.mol2 59 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 21:02:49 Heat of formation + Delta-G solvation = 76.873617 kcal Electronic energy + Delta-G solvation = -37264.493671 eV Core-core repulsion = 32415.617045 eV Total energy + Delta-G solvation = -4848.876625 eV No. of doubly occupied orbitals = 75 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 377.257 amu Computer time = 6.62 seconds Orbital eigenvalues (eV) -43.36414 -41.93325 -40.29428 -39.03597 -37.17249 -35.98199 -33.65619 -32.89508 -32.54919 -31.75217 -31.47009 -30.35621 -29.92447 -29.47118 -28.86854 -27.26904 -26.90042 -26.44408 -24.28297 -23.29031 -22.96825 -22.93350 -21.81767 -21.40464 -20.33757 -19.39058 -18.50363 -17.92706 -17.40127 -16.74754 -16.59610 -16.47929 -16.36119 -16.16092 -16.10630 -15.83200 -15.41579 -15.31263 -15.03849 -14.81182 -14.21027 -14.19629 -14.03072 -13.82950 -13.81742 -13.51586 -13.49622 -13.39563 -13.24213 -13.20397 -13.05284 -12.98275 -12.95554 -12.91352 -12.70481 -12.48040 -12.34004 -12.26976 -12.25115 -12.09366 -11.76060 -11.74242 -11.63807 -11.59741 -11.48452 -11.32340 -11.26170 -10.90290 -10.72954 -10.69413 -9.91293 -9.75580 -9.63659 -9.44916 -9.05091 -5.44249 -1.81656 1.61123 1.92897 2.11623 2.20883 2.85339 3.09612 3.17589 3.36933 3.46414 3.58982 3.67765 3.77085 3.79929 3.88972 3.95160 3.98547 4.05804 4.14588 4.20055 4.24073 4.30671 4.32493 4.36812 4.44768 4.46182 4.57119 4.59256 4.61837 4.62793 4.65005 4.66702 4.69311 4.77276 4.77754 4.78010 4.82520 4.83530 4.84897 4.86197 4.95762 5.00648 5.03529 5.04167 5.05030 5.08299 5.14643 5.21320 5.22857 5.31082 5.33346 5.41595 5.44690 5.47779 5.62244 5.64568 5.98030 6.17919 6.28090 6.45950 6.74142 7.15551 9.00689 Molecular weight = 377.26amu Principal moments of inertia in cm(-1) A = 0.011586 B = 0.001636 C = 0.001518 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2416.051881 B =17115.994152 C =18439.579183 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.143 4.143 2 C 0.141 3.859 3 C -0.146 4.146 4 O -0.618 6.618 5 C 0.379 3.621 6 C -0.159 4.159 7 C -0.126 4.126 8 C -0.089 4.089 9 C -0.060 4.060 10 C -0.103 4.103 11 C 0.089 3.911 12 N -0.620 5.620 13 C 0.523 3.477 14 O -0.593 6.593 15 C -0.120 4.120 16 C -0.081 4.081 17 C 0.003 3.997 18 C 0.061 3.939 19 N -0.409 5.409 20 N -0.223 5.223 21 N -0.223 5.223 22 N -0.410 5.410 23 C 0.114 3.886 24 O -0.660 6.660 25 C 0.145 3.855 26 C -0.147 4.147 27 C -0.146 4.146 28 H 0.067 0.933 29 H 0.055 0.945 30 H 0.058 0.942 31 H 0.044 0.956 32 H 0.055 0.945 33 H 0.070 0.930 34 H 0.183 0.817 35 H 0.169 0.831 36 H 0.138 0.862 37 H 0.097 0.903 38 H 0.067 0.933 39 H 0.127 0.873 40 H 0.128 0.872 41 H 0.096 0.904 42 H 0.105 0.895 43 H 0.075 0.925 44 H 0.086 0.914 45 H 0.121 0.879 46 H 0.125 0.875 47 H 0.038 0.962 48 H 0.036 0.964 49 H 0.092 0.908 50 H 0.094 0.906 51 H 0.080 0.920 52 H 0.064 0.936 53 H 0.071 0.929 54 H 0.055 0.945 55 H 0.043 0.957 56 H 0.059 0.941 57 H 0.056 0.944 58 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 38.739 3.565 7.819 39.680 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 -0.200 4.200 2 C 0.084 3.916 3 C -0.204 4.204 4 O -0.559 6.559 5 C 0.342 3.658 6 C -0.177 4.177 7 C -0.163 4.163 8 C -0.090 4.090 9 C -0.097 4.097 10 C -0.140 4.140 11 C -0.033 4.033 12 N -0.353 5.353 13 C 0.314 3.686 14 O -0.474 6.474 15 C -0.160 4.160 16 C -0.120 4.120 17 C -0.038 4.038 18 C -0.223 4.223 19 N -0.273 5.273 20 N -0.215 5.215 21 N -0.215 5.215 22 N -0.274 5.274 23 C -0.008 4.008 24 O -0.602 6.602 25 C 0.088 3.912 26 C -0.205 4.205 27 C -0.203 4.203 28 H 0.086 0.914 29 H 0.074 0.926 30 H 0.077 0.923 31 H 0.063 0.937 32 H 0.074 0.926 33 H 0.089 0.911 34 H 0.201 0.799 35 H 0.187 0.813 36 H 0.155 0.845 37 H 0.115 0.885 38 H 0.086 0.914 39 H 0.145 0.855 40 H 0.147 0.853 41 H 0.115 0.885 42 H 0.123 0.877 43 H 0.093 0.907 44 H 0.104 0.896 45 H 0.139 0.861 46 H 0.143 0.857 47 H 0.057 0.943 48 H 0.055 0.945 49 H 0.111 0.889 50 H 0.112 0.888 51 H 0.098 0.902 52 H 0.082 0.918 53 H 0.090 0.910 54 H 0.073 0.927 55 H 0.062 0.938 56 H 0.078 0.922 57 H 0.075 0.925 58 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges 37.614 2.259 7.805 38.481 hybrid contribution -0.029 1.036 0.618 1.207 sum 37.585 3.295 8.423 38.658 Atomic orbital electron populations 1.22437 0.94040 1.01916 1.01620 1.23004 0.91179 0.89247 0.88132 1.22412 1.00866 0.95498 1.01581 1.94843 1.78160 1.56891 1.26016 1.33088 1.06608 0.42497 0.83614 1.24062 0.97739 1.02949 0.92918 1.23073 0.94250 1.01545 0.97440 1.21879 0.94773 0.96397 0.95963 1.23013 0.95359 0.93593 0.97768 1.22395 0.94057 1.01900 0.95666 1.22417 0.93467 0.89558 0.97821 1.48605 1.05766 1.32215 1.48747 1.20763 0.81980 0.84542 0.81363 1.90715 1.75912 1.33240 1.47499 1.21595 0.91718 1.00456 1.02193 1.21039 0.93790 0.98381 0.98827 1.19667 0.83471 0.99035 1.01612 1.26442 1.01012 1.00015 0.94786 1.74542 1.03121 1.20621 1.29033 1.77863 1.11117 1.22276 1.10200 1.77858 1.20527 1.08914 1.14182 1.74544 0.99127 1.26463 1.27298 1.22112 0.87546 0.94820 0.96295 1.94853 1.69797 1.42930 1.52627 1.22937 0.91951 0.90620 0.85662 1.22423 0.99620 0.99846 0.98574 1.22465 0.98001 1.01170 0.98651 0.91431 0.92644 0.92274 0.93728 0.92577 0.91090 0.79949 0.81337 0.84478 0.88481 0.91380 0.85463 0.85341 0.88524 0.87656 0.90654 0.89557 0.86116 0.85747 0.94302 0.94502 0.88933 0.88754 0.90221 0.91782 0.90995 0.92656 0.93793 0.92245 0.92522 0.91249 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 40. 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 -0.14 -2.72 7.79 71.98 0.56 -2.16 16 2 C 0.14 3.40 1.57 -10.37 -0.02 3.38 16 3 C -0.15 -3.25 7.79 71.98 0.56 -2.68 16 4 O -0.62 -16.81 13.62 -125.78 -1.71 -18.52 16 5 C 0.38 -0.62 10.29 71.98 0.74 0.12 16 6 C -0.16 0.34 3.57 -10.11 -0.04 0.31 16 7 C -0.13 -0.41 6.93 30.73 0.21 -0.19 16 8 C -0.09 -0.10 0.93 -52.24 -0.05 -0.15 16 9 C -0.06 0.44 7.02 30.72 0.22 0.65 16 10 C -0.10 -0.13 6.20 31.39 0.19 0.07 16 11 C 0.09 0.65 6.50 86.80 0.56 1.22 16 12 N -0.62 -9.56 3.34 -813.06 -2.71 -12.27 16 13 C 0.52 13.44 7.85 87.66 0.69 14.12 16 14 O -0.59 -21.86 16.26 -3.03 -0.05 -21.91 16 15 C -0.12 -2.75 4.89 29.85 0.15 -2.61 16 16 C -0.08 -2.94 4.49 30.59 0.14 -2.80 16 17 C 0.00 0.10 5.84 29.85 0.17 0.28 16 18 C 0.06 3.43 7.62 138.59 1.06 4.48 16 19 N -0.41 -25.48 12.43 -51.29 -0.64 -26.11 16 20 N -0.22 -14.79 13.47 37.02 0.50 -14.29 16 21 N -0.22 -14.83 13.47 37.02 0.50 -14.33 16 22 N -0.41 -25.64 12.43 -51.29 -0.64 -26.28 16 23 C 0.11 1.11 6.30 86.32 0.54 1.65 16 24 O -0.66 -19.55 14.24 -125.78 -1.79 -21.34 16 25 C 0.14 3.57 1.57 -10.38 -0.02 3.55 16 26 C -0.15 -3.32 7.78 71.98 0.56 -2.76 16 27 C -0.15 -2.77 7.78 71.98 0.56 -2.21 16 28 H 0.07 1.09 6.80 -2.39 -0.02 1.07 16 29 H 0.05 1.07 8.14 -2.39 -0.02 1.05 16 30 H 0.06 1.06 6.81 -2.39 -0.02 1.04 16 31 H 0.04 1.11 6.81 -2.39 -0.02 1.09 16 32 H 0.06 1.21 8.14 -2.38 -0.02 1.19 16 33 H 0.07 1.26 6.81 -2.39 -0.02 1.24 16 34 H 0.18 -1.90 8.14 -2.39 -0.02 -1.92 16 35 H 0.17 -1.39 7.85 -2.39 -0.02 -1.41 16 36 H 0.14 0.21 8.08 -2.39 -0.02 0.20 16 37 H 0.10 0.29 7.82 -2.39 -0.02 0.27 16 38 H 0.07 0.60 8.12 -2.38 -0.02 0.58 16 39 H 0.13 -1.34 8.12 -2.39 -0.02 -1.35 16 40 H 0.13 -1.50 8.10 -2.39 -0.02 -1.52 16 41 H 0.10 0.07 8.06 -2.39 -0.02 0.05 16 42 H 0.11 -0.21 8.14 -2.39 -0.02 -0.23 16 43 H 0.08 0.55 8.14 -2.39 -0.02 0.53 16 44 H 0.09 0.47 8.14 -2.39 -0.02 0.45 16 45 H 0.12 2.12 8.14 -2.39 -0.02 2.10 16 46 H 0.12 2.09 8.14 -2.38 -0.02 2.07 16 47 H 0.04 1.62 8.10 -2.39 -0.02 1.60 16 48 H 0.04 1.55 8.10 -2.38 -0.02 1.53 16 49 H 0.09 3.17 8.14 -2.39 -0.02 3.15 16 50 H 0.09 3.20 8.14 -2.39 -0.02 3.18 16 51 H 0.08 0.67 8.14 -2.39 -0.02 0.65 16 52 H 0.06 0.86 7.93 -2.39 -0.02 0.84 16 53 H 0.07 1.27 6.81 -2.38 -0.02 1.26 16 54 H 0.05 1.21 8.14 -2.39 -0.02 1.19 16 55 H 0.04 1.11 6.81 -2.39 -0.02 1.09 16 56 H 0.06 1.05 6.80 -2.39 -0.02 1.03 16 57 H 0.06 1.07 8.14 -2.39 -0.02 1.05 16 58 H 0.07 1.09 6.81 -2.39 -0.02 1.07 16 Total: -1.00 -116.35 452.51 -0.32 -116.67 By element: Atomic # 1 Polarization: 24.71 SS G_CDS: -0.57 Total: 24.14 kcal Atomic # 6 Polarization: 7.45 SS G_CDS: 6.80 Total: 14.25 kcal Atomic # 7 Polarization: -90.29 SS G_CDS: -2.99 Total: -93.28 kcal Atomic # 8 Polarization: -58.22 SS G_CDS: -3.55 Total: -61.77 kcal Total: -116.35 -0.32 -116.67 kcal The number of atoms in the molecule is 58 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. REAL300019974265.mol2 59 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 193.542 kcal (2) G-P(sol) polarization free energy of solvation -116.345 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 77.196 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.323 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.668 kcal (6) G-S(sol) free energy of system = (1) + (5) 76.874 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.63 seconds