Wall clock time and date at job start Mon Jan 13 2020 21:02:56 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 1.52999 * 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV 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 21:02:56 Heat of formation + Delta-G solvation = 123.406591 kcal Electronic energy + Delta-G solvation = -37262.475849 eV Core-core repulsion = 32415.617045 eV Total energy + Delta-G solvation = -4846.858804 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 = 9.62 seconds Orbital eigenvalues (eV) -41.48647 -40.91979 -39.39427 -38.47690 -36.48642 -34.43887 -33.12254 -31.67913 -30.93420 -30.42202 -30.24800 -29.76590 -29.27736 -28.88112 -27.63577 -26.81577 -26.03080 -25.79107 -23.58132 -22.31505 -22.09078 -21.23155 -20.47964 -19.69206 -19.30547 -18.83037 -17.88491 -17.04765 -16.73291 -16.17107 -15.92467 -15.80209 -15.51361 -15.13981 -15.04876 -14.71498 -14.57614 -14.07206 -14.00564 -13.70393 -13.56045 -13.38398 -13.27777 -13.17876 -13.13197 -12.85231 -12.79176 -12.62543 -12.54268 -12.33027 -12.28698 -12.24137 -12.12961 -11.92043 -11.82116 -11.60167 -11.49917 -11.36843 -11.30111 -11.19713 -11.12681 -11.09028 -11.01756 -10.88346 -10.44551 -9.83732 -9.76248 -9.22162 -8.91650 -8.88923 -8.78811 -8.35451 -8.23675 -8.21064 -7.51287 -4.77607 -1.55188 2.61592 2.69471 3.29634 3.38216 3.48435 3.69724 3.83393 3.93746 4.15032 4.26694 4.39329 4.47526 4.49608 4.65715 4.66398 4.68057 4.68898 4.74077 4.78789 4.83629 4.87440 4.91936 4.99070 5.07104 5.17918 5.18746 5.23084 5.23234 5.26175 5.27300 5.31262 5.32902 5.37348 5.42950 5.45259 5.47335 5.50646 5.51890 5.59050 5.66284 5.70860 5.72335 5.81626 5.88823 5.89893 5.95008 6.07578 6.09995 6.21225 6.27784 6.36599 6.59761 6.66319 6.90889 7.21290 7.28995 7.64704 8.11998 8.13296 8.23751 8.73072 11.48668 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 -0.152 4.152 2 C 0.150 3.850 3 C -0.145 4.145 4 O -0.540 6.540 5 C 0.300 3.700 6 C -0.157 4.157 7 C -0.114 4.114 8 C -0.095 4.095 9 C -0.091 4.091 10 C -0.109 4.109 11 C 0.102 3.898 12 N -0.626 5.626 13 C 0.530 3.470 14 O -0.531 6.531 15 C -0.132 4.132 16 C -0.093 4.093 17 C 0.001 3.999 18 C 0.054 3.946 19 N -0.390 5.390 20 N -0.201 5.201 21 N -0.201 5.201 22 N -0.390 5.390 23 C 0.122 3.878 24 O -0.560 6.560 25 C 0.152 3.848 26 C -0.145 4.145 27 C -0.153 4.153 28 H 0.059 0.941 29 H 0.063 0.937 30 H 0.060 0.940 31 H 0.064 0.936 32 H 0.062 0.938 33 H 0.059 0.941 34 H 0.125 0.875 35 H 0.124 0.876 36 H 0.139 0.861 37 H 0.092 0.908 38 H 0.089 0.911 39 H 0.098 0.902 40 H 0.098 0.902 41 H 0.089 0.911 42 H 0.084 0.916 43 H 0.072 0.928 44 H 0.073 0.927 45 H 0.093 0.907 46 H 0.092 0.908 47 H 0.068 0.932 48 H 0.068 0.932 49 H 0.066 0.934 50 H 0.066 0.934 51 H 0.070 0.930 52 H 0.080 0.920 53 H 0.059 0.941 54 H 0.062 0.938 55 H 0.064 0.936 56 H 0.059 0.941 57 H 0.062 0.938 58 H 0.059 0.941 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 36.020 5.389 10.027 37.776 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 -0.210 4.210 2 C 0.090 3.910 3 C -0.202 4.202 4 O -0.477 6.477 5 C 0.260 3.740 6 C -0.175 4.175 7 C -0.151 4.151 8 C -0.096 4.096 9 C -0.129 4.129 10 C -0.147 4.147 11 C -0.021 4.021 12 N -0.363 5.363 13 C 0.320 3.680 14 O -0.406 6.406 15 C -0.172 4.172 16 C -0.132 4.132 17 C -0.040 4.040 18 C -0.228 4.228 19 N -0.255 5.255 20 N -0.192 5.192 21 N -0.192 5.192 22 N -0.255 5.255 23 C 0.000 4.000 24 O -0.497 6.497 25 C 0.093 3.907 26 C -0.203 4.203 27 C -0.210 4.210 28 H 0.078 0.922 29 H 0.081 0.919 30 H 0.079 0.921 31 H 0.083 0.917 32 H 0.081 0.919 33 H 0.077 0.923 34 H 0.143 0.857 35 H 0.141 0.859 36 H 0.157 0.843 37 H 0.111 0.889 38 H 0.107 0.893 39 H 0.116 0.884 40 H 0.116 0.884 41 H 0.107 0.893 42 H 0.103 0.897 43 H 0.091 0.909 44 H 0.091 0.909 45 H 0.111 0.889 46 H 0.111 0.889 47 H 0.087 0.913 48 H 0.087 0.913 49 H 0.084 0.916 50 H 0.084 0.916 51 H 0.088 0.912 52 H 0.098 0.902 53 H 0.077 0.923 54 H 0.080 0.920 55 H 0.083 0.917 56 H 0.078 0.922 57 H 0.081 0.919 58 H 0.078 0.922 Dipole moment (debyes) X Y Z Total from point charges 34.867 4.041 10.016 36.501 hybrid contribution 0.859 0.953 0.369 1.336 sum 35.726 4.995 10.385 37.539 Atomic orbital electron populations 1.22506 0.94583 1.02224 1.01652 1.23103 0.90946 0.89221 0.87723 1.22410 1.02239 0.94128 1.01428 1.94958 1.79322 1.50376 1.23056 1.32312 1.01796 0.54916 0.84985 1.23881 0.98972 1.01269 0.93348 1.22972 0.93146 1.02390 0.96640 1.21922 0.94417 0.97088 0.96146 1.22991 0.97254 0.94736 0.97920 1.22362 0.95844 1.01134 0.95366 1.22079 0.91949 0.90762 0.97358 1.48605 1.06670 1.31637 1.49341 1.20707 0.80387 0.85176 0.81715 1.90737 1.74439 1.30645 1.44809 1.21721 0.95759 0.99626 1.00095 1.21291 0.90262 1.00124 1.01572 1.19343 0.87705 0.97708 0.99232 1.25205 0.98563 1.02018 0.97023 1.74588 1.03365 1.19426 1.28134 1.77913 1.09978 1.21594 1.09751 1.77906 1.19391 1.08206 1.13713 1.74588 0.98779 1.25912 1.26219 1.21895 0.87185 0.93766 0.97203 1.94964 1.67320 1.43067 1.44393 1.23038 0.91720 0.90755 0.85224 1.22414 0.99772 0.99201 0.98887 1.22514 0.98343 1.01014 0.99164 0.92248 0.91854 0.92101 0.91707 0.91877 0.92255 0.85674 0.85852 0.84318 0.88923 0.89276 0.88380 0.88359 0.89277 0.89701 0.90921 0.90862 0.88912 0.88926 0.91311 0.91309 0.91576 0.91586 0.91165 0.90192 0.92256 0.91965 0.91697 0.92165 0.91949 0.92156 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 72. 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 -1.07 16 2 C 0.15 1.64 1.57 -89.97 -0.14 1.50 16 3 C -0.14 -1.38 7.79 37.16 0.29 -1.09 16 4 O -0.54 -7.02 13.62 -59.50 -0.81 -7.83 16 5 C 0.30 0.74 10.29 37.16 0.38 1.12 16 6 C -0.16 -0.31 3.57 -89.57 -0.32 -0.63 16 7 C -0.11 -0.43 6.93 -26.53 -0.18 -0.61 16 8 C -0.10 -0.31 0.93 -154.61 -0.14 -0.46 16 9 C -0.09 -0.04 7.02 -26.53 -0.19 -0.22 16 10 C -0.11 -0.36 6.20 -25.51 -0.16 -0.52 16 11 C 0.10 0.59 6.50 -2.86 -0.02 0.57 16 12 N -0.63 -5.84 3.34 -170.92 -0.57 -6.42 16 13 C 0.53 7.31 7.85 -10.98 -0.09 7.22 16 14 O -0.53 -9.81 16.26 5.56 0.09 -9.71 16 15 C -0.13 -1.71 4.89 -27.88 -0.14 -1.85 16 16 C -0.09 -1.75 4.49 -26.73 -0.12 -1.87 16 17 C 0.00 0.02 5.84 -27.88 -0.16 -0.14 16 18 C 0.05 1.56 7.62 -156.72 -1.19 0.37 16 19 N -0.39 -12.23 12.43 32.44 0.40 -11.83 16 20 N -0.20 -6.64 13.47 60.35 0.81 -5.83 16 21 N -0.20 -6.64 13.47 60.35 0.81 -5.82 16 22 N -0.39 -12.24 12.43 32.44 0.40 -11.84 16 23 C 0.12 0.84 6.30 -3.12 -0.02 0.82 16 24 O -0.56 -7.88 14.24 -59.50 -0.85 -8.73 16 25 C 0.15 1.71 1.57 -89.98 -0.14 1.57 16 26 C -0.15 -1.40 7.78 37.16 0.29 -1.12 16 27 C -0.15 -1.37 7.78 37.15 0.29 -1.08 16 28 H 0.06 0.45 6.80 -51.93 -0.35 0.09 16 29 H 0.06 0.56 8.14 -51.93 -0.42 0.14 16 30 H 0.06 0.53 6.81 -51.93 -0.35 0.18 16 31 H 0.06 0.67 6.81 -51.93 -0.35 0.32 16 32 H 0.06 0.58 8.14 -51.93 -0.42 0.16 16 33 H 0.06 0.45 6.81 -51.93 -0.35 0.09 16 34 H 0.13 -0.07 8.14 -51.93 -0.42 -0.49 16 35 H 0.12 0.00 7.85 -51.93 -0.41 -0.41 16 36 H 0.14 0.47 8.08 -51.93 -0.42 0.05 16 37 H 0.09 0.34 7.82 -51.93 -0.41 -0.07 16 38 H 0.09 0.49 8.12 -51.93 -0.42 0.07 16 39 H 0.10 -0.05 8.12 -51.93 -0.42 -0.47 16 40 H 0.10 -0.10 8.10 -51.93 -0.42 -0.52 16 41 H 0.09 0.25 8.06 -51.93 -0.42 -0.17 16 42 H 0.08 0.20 8.14 -51.93 -0.42 -0.23 16 43 H 0.07 0.41 8.14 -51.93 -0.42 -0.02 16 44 H 0.07 0.38 8.14 -51.93 -0.42 -0.04 16 45 H 0.09 1.01 8.14 -51.93 -0.42 0.58 16 46 H 0.09 0.99 8.14 -51.93 -0.42 0.57 16 47 H 0.07 1.45 8.10 -51.93 -0.42 1.02 16 48 H 0.07 1.45 8.10 -51.93 -0.42 1.03 16 49 H 0.07 1.25 8.14 -51.93 -0.42 0.83 16 50 H 0.07 1.24 8.14 -51.93 -0.42 0.82 16 51 H 0.07 0.46 8.14 -51.93 -0.42 0.04 16 52 H 0.08 0.65 7.93 -51.93 -0.41 0.24 16 53 H 0.06 0.44 6.81 -51.92 -0.35 0.09 16 54 H 0.06 0.58 8.14 -51.93 -0.42 0.15 16 55 H 0.06 0.68 6.81 -51.93 -0.35 0.32 16 56 H 0.06 0.52 6.80 -51.93 -0.35 0.17 16 57 H 0.06 0.54 8.14 -51.93 -0.42 0.12 16 58 H 0.06 0.44 6.81 -51.93 -0.35 0.09 16 LS Contribution 452.51 15.07 6.82 6.82 Total: -1.00 -47.06 452.51 -6.85 -53.91 By element: Atomic # 1 Polarization: 17.27 SS G_CDS: -12.49 Total: 4.78 kcal Atomic # 6 Polarization: 3.97 SS G_CDS: -1.47 Total: 2.50 kcal Atomic # 7 Polarization: -43.59 SS G_CDS: 1.86 Total: -41.73 kcal Atomic # 8 Polarization: -24.71 SS G_CDS: -1.57 Total: -26.28 kcal Total LS contribution 6.82 Total: 6.82 kcal Total: -47.06 -6.85 -53.91 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 177.321 kcal (2) G-P(sol) polarization free energy of solvation -47.063 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 130.258 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.852 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.914 kcal (6) G-S(sol) free energy of system = (1) + (5) 123.407 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.62 seconds