Wall clock time and date at job start Wed Jan 15 2020 11:25:30 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 1.53001 * 1 3 3 C 1.53008 * 109.46850 * 2 1 4 4 C 1.52999 * 109.46593 * 184.99489 * 3 2 1 5 5 C 1.53008 * 109.46675 * 175.00232 * 4 3 2 6 6 N 1.46499 * 109.47493 * 295.00052 * 4 3 2 7 7 C 1.34777 * 119.99665 * 155.28120 * 6 4 3 8 8 O 1.21513 * 120.00315 * 359.72062 * 7 6 4 9 9 C 1.48102 * 119.99592 * 179.72360 * 7 6 4 10 10 C 1.39551 * 119.96458 * 359.72207 * 9 7 6 11 11 C 1.37946 * 119.90803 * 179.78368 * 10 9 7 12 12 C 1.39101 * 119.90526 * 0.47006 * 11 10 9 13 13 C 1.39433 * 120.34515 * 359.78570 * 12 11 10 14 14 C 1.37899 * 119.80076 * 359.97438 * 13 12 11 15 15 C 1.50550 * 107.92144 * 179.97438 * 13 12 11 16 16 O 1.42647 * 109.34835 * 359.97438 * 15 13 12 17 Xx 1.42087 * 108.79107 * 0.02562 * 16 15 13 18 17 O 1.41998 * 126.47458 * 179.97438 * 17 16 15 19 18 N 1.46502 * 109.46851 * 119.99615 * 2 1 3 20 19 C 1.34780 * 119.99885 * 85.00858 * 19 2 1 21 20 O 1.21595 * 119.99785 * 359.97438 * 20 19 2 22 21 C 1.47509 * 120.00108 * 179.97438 * 20 19 2 23 22 N 1.31174 * 122.57777 * 359.70666 * 22 20 19 24 23 S 1.56201 * 108.93389 * 179.89145 * 23 22 20 25 24 N 1.69341 * 97.39744 * 0.32266 * 24 23 22 26 25 C 1.30919 * 106.29986 * 359.81506 * 25 24 23 27 26 O 1.35796 * 123.74050 * 179.97438 * 26 25 24 28 27 H 1.08995 * 109.47094 * 60.00168 * 1 2 3 29 28 H 1.08998 * 109.47095 * 180.02562 * 1 2 3 30 29 H 1.09003 * 109.47420 * 299.99983 * 1 2 3 31 30 H 1.08994 * 109.47305 * 239.99768 * 2 1 3 32 31 H 1.08998 * 109.46879 * 64.99796 * 3 2 1 33 32 H 1.08993 * 109.47165 * 304.99575 * 3 2 1 34 33 H 1.08999 * 109.47014 * 55.00651 * 4 3 2 35 34 H 1.08995 * 109.47066 * 180.02562 * 5 4 3 36 35 H 1.09005 * 109.46722 * 300.00264 * 5 4 3 37 36 H 1.09000 * 109.47169 * 59.99905 * 5 4 3 38 37 H 0.97001 * 119.99790 * 334.99833 * 6 4 3 39 38 H 1.07995 * 120.04474 * 0.02562 * 10 9 7 40 39 H 1.08000 * 120.04919 * 180.22795 * 11 10 9 41 40 H 1.08001 * 120.01613 * 179.97438 * 14 13 12 42 41 H 1.09000 * 109.49954 * 119.98158 * 15 13 12 43 42 H 1.08994 * 109.50035 * 240.00952 * 15 13 12 44 43 H 0.96699 * 114.00487 * 359.97438 * 18 17 16 45 44 H 0.96994 * 120.00540 * 264.99765 * 19 2 1 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 2.0400 1.4426 0.0000 4 6 3.5648 1.4444 -0.1256 5 6 4.0644 2.8851 -0.2510 6 7 4.1536 0.8251 1.0644 7 6 5.3771 0.2639 0.9965 8 8 5.9896 0.2670 -0.0529 9 6 5.9749 -0.3567 2.2010 10 6 5.2732 -0.3548 3.4073 11 6 5.8292 -0.9371 4.5274 12 6 7.0919 -1.5159 4.4538 13 6 7.7982 -1.5150 3.2516 14 6 7.2413 -0.9375 2.1300 15 6 9.1151 -2.2053 3.4875 16 8 9.1930 -2.6221 4.8495 17 8 7.6783 -2.4710 6.8785 18 7 2.0183 -0.6905 1.1962 19 6 2.1471 -2.0322 1.1945 20 8 1.8577 -2.6694 0.2001 21 6 2.6393 -2.7275 2.3987 22 7 2.9712 -2.0902 3.4962 23 16 3.4429 -3.1293 4.5627 24 7 3.2424 -4.5193 3.6165 25 6 2.7931 -4.1122 2.4561 26 8 2.5088 -4.9460 1.4227 27 1 -0.3633 0.5138 -0.8900 28 1 -0.3633 -1.0276 0.0005 29 1 -0.3634 0.5138 0.8900 30 1 1.8934 -0.5138 -0.8899 31 1 1.7515 1.9299 0.9314 32 1 1.6054 1.9816 -0.8418 33 1 3.8570 0.8801 -1.0112 34 1 5.1507 2.8864 -0.3409 35 1 3.6263 3.3458 -1.1364 36 1 3.7721 3.4494 0.6346 37 1 3.6646 0.8227 1.9021 38 1 4.2945 0.0985 3.4628 39 1 5.2865 -0.9401 5.4612 40 1 7.7855 -0.9345 1.1971 41 1 9.1918 -3.0754 2.8354 42 1 9.9312 -1.5161 3.2709 43 1 8.3689 -2.9362 7.3703 44 1 2.2490 -0.1823 1.9895 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300031261263.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:25:30 Heat of formation + Delta-G solvation = 16.460714 kcal Electronic energy + Delta-G solvation = -36366.101155 eV Core-core repulsion = 31452.139755 eV Total energy + Delta-G solvation = -4913.961400 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.123 amu Computer time = 12.06 seconds Orbital eigenvalues (eV) -41.98635 -41.29618 -40.30843 -39.50832 -37.93133 -36.30799 -35.68593 -34.78869 -33.44918 -33.30651 -32.81732 -32.39994 -31.89520 -30.87717 -27.75313 -27.22572 -26.85282 -25.27845 -23.47107 -23.32133 -22.28490 -22.08378 -21.16360 -20.75233 -19.53711 -19.09798 -18.36617 -17.85353 -17.19298 -16.69340 -16.62368 -16.44099 -16.29431 -16.20075 -15.90164 -15.79633 -15.62172 -15.28920 -15.19807 -14.95557 -14.91610 -14.59676 -14.49877 -14.32890 -14.00871 -13.63515 -13.48068 -13.24594 -13.15359 -12.87118 -12.77327 -12.56244 -12.43959 -12.34225 -11.82707 -11.76541 -11.73142 -11.36300 -11.30614 -11.09748 -10.97426 -10.90216 -10.54175 -10.39723 -10.23592 -10.08319 -9.90588 -9.85245 -8.54808 -6.95583 -3.15005 -1.09120 -0.58316 -0.36166 0.75596 1.21586 1.33146 1.62968 1.78595 2.17703 2.21902 2.54898 2.75949 2.81398 3.15949 3.20660 3.41052 3.56237 3.81984 3.87504 3.91710 4.13302 4.19946 4.20518 4.28411 4.35729 4.40999 4.41994 4.45026 4.50952 4.56415 4.59191 4.63821 4.77278 4.79933 4.82317 4.86218 4.99650 5.06801 5.20541 5.32903 5.35989 5.40445 5.43724 5.59426 6.23372 6.24839 6.26109 6.61611 6.94848 7.13623 7.31959 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.008335 B = 0.004800 C = 0.003506 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3358.609160 B = 5832.119991 C = 7984.440142 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.158 4.158 2 C 0.134 3.866 3 C -0.118 4.118 4 C 0.136 3.864 5 C -0.153 4.153 6 N -0.699 5.699 7 C 0.565 3.435 8 O -0.555 6.555 9 C -0.118 4.118 10 C -0.024 4.024 11 C -0.115 4.115 12 C 0.286 3.714 13 C -0.082 4.082 14 C -0.032 4.032 15 C 0.083 3.917 16 O -0.513 6.513 17 O -0.625 6.625 18 N -0.692 5.692 19 C 0.603 3.397 20 O -0.556 6.556 21 C -0.070 4.070 22 N -0.456 5.456 23 S 0.489 5.511 24 N -0.646 5.646 25 C 0.354 3.646 26 O -0.735 6.735 27 H 0.091 0.909 28 H 0.021 0.979 29 H 0.079 0.921 30 H 0.059 0.941 31 H 0.111 0.889 32 H 0.131 0.869 33 H 0.066 0.934 34 H 0.041 0.959 35 H 0.086 0.914 36 H 0.081 0.919 37 H 0.407 0.593 38 H 0.200 0.800 39 H 0.200 0.800 40 H 0.188 0.812 41 H 0.076 0.924 42 H 0.099 0.901 43 H 0.355 0.645 44 H 0.408 0.592 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.252 26.072 0.303 26.075 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 -0.216 4.216 2 C 0.031 3.969 3 C -0.156 4.156 4 C 0.033 3.967 5 C -0.212 4.212 6 N -0.352 5.352 7 C 0.351 3.649 8 O -0.435 6.435 9 C -0.121 4.121 10 C -0.042 4.042 11 C -0.133 4.133 12 C 0.275 3.725 13 C -0.083 4.083 14 C -0.051 4.051 15 C 0.001 3.999 16 O -0.457 6.457 17 O -0.458 6.458 18 N -0.349 5.349 19 C 0.384 3.616 20 O -0.431 6.431 21 C -0.259 4.259 22 N -0.304 5.304 23 S 0.529 5.471 24 N -0.519 5.519 25 C 0.138 3.862 26 O -0.647 6.647 27 H 0.110 0.890 28 H 0.040 0.960 29 H 0.098 0.902 30 H 0.077 0.923 31 H 0.130 0.870 32 H 0.149 0.851 33 H 0.084 0.916 34 H 0.060 0.940 35 H 0.105 0.895 36 H 0.100 0.900 37 H 0.246 0.754 38 H 0.217 0.783 39 H 0.217 0.783 40 H 0.205 0.795 41 H 0.093 0.907 42 H 0.116 0.884 43 H 0.191 0.809 44 H 0.246 0.754 Dipole moment (debyes) X Y Z Total from point charges -0.032 25.742 0.064 25.742 hybrid contribution 0.288 -1.844 0.127 1.871 sum 0.257 23.897 0.191 23.899 Atomic orbital electron populations 1.22141 0.94165 1.01117 1.04213 1.21223 0.94900 0.93577 0.87234 1.22271 0.92304 0.93499 1.07536 1.21234 0.93424 0.94825 0.87229 1.22104 1.00969 0.93903 1.04173 1.46060 1.16759 1.57430 1.14970 1.17910 0.82269 0.77940 0.86822 1.90791 1.62389 1.59339 1.30936 1.20414 0.95362 1.01194 0.95132 1.21674 1.00025 0.95681 0.86818 1.21927 0.91063 0.96874 1.03429 1.30567 0.88978 0.94046 0.58945 1.22898 0.97783 0.99985 0.87587 1.21175 0.94170 0.92795 0.96928 1.20846 0.90919 0.98186 0.89905 1.94962 1.47758 1.83032 1.19917 1.93459 1.39488 1.82504 1.30323 1.45791 1.67291 1.04279 1.17491 1.16951 0.77213 0.82888 0.84528 1.90804 1.50591 1.67171 1.34565 1.22481 1.14570 0.93216 0.95666 1.71931 1.15239 1.37492 1.05771 1.81255 1.54736 0.88307 1.22789 1.77172 1.40751 1.23253 1.10757 1.21263 0.85691 0.90521 0.88771 1.93867 1.70966 1.61320 1.38587 0.88993 0.95954 0.90223 0.92281 0.87044 0.85124 0.91610 0.93985 0.89543 0.90045 0.75407 0.78325 0.78267 0.79522 0.90681 0.88412 0.80856 0.75389 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 131. 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 -0.16 -2.97 9.48 71.98 0.68 -2.28 16 2 C 0.13 2.74 2.57 44.99 0.12 2.85 16 3 C -0.12 -1.05 4.43 30.60 0.14 -0.91 16 4 C 0.14 1.87 2.57 44.99 0.12 1.98 16 5 C -0.15 -1.42 9.48 71.98 0.68 -0.74 16 6 N -0.70 -11.08 3.75 -445.16 -1.67 -12.75 16 7 C 0.56 12.91 7.74 86.86 0.67 13.58 16 8 O -0.56 -16.48 16.00 -3.76 -0.06 -16.54 16 9 C -0.12 -2.51 5.88 -20.04 -0.12 -2.62 16 10 C -0.02 -0.41 7.86 22.52 0.18 -0.24 16 11 C -0.12 -2.36 8.65 22.41 0.19 -2.16 16 12 C 0.29 7.91 10.27 22.77 0.23 8.14 16 13 C -0.08 -2.08 6.30 -19.70 -0.12 -2.20 16 14 C -0.03 -0.72 9.58 22.50 0.22 -0.50 16 15 C 0.08 2.35 7.74 71.19 0.55 2.90 16 16 O -0.51 -20.01 15.05 -128.57 -1.94 -21.94 16 17 O -0.62 -24.11 18.54 -128.57 -2.38 -26.49 16 18 N -0.69 -18.02 3.80 -445.71 -1.69 -19.71 16 19 C 0.60 25.78 7.77 86.69 0.67 26.46 16 20 O -0.56 -30.26 15.38 13.47 0.21 -30.05 16 21 C -0.07 -3.23 6.69 41.98 0.28 -2.95 16 22 N -0.46 -15.47 8.69 -77.90 -0.68 -16.15 16 23 S 0.49 18.26 22.78 -56.49 -1.29 16.97 16 24 N -0.65 -35.82 12.18 -177.23 -2.16 -37.97 16 25 C 0.35 21.47 8.19 85.12 0.70 22.16 16 26 O -0.74 -54.97 17.64 -73.77 -1.30 -56.27 16 27 H 0.09 1.21 8.14 -2.39 -0.02 1.19 16 28 H 0.02 0.61 8.14 -2.39 -0.02 0.59 16 29 H 0.08 1.12 8.14 -2.39 -0.02 1.10 16 30 H 0.06 1.64 7.58 -2.39 -0.02 1.62 16 31 H 0.11 0.34 8.14 -2.39 -0.02 0.32 16 32 H 0.13 0.51 8.14 -2.39 -0.02 0.49 16 33 H 0.07 1.36 7.58 -2.39 -0.02 1.34 16 34 H 0.04 0.60 8.14 -2.39 -0.02 0.58 16 35 H 0.09 0.54 8.14 -2.38 -0.02 0.52 16 36 H 0.08 0.42 8.14 -2.39 -0.02 0.40 16 37 H 0.41 4.36 4.53 -92.71 -0.42 3.94 16 38 H 0.20 2.08 5.98 -2.91 -0.02 2.06 16 39 H 0.20 3.21 8.06 -2.91 -0.02 3.18 16 40 H 0.19 3.74 7.64 -2.91 -0.02 3.72 16 41 H 0.08 2.06 8.14 -2.39 -0.02 2.04 16 42 H 0.10 2.21 8.14 -2.39 -0.02 2.19 16 43 H 0.35 11.83 9.30 -74.06 -0.69 11.14 16 44 H 0.41 7.54 6.00 -92.71 -0.56 6.98 16 Total: -1.00 -104.30 387.09 -9.73 -114.03 By element: Atomic # 1 Polarization: 45.37 SS G_CDS: -1.96 Total: 43.41 kcal Atomic # 6 Polarization: 58.28 SS G_CDS: 5.19 Total: 63.47 kcal Atomic # 7 Polarization: -80.39 SS G_CDS: -6.20 Total: -86.59 kcal Atomic # 8 Polarization: -145.82 SS G_CDS: -5.47 Total: -151.30 kcal Atomic # 16 Polarization: 18.26 SS G_CDS: -1.29 Total: 16.97 kcal Total: -104.30 -9.73 -114.03 kcal The number of atoms in the molecule is 44 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. REAL300031261263.mol2 45 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 130.492 kcal (2) G-P(sol) polarization free energy of solvation -104.302 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 26.190 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.729 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -114.031 kcal (6) G-S(sol) free energy of system = (1) + (5) 16.461 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.07 seconds