Wall clock time and date at job start Wed Jan 15 2020 11:06:03 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 * 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 1.53008 * 1 3 3 C 1.52997 * 109.47010 * 2 1 4 4 N 1.46507 * 109.46743 * 175.00102 * 3 2 1 5 5 C 1.34773 * 119.99847 * 180.27668 * 4 3 2 6 6 O 1.21522 * 119.99833 * 359.72259 * 5 4 3 7 7 C 1.48094 * 119.99933 * 179.72625 * 5 4 3 8 8 C 1.39541 * 119.96511 * 359.71788 * 7 5 4 9 9 C 1.37946 * 119.91012 * 179.78485 * 8 7 5 10 10 C 1.39093 * 119.90782 * 0.47523 * 9 8 7 11 11 C 1.39437 * 120.34488 * 359.78231 * 10 9 8 12 12 C 1.37900 * 119.80116 * 359.97438 * 11 10 9 13 13 C 1.50550 * 107.92458 * 179.97438 * 11 10 9 14 14 O 1.42650 * 109.35119 * 359.97438 * 13 11 10 15 Xx 1.42088 * 108.78523 * 0.02562 * 14 13 11 16 15 O 1.42000 * 126.47403 * 179.97438 * 15 14 13 17 16 N 1.46505 * 109.47011 * 120.00004 * 2 1 3 18 17 C 1.46496 * 120.00081 * 300.00087 * 17 2 1 19 18 C 1.34773 * 119.99696 * 119.99969 * 17 2 1 20 19 O 1.21594 * 120.00545 * 5.41229 * 19 17 2 21 20 C 1.47512 * 119.99946 * 185.41809 * 19 17 2 22 21 N 1.31175 * 122.58075 * 5.63278 * 21 19 17 23 22 S 1.56188 * 108.93938 * 179.89024 * 22 21 19 24 23 N 1.69350 * 97.39868 * 0.32670 * 23 22 21 25 24 C 1.30924 * 106.29355 * 359.81219 * 24 23 22 26 25 O 1.35797 * 123.73484 * 179.97438 * 25 24 23 27 26 H 1.08990 * 109.47217 * 180.02562 * 1 2 3 28 27 H 1.09007 * 109.46726 * 300.00152 * 1 2 3 29 28 H 1.08999 * 109.47032 * 59.99459 * 1 2 3 30 29 H 1.08997 * 109.46805 * 239.99648 * 2 1 3 31 30 H 1.09000 * 109.47239 * 55.00676 * 3 2 1 32 31 H 1.08995 * 109.47488 * 295.00083 * 3 2 1 33 32 H 0.96995 * 120.00149 * 359.97438 * 4 3 2 34 33 H 1.07992 * 120.04697 * 0.02562 * 8 7 5 35 34 H 1.08007 * 120.05033 * 180.23585 * 9 8 7 36 35 H 1.08000 * 120.01650 * 179.97438 * 12 11 10 37 36 H 1.08997 * 109.50346 * 119.98637 * 13 11 10 38 37 H 1.09002 * 109.50033 * 240.01365 * 13 11 10 39 38 H 0.96707 * 113.99862 * 0.02562 * 16 15 14 40 39 H 1.08994 * 109.47467 * 95.31597 * 18 17 2 41 40 H 1.09000 * 109.47238 * 215.31853 * 18 17 2 42 41 H 1.08997 * 109.46941 * 335.31368 * 18 17 2 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 2.0400 1.4425 0.0000 4 7 3.5002 1.4442 0.1204 5 6 4.1727 2.6118 0.1474 6 8 3.5684 3.6630 0.0669 7 6 5.6481 2.6137 0.2752 8 6 6.3407 1.4063 0.3734 9 6 7.7154 1.4092 0.4879 10 6 8.4065 2.6160 0.5151 11 6 7.7174 3.8246 0.4226 12 6 6.3436 3.8229 0.3031 13 6 8.7275 4.9395 0.4806 14 8 10.0357 4.3858 0.6100 15 8 11.0051 2.0463 0.7570 16 7 2.0184 -0.6906 1.1962 17 6 1.6645 -0.1902 2.5268 18 6 2.7932 -1.7864 1.0725 19 8 3.1683 -2.1449 -0.0272 20 6 3.1861 -2.5511 2.2712 21 7 2.7245 -2.2753 3.4677 22 16 3.3432 -3.2778 4.4932 23 7 4.2900 -4.1549 3.3968 24 6 4.0815 -3.6189 2.2206 25 8 4.6721 -4.0544 1.0780 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3633 0.5139 0.8900 28 1 -0.3633 0.5139 -0.8899 29 1 1.8933 -0.5139 -0.8899 30 1 1.6055 1.9815 0.8419 31 1 1.7517 1.9298 -0.9313 32 1 3.9824 0.6051 0.1850 33 1 5.8017 0.4707 0.3559 34 1 8.2541 0.4758 0.5603 35 1 5.8063 4.7570 0.2316 36 1 8.6706 5.5299 -0.4338 37 1 8.5163 5.5776 1.3387 38 1 11.8759 2.4620 0.8221 39 1 0.7912 -0.7274 2.8966 40 1 2.5015 -0.3449 3.2077 41 1 1.4375 0.8742 2.4660 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300030936146.mol2 42 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 11:06:03 Heat of formation + Delta-G solvation = 32.654592 kcal Electronic energy + Delta-G solvation = -32464.135563 eV Core-core repulsion = 27706.414001 eV Total energy + Delta-G solvation = -4757.721562 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 364.107 amu Computer time = 3.16 seconds Orbital eigenvalues (eV) -41.98929 -41.51859 -40.23134 -39.52132 -37.64484 -36.80132 -35.60312 -34.66308 -33.13507 -32.92462 -32.32502 -31.81557 -31.77786 -28.02315 -27.76597 -27.10910 -26.90656 -24.63140 -23.51738 -23.30138 -21.41422 -21.12061 -20.21168 -19.68316 -19.19165 -17.97565 -17.81620 -17.30001 -17.00700 -16.73864 -16.47069 -16.42297 -16.24323 -15.99051 -15.47545 -15.44173 -15.32422 -14.97871 -14.91697 -14.79191 -14.45495 -14.20488 -14.03076 -13.94417 -13.78818 -13.64838 -13.19256 -12.98450 -12.97367 -12.79557 -12.49790 -12.14053 -11.87670 -11.66059 -11.32967 -11.07226 -11.00627 -10.92844 -10.86065 -10.52845 -10.24545 -10.14381 -9.84556 -9.72909 -9.45497 -8.54532 -6.71749 -3.05030 -1.16741 -0.61385 -0.39157 0.80873 1.15592 1.33221 1.55942 1.72583 2.00010 2.10340 2.49671 2.58838 2.64354 3.04748 3.09353 3.31900 3.52755 3.68062 3.82699 3.99635 4.08749 4.10941 4.12134 4.12375 4.24446 4.27614 4.28702 4.30332 4.49216 4.62586 4.66266 4.72456 4.76413 4.78961 4.83705 4.88630 5.03484 5.11137 5.17316 5.33589 5.67190 6.12350 6.16897 6.41461 6.83182 7.12404 7.14967 7.18778 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.009006 B = 0.003324 C = 0.002680 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3108.426173 B = 8420.417950 C =10443.420774 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.149 4.149 2 C 0.119 3.881 3 C 0.116 3.884 4 N -0.718 5.718 5 C 0.572 3.428 6 O -0.538 6.538 7 C -0.118 4.118 8 C -0.018 4.018 9 C -0.131 4.131 10 C 0.302 3.698 11 C -0.108 4.108 12 C 0.033 3.967 13 C 0.086 3.914 14 O -0.404 6.404 15 O -0.988 6.988 16 N -0.593 5.593 17 C 0.090 3.910 18 C 0.600 3.400 19 O -0.550 6.550 20 C -0.081 4.081 21 N -0.453 5.453 22 S 0.485 5.515 23 N -0.647 5.647 24 C 0.355 3.645 25 O -0.731 6.731 26 H 0.048 0.952 27 H 0.081 0.919 28 H 0.097 0.903 29 H 0.087 0.913 30 H 0.095 0.905 31 H 0.104 0.896 32 H 0.401 0.599 33 H 0.165 0.835 34 H 0.163 0.837 35 H 0.230 0.770 36 H 0.244 0.756 37 H 0.244 0.756 38 H 0.282 0.718 39 H 0.060 0.940 40 H 0.072 0.928 41 H 0.098 0.902 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.206 25.697 -0.430 29.862 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 -0.207 4.207 2 C 0.017 3.983 3 C -0.008 4.008 4 N -0.368 5.368 5 C 0.358 3.642 6 O -0.417 6.417 7 C -0.122 4.122 8 C -0.037 4.037 9 C -0.149 4.149 10 C 0.289 3.711 11 C -0.110 4.110 12 C 0.016 3.984 13 C 0.004 3.996 14 O -0.345 6.345 15 O -0.804 6.804 16 N -0.328 5.328 17 C -0.053 4.053 18 C 0.384 3.616 19 O -0.426 6.426 20 C -0.270 4.270 21 N -0.301 5.301 22 S 0.525 5.475 23 N -0.520 5.520 24 C 0.139 3.861 25 O -0.643 6.643 26 H 0.067 0.933 27 H 0.100 0.900 28 H 0.116 0.884 29 H 0.106 0.894 30 H 0.113 0.887 31 H 0.122 0.878 32 H 0.237 0.763 33 H 0.182 0.818 34 H 0.180 0.820 35 H 0.246 0.754 36 H 0.257 0.743 37 H 0.257 0.743 38 H 0.110 0.890 39 H 0.078 0.922 40 H 0.090 0.910 41 H 0.116 0.884 Dipole moment (debyes) X Y Z Total from point charges -15.774 25.299 0.380 29.816 hybrid contribution 2.505 -1.518 -1.313 3.210 sum -13.269 23.781 -0.933 27.249 Atomic orbital electron populations 1.22020 0.91055 1.02799 1.04853 1.21569 0.96874 0.91778 0.88123 1.21954 0.78224 0.95685 1.04892 1.46056 1.09262 1.08565 1.72908 1.17716 0.85771 0.83856 0.76904 1.90812 1.69282 1.30984 1.50623 1.20397 0.94744 0.93671 1.03341 1.21511 0.87845 1.00361 0.93951 1.21684 0.92464 0.99705 1.01002 1.29832 0.40783 0.95711 1.04803 1.22534 0.92833 0.93382 1.02215 1.21261 0.86309 1.00655 0.90221 1.23074 0.82809 0.93209 1.00534 1.95378 1.28383 1.82422 1.28348 1.93474 1.25778 1.61744 1.99377 1.47793 1.49564 1.26418 1.09003 1.22033 1.01822 0.99751 0.81669 1.17030 0.78427 0.80371 0.85754 1.90793 1.55675 1.69136 1.27014 1.22592 1.07259 1.04420 0.92723 1.72610 1.25150 1.26404 1.05985 1.81210 1.30307 1.15335 1.20604 1.77129 1.34675 1.34160 1.06053 1.21222 0.87726 0.87334 0.89813 1.93860 1.65302 1.76403 1.28785 0.93314 0.89982 0.88446 0.89446 0.88689 0.87818 0.76336 0.81781 0.81999 0.75413 0.74343 0.74288 0.88965 0.92172 0.91009 0.88373 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 39. 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 -2.05 9.19 71.98 0.66 -1.39 16 2 C 0.12 2.34 2.79 44.99 0.13 2.47 16 3 C 0.12 1.64 4.94 86.38 0.43 2.06 16 4 N -0.72 -12.23 5.34 -465.73 -2.49 -14.72 16 5 C 0.57 8.56 7.78 86.86 0.68 9.23 16 6 O -0.54 -9.25 16.33 -3.79 -0.06 -9.31 16 7 C -0.12 -1.44 5.88 -20.04 -0.12 -1.55 16 8 C -0.02 -0.31 9.53 22.51 0.21 -0.09 16 9 C -0.13 -2.95 10.08 22.41 0.23 -2.72 16 10 C 0.30 7.14 10.27 22.76 0.23 7.37 16 11 C -0.11 -1.03 6.30 -19.70 -0.12 -1.15 16 12 C 0.03 0.18 9.58 22.50 0.22 0.39 16 13 C 0.09 0.52 7.74 71.19 0.55 1.07 16 14 O -0.40 -11.39 15.05 -128.57 -1.94 -13.33 16 15 O -0.99 -57.54 18.54 -128.57 -2.38 -59.92 16 16 N -0.59 -16.07 2.24 -826.39 -1.85 -17.92 16 17 C 0.09 1.92 8.22 127.77 1.05 2.97 16 18 C 0.60 24.97 7.35 86.69 0.64 25.61 16 19 O -0.55 -27.38 15.08 13.32 0.20 -27.18 16 20 C -0.08 -3.87 6.45 41.98 0.27 -3.60 16 21 N -0.45 -17.46 7.63 -77.90 -0.59 -18.06 16 22 S 0.49 18.94 24.20 -56.49 -1.37 17.57 16 23 N -0.65 -35.73 12.18 -177.22 -2.16 -37.89 16 24 C 0.36 21.37 8.18 85.12 0.70 22.06 16 25 O -0.73 -52.97 17.66 -73.95 -1.31 -54.28 16 26 H 0.05 0.89 8.14 -2.39 -0.02 0.87 16 27 H 0.08 0.84 7.67 -2.38 -0.02 0.82 16 28 H 0.10 0.86 8.14 -2.39 -0.02 0.84 16 29 H 0.09 2.19 6.91 -2.39 -0.02 2.17 16 30 H 0.10 1.08 6.86 -2.39 -0.02 1.07 16 31 H 0.10 1.17 8.14 -2.39 -0.02 1.15 16 32 H 0.40 8.48 5.89 -92.71 -0.55 7.93 16 33 H 0.16 3.08 6.39 -2.91 -0.02 3.07 16 34 H 0.16 4.37 8.06 -2.91 -0.02 4.35 16 35 H 0.23 -0.59 7.64 -2.91 -0.02 -0.61 16 36 H 0.24 -1.06 8.14 -2.39 -0.02 -1.08 16 37 H 0.24 -1.04 8.14 -2.39 -0.02 -1.06 16 38 H 0.28 15.80 9.30 -74.05 -0.69 15.11 16 39 H 0.06 1.28 8.08 -2.39 -0.02 1.27 16 40 H 0.07 1.85 5.83 -2.39 -0.01 1.83 16 41 H 0.10 1.32 6.54 -2.39 -0.02 1.31 16 Total: -1.00 -123.57 368.41 -9.70 -133.27 By element: Atomic # 1 Polarization: 40.52 SS G_CDS: -1.50 Total: 39.02 kcal Atomic # 6 Polarization: 56.99 SS G_CDS: 5.74 Total: 62.73 kcal Atomic # 7 Polarization: -81.49 SS G_CDS: -7.09 Total: -88.58 kcal Atomic # 8 Polarization: -158.53 SS G_CDS: -5.49 Total: -164.01 kcal Atomic # 16 Polarization: 18.94 SS G_CDS: -1.37 Total: 17.57 kcal Total: -123.57 -9.70 -133.27 kcal The number of atoms in the molecule is 41 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. REAL300030936146.mol2 42 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 165.926 kcal (2) G-P(sol) polarization free energy of solvation -123.573 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 42.353 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.699 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -133.271 kcal (6) G-S(sol) free energy of system = (1) + (5) 32.655 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.16 seconds