Wall clock time and date at job start Mon Jan 13 2020 21:55:41 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 N 1.46499 * 1 3 3 N 1.28459 * 125.04652 * 2 1 4 4 C 1.32091 * 110.47447 * 180.02562 * 3 2 1 5 5 C 1.47414 * 126.28789 * 180.02562 * 4 3 2 6 6 O 1.22309 * 120.00313 * 359.97041 * 5 4 3 7 7 O 1.22309 * 120.00251 * 179.97438 * 5 4 3 8 8 C 1.41037 * 107.42257 * 359.78183 * 4 3 2 9 9 C 1.36791 * 125.05601 * 180.02562 * 2 1 3 10 10 C 1.47173 * 126.62868 * 359.96445 * 9 2 1 11 11 O 1.21636 * 120.00361 * 173.22116 * 10 9 2 12 12 N 1.34775 * 120.00092 * 353.21991 * 10 9 2 13 13 C 1.39574 * 120.00177 * 185.88328 * 12 10 9 14 14 C 1.37874 * 119.65145 * 142.63809 * 13 12 10 15 15 C 1.40273 * 119.56363 * 180.23200 * 14 13 12 16 16 C 1.40776 * 120.96910 * 179.72200 * 15 14 13 17 17 C 1.35727 * 119.99357 * 180.02562 * 16 15 14 18 18 C 1.40464 * 120.84724 * 359.97438 * 17 16 15 19 Xx 1.57002 * 119.72282 * 180.02562 * 18 17 16 20 19 O 1.41995 * 119.99600 * 0.02562 * 19 18 17 21 20 O 1.41996 * 120.00082 * 180.02562 * 19 18 17 22 21 C 1.38454 * 120.55755 * 359.58121 * 18 17 16 23 22 C 1.40163 * 119.49982 * 0.64294 * 22 18 17 24 23 C 1.40773 * 120.98395 * 179.28207 * 23 22 18 25 24 C 1.35854 * 119.90378 * 180.02562 * 24 23 22 26 25 H 1.08999 * 109.47070 * 256.72780 * 1 2 3 27 26 H 1.08998 * 109.47693 * 16.73120 * 1 2 3 28 27 H 1.09005 * 109.46785 * 136.73390 * 1 2 3 29 28 H 1.08005 * 127.26935 * 180.26076 * 8 4 3 30 29 H 0.96998 * 120.00305 * 5.88436 * 12 10 9 31 30 H 1.07993 * 120.21987 * 359.95936 * 14 13 12 32 31 H 1.07998 * 119.99970 * 0.02562 * 16 15 14 33 32 H 1.08007 * 119.57431 * 179.97438 * 17 16 15 34 33 H 0.96700 * 113.99986 * 180.02562 * 20 19 18 35 34 H 0.96702 * 114.00241 * 180.02562 * 21 19 18 36 35 H 1.08001 * 120.24452 * 179.97438 * 22 18 17 37 36 H 1.08001 * 120.04319 * 0.05253 * 24 23 22 38 37 H 1.08009 * 119.55184 * 180.02562 * 25 24 23 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 7 1.4650 0.0000 0.0000 3 7 2.2027 1.0517 0.0000 4 6 3.4811 0.7193 -0.0006 5 6 4.6244 1.6498 -0.0002 6 8 4.4302 2.8574 0.0001 7 8 5.7674 1.2144 -0.0003 8 6 3.5512 -0.6893 0.0042 9 6 2.2507 -1.1198 -0.0005 10 6 1.7882 -2.5169 -0.0004 11 8 2.5900 -3.4231 -0.1252 12 7 0.4762 -2.7925 0.1380 13 6 0.0503 -4.1159 0.2615 14 6 -0.9940 -4.4201 1.1088 15 6 -1.4174 -5.7514 1.2352 16 6 -2.4767 -6.0961 2.0960 17 6 -2.8699 -7.3907 2.2034 18 6 -2.2327 -8.4007 1.4638 19 8 -3.7808 -10.2104 2.4829 20 8 -2.0692 -10.9153 0.8635 21 6 -1.1939 -8.0930 0.6018 22 6 -0.7692 -6.7628 0.4797 23 6 0.2937 -6.4171 -0.3760 24 6 0.6877 -5.1208 -0.4770 25 1 -0.3633 -0.2359 1.0002 26 1 -0.3634 0.9841 -0.2958 27 1 -0.3633 -0.7484 -0.7044 28 1 4.4422 -1.2998 0.0090 29 1 -0.1721 -2.0711 0.1518 30 1 -1.4800 -3.6392 1.6748 31 1 -2.9764 -5.3304 2.6707 32 1 -3.6831 -7.6476 2.8662 33 1 -4.0023 -11.1514 2.5050 34 1 -2.4318 -11.7984 1.0181 35 1 -0.7073 -8.8736 0.0358 36 1 0.7949 -7.1811 -0.9516 37 1 1.5036 -4.8618 -1.1357 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300009850707.mol2 38 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 21:55:41 Heat of formation + Delta-G solvation = 46.578415 kcal Electronic energy + Delta-G solvation = -27663.711014 eV Core-core repulsion = 23221.253615 eV Total energy + Delta-G solvation = -4442.457399 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 327.108 amu Computer time = 1.21 seconds Orbital eigenvalues (eV) -43.69447 -42.15257 -40.91313 -39.38836 -38.05496 -36.01995 -35.01553 -34.39920 -33.85470 -33.14707 -32.57758 -32.34205 -31.23392 -29.78567 -28.53431 -25.40942 -24.91007 -23.95453 -23.47575 -23.12265 -21.98340 -20.56699 -19.33216 -18.74379 -18.13385 -17.66897 -17.52271 -17.04777 -16.74867 -16.50345 -16.09292 -15.87267 -15.76503 -15.69759 -15.49629 -15.21104 -15.15104 -15.13022 -14.80002 -14.61125 -14.50888 -13.99896 -13.69666 -13.56698 -13.33308 -13.10952 -12.39994 -12.16227 -11.74273 -11.39338 -11.35498 -11.24158 -11.19890 -10.51445 -10.41011 -10.39057 -10.20879 -10.09661 -10.06154 -9.84228 -9.16155 -6.59191 -2.86276 -1.14213 -0.67466 -0.02379 0.54553 0.98889 1.26991 1.38818 1.57627 1.88881 2.60380 2.85982 3.09022 3.10237 3.26979 3.39130 3.40678 3.43021 3.62340 3.82135 3.95597 4.02012 4.09975 4.19340 4.22250 4.30075 4.44885 4.46576 4.52418 4.57851 4.60331 4.73917 4.81892 4.91536 5.04667 5.14405 5.16757 5.22870 5.56113 5.62207 5.98516 6.40270 6.58512 6.63452 6.80250 7.73887 8.20015 Molecular weight = 327.11amu Principal moments of inertia in cm(-1) A = 0.032266 B = 0.002298 C = 0.002195 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 867.584589 B =12179.543578 C =12751.331790 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.047 3.953 2 N -0.262 5.262 3 N -0.235 5.235 4 C -0.067 4.067 5 C 0.545 3.455 6 O -0.713 6.713 7 O -0.713 6.713 8 C -0.128 4.128 9 C -0.055 4.055 10 C 0.616 3.384 11 O -0.524 6.524 12 N -0.656 5.656 13 C 0.162 3.838 14 C -0.104 4.104 15 C -0.035 4.035 16 C -0.007 4.007 17 C -0.121 4.121 18 C 0.322 3.678 19 O -0.734 6.734 20 O -0.755 6.755 21 C -0.078 4.078 22 C -0.031 4.031 23 C -0.073 4.073 24 C -0.109 4.109 25 H 0.134 0.866 26 H 0.123 0.877 27 H 0.127 0.873 28 H 0.155 0.845 29 H 0.428 0.572 30 H 0.194 0.806 31 H 0.228 0.772 32 H 0.182 0.818 33 H 0.334 0.666 34 H 0.332 0.668 35 H 0.177 0.823 36 H 0.160 0.840 37 H 0.136 0.864 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -25.487 -15.897 2.404 30.135 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 -0.090 4.090 2 N -0.057 5.057 3 N -0.076 5.076 4 C -0.223 4.223 5 C 0.381 3.619 6 O -0.629 6.629 7 O -0.629 6.629 8 C -0.157 4.157 9 C -0.181 4.181 10 C 0.403 3.597 11 O -0.397 6.397 12 N -0.308 5.308 13 C 0.068 3.932 14 C -0.124 4.124 15 C -0.036 4.036 16 C -0.024 4.024 17 C -0.138 4.138 18 C 0.316 3.684 19 O -0.566 6.566 20 O -0.586 6.586 21 C -0.095 4.095 22 C -0.031 4.031 23 C -0.091 4.091 24 C -0.128 4.128 25 H 0.152 0.848 26 H 0.141 0.859 27 H 0.145 0.855 28 H 0.173 0.827 29 H 0.274 0.726 30 H 0.211 0.789 31 H 0.245 0.755 32 H 0.199 0.801 33 H 0.168 0.832 34 H 0.166 0.834 35 H 0.194 0.806 36 H 0.177 0.823 37 H 0.154 0.846 Dipole moment (debyes) X Y Z Total from point charges -24.921 -13.829 2.170 28.583 hybrid contribution 0.224 -2.905 -0.099 2.915 sum -24.696 -16.734 2.071 29.904 Atomic orbital electron populations 1.23098 0.69746 1.08781 1.07375 1.46589 1.09285 1.01091 1.48701 1.73704 1.03618 1.13358 1.16899 1.24166 0.93123 0.95880 1.09138 1.16238 0.84757 0.85122 0.75749 1.90687 1.89649 1.20093 1.62480 1.90703 1.25856 1.82909 1.63423 1.22029 0.97282 0.93386 1.03038 1.20979 0.91220 0.88886 1.17026 1.16607 0.82692 0.84895 0.75549 1.90855 1.55005 1.45577 1.48299 1.43617 1.06945 1.08146 1.72129 1.17971 0.95935 0.83646 0.95671 1.21253 0.97973 0.95773 0.97395 1.18290 0.95864 0.93306 0.96108 1.21572 0.93707 0.90989 0.96147 1.21416 1.03902 0.86644 1.01877 1.28670 0.96894 0.38645 1.04172 1.93438 1.65014 1.24518 1.73622 1.93443 1.63444 1.27928 1.73790 1.21843 0.93975 0.96510 0.97214 1.17672 0.98349 0.86723 1.00372 1.21042 0.94247 0.96850 0.96950 1.21197 1.00121 0.92558 0.98945 0.84813 0.85860 0.85543 0.82685 0.72568 0.78913 0.75541 0.80058 0.83158 0.83395 0.80629 0.82271 0.84602 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 0.05 0.46 9.60 127.77 1.23 1.69 16 2 N -0.26 -7.53 3.75 -357.04 -1.34 -8.87 16 3 N -0.23 -10.37 11.96 -48.55 -0.58 -10.95 16 4 C -0.07 -3.65 7.10 42.21 0.30 -3.35 16 5 C 0.54 37.66 8.06 70.24 0.57 38.22 16 6 O -0.71 -53.14 17.99 17.75 0.32 -52.82 16 7 O -0.71 -52.57 17.81 17.75 0.32 -52.25 16 8 C -0.13 -5.69 10.56 22.66 0.24 -5.45 16 9 C -0.06 -1.73 6.90 40.43 0.28 -1.45 16 10 C 0.62 14.19 7.62 86.59 0.66 14.85 16 11 O -0.52 -15.31 14.40 -4.14 -0.06 -15.37 16 12 N -0.66 -6.94 5.19 -306.74 -1.59 -8.54 16 13 C 0.16 1.41 6.24 38.26 0.24 1.64 16 14 C -0.10 -0.13 9.70 22.68 0.22 0.09 16 15 C -0.03 -0.10 5.74 -21.26 -0.12 -0.23 16 16 C -0.01 0.01 9.73 22.31 0.22 0.23 16 17 C -0.12 -0.82 9.65 22.23 0.21 -0.61 16 18 C 0.32 5.11 9.78 22.86 0.22 5.34 16 19 O -0.73 -23.76 17.20 -127.47 -2.19 -25.95 16 20 O -0.75 -25.83 17.19 -127.47 -2.19 -28.02 16 21 C -0.08 -0.92 9.49 22.79 0.22 -0.71 16 22 C -0.03 -0.24 5.74 -21.28 -0.12 -0.36 16 23 C -0.07 -0.66 9.74 22.34 0.22 -0.44 16 24 C -0.11 -1.33 8.58 22.16 0.19 -1.14 16 25 H 0.13 0.22 7.92 -2.39 -0.02 0.20 16 26 H 0.12 1.15 8.14 -2.39 -0.02 1.13 16 27 H 0.13 0.23 6.41 -2.38 -0.02 0.22 16 28 H 0.16 7.00 8.06 -2.91 -0.02 6.98 16 29 H 0.43 1.30 4.48 -92.71 -0.41 0.89 16 30 H 0.19 -1.46 8.06 -2.91 -0.02 -1.48 16 31 H 0.23 -2.51 8.06 -2.91 -0.02 -2.54 16 32 H 0.18 1.21 7.73 -2.91 -0.02 1.19 16 33 H 0.33 9.49 8.90 -74.06 -0.66 8.83 16 34 H 0.33 9.95 8.90 -74.06 -0.66 9.29 16 35 H 0.18 2.30 7.73 -2.91 -0.02 2.28 16 36 H 0.16 0.99 8.06 -2.91 -0.02 0.96 16 37 H 0.14 2.29 6.31 -2.91 -0.02 2.27 16 Total: -1.00 -119.74 338.48 -4.50 -124.24 By element: Atomic # 1 Polarization: 32.15 SS G_CDS: -1.94 Total: 30.20 kcal Atomic # 6 Polarization: 43.56 SS G_CDS: 4.76 Total: 48.33 kcal Atomic # 7 Polarization: -24.84 SS G_CDS: -3.51 Total: -28.35 kcal Atomic # 8 Polarization: -170.61 SS G_CDS: -3.81 Total: -174.42 kcal Total: -119.74 -4.50 -124.24 kcal The number of atoms in the molecule is 37 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. REAL300009850707.mol2 38 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 170.818 kcal (2) G-P(sol) polarization free energy of solvation -119.739 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 51.079 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.501 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -124.240 kcal (6) G-S(sol) free energy of system = (1) + (5) 46.578 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.22 seconds