Wall clock time and date at job start Mon Jan 13 2020 20:46:33 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 O 2 2 C 1.21288 * 1 3 3 C 1.50696 * 120.00213 * 2 1 4 4 C 1.52995 * 109.47088 * 0.02562 * 3 2 1 5 5 C 1.50706 * 109.47049 * 180.02562 * 4 3 2 6 6 C 1.38067 * 120.14080 * 264.99969 * 5 4 3 7 7 C 1.38398 * 120.05509 * 179.97438 * 6 5 4 8 8 C 1.38362 * 120.38138 * 359.97438 * 7 6 5 9 9 C 1.37979 * 120.07262 * 359.97438 * 8 7 6 10 10 C 1.39083 * 120.14532 * 84.72111 * 5 4 3 11 Xx 1.57030 * 132.97487 * 0.59711 * 10 5 4 12 11 O 1.41999 * 126.47454 * 359.39887 * 11 10 5 13 12 O 1.42104 * 107.04562 * 179.59430 * 11 10 5 14 13 C 1.42659 * 108.78333 * 359.80999 * 13 11 10 15 14 N 1.34777 * 119.99489 * 180.02562 * 2 1 3 16 15 C 1.47085 * 120.87977 * 179.71939 * 15 2 1 17 16 C 1.53693 * 108.27605 * 128.75058 * 16 15 2 18 17 N 1.46899 * 109.25748 * 54.08495 * 17 16 15 19 18 C 1.46895 * 111.00431 * 172.60353 * 18 17 16 20 19 C 1.50700 * 109.47299 * 314.30322 * 19 18 17 21 20 N 1.32102 * 126.53837 * 269.68722 * 20 19 18 22 21 N 1.28943 * 107.64595 * 179.86757 * 21 20 19 23 22 N 1.28785 * 108.88828 * 0.39720 * 22 21 20 24 23 N 1.28936 * 108.89302 * 359.75162 * 23 22 21 25 24 C 1.46897 * 111.26954 * 296.75746 * 18 17 16 26 25 C 1.47083 * 120.88334 * 359.97438 * 15 2 1 27 26 H 1.09007 * 109.46592 * 240.00167 * 3 2 1 28 27 H 1.08997 * 109.47155 * 120.00427 * 3 2 1 29 28 H 1.08998 * 109.47472 * 60.00268 * 4 3 2 30 29 H 1.09005 * 109.47189 * 299.99877 * 4 3 2 31 30 H 1.08003 * 119.97369 * 359.97438 * 6 5 4 32 31 H 1.08004 * 119.80705 * 180.02562 * 7 6 5 33 32 H 1.07995 * 119.96172 * 180.02562 * 8 7 6 34 33 H 0.96700 * 114.00017 * 180.20426 * 12 11 10 35 34 H 1.09003 * 109.50694 * 240.01627 * 14 13 11 36 35 H 1.08999 * 109.47164 * 119.96929 * 14 13 11 37 36 H 1.08992 * 109.62895 * 248.52316 * 16 15 2 38 37 H 1.08996 * 109.62638 * 9.10127 * 16 15 2 39 38 H 1.08995 * 109.65316 * 294.08149 * 17 16 15 40 39 H 1.09000 * 109.44281 * 173.96063 * 17 16 15 41 40 H 1.08998 * 109.47027 * 74.29870 * 19 18 17 42 41 H 1.08995 * 109.47629 * 194.30274 * 19 18 17 43 42 H 1.08998 * 109.49173 * 303.13942 * 25 18 17 44 43 H 1.09002 * 109.51804 * 183.07730 * 25 18 17 45 44 H 1.08990 * 109.62656 * 350.90185 * 26 15 2 46 45 H 1.09007 * 109.62641 * 111.28719 * 26 15 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2129 0.0000 0.0000 3 6 1.9664 1.3050 0.0000 4 6 0.9722 2.4680 0.0006 5 6 1.7258 3.7731 0.0000 6 6 1.9832 4.4256 1.1892 7 6 2.6759 5.6237 1.1866 8 6 3.1151 6.1755 -0.0038 9 6 2.8646 5.5318 -1.1982 10 6 2.1700 4.3225 -1.1980 11 8 1.4168 2.6853 -3.1691 12 8 2.6999 4.8506 -3.4857 13 6 3.2029 5.8711 -2.6251 14 7 1.8867 -1.1673 -0.0005 15 6 3.3573 -1.1900 -0.0067 16 6 3.8300 -2.1085 1.1313 17 7 3.1885 -3.4226 0.9914 18 6 3.7435 -4.3845 1.9528 19 6 5.2472 -4.2842 1.9527 20 7 6.0812 -4.9713 1.1928 21 7 7.2789 -4.5972 1.4896 22 7 7.2194 -3.7047 2.4162 23 7 5.9829 -3.4965 2.7165 24 6 1.7297 -3.3210 1.1308 25 6 1.1709 -2.4522 -0.0005 26 1 2.5931 1.3627 -0.8901 27 1 2.5931 1.3627 0.8899 28 1 0.3459 2.4101 0.8908 29 1 0.3452 2.4105 -0.8892 30 1 1.6438 4.0006 2.1223 31 1 2.8754 6.1305 2.1193 32 1 3.6554 7.1106 0.0021 33 1 1.4517 2.5790 -4.1296 34 1 2.7500 6.8266 -2.8899 35 1 4.2852 5.9387 -2.7355 36 1 3.7136 -1.5734 -0.9628 37 1 3.7397 -0.1817 0.1520 38 1 3.5580 -1.6715 2.0920 39 1 4.9124 -2.2247 1.0779 40 1 3.3647 -4.1611 2.9501 41 1 3.4468 -5.3942 1.6692 42 1 1.4869 -2.8672 2.0916 43 1 1.2885 -4.3163 1.0770 44 1 0.1072 -2.2787 0.1622 45 1 1.3179 -2.9532 -0.9574 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) 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 REAL300019953539.mol2 46 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 20:46:33 Heat of formation + Delta-G solvation = 140.351364 kcal Electronic energy + Delta-G solvation = -31799.333515 eV Core-core repulsion = 27280.793253 eV Total energy + Delta-G solvation = -4518.540261 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 344.173 amu Computer time = 3.74 seconds Orbital eigenvalues (eV) -43.39185 -41.53732 -40.99371 -39.22239 -36.55806 -35.99799 -35.12198 -33.07526 -32.91593 -32.80686 -31.98141 -31.89645 -31.10692 -29.18293 -26.76371 -26.54423 -25.50322 -24.67926 -22.98308 -22.84540 -22.39065 -21.79022 -21.41280 -19.96024 -18.54305 -17.45928 -17.28666 -17.13424 -16.78654 -16.63075 -16.52437 -16.03577 -15.97368 -15.83116 -15.63080 -15.44084 -15.16502 -15.12657 -14.99262 -14.57469 -14.48719 -14.15760 -14.00345 -13.84430 -13.59975 -13.37380 -13.24621 -13.04667 -12.53206 -12.50490 -12.34079 -12.29601 -12.25243 -12.15178 -11.50940 -11.21778 -11.03603 -10.86223 -10.67266 -10.64689 -10.57937 -10.04596 -10.04180 -9.94993 -9.90175 -9.29480 -6.89240 -2.91936 -0.58569 -0.35983 1.45813 1.78128 2.03307 2.07573 2.16791 2.71503 2.94312 3.01305 3.18689 3.41143 3.54104 3.59031 3.71511 3.78047 3.82577 3.92615 3.95105 4.07795 4.13156 4.16843 4.19233 4.33612 4.34746 4.38703 4.46030 4.50281 4.52361 4.55687 4.64546 4.65467 4.75828 4.80428 4.81988 4.90350 4.95036 4.96403 4.97634 5.27554 5.29825 5.34683 5.50094 5.65137 5.82556 5.88042 6.09429 6.26088 6.28813 6.30924 6.97794 9.04349 Molecular weight = 344.17amu Principal moments of inertia in cm(-1) A = 0.012304 B = 0.002664 C = 0.002475 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2275.155805 B =10506.764940 C =11308.818827 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.576 6.576 2 C 0.518 3.482 3 C -0.132 4.132 4 C -0.062 4.062 5 C -0.083 4.083 6 C -0.062 4.062 7 C -0.063 4.063 8 C -0.071 4.071 9 C -0.078 4.078 10 C 0.262 3.738 11 O -0.671 6.671 12 O -0.544 6.544 13 C 0.075 3.925 14 N -0.611 5.611 15 C 0.122 3.878 16 C 0.059 3.941 17 N -0.541 5.541 18 C 0.178 3.822 19 C 0.069 3.931 20 N -0.398 5.398 21 N -0.222 5.222 22 N -0.217 5.217 23 N -0.397 5.397 24 C 0.050 3.950 25 C 0.118 3.882 26 H 0.086 0.914 27 H 0.131 0.869 28 H 0.118 0.882 29 H 0.061 0.939 30 H 0.207 0.793 31 H 0.211 0.789 32 H 0.210 0.790 33 H 0.340 0.660 34 H 0.086 0.914 35 H 0.081 0.919 36 H 0.067 0.933 37 H 0.110 0.890 38 H 0.040 0.960 39 H 0.053 0.947 40 H 0.055 0.945 41 H 0.097 0.903 42 H 0.042 0.958 43 H 0.110 0.890 44 H 0.099 0.901 45 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.384 26.021 4.663 29.630 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 O -0.456 6.456 2 C 0.308 3.692 3 C -0.171 4.171 4 C -0.100 4.100 5 C -0.083 4.083 6 C -0.079 4.079 7 C -0.080 4.080 8 C -0.088 4.088 9 C -0.079 4.079 10 C 0.253 3.747 11 O -0.502 6.502 12 O -0.490 6.490 13 C -0.006 4.006 14 N -0.344 5.344 15 C -0.001 4.001 16 C -0.070 4.070 17 N -0.267 5.267 18 C 0.048 3.952 19 C -0.214 4.214 20 N -0.262 5.262 21 N -0.214 5.214 22 N -0.209 5.209 23 N -0.262 5.262 24 C -0.078 4.078 25 C -0.004 4.004 26 H 0.105 0.895 27 H 0.149 0.851 28 H 0.136 0.864 29 H 0.079 0.921 30 H 0.224 0.776 31 H 0.228 0.772 32 H 0.226 0.774 33 H 0.175 0.825 34 H 0.104 0.896 35 H 0.098 0.902 36 H 0.085 0.915 37 H 0.128 0.872 38 H 0.058 0.942 39 H 0.071 0.929 40 H 0.073 0.927 41 H 0.115 0.885 42 H 0.060 0.940 43 H 0.128 0.872 44 H 0.117 0.883 45 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges -12.906 25.822 4.773 29.259 hybrid contribution -0.667 -0.878 -1.392 1.776 sum -13.573 24.944 3.380 28.598 Atomic orbital electron populations 1.90659 1.15117 1.87806 1.52059 1.20912 0.87618 0.85930 0.74698 1.21700 0.99164 0.90415 1.05851 1.20348 0.96521 0.87507 1.05584 1.20887 1.00582 1.00042 0.86825 1.21947 0.97727 0.94843 0.93384 1.22253 0.91823 0.93422 1.00521 1.21705 0.99182 1.01562 0.86351 1.22984 0.96971 0.88987 0.98963 1.30287 1.07058 0.87325 0.50021 1.93437 1.82683 1.49861 1.24268 1.95042 1.79920 1.40098 1.33955 1.20919 0.99783 0.94566 0.85314 1.48270 1.07284 1.06304 1.72531 1.21941 0.78614 1.00917 0.98635 1.22312 0.98601 0.89035 0.97086 1.61944 1.05005 1.08410 1.51368 1.19924 0.83567 0.97389 0.94343 1.25796 0.99267 0.98590 0.97753 1.74603 0.97276 1.27483 1.26821 1.77942 1.16692 1.12936 1.13865 1.77888 1.13581 1.15878 1.13556 1.74582 0.98488 1.26025 1.27081 1.22503 0.86307 1.01661 0.97332 1.21721 0.97223 0.82343 0.99164 0.89541 0.85071 0.86381 0.92052 0.77630 0.77207 0.77352 0.82530 0.89641 0.90151 0.91476 0.87190 0.94165 0.92866 0.92706 0.88514 0.93963 0.87203 0.88301 0.90839 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 42. 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 O -0.58 -19.28 15.44 -3.05 -0.05 -19.33 16 2 C 0.52 14.47 7.71 87.66 0.68 15.14 16 3 C -0.13 -2.74 4.05 29.85 0.12 -2.62 16 4 C -0.06 -1.16 4.62 29.85 0.14 -1.02 16 5 C -0.08 -1.07 5.16 -19.70 -0.10 -1.17 16 6 C -0.06 -0.10 9.69 22.27 0.22 0.12 16 7 C -0.06 0.20 10.04 22.34 0.22 0.43 16 8 C -0.07 -0.05 10.04 22.24 0.22 0.17 16 9 C -0.08 -1.01 6.31 -19.69 -0.12 -1.13 16 10 C 0.26 5.28 9.97 22.77 0.23 5.51 16 11 O -0.67 -26.99 17.75 -128.58 -2.28 -29.27 16 12 O -0.54 -19.46 15.05 -128.58 -1.94 -21.39 16 13 C 0.08 1.53 7.74 71.18 0.55 2.08 16 14 N -0.61 -17.10 3.00 -817.12 -2.45 -19.55 16 15 C 0.12 3.51 6.53 86.50 0.57 4.07 16 16 C 0.06 2.08 5.17 86.54 0.45 2.53 16 17 N -0.54 -18.92 4.77 -898.99 -4.29 -23.21 16 18 C 0.18 7.02 5.90 85.56 0.50 7.53 16 19 C 0.07 3.62 6.12 138.59 0.85 4.47 16 20 N -0.40 -23.54 12.43 -51.29 -0.64 -24.18 16 21 N -0.22 -13.93 13.47 37.02 0.50 -13.44 16 22 N -0.22 -13.35 13.47 37.02 0.50 -12.85 16 23 N -0.40 -22.45 11.50 -51.29 -0.59 -23.04 16 24 C 0.05 1.33 5.58 86.37 0.48 1.81 16 25 C 0.12 3.15 6.59 86.34 0.57 3.72 16 26 H 0.09 2.12 7.99 -2.38 -0.02 2.10 16 27 H 0.13 1.81 7.67 -2.39 -0.02 1.79 16 28 H 0.12 1.65 8.01 -2.39 -0.02 1.63 16 29 H 0.06 1.71 7.29 -2.38 -0.02 1.69 16 30 H 0.21 -1.03 8.06 -2.91 -0.02 -1.06 16 31 H 0.21 -2.51 8.06 -2.91 -0.02 -2.53 16 32 H 0.21 -1.48 8.06 -2.91 -0.02 -1.51 16 33 H 0.34 12.66 9.30 -74.06 -0.69 11.98 16 34 H 0.09 1.37 8.14 -2.39 -0.02 1.35 16 35 H 0.08 1.36 8.14 -2.39 -0.02 1.35 16 36 H 0.07 2.10 8.14 -2.39 -0.02 2.09 16 37 H 0.11 2.55 6.02 -2.39 -0.01 2.54 16 38 H 0.04 1.38 8.14 -2.39 -0.02 1.36 16 39 H 0.05 2.40 5.88 -2.39 -0.01 2.38 16 40 H 0.05 2.00 8.08 -2.39 -0.02 1.98 16 41 H 0.10 3.55 8.14 -2.39 -0.02 3.53 16 42 H 0.04 1.10 8.14 -2.39 -0.02 1.08 16 43 H 0.11 2.44 8.11 -2.39 -0.02 2.42 16 44 H 0.10 2.58 7.06 -2.39 -0.02 2.56 16 45 H 0.07 1.99 8.14 -2.38 -0.02 1.98 16 Total: -1.00 -99.22 374.65 -6.73 -105.94 By element: Atomic # 1 Polarization: 39.74 SS G_CDS: -1.05 Total: 38.69 kcal Atomic # 6 Polarization: 36.07 SS G_CDS: 5.57 Total: 41.63 kcal Atomic # 7 Polarization: -109.30 SS G_CDS: -6.97 Total: -116.28 kcal Atomic # 8 Polarization: -65.73 SS G_CDS: -4.26 Total: -69.99 kcal Total: -99.22 -6.73 -105.94 kcal The number of atoms in the molecule is 45 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. REAL300019953539.mol2 46 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 246.296 kcal (2) G-P(sol) polarization free energy of solvation -99.219 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 147.077 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.726 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -105.944 kcal (6) G-S(sol) free energy of system = (1) + (5) 140.351 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.74 seconds