Wall clock time and date at job start Thu Jan 16 2020 23:52:56 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= 0 * 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 1.21924 * 1 3 3 O 1.21919 * 120.00223 * 2 1 4 4 C 1.50703 * 119.99555 * 179.97438 * 2 1 3 5 5 O 1.42905 * 109.47271 * 0.02562 * 4 2 1 6 6 C 1.35897 * 116.99869 * 179.97438 * 5 4 2 7 7 C 1.38738 * 120.05227 * 180.02562 * 6 5 4 8 8 C 1.38138 * 119.94049 * 180.02562 * 7 6 5 9 9 C 1.38262 * 120.06012 * 0.02562 * 8 7 6 10 10 C 1.50703 * 119.94685 * 179.97438 * 9 8 7 11 11 C 1.53000 * 109.46912 * 90.00006 * 10 9 8 12 12 N 1.46901 * 109.46769 * 180.02562 * 11 10 9 13 13 H 1.00901 * 109.47628 * 59.99844 * 12 11 10 14 14 H 1.00902 * 109.47123 * 299.99304 * 12 11 10 15 15 C 1.46902 * 109.46784 * 180.02562 * 12 11 10 16 16 C 1.50703 * 109.46927 * 179.97438 * 15 12 11 17 17 C 1.37951 * 120.06375 * 259.99568 * 16 15 12 18 18 C 1.38388 * 120.12305 * 179.97438 * 17 16 15 19 19 C 1.38353 * 120.24469 * 0.04488 * 18 17 16 20 20 C 1.37990 * 120.12105 * 359.97438 * 19 18 17 21 21 C 1.39366 * 119.87694 * 359.72588 * 20 19 18 22 Xx 1.57001 * 120.12353 * 180.27628 * 21 20 19 23 22 O 1.41992 * 120.00395 * 180.27393 * 22 21 20 24 23 O 1.42005 * 119.99704 * 0.26543 * 22 21 20 25 24 C 1.38270 * 120.10980 * 0.24808 * 9 8 7 26 25 C 1.38141 * 120.05541 * 359.45518 * 25 9 8 27 26 H 1.09002 * 109.46915 * 240.00140 * 4 2 1 28 27 H 1.08994 * 109.47069 * 120.00272 * 4 2 1 29 28 H 1.07996 * 120.02821 * 359.97438 * 7 6 5 30 29 H 1.08001 * 119.97103 * 179.97438 * 8 7 6 31 30 H 1.08992 * 109.47158 * 329.99773 * 10 9 8 32 31 H 1.09001 * 109.46980 * 209.99879 * 10 9 8 33 32 H 1.09002 * 109.47398 * 59.99922 * 11 10 9 34 33 H 1.09001 * 109.47194 * 299.99742 * 11 10 9 35 34 H 1.09001 * 109.47165 * 299.99516 * 15 12 11 36 35 H 1.08992 * 109.47412 * 59.99679 * 15 12 11 37 36 H 1.08003 * 119.93553 * 359.97438 * 17 16 15 38 37 H 1.08001 * 119.87936 * 180.02562 * 18 17 16 39 38 H 1.08007 * 119.93525 * 179.97438 * 19 18 17 40 39 H 1.07999 * 120.06075 * 180.02562 * 20 19 18 41 40 H 0.96702 * 114.00328 * 179.97438 * 23 22 21 42 41 H 0.96700 * 114.00070 * 179.97438 * 24 22 21 43 42 H 1.07999 * 119.97019 * 179.70413 * 25 9 8 44 43 H 1.07998 * 120.03323 * 180.24999 * 26 25 9 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 8 1.0440 -2.3913 0.0005 6 6 1.5634 -3.6471 0.0004 7 6 0.7192 -4.7481 -0.0002 8 6 1.2496 -6.0236 0.0002 9 6 2.6205 -6.2036 0.0019 10 6 3.1964 -7.5962 0.0030 11 6 3.3930 -8.0679 -1.4392 12 7 3.9538 -9.4256 -1.4380 13 1 3.3202 -10.0510 -0.9631 14 1 4.8431 -9.4218 -0.9613 15 6 4.1431 -9.8783 -2.8227 16 6 4.7191 -11.2709 -2.8216 17 6 6.0700 -11.4602 -3.0269 18 6 6.6003 -12.7385 -3.0256 19 6 5.7797 -13.8332 -2.8196 20 6 4.4269 -13.6555 -2.6137 21 6 3.8885 -12.3700 -2.6077 22 8 1.8044 -10.8503 -2.3678 23 8 1.5074 -13.2821 -2.1502 24 6 3.4639 -5.1079 0.0083 25 6 2.9385 -3.8303 0.0016 26 1 2.5993 -1.3626 0.8906 27 1 2.5993 -1.3633 -0.8893 28 1 -0.3517 -4.6081 -0.0003 29 1 0.5929 -6.8810 0.0001 30 1 2.5123 -8.2719 0.5162 31 1 4.1571 -7.5917 0.5179 32 1 4.0772 -7.3922 -1.9524 33 1 2.4323 -8.0724 -1.9541 34 1 3.1827 -9.8823 -3.3382 35 1 4.8278 -9.2028 -3.3354 36 1 6.7150 -10.6092 -3.1888 37 1 7.6586 -12.8821 -3.1862 38 1 6.1988 -14.8286 -2.8200 39 1 3.7872 -14.5106 -2.4526 40 1 0.8504 -10.8221 -2.2121 41 1 0.5780 -13.0540 -2.0116 42 1 4.5343 -5.2511 0.0144 43 1 3.5977 -2.9748 0.0025 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018338933.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:52:56 Heat of formation + Delta-G solvation = 45.407625 kcal Electronic energy + Delta-G solvation = -27068.076855 eV Core-core repulsion = 22816.367953 eV Total energy + Delta-G solvation = -4251.708902 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 318.157 amu Computer time = 1.25 seconds Orbital eigenvalues (eV) -41.85595 -41.23031 -40.17301 -39.67895 -38.37031 -35.17795 -34.59287 -33.14435 -32.93096 -32.53290 -32.12877 -32.03356 -29.83448 -28.61252 -26.98239 -24.66384 -24.01476 -23.86794 -22.93022 -21.95387 -20.57556 -19.99023 -19.23354 -18.38043 -17.60806 -17.41889 -17.29721 -17.01704 -16.82634 -16.24845 -16.11579 -15.94637 -15.78326 -15.68789 -15.40034 -15.16668 -15.04984 -14.73429 -14.63055 -14.37497 -14.19353 -13.91970 -13.70223 -13.58110 -13.21620 -13.06263 -12.76931 -12.51858 -12.21071 -11.87628 -11.72944 -11.34744 -11.17057 -10.76931 -10.74583 -10.66345 -10.54204 -10.12623 -9.99180 -9.91088 -9.10305 -6.56149 -3.02208 -0.79931 -0.44967 0.33925 0.37256 1.17906 1.99190 2.26654 2.44164 2.66887 2.72255 2.77997 3.03807 3.22417 3.42447 3.49264 3.65323 3.68446 3.71541 3.81772 3.86083 3.92198 3.96013 4.06759 4.16538 4.17959 4.29547 4.34960 4.39123 4.44190 4.45430 4.54051 4.56401 4.65322 4.73700 4.86129 4.88653 4.98977 5.03444 5.07860 5.18810 5.31002 5.47173 5.52804 5.91631 6.35989 6.46340 6.55123 7.68569 8.02727 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.471 3.529 3 O -0.725 6.725 4 C 0.028 3.972 5 O -0.330 6.330 6 C 0.089 3.911 7 C -0.185 4.185 8 C -0.064 4.064 9 C -0.125 4.125 10 C -0.087 4.087 11 C 0.012 3.988 12 N -0.487 5.487 13 H 0.431 0.569 14 H 0.445 0.555 15 C 0.049 3.951 16 C -0.116 4.116 17 C -0.025 4.025 18 C -0.091 4.091 19 C -0.040 4.040 20 C -0.133 4.133 21 C 0.325 3.675 22 O -0.707 6.707 23 O -0.759 6.759 24 C -0.055 4.055 25 C -0.231 4.231 26 H 0.084 0.916 27 H 0.088 0.912 28 H 0.108 0.892 29 H 0.158 0.842 30 H 0.100 0.900 31 H 0.128 0.872 32 H 0.158 0.842 33 H 0.117 0.883 34 H 0.139 0.861 35 H 0.197 0.803 36 H 0.235 0.765 37 H 0.199 0.801 38 H 0.190 0.810 39 H 0.159 0.841 40 H 0.346 0.654 41 H 0.331 0.669 42 H 0.175 0.825 43 H 0.120 0.880 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 29.920 -50.654 -9.502 59.593 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 -0.635 6.635 2 C 0.309 3.691 3 O -0.644 6.644 4 C -0.049 4.049 5 O -0.244 6.244 6 C 0.043 3.957 7 C -0.204 4.204 8 C -0.082 4.082 9 C -0.126 4.126 10 C -0.124 4.124 11 C -0.111 4.111 12 N 0.018 4.982 13 H 0.266 0.734 14 H 0.280 0.720 15 C -0.073 4.073 16 C -0.117 4.117 17 C -0.042 4.042 18 C -0.108 4.108 19 C -0.058 4.058 20 C -0.150 4.150 21 C 0.318 3.682 22 O -0.541 6.541 23 O -0.590 6.590 24 C -0.073 4.073 25 C -0.250 4.250 26 H 0.102 0.898 27 H 0.106 0.894 28 H 0.126 0.874 29 H 0.176 0.824 30 H 0.119 0.881 31 H 0.146 0.854 32 H 0.176 0.824 33 H 0.135 0.865 34 H 0.156 0.844 35 H 0.214 0.786 36 H 0.251 0.749 37 H 0.216 0.784 38 H 0.207 0.793 39 H 0.176 0.824 40 H 0.184 0.816 41 H 0.166 0.834 42 H 0.192 0.808 43 H 0.138 0.862 Dipole moment (debyes) X Y Z Total from point charges 30.894 -50.270 -9.988 59.844 hybrid contribution -3.333 0.481 0.769 3.455 sum 27.561 -49.789 -9.219 57.650 Atomic orbital electron populations 1.90629 1.19961 1.91265 1.61610 1.18998 0.86540 0.87753 0.75817 1.90665 1.74382 1.35261 1.64083 1.23481 0.92694 0.86287 1.02481 1.86253 1.36835 1.13213 1.88090 1.20069 0.94492 0.84627 0.96464 1.20728 0.99421 0.92010 1.08271 1.21189 0.96470 0.94522 0.95997 1.19605 0.91835 0.95974 1.05170 1.20837 1.05181 0.91303 0.95111 1.23677 1.05888 0.80792 1.00756 1.43979 1.21426 1.16786 1.15972 0.73368 0.71958 1.22644 1.09404 0.91938 0.83270 1.20603 0.90199 0.93553 1.07364 1.22304 0.87051 1.01570 0.93279 1.22452 1.04069 0.91112 0.93122 1.22013 0.85372 1.04202 0.94196 1.22124 0.95446 0.96641 1.00796 1.29079 0.35954 0.94721 1.08446 1.92969 1.26695 1.38360 1.96098 1.93398 1.26223 1.41562 1.97774 1.21280 1.01750 0.89305 0.94947 1.21580 0.92495 1.01341 1.09593 0.89802 0.89426 0.87426 0.82418 0.88135 0.85371 0.82419 0.86510 0.84388 0.78617 0.74898 0.78400 0.79303 0.82411 0.81608 0.83408 0.80800 0.86191 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.72 -44.74 17.40 25.16 0.44 -44.30 16 2 C 0.47 25.57 8.13 71.24 0.58 26.15 16 3 O -0.72 -43.43 18.00 19.06 0.34 -43.08 16 4 C 0.03 0.97 5.30 71.24 0.38 1.35 16 5 O -0.33 -10.95 9.67 -73.41 -0.71 -11.66 16 6 C 0.09 1.55 6.69 22.51 0.15 1.70 16 7 C -0.19 -1.83 9.99 22.37 0.22 -1.61 16 8 C -0.06 0.36 9.69 22.25 0.22 0.58 16 9 C -0.12 1.89 5.13 -19.85 -0.10 1.79 16 10 C -0.09 2.87 5.57 29.85 0.17 3.04 16 11 C 0.01 -0.47 5.35 86.30 0.46 -0.01 16 12 N -0.49 23.51 1.59 -517.92 -0.82 22.68 16 13 H 0.43 -18.90 7.02 -89.69 -0.63 -19.53 16 14 H 0.44 -25.71 8.66 -89.69 -0.78 -26.49 16 15 C 0.05 -2.19 4.64 85.56 0.40 -1.79 16 16 C -0.12 4.68 5.38 -19.65 -0.11 4.57 16 17 C -0.03 1.14 9.66 22.24 0.21 1.36 16 18 C -0.09 3.73 10.04 22.33 0.22 3.96 16 19 C -0.04 1.40 10.03 22.24 0.22 1.63 16 20 C -0.13 3.53 9.75 22.48 0.22 3.75 16 21 C 0.33 -8.81 9.76 22.83 0.22 -8.59 16 22 O -0.71 12.90 12.34 -127.47 -1.57 11.33 16 23 O -0.76 -0.49 17.25 -127.47 -2.20 -2.69 16 24 C -0.06 0.51 9.69 22.25 0.22 0.72 16 25 C -0.23 -1.58 9.04 22.37 0.20 -1.38 16 26 H 0.08 2.46 7.66 -2.39 -0.02 2.45 16 27 H 0.09 2.49 7.66 -2.39 -0.02 2.47 16 28 H 0.11 1.47 8.06 -2.91 -0.02 1.44 16 29 H 0.16 -1.97 8.06 -2.91 -0.02 -1.99 16 30 H 0.10 -3.32 8.08 -2.39 -0.02 -3.34 16 31 H 0.13 -5.01 8.08 -2.39 -0.02 -5.03 16 32 H 0.16 -7.13 8.14 -2.39 -0.02 -7.15 16 33 H 0.12 -4.17 8.14 -2.39 -0.02 -4.19 16 34 H 0.14 -4.92 5.80 -2.39 -0.01 -4.94 16 35 H 0.20 -10.57 8.00 -2.39 -0.02 -10.59 16 36 H 0.23 -12.84 8.03 -2.91 -0.02 -12.87 16 37 H 0.20 -8.98 8.06 -2.91 -0.02 -9.00 16 38 H 0.19 -7.02 8.06 -2.91 -0.02 -7.04 16 39 H 0.16 -3.20 7.77 -2.91 -0.02 -3.23 16 40 H 0.35 -5.10 8.90 -74.06 -0.66 -5.76 16 41 H 0.33 -0.29 8.90 -74.06 -0.66 -0.95 16 42 H 0.17 -3.41 8.06 -2.91 -0.02 -3.43 16 43 H 0.12 1.04 6.30 -2.91 -0.02 1.02 16 Total: 0.00 -144.98 367.55 -3.69 -148.67 By element: Atomic # 1 Polarization: -115.09 SS G_CDS: -3.05 Total: -118.14 kcal Atomic # 6 Polarization: 33.31 SS G_CDS: 3.89 Total: 37.20 kcal Atomic # 7 Polarization: 23.51 SS G_CDS: -0.82 Total: 22.68 kcal Atomic # 8 Polarization: -86.71 SS G_CDS: -3.70 Total: -90.41 kcal Total: -144.98 -3.69 -148.67 kcal The number of atoms in the molecule is 43 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. REAL300018338933.mol2 44 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 194.075 kcal (2) G-P(sol) polarization free energy of solvation -144.977 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 49.098 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.690 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -148.668 kcal (6) G-S(sol) free energy of system = (1) + (5) 45.408 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.25 seconds