Wall clock time and date at job start Mon Jan 13 2020 22:18:32 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 1.21922 * 1 3 3 O 1.21921 * 120.00118 * 2 1 4 4 C 1.50698 * 119.99980 * 179.97438 * 2 1 3 5 5 C 1.52997 * 109.47161 * 0.02562 * 4 2 1 6 6 C 1.53004 * 109.47190 * 180.02562 * 5 4 2 7 7 C 1.54102 * 109.87634 * 184.28570 * 6 5 4 8 8 C 1.54814 * 104.18688 * 238.54293 * 7 6 5 9 9 C 1.50702 * 110.90656 * 220.92448 * 8 7 6 10 10 O 1.21278 * 120.00285 * 16.71282 * 9 8 7 11 11 N 1.34774 * 119.99792 * 196.71339 * 9 8 7 12 12 C 1.46927 * 120.62929 * 4.33131 * 11 9 8 13 13 C 1.53623 * 108.54440 * 126.37076 * 12 11 9 14 14 C 1.53039 * 109.24068 * 54.85142 * 13 12 11 15 15 C 1.53006 * 109.46165 * 178.49285 * 14 13 12 16 Xx 1.57000 * 109.47063 * 295.07166 * 15 14 13 17 16 O 1.42000 * 119.99948 * 0.02562 * 16 15 14 18 17 O 1.41992 * 120.00080 * 179.97438 * 16 15 14 19 18 C 1.53042 * 109.54091 * 298.51501 * 14 13 12 20 19 C 1.46922 * 120.63223 * 184.61270 * 11 9 8 21 20 C 1.55000 * 102.08949 * 339.12196 * 8 7 6 22 21 O 1.43741 * 109.87799 * 66.45535 * 6 5 4 23 22 H 1.09004 * 109.47440 * 240.00433 * 4 2 1 24 23 H 1.08997 * 109.47081 * 120.00752 * 4 2 1 25 24 H 1.09006 * 109.47358 * 59.99979 * 5 4 2 26 25 H 1.09004 * 109.47290 * 299.99817 * 5 4 2 27 26 H 1.09000 * 109.86464 * 305.44554 * 6 5 4 28 27 H 1.08996 * 110.48811 * 357.22131 * 7 6 5 29 28 H 1.08997 * 110.48473 * 119.87069 * 7 6 5 30 29 H 1.08997 * 110.93264 * 97.33274 * 8 7 6 31 30 H 1.09000 * 109.58692 * 246.20115 * 12 11 9 32 31 H 1.09001 * 109.58823 * 6.62481 * 12 11 9 33 32 H 1.09002 * 109.63080 * 294.86464 * 13 12 11 34 33 H 1.08996 * 109.43729 * 174.72576 * 13 12 11 35 34 H 1.08997 * 109.44898 * 58.53013 * 14 13 12 36 35 H 1.09000 * 109.46714 * 55.06638 * 15 14 13 37 36 H 1.08996 * 109.47215 * 175.07016 * 15 14 13 38 37 H 0.96702 * 113.99759 * 180.02562 * 17 16 15 39 38 H 0.96702 * 114.00459 * 179.97438 * 18 16 15 40 39 H 1.08995 * 109.49496 * 301.41014 * 19 14 13 41 40 H 1.09003 * 109.49710 * 181.31897 * 19 14 13 42 41 H 1.09008 * 109.58693 * 353.37344 * 20 11 9 43 42 H 1.08997 * 109.58765 * 113.65343 * 20 11 9 44 43 H 1.09001 * 110.61872 * 278.51582 * 21 8 7 45 44 H 1.09007 * 110.74688 * 155.59097 * 21 8 7 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9785 -2.4680 0.0005 6 6 1.7435 -3.7930 0.0017 7 6 0.7540 -4.9694 -0.1067 8 6 1.0248 -5.8114 1.1639 9 6 0.9997 -7.2847 0.8482 10 8 1.0911 -7.6603 -0.3014 11 7 0.8757 -8.1851 1.8434 12 6 0.6691 -7.7448 3.2298 13 6 -0.5809 -8.4453 3.7838 14 6 -0.4239 -9.9590 3.6222 15 6 -1.6498 -10.6639 4.2066 16 8 -0.7065 -9.6299 6.3864 17 8 -2.7640 -10.9703 6.5250 18 6 -0.2969 -10.3048 2.1367 19 6 0.9507 -9.6255 1.5634 20 6 2.4525 -5.3544 1.5580 21 8 2.4546 -3.9457 1.2415 22 1 2.5993 -1.3625 0.8906 23 1 2.5994 -1.3632 -0.8893 24 1 0.3521 -2.4105 -0.8898 25 1 0.3515 -2.4101 0.8902 26 1 2.4441 -3.8170 -0.8329 27 1 -0.2732 -4.6048 -0.1110 28 1 0.9554 -5.5559 -1.0031 29 1 0.3088 -5.5716 1.9499 30 1 1.5379 -8.0119 3.8314 31 1 0.5246 -6.6646 3.2524 32 1 -1.4616 -8.1103 3.2358 33 1 -0.6948 -8.2021 4.8401 34 1 0.4708 -10.2895 4.1497 35 1 -2.5525 -10.2691 3.7403 36 1 -1.5796 -11.7344 4.0138 37 1 -0.8268 -9.5322 7.3409 38 1 -2.7152 -10.7623 7.4681 39 1 -1.1803 -9.9524 1.6044 40 1 -0.2086 -11.3851 2.0209 41 1 0.9920 -9.7867 0.4861 42 1 1.8433 -10.0424 2.0297 43 1 3.2012 -5.8818 0.9668 44 1 2.6273 -5.5089 2.6228 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850775.mol2 45 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 22:18:32 Heat of formation + Delta-G solvation = -186.037374 kcal Electronic energy + Delta-G solvation = -27354.524311 eV Core-core repulsion = 23117.808212 eV Total energy + Delta-G solvation = -4236.716098 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.180 amu Computer time = 1.34 seconds Orbital eigenvalues (eV) -41.84646 -40.34629 -39.58498 -38.77555 -35.30592 -35.06765 -34.22697 -33.51713 -32.74912 -32.19470 -31.98610 -29.85562 -28.94710 -25.33505 -25.06079 -24.56089 -23.21564 -22.04974 -21.46795 -20.04320 -19.98653 -18.72191 -17.59976 -16.99576 -16.84258 -16.36685 -16.25358 -16.10666 -15.93748 -15.74821 -15.66113 -15.53143 -15.22899 -15.00947 -14.81690 -14.50484 -14.30766 -14.08667 -13.82896 -13.74997 -13.44252 -13.08265 -12.87067 -12.53796 -12.39897 -12.34000 -12.03733 -11.95595 -11.88965 -11.82354 -11.58416 -10.90890 -10.83820 -10.77465 -10.74747 -10.39330 -10.32300 -9.89601 -9.78163 -9.58372 -6.28167 -1.93181 1.39989 1.80811 2.72441 2.80188 3.00125 3.21948 3.27320 3.38684 3.53110 3.60435 3.62325 3.79128 3.86536 3.92903 4.01924 4.10052 4.14440 4.19912 4.24878 4.31845 4.39888 4.49550 4.52597 4.60627 4.64944 4.66890 4.74671 4.78573 4.81646 4.87097 4.90819 4.94180 5.04244 5.10463 5.18081 5.21275 5.35920 5.48401 5.88907 6.17816 6.63839 6.83489 7.00498 7.95520 8.28011 Molecular weight = 301.18amu Principal moments of inertia in cm(-1) A = 0.020340 B = 0.002998 C = 0.002774 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1376.255504 B = 9337.090394 C =10090.392960 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.729 6.729 2 C 0.463 3.537 3 O -0.752 6.752 4 C -0.162 4.162 5 C -0.083 4.083 6 C 0.084 3.916 7 C -0.132 4.132 8 C -0.144 4.144 9 C 0.535 3.465 10 O -0.567 6.567 11 N -0.607 5.607 12 C 0.102 3.898 13 C -0.140 4.140 14 C -0.140 4.140 15 C 0.402 3.598 16 O -0.726 6.726 17 O -0.815 6.815 18 C -0.102 4.102 19 C 0.107 3.893 20 C 0.062 3.938 21 O -0.387 6.387 22 H 0.071 0.929 23 H 0.073 0.927 24 H 0.067 0.933 25 H 0.053 0.947 26 H 0.073 0.927 27 H 0.085 0.915 28 H 0.093 0.907 29 H 0.125 0.875 30 H 0.085 0.915 31 H 0.093 0.907 32 H 0.081 0.919 33 H 0.091 0.909 34 H 0.123 0.877 35 H 0.174 0.826 36 H 0.190 0.810 37 H 0.327 0.673 38 H 0.320 0.680 39 H 0.095 0.905 40 H 0.136 0.864 41 H 0.095 0.905 42 H 0.092 0.908 43 H 0.066 0.934 44 H 0.121 0.879 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.935 -36.300 4.698 36.615 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 -0.648 6.648 2 C 0.304 3.696 3 O -0.672 6.672 4 C -0.201 4.201 5 C -0.120 4.120 6 C 0.027 3.973 7 C -0.170 4.170 8 C -0.165 4.165 9 C 0.324 3.676 10 O -0.446 6.446 11 N -0.340 5.340 12 C -0.020 4.020 13 C -0.178 4.178 14 C -0.158 4.158 15 C 0.364 3.636 16 O -0.559 6.559 17 O -0.646 6.646 18 C -0.139 4.139 19 C -0.014 4.014 20 C -0.014 4.014 21 O -0.306 6.306 22 H 0.089 0.911 23 H 0.092 0.908 24 H 0.086 0.914 25 H 0.072 0.928 26 H 0.091 0.909 27 H 0.103 0.897 28 H 0.111 0.889 29 H 0.143 0.857 30 H 0.103 0.897 31 H 0.111 0.889 32 H 0.100 0.900 33 H 0.110 0.890 34 H 0.141 0.859 35 H 0.191 0.809 36 H 0.208 0.792 37 H 0.162 0.838 38 H 0.153 0.847 39 H 0.114 0.886 40 H 0.155 0.845 41 H 0.113 0.887 42 H 0.110 0.890 43 H 0.084 0.916 44 H 0.139 0.861 Dipole moment (debyes) X Y Z Total from point charges -0.936 -36.247 2.652 36.356 hybrid contribution 0.019 0.797 1.842 2.007 sum -0.917 -35.450 4.494 35.746 Atomic orbital electron populations 1.90534 1.19740 1.91710 1.62772 1.19475 0.86442 0.88849 0.74873 1.90558 1.74645 1.37991 1.64013 1.22140 0.99573 0.96229 1.02162 1.21334 0.96740 0.91828 1.02135 1.22812 0.93032 0.94382 0.87117 1.22905 1.00624 0.94917 0.98594 1.22923 1.01105 0.92096 1.00405 1.20163 0.74980 0.87889 0.84606 1.90681 1.51311 1.81141 1.21499 1.48205 1.71189 1.06899 1.07729 1.22048 0.98804 1.00862 0.80319 1.22256 0.98444 0.93469 1.03649 1.22502 0.99686 0.97548 0.96055 1.32780 1.02947 1.05677 0.22216 1.93316 1.59991 1.78091 1.24467 1.93362 1.64501 1.82127 1.24658 1.22040 1.00238 1.04758 0.86885 1.21785 0.98466 0.78300 1.02844 1.23570 0.93505 0.81478 1.02892 1.88964 1.76314 1.24874 1.40445 0.91086 0.90844 0.91406 0.92795 0.90901 0.89659 0.88887 0.85728 0.89658 0.88896 0.90008 0.89033 0.85868 0.80862 0.79222 0.83832 0.84686 0.88620 0.84547 0.88668 0.89007 0.91617 0.86086 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.73 -54.07 16.88 19.05 0.32 -53.74 16 2 C 0.46 32.37 8.05 71.24 0.57 32.95 16 3 O -0.75 -58.18 18.00 19.05 0.34 -57.84 16 4 C -0.16 -8.54 5.69 29.85 0.17 -8.37 16 5 C -0.08 -3.59 3.99 30.59 0.12 -3.47 16 6 C 0.08 2.76 3.41 30.97 0.11 2.86 16 7 C -0.13 -3.45 6.15 31.59 0.19 -3.25 16 8 C -0.14 -2.85 2.57 -10.24 -0.03 -2.88 16 9 C 0.54 9.48 6.95 87.66 0.61 10.09 16 10 O -0.57 -13.97 14.93 -3.02 -0.05 -14.02 16 11 N -0.61 -5.79 2.97 -818.08 -2.43 -8.22 16 12 C 0.10 0.77 6.35 86.51 0.55 1.32 16 13 C -0.14 -0.80 5.23 30.82 0.16 -0.64 16 14 C -0.14 0.15 1.86 -10.76 -0.02 0.13 16 15 C 0.40 -0.73 9.01 71.98 0.65 -0.08 16 16 O -0.73 -16.81 14.55 -127.47 -1.85 -18.67 16 17 O -0.82 -23.81 17.78 -127.47 -2.27 -26.07 16 18 C -0.10 0.50 5.36 30.67 0.16 0.67 16 19 C 0.11 0.37 6.44 86.36 0.56 0.93 16 20 C 0.06 1.33 7.16 72.67 0.52 1.85 16 21 O -0.39 -12.49 10.81 -148.98 -1.61 -14.10 16 22 H 0.07 3.64 7.89 -2.38 -0.02 3.62 16 23 H 0.07 3.58 8.14 -2.39 -0.02 3.56 16 24 H 0.07 2.98 8.10 -2.38 -0.02 2.96 16 25 H 0.05 2.46 8.10 -2.38 -0.02 2.44 16 26 H 0.07 2.32 8.14 -2.39 -0.02 2.30 16 27 H 0.08 2.22 7.70 -2.39 -0.02 2.20 16 28 H 0.09 2.46 6.78 -2.39 -0.02 2.44 16 29 H 0.12 2.08 6.40 -2.39 -0.02 2.06 16 30 H 0.09 0.58 8.14 -2.39 -0.02 0.56 16 31 H 0.09 0.83 5.49 -2.39 -0.01 0.82 16 32 H 0.08 0.35 8.14 -2.39 -0.02 0.33 16 33 H 0.09 1.15 5.85 -2.39 -0.01 1.14 16 34 H 0.12 0.11 8.03 -2.39 -0.02 0.09 16 35 H 0.17 -1.40 8.14 -2.39 -0.02 -1.42 16 36 H 0.19 -2.17 8.14 -2.39 -0.02 -2.19 16 37 H 0.33 7.65 8.90 -74.06 -0.66 6.99 16 38 H 0.32 8.94 8.90 -74.06 -0.66 8.28 16 39 H 0.10 -0.51 8.14 -2.39 -0.02 -0.53 16 40 H 0.14 -1.66 8.14 -2.39 -0.02 -1.68 16 41 H 0.10 0.69 7.00 -2.38 -0.02 0.67 16 42 H 0.09 0.10 8.14 -2.39 -0.02 0.08 16 43 H 0.07 1.36 8.04 -2.39 -0.02 1.34 16 44 H 0.12 1.91 8.14 -2.38 -0.02 1.89 16 Total: -1.00 -117.66 352.75 -4.91 -122.57 By element: Atomic # 1 Polarization: 39.68 SS G_CDS: -1.70 Total: 37.97 kcal Atomic # 6 Polarization: 27.79 SS G_CDS: 4.33 Total: 32.11 kcal Atomic # 7 Polarization: -5.79 SS G_CDS: -2.43 Total: -8.22 kcal Atomic # 8 Polarization: -179.33 SS G_CDS: -5.11 Total: -184.44 kcal Total: -117.66 -4.91 -122.57 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. REAL300009850775.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 -63.468 kcal (2) G-P(sol) polarization free energy of solvation -117.657 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -181.125 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.913 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -122.569 kcal (6) G-S(sol) free energy of system = (1) + (5) -186.037 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.34 seconds