Wall clock time and date at job start Mon Jan 13 2020 20:18:17 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21283 * 1 3 3 C 1.50699 * 119.99795 * 2 1 4 4 C 1.52998 * 109.47297 * 359.97438 * 3 2 1 5 5 C 1.50699 * 109.47297 * 180.02562 * 4 3 2 6 6 C 1.38062 * 120.14510 * 264.72160 * 5 4 3 7 7 C 1.38402 * 120.05963 * 179.77170 * 6 5 4 8 8 C 1.38362 * 120.37734 * 0.50987 * 7 6 5 9 9 C 1.37979 * 120.07337 * 359.74329 * 8 7 6 10 10 C 1.39091 * 120.14274 * 84.99935 * 5 4 3 11 Xx 1.57025 * 132.97921 * 359.97438 * 10 5 4 12 11 O 1.41999 * 126.47546 * 0.02562 * 11 10 5 13 12 O 1.42102 * 107.04706 * 179.97438 * 11 10 5 14 13 C 1.42667 * 108.78145 * 0.02562 * 13 11 10 15 14 N 1.34775 * 120.00490 * 179.97438 * 2 1 3 16 15 C 1.47018 * 125.65103 * 180.02562 * 15 2 1 17 16 C 1.54325 * 107.40412 * 180.94532 * 16 15 2 18 17 C 1.55552 * 102.75696 * 22.23822 * 17 16 15 19 18 C 1.53003 * 110.96662 * 206.40110 * 18 17 16 20 19 C 1.50695 * 109.47162 * 287.19667 * 19 18 17 21 20 N 1.32103 * 126.53606 * 269.68632 * 20 19 18 22 21 N 1.28939 * 107.64392 * 179.87009 * 21 20 19 23 22 N 1.28780 * 108.89410 * 0.39890 * 22 21 20 24 23 N 1.28945 * 108.89069 * 359.75213 * 23 22 21 25 24 C 1.47430 * 125.64364 * 359.97438 * 15 2 1 26 25 H 1.09003 * 109.47454 * 120.00058 * 3 2 1 27 26 H 1.09003 * 109.47508 * 239.99637 * 3 2 1 28 27 H 1.09007 * 109.46943 * 299.99923 * 4 3 2 29 28 H 1.09004 * 109.47105 * 60.00001 * 4 3 2 30 29 H 1.08007 * 119.96968 * 0.02562 * 6 5 4 31 30 H 1.07999 * 119.80761 * 180.25773 * 7 6 5 32 31 H 1.07999 * 119.96498 * 179.72503 * 8 7 6 33 32 H 0.96703 * 113.99730 * 180.02562 * 12 11 10 34 33 H 1.09002 * 109.50252 * 119.98695 * 14 13 11 35 34 H 1.09006 * 109.49724 * 240.05728 * 14 13 11 36 35 H 1.09002 * 109.88241 * 300.44061 * 16 15 2 37 36 H 1.09000 * 109.88049 * 61.45190 * 16 15 2 38 37 H 1.08993 * 110.72531 * 140.63023 * 17 16 15 39 38 H 1.09000 * 110.72094 * 263.91129 * 17 16 15 40 39 H 1.08994 * 111.06112 * 82.57655 * 18 17 16 41 40 H 1.09003 * 109.46806 * 47.19491 * 19 18 17 42 41 H 1.08993 * 109.47441 * 167.19330 * 19 18 17 43 42 H 1.08997 * 110.36526 * 274.74791 * 25 15 2 44 43 H 1.08992 * 110.36633 * 36.96256 * 25 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9720 2.4680 -0.0006 5 6 1.7255 3.7731 -0.0013 6 6 1.9770 4.4291 1.1872 7 6 2.6732 5.6253 1.1850 8 6 3.1124 6.1770 -0.0054 9 6 2.8623 5.5331 -1.1998 10 6 2.1656 4.3250 -1.1998 11 8 1.4188 2.6841 -3.1703 12 8 2.7002 4.8503 -3.4870 13 6 3.2020 5.8715 -2.6264 14 7 1.8868 -1.1671 0.0005 15 6 3.3499 -1.3118 0.0011 16 6 3.6644 -2.8224 -0.0227 17 6 2.3607 -3.4355 -0.6095 18 6 2.1755 -4.8800 -0.1403 19 6 3.1656 -5.7688 -0.8479 20 7 2.9775 -6.4001 -1.9930 21 7 4.0571 -7.0516 -2.2621 22 7 4.9099 -6.8538 -1.3175 23 7 4.3850 -6.0699 -0.4386 24 6 1.2789 -2.5103 0.0017 25 1 2.5930 1.3629 0.8900 26 1 2.5930 1.3629 -0.8899 27 1 0.3457 2.4101 -0.8909 28 1 0.3450 2.4105 0.8891 29 1 1.6336 4.0064 2.1199 30 1 2.8713 6.1329 2.1175 31 1 3.6512 7.1130 0.0003 32 1 1.4552 2.5769 -4.1307 33 1 4.2843 5.9409 -2.7365 34 1 2.7475 6.8263 -2.8912 35 1 3.7702 -0.8316 -0.8826 36 1 3.7666 -0.8606 0.9016 37 1 4.5158 -3.0290 -0.6711 38 1 3.8468 -3.1944 0.9855 39 1 2.3556 -3.3768 -1.6979 40 1 2.3408 -4.9365 0.9356 41 1 1.1624 -5.2096 -0.3701 42 1 1.0458 -2.8203 1.0203 43 1 0.3785 -2.5196 -0.6124 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019917066.mol2 44 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 20:18:17 Heat of formation + Delta-G solvation = 149.781729 kcal Electronic energy + Delta-G solvation = -29001.194823 eV Core-core repulsion = 24704.027023 eV Total energy + Delta-G solvation = -4297.167800 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.163 amu Computer time = 2.12 seconds Orbital eigenvalues (eV) -41.00666 -40.63005 -39.93800 -37.64672 -35.74950 -34.34422 -33.33296 -32.39922 -31.28393 -30.65511 -30.48644 -29.91269 -28.87593 -26.36526 -26.06195 -24.68820 -22.87693 -22.26452 -21.24568 -20.63905 -20.34689 -19.43756 -18.94668 -17.39924 -16.83367 -16.65994 -16.20859 -15.65661 -15.27799 -15.23081 -14.97187 -14.70594 -14.35065 -14.08417 -13.86273 -13.71335 -13.62813 -13.49413 -13.31850 -13.18715 -12.78184 -12.63559 -12.37270 -12.31209 -11.91288 -11.82992 -11.53787 -11.43704 -10.88980 -10.85671 -10.53494 -10.40576 -10.19092 -10.06276 -9.82905 -9.79675 -9.38531 -9.09123 -8.84545 -8.61431 -8.28561 -8.27288 -7.57587 -5.86083 -2.25817 0.07569 0.14444 2.50815 2.59547 2.95626 3.51789 3.62322 3.87292 4.06555 4.16136 4.32539 4.36610 4.59179 4.60706 4.64829 4.72187 4.79869 4.84358 4.98773 5.08120 5.13221 5.14973 5.18951 5.22534 5.30458 5.34583 5.37225 5.49680 5.57748 5.63172 5.65518 5.77509 5.85706 5.90789 6.01228 6.11779 6.16004 6.17666 6.35960 6.38428 6.49715 6.69903 7.05308 7.52420 7.58124 8.07193 8.11803 8.17530 8.67251 11.43093 Molecular weight = 329.16amu Principal moments of inertia in cm(-1) A = 0.018182 B = 0.002402 C = 0.002314 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1539.602721 B =11654.167226 C =12095.856799 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.545 6.545 2 C 0.531 3.469 3 C -0.131 4.131 4 C -0.068 4.068 5 C -0.078 4.078 6 C -0.085 4.085 7 C -0.097 4.097 8 C -0.104 4.104 9 C -0.077 4.077 10 C 0.257 3.743 11 O -0.534 6.534 12 O -0.463 6.463 13 C 0.091 3.909 14 N -0.615 5.615 15 C 0.098 3.902 16 C -0.117 4.117 17 C -0.088 4.088 18 C 0.010 3.990 19 C 0.056 3.944 20 N -0.391 5.391 21 N -0.200 5.200 22 N -0.201 5.201 23 N -0.387 5.387 24 C 0.111 3.889 25 H 0.095 0.905 26 H 0.099 0.901 27 H 0.101 0.899 28 H 0.095 0.905 29 H 0.163 0.837 30 H 0.152 0.848 31 H 0.160 0.840 32 H 0.356 0.644 33 H 0.069 0.931 34 H 0.068 0.932 35 H 0.066 0.934 36 H 0.067 0.933 37 H 0.083 0.917 38 H 0.081 0.919 39 H 0.083 0.917 40 H 0.070 0.930 41 H 0.071 0.929 42 H 0.070 0.930 43 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.084 32.228 11.073 34.216 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 -0.423 6.423 2 C 0.320 3.680 3 C -0.171 4.171 4 C -0.106 4.106 5 C -0.078 4.078 6 C -0.103 4.103 7 C -0.115 4.115 8 C -0.122 4.122 9 C -0.078 4.078 10 C 0.241 3.759 11 O -0.368 6.368 12 O -0.402 6.402 13 C 0.009 3.991 14 N -0.349 5.349 15 C -0.025 4.025 16 C -0.155 4.155 17 C -0.108 4.108 18 C -0.031 4.031 19 C -0.226 4.226 20 N -0.255 5.255 21 N -0.191 5.191 22 N -0.192 5.192 23 N -0.252 5.252 24 C -0.012 4.012 25 H 0.113 0.887 26 H 0.118 0.882 27 H 0.119 0.881 28 H 0.113 0.887 29 H 0.181 0.819 30 H 0.170 0.830 31 H 0.178 0.822 32 H 0.193 0.807 33 H 0.087 0.913 34 H 0.085 0.915 35 H 0.085 0.915 36 H 0.085 0.915 37 H 0.101 0.899 38 H 0.100 0.900 39 H 0.102 0.898 40 H 0.088 0.912 41 H 0.089 0.911 42 H 0.088 0.912 43 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges -3.118 31.574 11.046 33.595 hybrid contribution -0.412 0.215 -0.749 0.881 sum -3.529 31.789 10.297 33.601 Atomic orbital electron populations 1.90704 1.13732 1.87202 1.50694 1.20057 0.87553 0.84259 0.76159 1.21612 0.98971 0.91541 1.04978 1.20463 0.96747 0.86934 1.06444 1.20653 0.99807 0.99993 0.87367 1.21248 0.99264 0.95006 0.94781 1.21501 0.95819 0.95121 0.99029 1.21082 1.00954 1.01032 0.89156 1.23337 0.96214 0.89860 0.98376 1.30712 1.01010 0.85235 0.58915 1.93483 1.79085 1.38103 1.26092 1.94976 1.78107 1.37978 1.29188 1.20582 0.98884 0.94882 0.84728 1.48534 1.07802 1.05929 1.72607 1.22167 0.80067 0.98943 1.01301 1.22679 0.98637 0.91354 1.02794 1.22390 0.93482 0.94171 1.00804 1.19260 0.96115 0.89770 0.97969 1.25106 0.95332 1.06011 0.96149 1.74619 1.22112 1.12943 1.15850 1.77937 0.96907 1.21479 1.22821 1.77926 1.25982 1.15372 0.99965 1.74589 1.08261 1.15765 1.26608 1.22349 0.97028 0.80595 1.01189 0.88657 0.88225 0.88078 0.88685 0.81934 0.83003 0.82233 0.80663 0.91336 0.91452 0.91525 0.91471 0.89855 0.90029 0.89812 0.91164 0.91086 0.91154 0.90356 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -0.55 -9.43 16.24 5.55 0.09 -9.34 16 2 C 0.53 7.46 7.85 -10.99 -0.09 7.37 16 3 C -0.13 -1.31 4.87 -27.88 -0.14 -1.45 16 4 C -0.07 -0.63 4.62 -27.88 -0.13 -0.76 16 5 C -0.08 -0.56 5.16 -104.37 -0.54 -1.10 16 6 C -0.09 -0.31 9.68 -39.59 -0.38 -0.69 16 7 C -0.10 -0.21 10.04 -39.48 -0.40 -0.61 16 8 C -0.10 -0.35 10.04 -39.63 -0.40 -0.75 16 9 C -0.08 -0.56 6.31 -104.35 -0.66 -1.22 16 10 C 0.26 2.47 9.97 -38.81 -0.39 2.09 16 11 O -0.53 -8.35 17.74 -56.57 -1.00 -9.36 16 12 O -0.46 -7.03 15.05 -56.57 -0.85 -7.88 16 13 C 0.09 0.86 7.74 35.91 0.28 1.14 16 14 N -0.62 -8.65 3.33 -170.52 -0.57 -9.22 16 15 C 0.10 1.22 6.47 -3.07 -0.02 1.20 16 16 C -0.12 -1.83 6.20 -24.68 -0.15 -1.98 16 17 C -0.09 -1.53 3.00 -88.25 -0.26 -1.80 16 18 C 0.01 0.20 5.35 -27.88 -0.15 0.05 16 19 C 0.06 1.53 7.37 -156.73 -1.15 0.37 16 20 N -0.39 -11.83 12.43 32.43 0.40 -11.43 16 21 N -0.20 -6.40 13.47 60.35 0.81 -5.58 16 22 N -0.20 -6.36 13.47 60.35 0.81 -5.54 16 23 N -0.39 -11.36 12.43 32.43 0.40 -10.96 16 24 C 0.11 1.67 6.38 -2.52 -0.02 1.65 16 25 H 0.10 0.68 8.14 -51.93 -0.42 0.25 16 26 H 0.10 1.09 8.14 -51.93 -0.42 0.66 16 27 H 0.10 1.25 7.29 -51.93 -0.38 0.87 16 28 H 0.09 0.75 8.01 -51.93 -0.42 0.33 16 29 H 0.16 0.18 8.06 -52.48 -0.42 -0.24 16 30 H 0.15 -0.12 8.06 -52.49 -0.42 -0.54 16 31 H 0.16 0.07 8.06 -52.49 -0.42 -0.35 16 32 H 0.36 4.69 9.30 45.56 0.42 5.12 16 33 H 0.07 0.55 8.14 -51.93 -0.42 0.13 16 34 H 0.07 0.53 8.14 -51.93 -0.42 0.10 16 35 H 0.07 0.80 8.14 -51.93 -0.42 0.38 16 36 H 0.07 0.67 8.14 -51.93 -0.42 0.24 16 37 H 0.08 1.48 8.14 -51.93 -0.42 1.06 16 38 H 0.08 1.25 7.92 -51.93 -0.41 0.84 16 39 H 0.08 1.64 8.14 -51.93 -0.42 1.22 16 40 H 0.07 1.29 7.98 -51.93 -0.41 0.88 16 41 H 0.07 1.35 8.14 -51.93 -0.42 0.93 16 42 H 0.07 0.98 8.04 -51.93 -0.42 0.56 16 43 H 0.08 1.24 8.03 -51.93 -0.42 0.83 16 LS Contribution 369.23 15.07 5.56 5.56 Total: -1.00 -40.89 369.23 -6.03 -46.93 By element: Atomic # 1 Polarization: 20.39 SS G_CDS: -7.11 Total: 13.28 kcal Atomic # 6 Polarization: 8.12 SS G_CDS: -4.59 Total: 3.53 kcal Atomic # 7 Polarization: -44.59 SS G_CDS: 1.86 Total: -42.73 kcal Atomic # 8 Polarization: -24.81 SS G_CDS: -1.77 Total: -26.57 kcal Total LS contribution 5.56 Total: 5.56 kcal Total: -40.89 -6.03 -46.93 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. REAL300019917066.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 196.707 kcal (2) G-P(sol) polarization free energy of solvation -40.892 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 155.815 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.033 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.926 kcal (6) G-S(sol) free energy of system = (1) + (5) 149.782 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.12 seconds