Wall clock time and date at job start Mon Jan 13 2020 19:53:35 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 1.21286 * 1 3 3 C 1.50693 * 120.00165 * 2 1 4 4 C 1.53000 * 109.47211 * 359.97438 * 3 2 1 5 5 O 1.42658 * 109.50295 * 293.54767 * 4 3 2 6 Xx 1.42106 * 108.79575 * 240.05958 * 5 4 3 7 6 O 1.41999 * 126.47761 * 179.97438 * 6 5 4 8 7 C 1.57022 * 107.04126 * 0.25989 * 6 5 4 9 8 C 1.39052 * 132.97528 * 179.74457 * 8 6 5 10 9 C 1.38114 * 119.71038 * 180.02562 * 9 8 6 11 10 C 1.38350 * 120.05641 * 359.97438 * 10 9 8 12 11 C 1.38423 * 120.37901 * 359.56535 * 11 10 9 13 12 C 1.37934 * 120.07232 * 0.67739 * 12 11 10 14 13 N 1.34773 * 119.99826 * 179.97438 * 2 1 3 15 14 C 1.46928 * 120.63245 * 179.72077 * 14 2 1 16 15 C 1.53619 * 108.54612 * 126.36845 * 15 14 2 17 16 C 1.53045 * 109.24168 * 54.85527 * 16 15 14 18 17 C 1.53005 * 109.44748 * 178.49784 * 17 16 15 19 18 C 1.50697 * 109.47313 * 295.06447 * 18 17 16 20 19 N 1.32109 * 126.53070 * 269.68871 * 19 18 17 21 20 N 1.28945 * 107.63763 * 179.86977 * 20 19 18 22 21 N 1.28783 * 108.89571 * 0.39766 * 21 20 19 23 22 N 1.28946 * 108.88844 * 359.75076 * 22 21 20 24 23 C 1.53036 * 109.53762 * 298.51100 * 17 16 15 25 24 C 1.46932 * 120.63291 * 359.97438 * 14 2 1 26 25 H 1.09006 * 109.47326 * 239.99798 * 3 2 1 27 26 H 1.09001 * 109.47693 * 119.99973 * 3 2 1 28 27 H 1.08995 * 109.49898 * 53.61930 * 4 3 2 29 28 H 0.96700 * 114.00257 * 0.02562 * 7 6 5 30 29 H 1.08004 * 120.14613 * 0.02562 * 9 8 6 31 30 H 1.08005 * 119.96913 * 179.97438 * 10 9 8 32 31 H 1.07996 * 119.81145 * 180.02562 * 11 10 9 33 32 H 1.08003 * 119.96092 * 179.90406 * 12 11 10 34 33 H 1.09003 * 109.58865 * 246.20573 * 15 14 2 35 34 H 1.09000 * 109.58407 * 6.62468 * 15 14 2 36 35 H 1.09002 * 109.63654 * 294.86490 * 16 15 14 37 36 H 1.08993 * 109.43549 * 174.72472 * 16 15 14 38 37 H 1.09002 * 109.45758 * 58.53313 * 17 16 15 39 38 H 1.08999 * 109.47211 * 55.06450 * 18 17 16 40 39 H 1.09004 * 109.46887 * 175.06160 * 18 17 16 41 40 H 1.08995 * 109.49885 * 301.41464 * 24 17 16 42 41 H 1.09007 * 109.49749 * 181.31536 * 24 17 16 43 42 H 1.08999 * 109.58227 * 353.37141 * 25 14 2 44 43 H 1.08997 * 109.58519 * 113.65119 * 25 14 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 8 0.2548 2.4806 -1.2337 6 8 -0.0357 4.1256 -3.1428 7 6 1.4599 4.5474 -0.9706 8 6 2.0338 5.8081 -1.0916 9 6 2.8643 6.2808 -0.0944 10 6 3.1224 5.5020 1.0195 11 6 2.5451 4.2504 1.1476 12 6 1.7181 3.7659 0.1557 13 7 1.8867 -1.1672 0.0005 14 6 3.3559 -1.1835 -0.0056 15 6 3.8398 -2.0491 1.1676 16 6 3.1959 -3.4341 1.0717 17 6 3.7037 -4.3124 2.2171 18 6 5.1833 -4.5466 2.0526 19 7 5.7539 -5.5403 1.3951 20 7 7.0309 -5.3855 1.4844 21 7 7.2754 -4.3320 2.1835 22 7 6.1569 -3.8007 2.5431 23 6 1.6746 -3.2991 1.1687 24 6 1.1661 -2.4477 0.0017 25 1 2.5931 1.3628 -0.8900 26 1 2.5931 1.3628 0.8900 27 1 0.2722 2.3487 0.8263 28 1 -0.6110 3.4691 -3.5589 29 1 1.8310 6.4151 -1.9616 30 1 3.3126 7.2593 -0.1843 31 1 3.7720 5.8757 1.7971 32 1 2.7525 3.6474 2.0193 33 1 3.7127 -1.6045 -0.9456 34 1 3.7330 -0.1671 0.1083 35 1 3.5562 -1.5804 2.1100 36 1 4.9243 -2.1481 1.1220 37 1 3.4598 -3.8921 0.1184 38 1 3.5185 -3.8126 3.1678 39 1 3.1805 -5.2685 2.2012 40 1 1.4113 -2.8187 2.1110 41 1 1.2179 -4.2879 1.1239 42 1 0.0980 -2.2657 0.1205 43 1 1.3456 -2.9688 -0.9387 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=WATER REAL300019878766.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 19:53:35 Heat of formation + Delta-G solvation = 121.240875 kcal Electronic energy + Delta-G solvation = -29548.482527 eV Core-core repulsion = 25250.077103 eV Total energy + Delta-G solvation = -4298.405424 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 = 9.82 seconds Orbital eigenvalues (eV) -43.29719 -41.48011 -40.81575 -38.89091 -36.77562 -35.45384 -32.90675 -32.80534 -32.71176 -32.56802 -31.79457 -31.78023 -30.76236 -28.63051 -25.86091 -24.63328 -24.23623 -23.51534 -22.85324 -22.26641 -21.58560 -21.06619 -19.90484 -18.57070 -17.45262 -17.24248 -17.06825 -16.50449 -16.39132 -16.10871 -15.94839 -15.54984 -15.44264 -15.32003 -15.20238 -14.91463 -14.63656 -14.39585 -14.25092 -14.19717 -13.98939 -13.72128 -13.55994 -13.31334 -13.02130 -12.85668 -12.46058 -12.23710 -12.14854 -12.05494 -11.53360 -11.43092 -11.16447 -11.11431 -11.02859 -10.85374 -10.66573 -10.61296 -10.59220 -10.31398 -9.85532 -9.81722 -9.66635 -6.84507 -2.85266 -0.56409 -0.30330 1.58577 1.92093 2.11836 2.20798 2.26959 2.81434 2.85721 3.38768 3.47926 3.65434 3.69482 3.74391 3.81678 3.84205 3.88245 4.04068 4.10433 4.15867 4.22064 4.25081 4.32696 4.40026 4.46852 4.53910 4.62376 4.67883 4.71524 4.74232 4.79083 4.88284 4.92232 4.94579 5.00482 5.02424 5.04560 5.24844 5.30298 5.37871 5.41688 5.53964 5.58293 5.71502 6.06841 6.35604 6.37788 6.47296 7.12703 9.10675 Molecular weight = 329.16amu Principal moments of inertia in cm(-1) A = 0.015533 B = 0.002806 C = 0.002508 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1802.130099 B = 9977.394216 C =11160.344807 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.580 6.580 2 C 0.514 3.486 3 C -0.153 4.153 4 C 0.118 3.882 5 O -0.459 6.459 6 O -0.776 6.776 7 C 0.261 3.739 8 C -0.118 4.118 9 C -0.045 4.045 10 C -0.070 4.070 11 C -0.064 4.064 12 C -0.079 4.079 13 N -0.609 5.609 14 C 0.113 3.887 15 C -0.116 4.116 16 C -0.070 4.070 17 C 0.003 3.997 18 C 0.072 3.928 19 N -0.416 5.416 20 N -0.227 5.227 21 N -0.223 5.223 22 N -0.397 5.397 23 C -0.111 4.111 24 C 0.111 3.889 25 H 0.103 0.897 26 H 0.145 0.855 27 H 0.107 0.893 28 H 0.325 0.675 29 H 0.180 0.820 30 H 0.217 0.783 31 H 0.211 0.789 32 H 0.204 0.796 33 H 0.062 0.938 34 H 0.113 0.887 35 H 0.078 0.922 36 H 0.051 0.949 37 H 0.050 0.950 38 H 0.083 0.917 39 H 0.078 0.922 40 H 0.075 0.925 41 H 0.090 0.910 42 H 0.082 0.918 43 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.845 28.431 3.563 29.459 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 -0.460 6.460 2 C 0.304 3.696 3 C -0.193 4.193 4 C 0.054 3.946 5 O -0.405 6.405 6 O -0.605 6.605 7 C 0.253 3.747 8 C -0.136 4.136 9 C -0.062 4.062 10 C -0.087 4.087 11 C -0.081 4.081 12 C -0.079 4.079 13 N -0.342 5.342 14 C -0.009 4.009 15 C -0.154 4.154 16 C -0.090 4.090 17 C -0.038 4.038 18 C -0.211 4.211 19 N -0.280 5.280 20 N -0.219 5.219 21 N -0.215 5.215 22 N -0.261 5.261 23 C -0.149 4.149 24 C -0.012 4.012 25 H 0.121 0.879 26 H 0.162 0.838 27 H 0.123 0.877 28 H 0.158 0.842 29 H 0.197 0.803 30 H 0.234 0.766 31 H 0.227 0.773 32 H 0.221 0.779 33 H 0.081 0.919 34 H 0.131 0.869 35 H 0.096 0.904 36 H 0.070 0.930 37 H 0.069 0.931 38 H 0.101 0.899 39 H 0.097 0.903 40 H 0.093 0.907 41 H 0.109 0.891 42 H 0.101 0.899 43 H 0.085 0.915 Dipole moment (debyes) X Y Z Total from point charges -6.041 28.732 3.561 29.576 hybrid contribution -1.828 -1.563 -1.454 2.810 sum -7.868 27.169 2.107 28.364 Atomic orbital electron populations 1.90688 1.15886 1.87794 1.51657 1.20989 0.87614 0.86205 0.74835 1.22378 0.99312 0.90711 1.06879 1.20390 0.92880 0.88882 0.92475 1.95134 1.58648 1.58226 1.28518 1.93387 1.70893 1.42753 1.53477 1.30164 0.83639 0.92355 0.68508 1.22314 0.96193 0.91183 1.03885 1.22059 0.93022 1.02540 0.88570 1.22330 0.96499 0.91248 0.98588 1.21728 0.92169 0.97695 0.96512 1.22383 0.99679 0.95147 0.90731 1.48233 1.07509 1.05785 1.72644 1.21936 0.78050 1.02445 0.98471 1.21878 0.99717 0.94935 0.98868 1.20968 0.95375 0.95247 0.97433 1.19692 0.84084 1.00424 0.99564 1.26144 0.99608 0.93409 1.01971 1.74578 1.01738 1.26458 1.25242 1.77898 1.08722 1.15688 1.19545 1.77874 1.21329 1.07046 1.15222 1.74538 0.96034 1.29410 1.26070 1.21833 0.93605 1.00849 0.98591 1.21584 0.97311 0.83364 0.98911 0.87911 0.83777 0.87708 0.84183 0.80321 0.76634 0.77264 0.77904 0.91920 0.86860 0.90380 0.92996 0.93137 0.89882 0.90314 0.90652 0.89119 0.89917 0.91536 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 126. 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 -22.27 14.87 9.23 0.14 -22.13 16 2 C 0.51 15.09 7.59 87.66 0.67 15.76 16 3 C -0.15 -3.12 3.73 29.85 0.11 -3.01 16 4 C 0.12 2.79 3.12 29.79 0.09 2.88 16 5 O -0.46 -17.68 14.02 -122.39 -1.72 -19.40 16 6 O -0.78 -34.22 18.54 -128.58 -2.38 -36.61 16 7 C 0.26 4.67 10.28 22.77 0.23 4.90 16 8 C -0.12 -0.75 10.09 22.44 0.23 -0.52 16 9 C -0.05 0.20 10.04 22.27 0.22 0.43 16 10 C -0.07 0.43 10.04 22.34 0.22 0.66 16 11 C -0.06 0.00 10.04 22.24 0.22 0.22 16 12 C -0.08 -0.98 5.56 -19.69 -0.11 -1.09 16 13 N -0.61 -16.43 2.97 -818.15 -2.43 -18.86 16 14 C 0.11 2.77 6.37 86.51 0.55 3.32 16 15 C -0.12 -3.46 5.21 30.82 0.16 -3.30 16 16 C -0.07 -2.24 2.14 -10.76 -0.02 -2.27 16 17 C 0.00 0.11 5.32 29.85 0.16 0.27 16 18 C 0.07 3.74 6.81 138.58 0.94 4.68 16 19 N -0.42 -24.61 12.43 -51.30 -0.64 -25.25 16 20 N -0.23 -14.26 13.47 37.02 0.50 -13.76 16 21 N -0.22 -13.75 13.47 37.02 0.50 -13.25 16 22 N -0.40 -22.37 11.71 -51.30 -0.60 -22.97 16 23 C -0.11 -2.81 5.36 30.66 0.16 -2.65 16 24 C 0.11 3.00 6.43 86.35 0.55 3.56 16 25 H 0.10 2.08 7.93 -2.38 -0.02 2.06 16 26 H 0.14 1.53 7.70 -2.39 -0.02 1.51 16 27 H 0.11 2.55 7.91 -2.39 -0.02 2.54 16 28 H 0.33 13.85 9.30 -74.06 -0.69 13.16 16 29 H 0.18 0.99 8.06 -2.91 -0.02 0.97 16 30 H 0.22 -2.79 8.06 -2.91 -0.02 -2.81 16 31 H 0.21 -3.00 8.06 -2.91 -0.02 -3.03 16 32 H 0.20 -1.22 8.06 -2.91 -0.02 -1.25 16 33 H 0.06 1.63 8.14 -2.39 -0.02 1.61 16 34 H 0.11 2.02 5.93 -2.39 -0.01 2.00 16 35 H 0.08 2.13 8.14 -2.39 -0.02 2.11 16 36 H 0.05 1.96 6.77 -2.39 -0.02 1.95 16 37 H 0.05 1.83 8.14 -2.39 -0.02 1.81 16 38 H 0.08 2.87 8.14 -2.39 -0.02 2.86 16 39 H 0.08 2.81 8.14 -2.38 -0.02 2.79 16 40 H 0.07 1.82 8.14 -2.39 -0.02 1.80 16 41 H 0.09 2.06 8.14 -2.38 -0.02 2.04 16 42 H 0.08 2.41 7.01 -2.39 -0.02 2.39 16 43 H 0.07 1.78 8.14 -2.39 -0.02 1.76 16 Total: -1.00 -108.85 359.50 -3.27 -112.12 By element: Atomic # 1 Polarization: 37.31 SS G_CDS: -1.04 Total: 36.26 kcal Atomic # 6 Polarization: 19.44 SS G_CDS: 4.40 Total: 23.84 kcal Atomic # 7 Polarization: -91.42 SS G_CDS: -2.67 Total: -94.09 kcal Atomic # 8 Polarization: -74.18 SS G_CDS: -3.96 Total: -78.14 kcal Total: -108.85 -3.27 -112.12 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. REAL300019878766.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 233.366 kcal (2) G-P(sol) polarization free energy of solvation -108.855 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 124.511 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.270 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.125 kcal (6) G-S(sol) free energy of system = (1) + (5) 121.241 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.82 seconds