Wall clock time and date at job start Mon Jan 13 2020 19:53:44 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 1.21286 * 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV 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 19:53:44 Heat of formation + Delta-G solvation = 156.173955 kcal Electronic energy + Delta-G solvation = -29546.967715 eV Core-core repulsion = 25250.077103 eV Total energy + Delta-G solvation = -4296.890612 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 = 2.65 seconds Orbital eigenvalues (eV) -41.02369 -40.52256 -39.91197 -37.65359 -35.87764 -34.05488 -32.21251 -32.01066 -31.49143 -31.09409 -30.49734 -30.13109 -29.67447 -26.98602 -24.94432 -23.38878 -23.16433 -22.77633 -21.39416 -20.57421 -20.22780 -19.21682 -18.74802 -17.69767 -16.77524 -16.42858 -16.01114 -15.59757 -15.43055 -14.72060 -14.60596 -14.48967 -14.38532 -14.21620 -14.08153 -13.86001 -13.47370 -13.40017 -13.27183 -12.99521 -12.97589 -12.65546 -12.23199 -12.02078 -11.79006 -11.58022 -11.50628 -11.06183 -10.66620 -10.63064 -10.32668 -10.26285 -10.13384 -10.05336 -9.83077 -9.69711 -9.49446 -8.95707 -8.84543 -8.53088 -8.28605 -8.26791 -7.55631 -5.77499 -2.19189 0.13760 0.20676 2.59388 2.70978 3.03437 3.59753 3.70499 4.00935 4.19277 4.21889 4.37208 4.45353 4.59728 4.63469 4.73859 4.89850 4.91490 4.95181 5.08154 5.14937 5.19009 5.22858 5.26650 5.35354 5.42088 5.43982 5.58283 5.62256 5.64889 5.65276 5.85457 5.92686 6.03930 6.06222 6.19767 6.20296 6.29233 6.33959 6.46737 6.52980 6.78441 6.80730 7.21620 7.47662 7.59723 8.07015 8.18390 8.25117 8.67136 11.42900 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 -0.538 6.538 2 C 0.520 3.480 3 C -0.159 4.159 4 C 0.130 3.870 5 O -0.375 6.375 6 O -0.592 6.592 7 C 0.242 3.758 8 C -0.123 4.123 9 C -0.082 4.082 10 C -0.104 4.104 11 C -0.091 4.091 12 C -0.075 4.075 13 N -0.610 5.610 14 C 0.106 3.894 15 C -0.123 4.123 16 C -0.076 4.076 17 C 0.003 3.997 18 C 0.059 3.941 19 N -0.392 5.392 20 N -0.201 5.201 21 N -0.202 5.202 22 N -0.390 5.390 23 C -0.127 4.127 24 C 0.113 3.887 25 H 0.100 0.900 26 H 0.100 0.900 27 H 0.103 0.897 28 H 0.350 0.650 29 H 0.164 0.836 30 H 0.160 0.840 31 H 0.152 0.848 32 H 0.162 0.838 33 H 0.068 0.932 34 H 0.080 0.920 35 H 0.064 0.936 36 H 0.087 0.913 37 H 0.071 0.929 38 H 0.064 0.936 39 H 0.066 0.934 40 H 0.065 0.935 41 H 0.075 0.925 42 H 0.089 0.911 43 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.062 24.555 -1.405 26.574 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 -0.415 6.415 2 C 0.308 3.692 3 C -0.199 4.199 4 C 0.066 3.934 5 O -0.314 6.314 6 O -0.423 6.423 7 C 0.226 3.774 8 C -0.141 4.141 9 C -0.099 4.099 10 C -0.121 4.121 11 C -0.109 4.109 12 C -0.076 4.076 13 N -0.343 5.343 14 C -0.016 4.016 15 C -0.161 4.161 16 C -0.096 4.096 17 C -0.038 4.038 18 C -0.224 4.224 19 N -0.257 5.257 20 N -0.193 5.193 21 N -0.194 5.194 22 N -0.254 5.254 23 C -0.165 4.165 24 C -0.009 4.009 25 H 0.118 0.882 26 H 0.118 0.882 27 H 0.119 0.881 28 H 0.186 0.814 29 H 0.181 0.819 30 H 0.178 0.822 31 H 0.170 0.830 32 H 0.180 0.820 33 H 0.086 0.914 34 H 0.099 0.901 35 H 0.083 0.917 36 H 0.106 0.894 37 H 0.089 0.911 38 H 0.083 0.917 39 H 0.085 0.915 40 H 0.084 0.916 41 H 0.094 0.906 42 H 0.108 0.892 43 H 0.083 0.917 Dipole moment (debyes) X Y Z Total from point charges -9.334 24.776 -1.419 26.514 hybrid contribution -1.277 -0.599 -0.576 1.523 sum -10.611 24.176 -1.995 26.478 Atomic orbital electron populations 1.90700 1.13785 1.87190 1.49841 1.20315 0.87889 0.85032 0.75943 1.22324 0.99553 0.93119 1.04916 1.20101 0.92558 0.87013 0.93749 1.95004 1.62214 1.45394 1.28831 1.93481 1.71439 1.36907 1.40510 1.31032 0.83291 0.90681 0.72435 1.21680 0.96782 0.93602 1.02053 1.21249 0.96534 1.00912 0.91236 1.21527 0.98843 0.93367 0.98396 1.21191 0.94944 0.96635 0.98164 1.22986 0.98356 0.95634 0.90627 1.48162 1.07239 1.05830 1.73112 1.21951 0.78700 1.01114 0.99870 1.21998 1.02180 0.94840 0.97103 1.21054 0.93251 0.95481 0.99848 1.19420 0.88183 0.98743 0.97429 1.25189 0.97164 0.95379 1.04639 1.74618 1.02032 1.25026 1.23975 1.77934 1.07674 1.15073 1.18596 1.77922 1.20106 1.06731 1.14605 1.74582 0.96036 1.29163 1.25660 1.21968 0.96233 0.99886 0.98393 1.21583 0.97557 0.83133 0.98638 0.88176 0.88175 0.88066 0.81439 0.81874 0.82213 0.82997 0.82040 0.91356 0.90121 0.91692 0.89439 0.91100 0.91688 0.91525 0.91583 0.90648 0.89231 0.91665 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 34. 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 -0.54 -9.89 14.87 -7.28 -0.11 -10.00 16 2 C 0.52 7.73 7.59 -10.99 -0.08 7.65 16 3 C -0.16 -1.78 3.73 -27.89 -0.10 -1.88 16 4 C 0.13 1.54 3.12 -27.97 -0.09 1.46 16 5 O -0.38 -6.23 14.02 -63.05 -0.88 -7.11 16 6 O -0.59 -9.54 18.54 -56.57 -1.05 -10.59 16 7 C 0.24 2.27 10.28 -38.81 -0.40 1.87 16 8 C -0.12 -0.67 10.09 -39.33 -0.40 -1.07 16 9 C -0.08 -0.21 10.04 -39.59 -0.40 -0.61 16 10 C -0.10 -0.26 10.04 -39.47 -0.40 -0.66 16 11 C -0.09 -0.40 10.04 -39.62 -0.40 -0.80 16 12 C -0.08 -0.61 5.56 -104.36 -0.58 -1.19 16 13 N -0.61 -8.61 2.97 -172.53 -0.51 -9.12 16 14 C 0.11 1.42 6.37 -3.49 -0.02 1.40 16 15 C -0.12 -2.00 5.21 -26.39 -0.14 -2.13 16 16 C -0.08 -1.30 2.14 -90.58 -0.19 -1.49 16 17 C 0.00 0.06 5.32 -27.88 -0.15 -0.09 16 18 C 0.06 1.57 6.81 -156.73 -1.07 0.50 16 19 N -0.39 -11.70 12.43 32.43 0.40 -11.29 16 20 N -0.20 -6.34 13.47 60.35 0.81 -5.53 16 21 N -0.20 -6.29 13.47 60.35 0.81 -5.48 16 22 N -0.39 -11.25 11.71 32.43 0.38 -10.87 16 23 C -0.13 -1.76 5.36 -26.64 -0.14 -1.90 16 24 C 0.11 1.58 6.43 -3.73 -0.02 1.55 16 25 H 0.10 1.08 7.93 -51.93 -0.41 0.67 16 26 H 0.10 0.82 7.70 -51.93 -0.40 0.42 16 27 H 0.10 1.23 7.91 -51.93 -0.41 0.82 16 28 H 0.35 4.83 9.30 45.56 0.42 5.26 16 29 H 0.16 0.69 8.06 -52.48 -0.42 0.27 16 30 H 0.16 -0.08 8.06 -52.48 -0.42 -0.50 16 31 H 0.15 -0.02 8.06 -52.49 -0.42 -0.44 16 32 H 0.16 0.39 8.06 -52.48 -0.42 -0.04 16 33 H 0.07 0.93 8.14 -51.93 -0.42 0.51 16 34 H 0.08 0.88 5.93 -51.93 -0.31 0.57 16 35 H 0.06 1.01 8.14 -51.93 -0.42 0.59 16 36 H 0.09 1.74 6.77 -51.93 -0.35 1.39 16 37 H 0.07 1.32 8.14 -51.93 -0.42 0.90 16 38 H 0.06 1.24 8.14 -51.93 -0.42 0.82 16 39 H 0.07 1.28 8.14 -51.93 -0.42 0.85 16 40 H 0.07 0.91 8.14 -51.93 -0.42 0.48 16 41 H 0.07 0.95 8.14 -51.92 -0.42 0.53 16 42 H 0.09 1.30 7.01 -51.93 -0.36 0.94 16 43 H 0.07 0.88 8.14 -51.93 -0.42 0.46 16 LS Contribution 359.50 15.07 5.42 5.42 Total: -1.00 -41.27 359.50 -6.20 -47.47 By element: Atomic # 1 Polarization: 21.39 SS G_CDS: -6.90 Total: 14.49 kcal Atomic # 6 Polarization: 7.19 SS G_CDS: -4.58 Total: 2.62 kcal Atomic # 7 Polarization: -44.19 SS G_CDS: 1.90 Total: -42.30 kcal Atomic # 8 Polarization: -25.66 SS G_CDS: -2.04 Total: -27.70 kcal Total LS contribution 5.42 Total: 5.42 kcal Total: -41.27 -6.20 -47.47 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 203.645 kcal (2) G-P(sol) polarization free energy of solvation -41.271 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 162.375 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.201 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.471 kcal (6) G-S(sol) free energy of system = (1) + (5) 156.174 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.65 seconds