Wall clock time and date at job start Mon Jan 13 2020 19:31:18 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 1.21278 * 1 3 3 C 1.50703 * 119.99985 * 2 1 4 4 C 1.53000 * 109.46912 * 359.97438 * 3 2 1 5 5 C 1.50706 * 109.46735 * 180.02562 * 4 3 2 6 6 C 1.38064 * 120.13710 * 264.99386 * 5 4 3 7 7 C 1.38403 * 120.05063 * 179.97438 * 6 5 4 8 8 C 1.38360 * 120.38221 * 0.02562 * 7 6 5 9 9 C 1.37973 * 120.07505 * 359.97438 * 8 7 6 10 10 C 1.39084 * 120.14533 * 84.72366 * 5 4 3 11 Xx 1.57030 * 132.97208 * 0.58773 * 10 5 4 12 11 O 1.41996 * 126.48113 * 359.40663 * 11 10 5 13 12 O 1.42111 * 107.04150 * 179.60042 * 11 10 5 14 13 C 1.42659 * 108.78508 * 359.80858 * 13 11 10 15 14 N 1.34777 * 119.99854 * 179.97438 * 2 1 3 16 15 C 1.46496 * 120.00271 * 0.02562 * 15 2 1 17 16 C 1.50694 * 109.47347 * 84.99640 * 16 15 2 18 17 N 1.32507 * 126.60427 * 44.68273 * 17 16 15 19 18 N 1.28937 * 107.59862 * 179.87060 * 18 17 16 20 19 N 1.28762 * 109.00187 * 0.40569 * 19 18 17 21 20 N 1.28929 * 109.01192 * 359.74696 * 20 19 18 22 21 C 1.50695 * 109.47162 * 204.99813 * 16 15 2 23 22 C 1.38244 * 119.99997 * 319.72448 * 22 16 15 24 23 C 1.38237 * 119.99899 * 179.76863 * 23 22 16 25 24 C 1.38236 * 119.99802 * 0.50204 * 24 23 22 26 25 C 1.38230 * 120.00316 * 359.75263 * 25 24 23 27 26 C 1.38235 * 120.00213 * 140.00035 * 22 16 15 28 27 H 1.09002 * 109.47152 * 239.99552 * 3 2 1 29 28 H 1.09001 * 109.46980 * 119.99652 * 3 2 1 30 29 H 1.09001 * 109.47194 * 299.99742 * 4 3 2 31 30 H 1.08992 * 109.47399 * 59.99914 * 4 3 2 32 31 H 1.07996 * 119.97584 * 0.02562 * 6 5 4 33 32 H 1.08000 * 119.80522 * 180.02562 * 7 6 5 34 33 H 1.08004 * 119.96440 * 179.97438 * 8 7 6 35 34 H 0.96697 * 113.99931 * 180.20026 * 12 11 10 36 35 H 1.08998 * 109.50724 * 240.01908 * 14 13 11 37 36 H 1.09004 * 109.46853 * 119.96756 * 14 13 11 38 37 H 0.97005 * 119.99463 * 180.02562 * 15 2 1 39 38 H 1.09001 * 109.47199 * 324.99664 * 16 15 2 40 39 H 1.07994 * 119.99777 * 0.02562 * 23 22 16 41 40 H 1.07992 * 119.99593 * 180.23185 * 24 23 22 42 41 H 1.07998 * 119.99895 * 179.72548 * 25 24 23 43 42 H 1.08002 * 120.00477 * 179.97438 * 26 25 24 44 43 H 1.08001 * 119.99786 * 359.97438 * 27 22 16 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 1.7256 3.7731 -0.0013 6 6 1.9819 4.4262 1.1879 7 6 2.6746 5.6244 1.1852 8 6 3.1139 6.1761 -0.0051 9 6 2.8635 5.5324 -1.1995 10 6 2.1707 4.3221 -1.1992 11 8 1.4192 2.6839 -3.1702 12 8 2.7024 4.8491 -3.4867 13 6 3.2046 5.8701 -2.6262 14 7 1.8866 -1.1672 0.0005 15 6 1.1542 -2.4359 0.0005 16 6 0.7962 -2.8094 -1.4149 17 7 1.5915 -2.7492 -2.4731 18 7 0.9148 -3.1550 -3.4928 19 7 -0.2771 -3.4582 -3.1113 20 7 -0.3761 -3.2554 -1.8419 21 6 2.0180 -3.5146 0.6015 22 6 3.3672 -3.5652 0.3046 23 6 4.1605 -4.5519 0.8597 24 6 3.6026 -5.4942 1.7034 25 6 2.2525 -5.4467 1.9961 26 6 1.4601 -4.4570 1.4451 27 1 2.5930 1.3628 -0.8900 28 1 2.5929 1.3629 0.8900 29 1 0.3457 2.4101 -0.8909 30 1 0.3450 2.4105 0.8890 31 1 1.6424 4.0013 2.1209 32 1 2.8732 6.1316 2.1178 33 1 3.6535 7.1117 0.0007 34 1 1.4549 2.5772 -4.1306 35 1 2.7518 6.8253 -2.8918 36 1 4.2870 5.9376 -2.7357 37 1 2.8567 -1.1672 0.0009 38 1 0.2433 -2.3296 0.5896 39 1 3.8022 -2.8315 -0.3576 40 1 5.2152 -4.5892 0.6307 41 1 4.2215 -6.2676 2.1336 42 1 1.8165 -6.1831 2.6549 43 1 0.4053 -4.4198 1.6738 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300019838210.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 19:31:18 Heat of formation + Delta-G solvation = 181.571729 kcal Electronic energy + Delta-G solvation = -31828.421060 eV Core-core repulsion = 27303.490975 eV Total energy + Delta-G solvation = -4524.930085 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 351.147 amu Computer time = 10.99 seconds Orbital eigenvalues (eV) -40.95219 -40.37952 -39.50700 -38.63858 -35.59355 -34.89110 -34.03349 -32.19558 -31.52506 -31.01348 -30.64095 -30.39429 -30.01160 -29.23859 -26.11055 -25.83934 -24.44503 -22.48361 -22.10273 -21.42738 -21.08188 -20.44480 -19.99281 -19.21669 -17.42268 -16.81482 -16.45103 -16.23365 -15.57933 -15.35065 -15.09583 -15.03064 -14.82224 -14.61624 -14.54972 -14.13583 -13.89612 -13.81287 -13.60546 -13.37190 -13.22551 -13.08473 -12.87832 -12.66757 -12.47251 -12.20297 -12.10178 -11.70333 -11.67290 -11.15317 -10.91038 -10.76555 -10.65991 -10.01594 -9.94976 -9.81103 -9.47862 -9.15566 -9.08608 -8.85540 -8.70146 -8.64500 -8.34091 -8.23928 -8.19732 -7.53038 -5.59364 -2.01922 0.28167 0.34638 1.58829 1.67348 2.71408 3.02591 3.45155 3.76374 3.83769 4.03498 4.12279 4.27895 4.35304 4.42652 4.67123 4.68744 4.86391 4.98567 5.02946 5.14259 5.15806 5.20344 5.25876 5.33738 5.35286 5.36161 5.42407 5.47632 5.54034 5.58360 5.73114 5.75282 5.78102 5.83455 5.92266 5.98523 6.06847 6.21296 6.31513 6.43992 6.69493 6.72771 6.74770 6.95599 7.24189 7.27824 7.54758 7.92929 8.12483 8.15030 8.64109 8.71832 11.47882 Molecular weight = 351.15amu Principal moments of inertia in cm(-1) A = 0.011882 B = 0.002874 C = 0.002568 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2355.952087 B = 9741.868604 C =10902.807406 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.533 6.533 2 C 0.518 3.482 3 C -0.133 4.133 4 C -0.069 4.069 5 C -0.076 4.076 6 C -0.087 4.087 7 C -0.099 4.099 8 C -0.108 4.108 9 C -0.079 4.079 10 C 0.255 3.745 11 O -0.509 6.509 12 O -0.476 6.476 13 C 0.094 3.906 14 N -0.709 5.709 15 C 0.301 3.699 16 C 0.046 3.954 17 N -0.374 5.374 18 N -0.198 5.198 19 N -0.197 5.197 20 N -0.375 5.375 21 C -0.071 4.071 22 C -0.099 4.099 23 C -0.122 4.122 24 C -0.127 4.127 25 C -0.123 4.123 26 C -0.103 4.103 27 H 0.099 0.901 28 H 0.094 0.906 29 H 0.101 0.899 30 H 0.095 0.905 31 H 0.162 0.838 32 H 0.150 0.850 33 H 0.158 0.842 34 H 0.360 0.640 35 H 0.065 0.935 36 H 0.065 0.935 37 H 0.397 0.603 38 H 0.101 0.899 39 H 0.124 0.876 40 H 0.120 0.880 41 H 0.117 0.883 42 H 0.120 0.880 43 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.061 16.568 17.746 26.679 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 -0.410 6.410 2 C 0.303 3.697 3 C -0.173 4.173 4 C -0.106 4.106 5 C -0.076 4.076 6 C -0.105 4.105 7 C -0.117 4.117 8 C -0.125 4.125 9 C -0.079 4.079 10 C 0.239 3.761 11 O -0.343 6.343 12 O -0.415 6.415 13 C 0.012 3.988 14 N -0.361 5.361 15 C 0.193 3.807 16 C -0.236 4.236 17 N -0.239 5.239 18 N -0.190 5.190 19 N -0.189 5.189 20 N -0.240 5.240 21 C -0.072 4.072 22 C -0.117 4.117 23 C -0.140 4.140 24 C -0.145 4.145 25 C -0.141 4.141 26 C -0.122 4.122 27 H 0.118 0.882 28 H 0.112 0.888 29 H 0.119 0.881 30 H 0.113 0.887 31 H 0.180 0.820 32 H 0.168 0.832 33 H 0.176 0.824 34 H 0.198 0.802 35 H 0.082 0.918 36 H 0.083 0.917 37 H 0.232 0.768 38 H 0.119 0.881 39 H 0.141 0.859 40 H 0.138 0.862 41 H 0.135 0.865 42 H 0.138 0.862 43 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges 9.809 16.241 17.165 25.586 hybrid contribution 0.663 -0.142 -0.525 0.858 sum 10.473 16.100 16.640 25.412 Atomic orbital electron populations 1.90731 1.13823 1.87478 1.48927 1.20324 0.88237 0.85135 0.75987 1.21616 0.99005 0.91922 1.04800 1.20461 0.96805 0.86862 1.06507 1.20682 0.99457 1.00020 0.87450 1.21219 0.99405 0.95028 0.94799 1.21465 0.96108 0.95169 0.98923 1.21046 1.01182 1.01041 0.89279 1.23413 0.96274 0.89746 0.98499 1.30714 1.00640 0.85408 0.59296 1.93469 1.78875 1.35477 1.26522 1.94987 1.78503 1.38076 1.29950 1.20515 0.98596 0.94920 0.84745 1.45899 1.09972 1.05189 1.75015 1.17303 0.93298 0.80040 0.90025 1.25334 0.91187 1.10851 0.96265 1.74663 1.30711 1.21858 0.96690 1.77898 1.00476 1.17735 1.22869 1.77913 1.14911 1.21874 1.04192 1.74749 1.23231 1.20210 1.05788 1.19884 0.94098 0.97041 0.96202 1.20967 0.93365 0.98968 0.98400 1.21069 0.99665 0.95424 0.97888 1.21077 0.95277 0.98978 0.99159 1.21047 0.93998 0.98467 1.00568 1.21013 0.99971 0.94584 0.96599 0.88231 0.88776 0.88101 0.88679 0.82036 0.83198 0.82445 0.80217 0.91780 0.91746 0.76775 0.88079 0.85854 0.86242 0.86473 0.86207 0.85791 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 122. 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 -0.53 -12.32 15.64 5.56 0.09 -12.23 16 2 C 0.52 9.70 7.79 -10.98 -0.09 9.62 16 3 C -0.13 -1.79 5.68 -27.88 -0.16 -1.94 16 4 C -0.07 -0.88 4.62 -27.88 -0.13 -1.00 16 5 C -0.08 -0.75 5.16 -104.37 -0.54 -1.29 16 6 C -0.09 -0.50 9.69 -39.58 -0.38 -0.88 16 7 C -0.10 -0.40 10.04 -39.48 -0.40 -0.80 16 8 C -0.11 -0.57 10.04 -39.63 -0.40 -0.97 16 9 C -0.08 -0.75 6.31 -104.35 -0.66 -1.41 16 10 C 0.26 3.16 9.97 -38.81 -0.39 2.77 16 11 O -0.51 -10.19 17.75 -56.57 -1.00 -11.19 16 12 O -0.48 -8.56 15.05 -56.57 -0.85 -9.41 16 13 C 0.09 1.11 7.74 35.92 0.28 1.39 16 14 N -0.71 -13.22 5.01 -56.07 -0.28 -13.50 16 15 C 0.30 6.63 2.71 -70.24 -0.19 6.44 16 16 C 0.05 1.32 7.16 -155.99 -1.12 0.20 16 17 N -0.37 -11.39 12.45 32.58 0.41 -10.98 16 18 N -0.20 -6.55 13.46 60.35 0.81 -5.74 16 19 N -0.20 -6.61 13.46 60.35 0.81 -5.80 16 20 N -0.37 -11.95 12.45 32.58 0.41 -11.55 16 21 C -0.07 -1.33 4.94 -104.62 -0.52 -1.85 16 22 C -0.10 -1.68 9.05 -39.58 -0.36 -2.04 16 23 C -0.12 -1.77 10.05 -39.58 -0.40 -2.17 16 24 C -0.13 -1.72 10.05 -39.59 -0.40 -2.12 16 25 C -0.12 -1.76 10.05 -39.58 -0.40 -2.16 16 26 C -0.10 -1.76 9.67 -39.58 -0.38 -2.14 16 27 H 0.10 1.45 8.14 -51.93 -0.42 1.03 16 28 H 0.09 0.86 8.14 -51.93 -0.42 0.44 16 29 H 0.10 1.69 7.30 -51.93 -0.38 1.31 16 30 H 0.09 1.05 8.01 -51.93 -0.42 0.64 16 31 H 0.16 0.51 8.06 -52.49 -0.42 0.09 16 32 H 0.15 0.13 8.06 -52.49 -0.42 -0.30 16 33 H 0.16 0.35 8.06 -52.48 -0.42 -0.07 16 34 H 0.36 6.38 9.30 45.56 0.42 6.80 16 35 H 0.06 0.65 8.14 -51.93 -0.42 0.23 16 36 H 0.07 0.66 8.14 -51.93 -0.42 0.23 16 37 H 0.40 6.20 6.89 -40.82 -0.28 5.92 16 38 H 0.10 2.30 7.44 -51.93 -0.39 1.92 16 39 H 0.12 2.07 6.93 -52.49 -0.36 1.70 16 40 H 0.12 1.41 8.06 -52.49 -0.42 0.99 16 41 H 0.12 1.24 8.06 -52.49 -0.42 0.82 16 42 H 0.12 1.39 8.06 -52.49 -0.42 0.96 16 43 H 0.12 2.01 8.04 -52.49 -0.42 1.59 16 LS Contribution 380.78 15.07 5.74 5.74 Total: -1.00 -44.17 380.78 -6.54 -50.71 By element: Atomic # 1 Polarization: 30.35 SS G_CDS: -6.05 Total: 24.30 kcal Atomic # 6 Polarization: 6.27 SS G_CDS: -6.61 Total: -0.35 kcal Atomic # 7 Polarization: -49.72 SS G_CDS: 2.15 Total: -47.57 kcal Atomic # 8 Polarization: -31.06 SS G_CDS: -1.77 Total: -32.83 kcal Total LS contribution 5.74 Total: 5.74 kcal Total: -44.17 -6.54 -50.71 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. REAL300019838210.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 232.283 kcal (2) G-P(sol) polarization free energy of solvation -44.168 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 188.114 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.543 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.711 kcal (6) G-S(sol) free energy of system = (1) + (5) 181.572 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.99 seconds