Wall clock time and date at job start Wed Jan 15 2020 12:24:20 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 1.21517 * 1 3 3 N 1.34776 * 119.99765 * 2 1 4 4 C 1.46496 * 120.00252 * 0.02562 * 3 2 1 5 5 C 1.55156 * 111.00845 * 204.99966 * 4 3 2 6 6 C 1.54320 * 102.94506 * 206.42368 * 5 4 3 7 7 N 1.47025 * 107.26988 * 22.19413 * 6 5 4 8 8 C 1.34779 * 125.64658 * 181.02410 * 7 6 5 9 9 O 1.21591 * 120.00134 * 180.02562 * 8 7 6 10 10 C 1.47512 * 120.00164 * 0.02562 * 8 7 6 11 11 N 1.31177 * 122.57791 * 0.02609 * 10 8 7 12 12 S 1.56192 * 108.93353 * 179.97438 * 11 10 8 13 13 N 1.69342 * 97.40139 * 359.97438 * 12 11 10 14 14 C 1.30924 * 106.29588 * 359.97438 * 13 12 11 15 15 O 1.35792 * 123.73228 * 180.02562 * 14 13 12 16 16 C 1.47418 * 108.70443 * 1.28549 * 7 6 5 17 17 C 1.48098 * 120.00244 * 180.02562 * 2 1 3 18 18 C 1.39555 * 119.96660 * 179.71967 * 17 2 1 19 19 C 1.37940 * 119.91135 * 179.78263 * 18 17 2 20 20 C 1.39094 * 119.90351 * 0.47708 * 19 18 17 21 21 C 1.39435 * 120.34783 * 359.77623 * 20 19 18 22 22 C 1.37891 * 119.79942 * 359.97438 * 21 20 19 23 23 C 1.50546 * 107.92126 * 179.97438 * 21 20 19 24 24 O 1.42650 * 109.35411 * 0.02562 * 23 21 20 25 Xx 1.42094 * 108.78659 * 359.97438 * 24 23 21 26 25 O 1.41993 * 126.47511 * 180.02562 * 25 24 23 27 26 H 0.97002 * 120.00111 * 180.02562 * 3 2 1 28 27 H 1.09001 * 110.88611 * 328.88424 * 4 3 2 29 28 H 1.08996 * 110.72144 * 88.05915 * 5 4 3 30 29 H 1.09001 * 110.87219 * 324.86001 * 5 4 3 31 30 H 1.08997 * 109.88499 * 262.77821 * 6 5 4 32 31 H 1.09002 * 110.01561 * 141.68150 * 6 5 4 33 32 H 1.09000 * 110.36591 * 94.48276 * 16 7 6 34 33 H 1.08998 * 110.37165 * 216.80907 * 16 7 6 35 34 H 1.08004 * 120.04156 * 359.97438 * 18 17 2 36 35 H 1.07997 * 120.04442 * 180.23016 * 19 18 17 37 36 H 1.08007 * 120.01694 * 180.02562 * 22 21 20 38 37 H 1.09008 * 109.50293 * 119.98514 * 23 21 20 39 38 H 1.08993 * 109.50509 * 240.01504 * 23 21 20 40 39 H 0.96702 * 113.99972 * 0.02562 * 26 25 24 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 1.2152 0.0000 0.0000 3 7 1.8890 1.1672 0.0000 4 6 1.1565 2.4359 0.0006 5 6 2.0150 3.5741 -0.6116 6 6 1.4439 4.8391 0.0631 7 7 0.7843 4.4110 1.3054 8 6 0.1435 5.2191 2.1732 9 8 -0.3675 4.7537 3.1735 10 6 0.0619 6.6681 1.9092 11 7 0.5940 7.2236 0.8467 12 16 0.3192 8.7606 0.8868 13 7 -0.5414 8.7903 2.3449 14 6 -0.5886 7.5525 2.7690 15 8 -1.2022 7.1722 3.9191 16 6 0.9454 2.9527 1.4480 17 6 1.9557 -1.2825 -0.0006 18 6 3.3513 -1.2817 -0.0065 19 6 4.0399 -2.4769 -0.0025 20 6 3.3413 -3.6797 -0.0026 21 6 1.9469 -3.6845 -0.0020 22 6 1.2575 -2.4903 -0.0008 23 6 1.4887 -5.1185 -0.0030 24 8 2.6268 -5.9785 -0.0035 25 8 5.1423 -5.6525 -0.0045 26 1 2.8590 1.1673 -0.0004 27 1 0.2070 2.3366 -0.5254 28 1 1.8810 3.6197 -1.6924 29 1 3.0677 3.4448 -0.3602 30 1 0.7187 5.3157 -0.5964 31 1 2.2502 5.5358 0.2926 32 1 1.8149 2.7256 2.0649 33 1 0.0470 2.5121 1.8803 34 1 3.8914 -0.3464 -0.0111 35 1 5.1198 -2.4787 -0.0033 36 1 0.1774 -2.4900 0.0000 37 1 0.8891 -5.3096 0.8871 38 1 0.8885 -5.3082 -0.8927 39 1 5.2201 -6.6164 -0.0056 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE