Wall clock time and date at job start Wed Jan 15 2020 14:27:40 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 C 2 2 C 1.53006 * 1 3 3 H 1.08991 * 109.47210 * 2 1 4 4 C 1.53000 * 109.46846 * 239.99499 * 2 1 3 5 5 N 1.46499 * 109.46840 * 185.00008 * 4 2 1 6 6 C 1.34779 * 119.99872 * 180.02562 * 5 4 2 7 7 O 1.21590 * 120.00297 * 0.02562 * 6 5 4 8 8 C 1.47510 * 119.99763 * 180.02562 * 6 5 4 9 9 N 1.31168 * 122.58333 * 359.70671 * 8 6 5 10 10 S 1.56202 * 108.93837 * 179.89250 * 9 8 6 11 11 N 1.69344 * 97.39763 * 0.32649 * 10 9 8 12 12 C 1.30923 * 106.29894 * 359.81079 * 11 10 9 13 13 O 1.35791 * 123.74092 * 179.97438 * 12 11 10 14 14 N 1.46504 * 109.46878 * 119.99901 * 2 1 3 15 15 C 1.34777 * 119.99976 * 274.99815 * 14 2 1 16 16 O 1.21517 * 119.99739 * 359.97438 * 15 14 2 17 17 C 1.48088 * 119.99882 * 180.02562 * 15 14 2 18 18 C 1.39552 * 119.96817 * 359.72245 * 17 15 14 19 19 C 1.37949 * 119.90896 * 179.76422 * 18 17 15 20 20 C 1.39098 * 119.90905 * 0.51277 * 19 18 17 21 21 C 1.39433 * 120.34259 * 359.74115 * 20 19 18 22 22 C 1.37899 * 119.80268 * 359.97438 * 21 20 19 23 23 C 1.50545 * 107.92185 * 180.02562 * 21 20 19 24 24 O 1.42647 * 109.35335 * 359.97438 * 23 21 20 25 Xx 1.42094 * 108.78747 * 0.02562 * 24 23 21 26 25 O 1.42000 * 126.47642 * 180.02562 * 25 24 23 27 26 H 1.09001 * 109.47241 * 179.97438 * 1 2 3 28 27 H 1.08996 * 109.46751 * 300.00344 * 1 2 3 29 28 H 1.09002 * 109.46824 * 60.00084 * 1 2 3 30 29 H 1.09002 * 109.47398 * 305.00335 * 4 2 1 31 30 H 1.09001 * 109.47194 * 65.00515 * 4 2 1 32 31 H 0.97000 * 120.00420 * 0.02562 * 5 4 2 33 32 H 0.96996 * 120.00090 * 94.99890 * 14 2 1 34 33 H 1.07992 * 120.04605 * 0.02562 * 18 17 15 35 34 H 1.08004 * 120.04352 * 180.25136 * 19 18 17 36 35 H 1.08002 * 120.01279 * 179.97438 * 22 21 20 37 36 H 1.08995 * 109.50162 * 119.98630 * 23 21 20 38 37 H 1.09003 * 109.49679 * 240.05667 * 23 21 20 39 38 H 0.96702 * 113.99686 * 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 6 0.0000 0.0000 0.0000 2 6 1.5301 0.0000 0.0000 3 1 1.8934 1.0276 0.0000 4 6 2.0400 -0.7214 -1.2492 5 7 3.5000 -0.8265 -1.1905 6 6 4.1731 -1.4285 -2.1911 7 8 3.5685 -1.8839 -3.1427 8 6 5.6431 -1.5348 -2.1317 9 7 6.3461 -1.0568 -1.1329 10 16 7.8590 -1.3450 -1.3940 11 7 7.6774 -2.1302 -2.8833 12 6 6.3930 -2.1461 -3.1362 13 8 5.8508 -2.6963 -4.2530 14 7 2.0184 -0.6906 1.1962 15 6 2.1471 -0.0182 2.3572 16 8 1.8586 1.1609 2.4115 17 6 2.6412 -0.7162 3.5662 18 6 2.9678 -2.0715 3.5041 19 6 3.4326 -2.7193 4.6299 20 6 3.5643 -2.0224 5.8264 21 6 3.2338 -0.6695 5.8936 22 6 2.7747 -0.0193 4.7675 23 6 3.4805 -0.2018 7.3032 24 8 3.9639 -1.2924 8.0853 25 8 4.4806 -3.7386 7.6570 26 1 -0.3634 -1.0277 -0.0005 27 1 -0.3633 0.5139 0.8899 28 1 -0.3633 0.5138 -0.8900 29 1 1.6053 -1.7199 -1.2951 30 1 1.7517 -0.1585 -2.1370 31 1 3.9824 -0.4629 -0.4316 32 1 2.2490 -1.6317 1.1527 33 1 2.8609 -2.6115 2.5750 34 1 3.6899 -3.7672 4.5832 35 1 2.5174 1.0285 4.8158 36 1 4.2207 0.5982 7.2968 37 1 2.5490 0.1677 7.7321 38 1 4.7370 -3.7988 8.5875 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) 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE