Wall clock time and date at job start Mon Jan 20 2020 11:45:19 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 N 2 2 C 1.13598 * 1 3 3 C 1.47199 * 179.97438 * 2 1 4 4 C 1.53001 * 109.46660 * 141.58489 * 3 2 1 5 5 C 1.53003 * 109.46847 * 180.02562 * 4 3 2 6 6 S 1.81404 * 109.47122 * 180.02562 * 5 4 3 7 7 O 1.42100 * 110.54341 * 68.37466 * 6 5 4 8 8 O 1.42100 * 110.54187 * 291.61914 * 6 5 4 9 9 N 1.65600 * 104.44756 * 179.97438 * 6 5 4 10 10 C 1.34786 * 119.99740 * 179.97438 * 9 6 5 11 11 O 1.21282 * 120.00022 * 0.02562 * 10 9 6 12 12 C 1.50703 * 119.99895 * 180.02562 * 10 9 6 13 13 C 1.52996 * 109.46946 * 180.02562 * 12 10 9 14 14 C 1.47203 * 109.47241 * 60.00124 * 13 12 10 15 15 N 9.51826 * 132.61832 * 339.28354 * 3 1 2 16 16 C 1.53002 * 109.46891 * 180.02562 * 13 12 10 17 17 C 1.52996 * 109.46891 * 179.97438 * 16 13 12 18 18 C 1.53000 * 109.47328 * 299.99597 * 17 16 13 19 19 C 1.52997 * 109.47060 * 60.00126 * 18 17 16 20 20 C 1.52997 * 109.46975 * 299.99756 * 13 12 10 21 21 H 1.08999 * 109.47175 * 21.59042 * 3 2 1 22 22 H 1.09000 * 109.47275 * 261.58170 * 3 2 1 23 23 H 1.09002 * 109.47375 * 60.00408 * 4 3 2 24 24 H 1.09003 * 109.47518 * 299.99805 * 4 3 2 25 25 H 1.08999 * 109.47563 * 60.00159 * 5 4 3 26 26 H 1.09000 * 109.47137 * 299.99711 * 5 4 3 27 27 H 1.09001 * 109.46980 * 60.00261 * 12 10 9 28 28 H 1.08996 * 109.46805 * 300.00242 * 12 10 9 29 29 H 1.08992 * 109.47056 * 59.99654 * 16 13 12 30 30 H 1.09004 * 109.47006 * 299.99770 * 16 13 12 31 31 H 1.09004 * 109.47368 * 179.97438 * 17 16 13 32 32 H 1.09001 * 109.47372 * 59.99964 * 17 16 13 33 33 H 1.09002 * 109.47398 * 180.02562 * 18 17 16 34 34 H 1.09001 * 109.47194 * 300.00476 * 18 17 16 35 35 H 1.08998 * 109.47533 * 59.99948 * 19 18 17 36 36 H 1.08996 * 109.47853 * 180.02562 * 19 18 17 37 37 H 1.09001 * 109.47375 * 300.00370 * 20 13 12 38 38 H 1.09000 * 109.47140 * 60.00388 * 20 13 12 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 7 0.0000 0.0000 0.0000 2 6 1.1360 0.0000 0.0000 3 6 2.6080 0.0007 0.0000 4 6 3.1173 1.1312 -0.8963 5 6 4.6474 1.1315 -0.8969 6 16 5.2514 2.4723 -1.9590 7 8 4.9552 3.7369 -1.3826 8 8 4.9550 2.2008 -3.3219 9 7 6.9011 2.3594 -1.8690 10 6 7.6742 3.2246 -2.5549 11 8 7.1616 4.0861 -3.2376 12 6 9.1755 3.1216 -2.4734 13 6 9.8092 4.2133 -3.3380 14 6 9.3810 5.5349 -2.8514 15 7 9.0545 -6.5491 2.4777 16 6 11.3334 4.1082 -3.2558 17 6 11.9671 5.1995 -4.1208 18 6 11.5213 5.0218 -5.5736 19 6 9.9972 5.1268 -5.6559 20 6 9.3639 4.0358 -4.7909 21 1 2.9717 -0.9547 -0.3781 22 1 2.9713 0.1513 1.0166 23 1 2.7536 2.0866 -0.5182 24 1 2.7541 0.9806 -1.9130 25 1 5.0109 0.1761 -1.2752 26 1 5.0110 1.2819 0.1196 27 1 9.4925 2.1428 -2.8333 28 1 9.4927 3.2484 -1.4384 29 1 11.6501 3.1296 -3.6163 30 1 11.6510 4.2344 -2.2207 31 1 13.0530 5.1250 -4.0620 32 1 11.6504 6.1783 -3.7607 33 1 11.9732 5.7990 -6.1900 34 1 11.8380 4.0430 -5.9337 35 1 9.6804 6.1056 -5.2957 36 1 9.6794 4.9998 -6.6907 37 1 9.6810 3.0571 -5.1512 38 1 8.2781 4.1104 -4.8498 RHF calculation, no. of doubly occupied orbitals= 55 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 ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET