Wall clock time and date at job start Mon Jan 20 2020 12:29:27 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 C 2 2 C 1.50704 * 1 3 3 C 1.38232 * 120.00162 * 2 1 4 4 C 1.38235 * 120.00048 * 179.97438 * 3 2 1 5 5 C 1.38242 * 119.99954 * 0.02562 * 4 3 2 6 6 S 1.76196 * 119.99845 * 179.97438 * 5 4 3 7 7 O 1.42099 * 106.40326 * 336.46290 * 6 5 4 8 8 O 1.42100 * 106.40208 * 203.54191 * 6 5 4 9 9 N 1.65597 * 107.21618 * 90.00293 * 6 5 4 10 10 C 1.34784 * 119.99830 * 179.97438 * 9 6 5 11 11 O 1.21279 * 119.99925 * 359.97438 * 10 9 6 12 12 C 1.50700 * 119.99961 * 179.97438 * 10 9 6 13 13 N 1.46896 * 109.47339 * 200.00128 * 12 10 9 14 14 C 1.52997 * 109.47164 * 79.99626 * 12 10 9 15 15 C 1.53007 * 109.47216 * 185.00058 * 14 12 10 16 16 C 1.52993 * 109.46909 * 180.02562 * 15 14 12 17 17 C 1.47205 * 109.46805 * 179.97438 * 16 15 14 18 18 N 9.40918 * 108.43769 * 38.82352 * 6 1 2 19 19 C 1.38232 * 119.99720 * 0.25182 * 5 4 3 20 20 C 1.38231 * 120.00329 * 359.47190 * 19 5 4 21 21 H 1.09002 * 109.46910 * 90.00057 * 1 2 3 22 22 H 1.08999 * 109.47283 * 209.99620 * 1 2 3 23 23 H 1.08998 * 109.46665 * 330.00179 * 1 2 3 24 24 H 1.08003 * 119.99938 * 359.97438 * 3 2 1 25 25 H 1.08001 * 120.00356 * 179.97438 * 4 3 2 26 26 H 1.09006 * 109.47033 * 320.00067 * 12 10 9 27 27 H 1.00898 * 111.00348 * 176.04227 * 13 12 10 28 28 H 1.00903 * 110.99667 * 300.00295 * 13 12 10 29 29 H 1.08996 * 109.47223 * 304.99904 * 14 12 10 30 30 H 1.08998 * 109.47055 * 65.00264 * 14 12 10 31 31 H 1.09000 * 109.46845 * 300.00564 * 15 14 12 32 32 H 1.08998 * 109.46940 * 60.00136 * 15 14 12 33 33 H 1.09000 * 109.47687 * 299.99876 * 16 15 14 34 34 H 1.08998 * 109.47348 * 60.00214 * 16 15 14 35 35 H 1.08002 * 119.99495 * 179.72070 * 19 5 4 36 36 H 1.08001 * 120.00524 * 180.27828 * 20 19 5 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 1.5070 0.0000 0.0000 3 6 2.1982 1.1971 0.0000 4 6 3.5806 1.1971 0.0005 5 6 4.2718 -0.0002 0.0005 6 16 6.0337 -0.0002 0.0005 7 8 6.4350 1.2496 -0.5438 8 8 6.4350 -1.2499 -0.5439 9 7 6.5239 -0.0002 1.5823 10 6 7.8383 -0.0008 1.8805 11 8 8.6620 -0.0017 0.9904 12 6 8.2844 -0.0003 3.3200 13 7 9.6727 0.4727 3.4023 14 6 8.1952 -1.4205 3.8820 15 6 8.5280 -1.3998 5.3753 16 6 8.4395 -2.8201 5.9372 17 6 8.7603 -2.8003 7.3737 18 7 9.0099 -6.9545 -5.5952 19 6 3.5805 -1.1972 -0.0053 20 6 2.1982 -1.1972 0.0000 21 1 -0.3633 0.0000 -1.0277 22 1 -0.3634 -0.8900 0.5138 23 1 -0.3632 0.8900 0.5138 24 1 1.6582 2.1325 -0.0004 25 1 4.1207 2.1324 0.0001 26 1 7.6403 0.6610 3.8997 27 1 9.9742 0.5436 4.3625 28 1 10.2900 -0.1241 2.8724 29 1 7.1851 -1.8046 3.7402 30 1 8.9048 -2.0628 3.3605 31 1 9.5381 -1.0156 5.5171 32 1 7.8184 -0.7575 5.8968 33 1 7.4295 -3.2048 5.7953 34 1 9.1494 -3.4621 5.4156 35 1 4.1206 -2.1325 -0.0098 36 1 1.6581 -2.1325 0.0000 RHF calculation, no. of doubly occupied orbitals= 54 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