Wall clock time and date at job start Thu Jan 16 2020 22:24:08 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 1.17396 * 1 3 3 C 1.47202 * 179.97438 * 2 1 4 4 C 1.52998 * 109.46903 * 207.08225 * 3 2 1 5 5 C 1.52997 * 109.46798 * 180.02562 * 4 3 2 6 6 H 1.08999 * 109.47686 * 55.00173 * 5 4 3 7 7 N 1.46499 * 109.47355 * 294.99423 * 5 4 3 8 8 S 1.65595 * 119.99930 * 129.08860 * 7 5 4 9 9 O 1.42101 * 106.40528 * 312.62535 * 8 7 5 10 10 O 1.42104 * 106.40207 * 179.70333 * 8 7 5 11 11 N 1.65606 * 107.21925 * 66.16529 * 8 7 5 12 12 C 1.46499 * 119.99956 * 264.79068 * 11 8 7 13 13 C 1.52996 * 109.47095 * 109.27820 * 12 11 8 14 14 C 1.46497 * 119.99995 * 84.78386 * 11 8 7 15 15 C 1.53000 * 109.46768 * 96.43954 * 14 11 8 16 16 C 1.53009 * 109.47199 * 63.90797 * 15 14 11 17 17 C 1.47204 * 109.47268 * 183.90357 * 15 14 11 18 18 N 9.47249 * 155.97000 * 98.76256 * 3 1 2 19 19 C 1.50704 * 109.47081 * 175.00107 * 5 4 3 20 20 O 1.21922 * 120.00305 * 119.99744 * 19 5 4 21 21 O 1.21923 * 119.99964 * 300.00089 * 19 5 4 22 22 H 4.44650 * 5.63381 * 180.02562 * 4 1 2 23 23 H 1.08998 * 109.46856 * 87.08151 * 3 2 1 24 24 H 1.08997 * 109.47065 * 327.07948 * 3 2 1 25 25 H 1.08998 * 109.47077 * 59.99860 * 4 3 2 26 26 H 1.08997 * 109.47034 * 299.99742 * 4 3 2 27 27 H 0.96996 * 120.00322 * 309.09644 * 7 5 4 28 28 H 1.09000 * 109.47025 * 229.27929 * 12 11 8 29 29 H 1.09006 * 109.47173 * 349.28212 * 12 11 8 30 30 H 1.09003 * 109.47306 * 300.68315 * 13 12 11 31 31 H 1.09001 * 109.47030 * 60.68444 * 13 12 11 32 32 H 1.09004 * 109.47251 * 180.68833 * 13 12 11 33 33 H 1.08995 * 109.47632 * 216.43900 * 14 11 8 34 34 H 1.09003 * 109.47423 * 336.44485 * 14 11 8 35 35 H 1.08997 * 109.47596 * 303.90719 * 15 14 11 36 36 H 1.09002 * 109.46815 * 48.63534 * 16 15 14 37 37 H 1.08993 * 109.47314 * 168.63499 * 16 15 14 38 38 H 1.09007 * 109.46731 * 288.64007 * 16 15 14 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 1.1740 0.0000 0.0000 3 6 2.6460 0.0007 0.0000 4 6 3.1554 1.2852 0.6567 5 6 4.6853 1.2862 0.6561 6 1 5.0485 1.1450 -0.3618 7 7 5.1747 0.1968 1.5047 8 16 6.3037 -0.8645 0.9205 9 8 5.8508 -1.2645 -0.3656 10 8 6.5717 -1.7835 1.9707 11 7 7.7014 -0.0097 0.6792 12 6 8.0073 0.5350 -0.6459 13 6 7.8717 2.0587 -0.6147 14 6 8.6319 0.2018 1.7907 15 6 9.7371 -0.8549 1.7386 16 6 10.5535 -0.6762 0.4569 17 6 10.6188 -0.7008 2.9073 18 7 11.2974 0.5904 -3.8123 19 6 5.1870 2.6030 1.1903 20 8 5.8883 2.6291 2.1873 21 8 4.8916 3.6424 0.6255 22 1 -1.0503 -0.0004 0.0000 23 1 3.0093 -0.0515 -1.0263 24 1 3.0097 -0.8618 0.5585 25 1 2.7920 1.3374 1.6830 26 1 2.7917 2.1477 0.0982 27 1 4.8374 0.0971 2.4086 28 1 9.0269 0.2666 -0.9226 29 1 7.3119 0.1234 -1.3775 30 1 6.8555 2.3272 -0.3262 31 1 8.5757 2.4713 0.1081 32 1 8.0874 2.4630 -1.6037 33 1 9.0744 1.1946 1.7104 34 1 8.0943 0.1189 2.7354 35 1 9.2903 -1.8490 1.7492 36 1 10.8317 0.3719 0.3465 37 1 11.4544 -1.2873 0.5118 38 1 9.9560 -0.9859 -0.4005 RHF calculation, no. of doubly occupied orbitals= 56 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