Wall clock time and date at job start Wed Jan 15 2020 13:30:41 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 N 1.46496 * 1 3 3 C 1.46503 * 119.99903 * 2 1 4 4 C 1.52995 * 109.47539 * 270.00033 * 3 2 1 5 5 N 1.46499 * 109.47176 * 179.97438 * 4 3 2 6 6 C 1.34781 * 119.99637 * 179.97438 * 5 4 3 7 7 O 1.21590 * 120.00345 * 359.97438 * 6 5 4 8 8 C 1.47512 * 119.99571 * 180.02562 * 6 5 4 9 9 N 1.31175 * 122.57981 * 359.70307 * 8 6 5 10 10 S 1.56201 * 108.93392 * 179.89132 * 9 8 6 11 11 N 1.69339 * 97.39934 * 0.32909 * 10 9 8 12 12 C 1.30921 * 106.29637 * 359.80961 * 11 10 9 13 13 O 1.35794 * 123.73478 * 179.97438 * 12 11 10 14 14 C 1.34775 * 120.00314 * 180.02562 * 2 1 3 15 15 O 1.21550 * 120.00469 * 175.47706 * 14 2 1 16 16 C 1.47855 * 119.99933 * 355.48128 * 14 2 1 17 17 C 1.39731 * 120.12555 * 41.48064 * 16 14 2 18 18 C 1.38065 * 120.22848 * 179.97438 * 17 16 14 19 19 C 1.38148 * 120.27342 * 0.02562 * 18 17 16 20 20 C 1.39599 * 119.88827 * 359.97438 * 19 18 17 21 21 C 1.38840 * 120.26133 * 359.73976 * 20 19 18 22 Xx 1.57057 * 106.89736 * 179.97438 * 20 19 18 23 22 O 1.41995 * 126.47947 * 180.02562 * 22 20 19 24 23 O 1.42091 * 107.04438 * 359.97438 * 22 20 19 25 24 C 1.42643 * 108.82374 * 0.02562 * 24 22 20 26 25 H 1.09010 * 109.47062 * 95.15792 * 1 2 3 27 26 H 1.08998 * 109.47386 * 215.15492 * 1 2 3 28 27 H 1.08998 * 109.47413 * 335.16493 * 1 2 3 29 28 H 1.09009 * 109.46834 * 149.99669 * 3 2 1 30 29 H 1.08998 * 109.46872 * 30.00175 * 3 2 1 31 30 H 1.08998 * 109.47155 * 299.99969 * 4 3 2 32 31 H 1.08999 * 109.46921 * 59.99716 * 4 3 2 33 32 H 0.97001 * 120.00310 * 0.02562 * 5 4 3 34 33 H 1.08000 * 119.88193 * 359.95785 * 17 16 14 35 34 H 1.07997 * 119.86505 * 180.02562 * 18 17 16 36 35 H 1.08001 * 120.20424 * 180.27370 * 21 20 19 37 36 H 0.96694 * 114.00460 * 179.97438 * 23 22 20 38 37 H 1.08995 * 109.49904 * 240.01254 * 25 24 22 39 38 H 1.08995 * 109.46435 * 119.96415 * 25 24 22 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 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2688 0.0000 4 6 2.4525 1.7105 -1.4424 5 7 3.1844 2.9796 -1.4423 6 6 3.5217 3.5630 -2.6096 7 8 3.2189 3.0359 -3.6626 8 6 4.2592 4.8405 -2.6095 9 7 4.6070 5.4552 -1.5041 10 16 5.3701 6.7674 -1.8725 11 7 5.2790 6.6074 -3.5558 12 6 4.6350 5.4907 -3.7844 13 8 4.3628 5.0181 -5.0280 14 6 2.1389 -1.1671 -0.0005 15 8 3.3516 -1.1688 -0.0835 16 6 1.4031 -2.4457 0.0998 17 6 0.2166 -2.6299 -0.6148 18 6 -0.4719 -3.8232 -0.5231 19 6 0.0064 -4.8436 0.2759 20 6 1.1910 -4.6683 0.9934 21 6 1.8936 -3.4742 0.9030 22 8 2.5381 -6.2710 2.6521 23 8 0.3743 -6.8803 1.4769 24 6 -0.5128 -6.2255 0.5719 25 1 -0.3634 -0.0924 -1.0236 26 1 -0.3634 -0.8402 0.5917 27 1 -0.3634 0.9326 0.4316 28 1 3.1499 1.1384 0.5139 29 1 1.6083 2.0283 0.5139 30 1 3.0416 0.9509 -1.9563 31 1 1.5001 1.8408 -1.9562 32 1 3.4270 3.3996 -0.6023 33 1 -0.1633 -1.8361 -1.2408 34 1 -1.3882 -3.9594 -1.0783 35 1 2.8123 -3.3412 1.4550 36 1 2.5157 -7.1523 3.0493 37 1 -1.5031 -6.1533 1.0215 38 1 -0.5744 -6.7974 -0.3540 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