Wall clock time and date at job start Wed Jan 15 2020 13:41:10 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 O 2 2 C 1.21595 * 1 3 3 N 1.34779 * 119.99879 * 2 1 4 4 C 1.46493 * 119.99913 * 359.97438 * 3 2 1 5 5 C 1.53501 * 114.20790 * 155.00274 * 4 3 2 6 6 N 1.47067 * 87.98419 * 87.71623 * 5 4 3 7 7 C 1.34782 * 136.05865 * 207.08684 * 6 5 4 8 8 O 1.21516 * 119.99413 * 5.60555 * 7 6 5 9 9 C 1.48087 * 120.00172 * 185.60614 * 7 6 5 10 10 C 1.39554 * 119.96626 * 6.74897 * 9 7 6 11 11 C 1.37946 * 119.91392 * 179.97438 * 10 9 7 12 12 C 1.39105 * 119.90150 * 359.97438 * 11 10 9 13 13 C 1.39430 * 120.34969 * 359.97438 * 12 11 10 14 14 C 1.37905 * 119.79943 * 359.97438 * 13 12 11 15 15 C 1.50542 * 107.92301 * 180.22236 * 13 12 11 16 16 O 1.42650 * 109.35269 * 359.61915 * 15 13 12 17 Xx 1.42092 * 108.78456 * 0.37883 * 16 15 13 18 17 O 1.41997 * 126.47189 * 179.74339 * 17 16 15 19 18 C 1.47064 * 87.88763 * 27.34219 * 6 5 4 20 19 C 1.47514 * 120.00278 * 179.97438 * 2 1 3 21 20 N 1.31174 * 122.58122 * 179.71363 * 20 2 1 22 21 S 1.56191 * 108.93449 * 179.89388 * 21 20 2 23 22 N 1.69342 * 97.40120 * 0.32281 * 22 21 20 24 23 C 1.30920 * 106.29499 * 359.81383 * 23 22 21 25 24 O 1.35797 * 123.73232 * 179.97438 * 24 23 22 26 25 H 0.96997 * 119.99508 * 179.97438 * 3 2 1 27 26 H 1.08998 * 113.28823 * 21.93400 * 4 3 2 28 27 H 1.09000 * 113.46701 * 332.93746 * 5 4 3 29 28 H 1.09000 * 113.46707 * 202.49229 * 5 4 3 30 29 H 1.07994 * 120.04874 * 359.97438 * 10 9 7 31 30 H 1.07995 * 120.04990 * 179.97438 * 11 10 9 32 31 H 1.07998 * 120.01266 * 179.97438 * 14 13 12 33 32 H 1.08997 * 109.50025 * 119.99108 * 15 13 12 34 33 H 1.09001 * 109.49947 * 240.01318 * 15 13 12 35 34 H 0.96696 * 114.00468 * 0.02562 * 18 17 16 36 35 H 1.09007 * 113.46596 * 87.43967 * 19 6 5 37 36 H 1.08995 * 113.47283 * 217.87672 * 19 6 5 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2159 0.0000 0.0000 3 7 1.8898 1.1672 0.0000 4 6 1.1573 2.4359 -0.0006 5 6 1.9412 3.6156 0.5911 6 7 2.4983 3.8505 -0.7496 7 6 3.6273 4.3899 -1.2505 8 8 4.5200 4.7347 -0.5017 9 6 3.7798 4.5624 -2.7134 10 6 2.7038 4.2990 -3.5622 11 6 2.8469 4.4605 -4.9247 12 6 4.0632 4.8861 -5.4486 13 6 5.1401 5.1513 -4.6036 14 6 4.9979 4.9912 -3.2413 15 6 6.2998 5.5931 -5.4558 16 8 5.9095 5.5819 -6.8278 17 8 3.7877 5.0265 -8.1020 18 6 1.2785 3.2436 -1.3033 19 6 1.9536 -1.2775 0.0006 20 7 3.2640 -1.3365 -0.0049 21 16 3.7038 -2.8352 0.0003 22 7 2.1539 -3.5174 0.0010 23 6 1.3115 -2.5153 0.0010 24 8 -0.0383 -2.6648 0.0010 25 1 2.8598 1.1672 0.0004 26 1 0.1374 2.3448 0.3730 27 1 2.6888 3.3154 1.3253 28 1 1.3042 4.4264 0.9446 29 1 1.7604 3.9691 -3.1531 30 1 2.0158 4.2569 -5.5836 31 1 5.8299 5.1952 -2.5837 32 1 6.6020 6.5993 -5.1657 33 1 7.1361 4.9081 -5.3156 34 1 4.2711 5.2467 -8.9100 35 1 0.4668 3.9564 -1.4492 36 1 1.4614 2.6265 -2.1829 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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