Wall clock time and date at job start Mon Jan 13 2020 18:06:38 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 C 1.52996 * 1 3 3 C 1.50701 * 110.52315 * 2 1 4 4 O 1.21920 * 119.99848 * 356.80716 * 3 2 1 5 5 O 1.21923 * 120.00278 * 176.80836 * 3 2 1 6 6 C 1.56202 * 110.58397 * 237.04709 * 2 1 3 7 7 H 1.08999 * 116.28431 * 44.59009 * 6 2 1 8 8 C 1.53357 * 104.07456 * 173.92891 * 6 2 1 9 9 C 1.31797 * 108.42702 * 70.08969 * 8 6 2 10 10 C 1.53366 * 108.42115 * 359.97438 * 9 8 6 11 11 H 1.08998 * 116.33126 * 159.73148 * 10 9 8 12 12 C 1.57251 * 100.39636 * 277.77622 * 6 2 1 13 13 C 1.54843 * 110.58059 * 122.78495 * 2 1 3 14 14 H 1.08998 * 111.58389 * 0.80118 * 13 2 1 15 15 C 1.50697 * 109.71619 * 237.96523 * 13 2 1 16 16 O 1.21290 * 120.00007 * 251.14767 * 15 13 2 17 17 N 1.34771 * 120.00033 * 71.14446 * 15 13 2 18 18 C 1.39932 * 120.00365 * 184.11297 * 17 15 13 19 19 C 1.38853 * 120.06966 * 145.06271 * 18 17 15 20 20 C 1.38126 * 119.92654 * 180.02562 * 19 18 17 21 21 C 1.38261 * 120.07358 * 0.02845 * 20 19 18 22 22 C 1.38306 * 120.14057 * 359.97438 * 21 20 19 23 Xx 1.80997 * 119.96686 * 180.02562 * 22 21 20 24 23 F 9.12062 * 136.46134 * 78.06918 * 2 1 3 25 24 F 1.61008 * 89.99921 * 314.99595 * 23 22 21 26 25 F 1.60994 * 90.00126 * 134.99933 * 23 22 21 27 26 F 1.60995 * 89.99897 * 44.99789 * 23 22 21 28 27 F 1.61004 * 90.00019 * 224.99816 * 23 22 21 29 28 C 1.38095 * 120.06522 * 359.67539 * 22 21 20 30 29 H 1.08995 * 109.47530 * 297.21489 * 1 2 3 31 30 H 1.09001 * 109.46694 * 57.21838 * 1 2 3 32 31 H 1.08998 * 109.47450 * 177.21142 * 1 2 3 33 32 H 1.07995 * 125.79145 * 250.08150 * 8 6 2 34 33 H 1.07994 * 125.79063 * 179.97438 * 9 8 6 35 34 H 1.08997 * 113.34372 * 58.27552 * 12 6 2 36 35 H 1.09001 * 112.37394 * 186.71090 * 12 6 2 37 36 H 0.97007 * 120.00054 * 4.11873 * 17 15 13 38 37 H 1.07996 * 120.03886 * 359.97438 * 19 18 17 39 38 H 1.08004 * 119.96524 * 180.02562 * 20 19 18 40 39 H 1.08005 * 119.93239 * 179.97438 * 21 20 19 41 40 H 1.08003 * 120.03205 * 179.97438 * 29 22 21 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 1.5300 0.0000 0.0000 3 6 2.0583 1.4114 0.0000 4 8 1.2847 2.3519 -0.0588 5 8 3.2594 1.6127 0.0588 6 6 2.0791 -0.7954 -1.2270 7 1 1.5973 -0.5986 -2.1847 8 6 3.5950 -0.5704 -1.1692 9 6 4.0744 -1.2273 -0.1320 10 6 2.9109 -1.9349 0.5734 11 1 3.1747 -2.7712 1.2208 12 6 1.9830 -2.2659 -0.6781 13 6 2.0743 -0.7849 1.2187 14 1 1.2664 -1.1930 1.8261 15 6 2.9574 0.1116 2.0476 16 8 4.1572 -0.0656 2.0635 17 7 2.4142 1.1104 2.7713 18 6 3.2402 1.9960 3.4723 19 6 2.8816 3.3316 3.5963 20 6 3.6994 4.2033 4.2885 21 6 4.8743 3.7473 4.8572 22 6 5.2344 2.4175 4.7354 23 9 8.1416 1.2988 6.1470 24 9 7.5483 3.1138 4.9064 25 9 5.9980 0.5372 6.0580 26 9 6.4299 2.6348 6.8310 27 9 7.1164 1.0161 4.1334 28 6 4.4175 1.5395 4.0508 29 1 -0.3634 0.4699 0.9138 30 1 -0.3633 0.5564 -0.8640 31 1 -0.3634 -1.0264 -0.0500 32 1 4.1720 0.0251 -1.8611 33 1 5.1107 -1.2615 0.1699 34 1 0.9730 -2.5522 -0.3848 35 1 2.4359 -2.9914 -1.3538 36 1 1.4504 1.2154 2.8062 37 1 1.9647 3.6888 3.1513 38 1 3.4209 5.2423 4.3857 39 1 5.5123 4.4310 5.3976 40 1 4.6994 0.5012 3.9557 RHF calculation, no. of doubly occupied orbitals= 69 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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