Wall clock time and date at job start Mon Jan 13 2020 21:27:40 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 1.46500 * 1 3 3 C 1.46500 * 120.00268 * 2 1 4 4 C 1.50698 * 109.47068 * 90.00035 * 3 2 1 5 5 C 1.38209 * 120.00325 * 270.27497 * 4 3 2 6 6 C 1.38252 * 120.00096 * 180.02562 * 5 4 3 7 7 C 1.38213 * 120.00290 * 359.97438 * 6 5 4 8 8 C 1.38261 * 119.99651 * 359.97438 * 7 6 5 9 Xx 1.81003 * 119.99913 * 179.97438 * 8 7 6 10 9 F 7.25610 * 136.06136 * 81.65147 * 2 1 3 11 10 F 1.61000 * 90.00179 * 315.00301 * 9 8 7 12 11 F 1.60997 * 89.99931 * 134.99982 * 9 8 7 13 12 F 1.61009 * 89.99643 * 45.00076 * 9 8 7 14 13 F 1.60997 * 90.00145 * 225.00121 * 9 8 7 15 14 C 1.38212 * 120.00065 * 359.81837 * 8 7 6 16 15 C 1.34775 * 119.99655 * 180.02562 * 2 1 3 17 16 O 1.21283 * 120.00257 * 184.27088 * 16 2 1 18 17 C 1.50705 * 120.00155 * 4.27553 * 16 2 1 19 18 C 1.50705 * 115.54837 * 72.61405 * 18 16 2 20 19 O 1.21920 * 120.00183 * 28.91353 * 19 18 16 21 20 O 1.21922 * 120.00133 * 208.90715 * 19 18 16 22 21 C 1.52995 * 117.50218 * 218.32415 * 18 16 2 23 22 C 1.52999 * 60.00117 * 107.48827 * 22 18 16 24 23 C 1.52999 * 117.50054 * 252.51476 * 23 22 18 25 24 C 1.52999 * 117.49525 * 107.48935 * 23 22 18 26 25 H 1.08996 * 109.47591 * 84.77442 * 1 2 3 27 26 H 1.09001 * 109.47370 * 204.77792 * 1 2 3 28 27 H 1.09002 * 109.46710 * 324.77781 * 1 2 3 29 28 H 1.09006 * 109.46781 * 210.00346 * 3 2 1 30 29 H 1.09002 * 109.47092 * 329.99999 * 3 2 1 31 30 H 1.07997 * 119.99363 * 359.97261 * 5 4 3 32 31 H 1.08003 * 119.99694 * 179.97438 * 6 5 4 33 32 H 1.08002 * 120.00604 * 179.97438 * 7 6 5 34 33 H 1.08003 * 119.99702 * 180.02562 * 15 8 7 35 34 H 1.08991 * 117.50249 * 214.97838 * 22 18 16 36 35 H 1.09005 * 117.49384 * 0.02562 * 22 18 16 37 36 H 1.08996 * 109.47133 * 8.60347 * 24 23 22 38 37 H 1.08995 * 109.47104 * 128.60758 * 24 23 22 39 38 H 1.08999 * 109.46689 * 248.60539 * 24 23 22 40 39 H 1.08999 * 109.47030 * 111.39589 * 25 23 22 41 40 H 1.09001 * 109.47185 * 231.39119 * 25 23 22 42 41 H 1.08994 * 109.47397 * 351.39392 * 25 23 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 2.1976 1.2687 0.0000 4 6 2.4487 1.7037 1.4208 5 6 1.5247 2.4970 2.0743 6 6 1.7555 2.8965 3.3776 7 6 2.9099 2.5021 4.0272 8 6 3.8338 1.7077 3.3738 9 9 6.6900 0.7310 4.9816 10 9 5.5487 2.6915 4.7737 11 9 5.1433 -0.3080 3.6750 12 9 4.4846 0.8280 5.5351 13 9 6.2073 1.5555 2.9136 14 6 3.6011 1.3047 2.0724 15 6 2.1388 -1.1672 -0.0005 16 8 3.3491 -1.1688 0.0777 17 6 1.3884 -2.4705 -0.0984 18 6 0.7972 -2.7802 -1.4496 19 8 1.3259 -2.3485 -2.4598 20 8 -0.2099 -3.4624 -1.5326 21 6 1.9029 -3.6463 0.7343 22 6 0.6107 -2.9323 1.1356 23 6 0.6544 -2.0356 2.3745 24 6 -0.7074 -3.6736 0.9034 25 1 -0.3634 0.0936 -1.0233 26 1 -0.3634 -0.9330 0.4307 27 1 -0.3633 0.8396 0.5927 28 1 3.1500 1.1383 -0.5139 29 1 1.6085 2.0284 -0.5138 30 1 0.6229 2.8055 1.5665 31 1 1.0336 3.5167 3.8881 32 1 3.0904 2.8145 5.0452 33 1 4.3226 0.6838 1.5622 34 1 1.8141 -4.6441 0.3050 35 1 2.7841 -3.4771 1.3534 36 1 1.6863 -1.9274 2.7085 37 1 0.2476 -1.0549 2.1278 38 1 0.0604 -2.4857 3.1699 39 1 -1.1486 -3.9399 1.8638 40 1 -1.3944 -3.0300 0.3540 41 1 -0.5183 -4.5791 0.3269 RHF calculation, no. of doubly occupied orbitals= 68 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 ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET