Wall clock time and date at job start Tue Jan 14 2020 13:27:29 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 1.21922 * 1 3 3 O 1.21931 * 120.00024 * 2 1 4 4 C 1.50695 * 120.00225 * 179.72556 * 2 1 3 5 5 H 1.08998 * 110.67331 * 19.29996 * 4 2 1 6 6 C 1.54898 * 110.75707 * 256.06435 * 4 2 1 7 7 C 1.54260 * 104.19542 * 203.74291 * 6 4 2 8 8 C 1.53871 * 106.60230 * 23.60708 * 7 6 4 9 9 H 1.08997 * 110.03656 * 240.71432 * 8 7 6 10 10 N 1.46503 * 110.03261 * 119.33100 * 8 7 6 11 11 C 1.34780 * 119.99725 * 86.45509 * 10 8 7 12 12 O 1.21592 * 119.99853 * 0.02562 * 11 10 8 13 13 N 1.34779 * 120.00017 * 179.97438 * 11 10 8 14 14 C 1.39944 * 119.99845 * 175.36315 * 13 11 10 15 15 C 1.38842 * 120.07112 * 35.34984 * 14 13 11 16 16 C 1.38138 * 119.93209 * 179.97438 * 15 14 13 17 17 C 1.38257 * 120.06610 * 0.02562 * 16 15 14 18 18 C 1.38301 * 120.14434 * 0.02562 * 17 16 15 19 Xx 1.80996 * 119.96545 * 179.97438 * 18 17 16 20 19 F 8.83841 * 158.11312 * 52.94587 * 10 1 2 21 20 F 1.61002 * 89.99721 * 314.99585 * 19 18 17 22 21 F 1.60997 * 90.00150 * 135.00043 * 19 18 17 23 22 F 1.60996 * 90.00059 * 44.99830 * 19 18 17 24 23 F 1.61001 * 89.99640 * 224.99836 * 19 18 17 25 24 C 1.38098 * 120.06617 * 359.69874 * 18 17 16 26 25 C 1.54466 * 106.68355 * 359.84547 * 8 7 6 27 26 H 1.08998 * 110.48153 * 322.42264 * 6 4 2 28 27 H 1.09002 * 110.48366 * 85.06244 * 6 4 2 29 28 H 1.08998 * 110.03312 * 142.89835 * 7 6 4 30 29 H 1.09000 * 110.03142 * 264.32678 * 7 6 4 31 30 H 0.96996 * 120.00156 * 266.45882 * 10 8 7 32 31 H 0.97000 * 120.00062 * 355.36798 * 13 11 10 33 32 H 1.08003 * 120.03292 * 359.95060 * 15 14 13 34 33 H 1.07998 * 119.96191 * 179.97438 * 16 15 14 35 34 H 1.08004 * 119.92512 * 179.97438 * 17 16 15 36 35 H 1.08001 * 120.03375 * 180.02562 * 25 18 17 37 36 H 1.09004 * 110.48555 * 217.71207 * 26 8 7 38 37 H 1.08995 * 110.49043 * 95.06781 * 26 8 7 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0560 0.0000 4 6 1.9727 -1.3050 0.0063 5 1 1.3316 -2.1211 -0.3269 6 6 2.5493 -1.5993 1.4135 7 6 3.7352 -2.5488 1.1455 8 6 4.1778 -2.3003 -0.3071 9 1 4.0763 -3.2156 -0.8902 10 7 5.5679 -1.8387 -0.3362 11 6 6.5750 -2.7342 -0.3552 12 8 6.3298 -3.9251 -0.3487 13 7 7.8539 -2.3096 -0.3824 14 6 8.9003 -3.2355 -0.3042 15 6 8.7732 -4.4813 -0.9038 16 6 9.8082 -5.3929 -0.8253 17 6 10.9695 -5.0659 -0.1500 18 6 11.0988 -3.8262 0.4493 19 9 13.9747 -3.0277 2.1195 20 9 12.6079 -4.8470 2.0456 21 9 12.6338 -1.9599 0.6199 22 9 13.4919 -4.0092 0.1218 23 9 11.7498 -2.7977 2.5436 24 6 10.0700 -2.9084 0.3695 25 6 3.2428 -1.2098 -0.8752 26 1 2.8961 -0.6790 1.8836 27 1 1.8017 -2.0892 2.0373 28 1 4.5543 -2.3253 1.8289 29 1 3.4188 -3.5848 1.2673 30 1 5.7635 -0.8887 -0.3417 31 1 8.0489 -1.3623 -0.4562 32 1 7.8660 -4.7376 -1.4308 33 1 9.7097 -6.3622 -1.2911 34 1 11.7771 -5.7805 -0.0896 35 1 10.1717 -1.9403 0.8373 36 1 3.0052 -1.4168 -1.9187 37 1 3.6998 -0.2254 -0.7751 RHF calculation, no. of doubly occupied orbitals= 65 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