Wall clock time and date at job start Tue Jan 14 2020 12:27:48 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21921 * 1 3 3 O 1.21928 * 119.99524 * 2 1 4 4 C 1.50694 * 120.00311 * 179.73356 * 2 1 3 5 5 C 1.52999 * 109.47449 * 359.97438 * 4 2 1 6 6 C 1.52995 * 109.47585 * 180.02562 * 5 4 2 7 7 C 1.52992 * 109.47338 * 180.02562 * 6 5 4 8 8 C 1.53003 * 109.47517 * 179.97438 * 7 6 5 9 9 C 1.52999 * 109.47232 * 179.97438 * 8 7 6 10 10 N 1.46503 * 109.46688 * 180.02562 * 9 8 7 11 11 C 1.34781 * 119.99512 * 180.02562 * 10 9 8 12 12 O 1.21581 * 120.00199 * 359.97438 * 11 10 9 13 13 N 1.34782 * 119.99456 * 179.97438 * 11 10 9 14 14 C 1.39950 * 119.99458 * 175.37075 * 13 11 10 15 15 C 1.38872 * 120.06420 * 215.35702 * 14 13 11 16 16 C 1.38118 * 119.92376 * 179.97438 * 15 14 13 17 17 C 1.38274 * 120.07306 * 359.97438 * 16 15 14 18 Xx 1.80999 * 119.92938 * 180.02562 * 17 16 15 19 18 F 9.67588 * 148.67225 * 173.93015 * 10 1 2 20 19 F 1.61002 * 89.99778 * 135.00141 * 18 17 16 21 20 F 1.60997 * 89.99916 * 315.00124 * 18 17 16 22 21 F 1.61003 * 89.99815 * 224.99900 * 18 17 16 23 22 F 1.61000 * 90.00061 * 45.00378 * 18 17 16 24 23 C 1.38282 * 120.14039 * 359.97438 * 17 16 15 25 24 C 1.38119 * 120.07140 * 359.79028 * 24 17 16 26 25 H 1.09003 * 109.47427 * 119.99461 * 4 2 1 27 26 H 1.09000 * 109.47127 * 239.99147 * 4 2 1 28 27 H 1.09003 * 109.46660 * 300.00291 * 5 4 2 29 28 H 1.09000 * 109.47358 * 59.99649 * 5 4 2 30 29 H 1.09003 * 109.47085 * 299.99695 * 6 5 4 31 30 H 1.09000 * 109.47333 * 59.99299 * 6 5 4 32 31 H 1.09002 * 109.47212 * 299.99560 * 7 6 5 33 32 H 1.09000 * 109.47482 * 59.99389 * 7 6 5 34 33 H 1.08994 * 109.46992 * 300.00456 * 8 7 6 35 34 H 1.09002 * 109.46602 * 60.00142 * 8 7 6 36 35 H 1.08996 * 109.47412 * 299.99699 * 9 8 7 37 36 H 1.09002 * 109.46891 * 60.00712 * 9 8 7 38 37 H 0.96996 * 120.00623 * 0.02562 * 10 9 8 39 38 H 0.96999 * 120.00200 * 355.37142 * 13 11 10 40 39 H 1.08002 * 120.03563 * 359.95844 * 15 14 13 41 40 H 1.07998 * 119.95700 * 179.97438 * 16 15 14 42 41 H 1.08005 * 119.96420 * 180.02562 * 24 17 16 43 42 H 1.07998 * 120.03626 * 180.02562 * 25 24 17 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 1.8288 1.0560 0.0000 4 6 1.9727 -1.3050 0.0061 5 6 0.9786 -2.4680 0.0121 6 6 1.7437 -3.7929 0.0189 7 6 0.7495 -4.9559 0.0243 8 6 1.5146 -6.2809 0.0305 9 6 0.5204 -7.4438 0.0366 10 7 1.2530 -8.7125 0.0431 11 6 0.5791 -9.8797 0.0486 12 8 -0.6367 -9.8798 0.0487 13 7 1.2531 -11.0469 0.0541 14 6 0.5568 -12.2564 0.1576 15 6 1.1068 -13.3174 0.8649 16 6 0.4169 -14.5097 0.9657 17 6 -0.8204 -14.6473 0.3638 18 9 -2.5221 -17.6029 0.6190 19 9 -3.0744 -15.4031 0.8287 20 9 -0.3685 -17.0192 0.1693 21 9 -2.0667 -16.1480 -1.0723 22 9 -1.3763 -16.2743 2.0703 23 6 -1.3712 -13.5923 -0.3402 24 6 -0.6885 -12.3958 -0.4407 25 1 2.5994 -1.3669 -0.8837 26 1 2.5995 -1.3585 0.8962 27 1 0.3523 -2.4059 0.9021 28 1 0.3516 -2.4147 -0.8778 29 1 2.3702 -3.8553 -0.8708 30 1 2.3705 -3.8460 0.9091 31 1 0.1226 -4.8938 0.9139 32 1 0.1231 -4.9025 -0.8661 33 1 2.1412 -6.3427 -0.8591 34 1 2.1412 -6.3344 0.9208 35 1 -0.1059 -7.3818 0.9265 36 1 -0.1066 -7.3904 -0.8536 37 1 2.2230 -8.7125 0.0434 38 1 2.2207 -11.0485 -0.0137 39 1 2.0731 -13.2105 1.3354 40 1 0.8443 -15.3353 1.5153 41 1 -2.3379 -13.7027 -0.8089 42 1 -1.1194 -11.5721 -0.9904 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