THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* ******************************************************************************* ATOM 1 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 1 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 1 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 3 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 3 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 3 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 5 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 5 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 5 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 7 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 7 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 7 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 9 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 9 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 9 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 11 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 11 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 11 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 13 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 13 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 13 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 15 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 15 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 15 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 17 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 17 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 17 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 19 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 19 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 19 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 21 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 21 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 21 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 23 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 23 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 23 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 25 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 25 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 25 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 27 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 27 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 27 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 29 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 29 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 29 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 31 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 31 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 31 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 33 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 33 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 33 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 35 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 35 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 35 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 37 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 37 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 37 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 39 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 39 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 39 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 41 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 41 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 41 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 43 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 43 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 43 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 45 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 45 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 45 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 47 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 47 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 47 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 49 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 49 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 49 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 51 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 51 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* ******************************************************************************* ATOM 51 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Z AXIS ******************************************************************************* ******************************************************************************* ATOM 53 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE X AXIS ******************************************************************************* ******************************************************************************* ATOM 53 IS MOVED OF 1 x 0.003 (ANGSTROM) ALONG THE Y AXIS ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 2 TO 1 ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 12 9 27 NO.OF VECTORS CREATED 6999 STARS 1919 RMAX 198.82997 BOHR CAPPA:IS1 4;IS2 4;IS3 4; K PTS MONK NET 36; SYMMOPS:K SPACE 2;G SPACE 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 4.32 TCPU 2.59 MATRIX SIZE: P(G) 1873672, F(G) 938118, P(G) IRR 939964, F(G) IRR 939964 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 4.45 TCPU 2.73 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 267 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 4.49 TCPU 2.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 49.83 TCPU 48.15 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 6 C 6.0000 0.0000 0.77000000 25 1 H 1.0000 0.0000 1.11000000 69 8 O 8.0000 0.0000 0.74000000 SIZE OF GRID= 4067342 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 55.20 TCPU 53.53 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 99, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 6[ 146] 0.2) 2( 11[ 302] 0.5) 3( 14[ 590] 0.9) 4( 18[1454] 3.5) 5( 14[ 590]9999.0) ******************************************************************************* CRYSTAL CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* CAPPA:IS1 4;IS2 4;IS3 4; K PTS MONK NET 36; SYMMOPS:K SPACE 2;G SPACE 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 63.99 TCPU 62.33 INFORMATION FROM INTEGRAL EVALUATION RESTART FROM A PREVIOUS RUN FOCK MATRIX - DEP ACTIVE NUMBER OF COUPLE SETS (NEW, OLD, FOUND): 107068 53565 53565 NUMBER OF IRREDUCIBLE G VECTORS : 142112 142112 142112 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 64.25 TCPU 62.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 237.82 TCPU 236.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 238.91 TCPU 237.32 NUMERICALLY INTEGRATED DENSITY 363.9999500762 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 248.58 TCPU 247.00 CYC 0 ETOT(AU) -2.594078006762E+03 DETOT -2.59E+03 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 248.77 TCPU 247.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 345.97 TCPU 344.50 POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.0581345E-01 (RES. CHARGE 8.53E-14;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 346.80 TCPU 345.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 346.81 TCPU 345.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 528.43 TCPU 527.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 529.49 TCPU 528.20 NUMERICALLY INTEGRATED DENSITY 363.9999032524 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 533.16 TCPU 531.88 CYC 1 ETOT(AU) -2.630854603607E+03 DETOT -3.68E+01 tst 0.00E+00 PX 1.45E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 534.01 TCPU 532.73 DIIS TEST: 0.24921E+02 AT SCF CYCLE 1 - MIX 30 % TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 557.79 TCPU 556.48 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.1784614E-01 (RES. CHARGE 7.39E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 558.62 TCPU 557.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 558.63 TCPU 557.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 741.32 TCPU 740.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 742.37 TCPU 741.26 NUMERICALLY INTEGRATED DENSITY 363.9997448903 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 745.82 TCPU 744.72 CYC 2 ETOT(AU) -4.063250935386E+03 DETOT -1.43E+03 tst 2.13E+04 PX 5.09E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 746.67 TCPU 745.56 DIIS TEST: 0.10445E+04 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 780.80 TCPU 779.73 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8031196E-01 (RES. CHARGE 8.21E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 781.57 TCPU 780.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 781.61 TCPU 780.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 991.48 TCPU 990.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 992.54 TCPU 991.70 NUMERICALLY INTEGRATED DENSITY 363.9997285867 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 996.13 TCPU 995.29 CYC 3 ETOT(AU) -3.991806931400E+03 DETOT 7.14E+01 tst 7.67E-01 PX 6.13E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 997.55 TCPU 996.71 DIIS TEST: 0.60902E+03 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1047.79 TCPU 1047.00 POSSIBLY CONDUCTING STATE - EFERMI(AU) -4.0159730E-01 (RES. CHARGE 1.40E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1049.02 TCPU 1048.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1049.20 TCPU 1048.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1310.06 TCPU 1309.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1311.12 TCPU 1310.60 NUMERICALLY INTEGRATED DENSITY 363.9997257450 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1314.67 TCPU 1314.16 CYC 4 ETOT(AU) -4.042840738410E+03 DETOT -5.10E+01 tst 3.37E-01 PX 9.62E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1315.67 TCPU 1315.16 DIIS TEST: 0.19695E+03 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1337.25 TCPU 1336.76 POSSIBLY CONDUCTING STATE - EFERMI(AU) -4.0295366E-01 (RES. CHARGE 1.93E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1338.00 TCPU 1337.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1338.01 TCPU 1337.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1525.62 TCPU 1525.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1526.69 TCPU 1526.40 NUMERICALLY INTEGRATED DENSITY 363.9997209578 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1530.19 TCPU 1529.90 CYC 5 ETOT(AU) -4.088448723107E+03 DETOT -4.56E+01 tst 1.53E-01 PX 1.58E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1531.34 TCPU 1531.05 DIIS TEST: 0.39705E+03 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1561.97 TCPU 1561.72 POSSIBLY CONDUCTING STATE - EFERMI(AU) -4.0219056E-01 (RES. CHARGE 2.19E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1562.74 TCPU 1562.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1562.75 TCPU 1562.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1742.07 TCPU 1742.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1743.14 TCPU 1743.08 NUMERICALLY INTEGRATED DENSITY 363.9997181898 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1746.66 TCPU 1746.60 CYC 6 ETOT(AU) -4.130431017625E+03 DETOT -4.20E+01 tst 2.41E-02 PX 4.02E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1748.02 TCPU 1747.96 DIIS TEST: 0.22297E+03 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1768.59 TCPU 1768.55 POSSIBLY CONDUCTING STATE - EFERMI(AU) -4.0065504E-01 (RES. CHARGE 2.20E-08;IT. 37) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1769.37 TCPU 1769.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1769.38 TCPU 1769.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1947.67 TCPU 1947.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1948.72 TCPU 1948.87 NUMERICALLY INTEGRATED DENSITY 363.9997178979 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1952.29 TCPU 1952.44 CYC 7 ETOT(AU) -4.138860798332E+03 DETOT -8.43E+00 tst 1.72E-03 PX 2.56E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1953.58 TCPU 1953.74 DIIS TEST: 0.19499E+03 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1977.25 TCPU 1977.42 POSSIBLY CONDUCTING STATE - EFERMI(AU) -4.0009877E-01 (RES. CHARGE 4.42E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1978.03 TCPU 1978.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1978.04 TCPU 1978.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2154.43 TCPU 2154.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2155.50 TCPU 2155.86 NUMERICALLY INTEGRATED DENSITY 363.9997172747 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2159.30 TCPU 2159.67 CYC 8 ETOT(AU) -4.144847652241E+03 DETOT -5.99E+00 tst 1.82E-02 PX 1.92E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2160.59 TCPU 2160.96 DIIS TEST: 0.17742E+03 AT SCF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2183.47 TCPU 2183.86 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9969303E-01 (RES. CHARGE 0.00E+00;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2184.22 TCPU 2184.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2184.23 TCPU 2184.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2358.57 TCPU 2359.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2359.63 TCPU 2360.23 NUMERICALLY INTEGRATED DENSITY 363.9997168380 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2363.12 TCPU 2363.73 CYC 9 ETOT(AU) -4.149986654821E+03 DETOT -5.14E+00 tst 1.45E-03 PX 1.94E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2364.82 TCPU 2365.44 DIIS TEST: 0.16456E+03 AT SCF CYCLE 9 - DIIS ACTIVE - HISTORY: 9 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2387.47 TCPU 2388.11 POSSIBLY CONDUCTING STATE - EFERMI(AU) -4.0069348E-01 (RES. CHARGE 3.41E-13;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2388.31 TCPU 2388.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2388.33 TCPU 2388.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2562.33 TCPU 2563.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2563.41 TCPU 2564.28 NUMERICALLY INTEGRATED DENSITY 363.9997162827 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2566.93 TCPU 2567.81 CYC 10 ETOT(AU) -4.153731619359E+03 DETOT -3.74E+00 tst 2.74E-03 PX 2.27E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2568.40 TCPU 2569.28 DIIS TEST: 0.16930E+03 AT SCF CYCLE 10 - DIIS ACTIVE - HISTORY: 10 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2592.29 TCPU 2593.20 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9911737E-01 (RES. CHARGE 3.94E-05;IT. 31) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2593.05 TCPU 2593.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2593.06 TCPU 2593.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2764.46 TCPU 2765.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2765.53 TCPU 2766.66 NUMERICALLY INTEGRATED DENSITY 363.9997163407 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2769.03 TCPU 2770.16 CYC 11 ETOT(AU) -4.156121894910E+03 DETOT -2.39E+00 tst 3.43E-03 PX 1.41E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2770.89 TCPU 2772.03 DIIS TEST: 0.16611E+03 AT SCF CYCLE 11 - DIIS ACTIVE - HISTORY: 11 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2794.90 TCPU 2796.06 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9989335E-01 (RES. CHARGE 8.55E-12;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2795.86 TCPU 2797.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2795.87 TCPU 2797.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2968.33 TCPU 2969.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2969.41 TCPU 2970.81 NUMERICALLY INTEGRATED DENSITY 363.9997159810 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2972.92 TCPU 2974.31 CYC 12 ETOT(AU) -4.159252460201E+03 DETOT -3.13E+00 tst 1.78E-03 PX 1.46E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2974.41 TCPU 2975.81 DIIS TEST: 0.15219E+03 AT SCF CYCLE 12 - DIIS ACTIVE - HISTORY: 12 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2996.87 TCPU 2998.30 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9799348E-01 (RES. CHARGE 2.07E-12;IT. 16) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2997.64 TCPU 2999.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2997.65 TCPU 2999.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 3164.38 TCPU 3166.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3165.46 TCPU 3167.11 NUMERICALLY INTEGRATED DENSITY 363.9997160558 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3169.04 TCPU 3170.70 CYC 13 ETOT(AU) -4.159830352617E+03 DETOT -5.78E-01 tst 3.86E-03 PX 1.96E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 3170.91 TCPU 3172.57 DIIS TEST: 0.16404E+03 AT SCF CYCLE 13 - DIIS ACTIVE - HISTORY: 13 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3194.32 TCPU 3196.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9894520E-01 (RES. CHARGE 3.27E-06;IT. 65) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3195.09 TCPU 3196.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3195.11 TCPU 3196.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 3360.80 TCPU 3362.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3361.87 TCPU 3363.77 NUMERICALLY INTEGRATED DENSITY 363.9997153123 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3365.36 TCPU 3367.26 CYC 14 ETOT(AU) -4.161058655587E+03 DETOT -1.23E+00 tst 2.78E-03 PX 2.07E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 3367.31 TCPU 3369.22 DIIS TEST: 0.17386E+03 AT SCF CYCLE 14 - DIIS ACTIVE - HISTORY: 14 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3391.58 TCPU 3393.52 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9879310E-01 (RES. CHARGE 3.59E-11;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3392.40 TCPU 3394.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3392.41 TCPU 3394.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 3563.71 TCPU 3565.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3564.79 TCPU 3566.96 NUMERICALLY INTEGRATED DENSITY 363.9997153894 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3568.33 TCPU 3570.50 CYC 15 ETOT(AU) -4.161775978946E+03 DETOT -7.17E-01 tst 5.85E-05 PX 5.13E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 3570.29 TCPU 3572.47 DIIS TEST: 0.17081E+03 AT SCF CYCLE 15 - DIIS ACTIVE - HISTORY: 15 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3593.42 TCPU 3595.62 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9885021E-01 (RES. CHARGE 4.64E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3594.17 TCPU 3596.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3594.19 TCPU 3596.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 3767.49 TCPU 3769.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3768.56 TCPU 3770.99 NUMERICALLY INTEGRATED DENSITY 363.9997153239 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3772.03 TCPU 3774.46 CYC 16 ETOT(AU) -4.161751724529E+03 DETOT 2.43E-02 tst 5.66E-06 PX 1.57E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 3773.75 TCPU 3776.18 DIIS TEST: 0.17108E+03 AT SCF CYCLE 16 - DIIS ACTIVE - HISTORY: 16 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3796.82 TCPU 3799.29 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9885555E-01 (RES. CHARGE 7.53E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3797.70 TCPU 3800.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3797.71 TCPU 3800.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 3964.45 TCPU 3967.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3965.51 TCPU 3968.19 NUMERICALLY INTEGRATED DENSITY 363.9997153072 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3968.84 TCPU 3971.52 CYC 17 ETOT(AU) -4.161778791847E+03 DETOT -2.71E-02 tst 6.28E-07 PX 2.49E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 3970.92 TCPU 3973.61 DIIS TEST: 0.17097E+03 AT SCF CYCLE 17 - DIIS ACTIVE - HISTORY: 17 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3991.37 TCPU 3994.08 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9886116E-01 (RES. CHARGE 6.00E-12;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3992.65 TCPU 3995.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3992.85 TCPU 3995.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 4164.69 TCPU 4167.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 4165.75 TCPU 4168.69 NUMERICALLY INTEGRATED DENSITY 363.9997152693 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 4169.05 TCPU 4172.00 CYC 18 ETOT(AU) -4.161817631408E+03 DETOT -3.88E-02 tst 1.84E-06 PX 5.93E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 4170.97 TCPU 4173.92 DIIS TEST: 0.17080E+03 AT SCF CYCLE 18 - DIIS ACTIVE - HISTORY: 18 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 4191.44 TCPU 4194.41 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9886789E-01 (RES. CHARGE 8.70E-10;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 4192.29 TCPU 4195.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 4192.30 TCPU 4195.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 4359.91 TCPU 4363.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 4360.97 TCPU 4364.16 NUMERICALLY INTEGRATED DENSITY 363.9997155903 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 4364.23 TCPU 4367.43 CYC 19 ETOT(AU) -4.162001930587E+03 DETOT -1.84E-01 tst 9.44E-05 PX 1.10E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 4366.50 TCPU 4369.70 DIIS TEST: 0.17116E+03 AT SCF CYCLE 19 - DIIS ACTIVE - HISTORY: 19 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 4388.94 TCPU 4392.17 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9897919E-01 (RES. CHARGE 3.00E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 4389.82 TCPU 4393.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 4389.84 TCPU 4393.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 4578.17 TCPU 4581.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 4579.22 TCPU 4582.69 NUMERICALLY INTEGRATED DENSITY 363.9997156452 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 4582.60 TCPU 4586.08 CYC 20 ETOT(AU) -4.162294144855E+03 DETOT -2.92E-01 tst 9.15E-06 PX 9.96E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 4584.74 TCPU 4588.22 DIIS TEST: 0.17013E+03 AT SCF CYCLE 20 - DIIS ACTIVE - HISTORY: 20 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 4605.66 TCPU 4609.16 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9860176E-01 (RES. CHARGE 5.72E-06;IT. 34) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 4606.47 TCPU 4609.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 4606.49 TCPU 4610.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 4775.70 TCPU 4779.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 4776.75 TCPU 4780.48 NUMERICALLY INTEGRATED DENSITY 363.9997154386 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 4780.05 TCPU 4783.78 CYC 21 ETOT(AU) -4.162485773363E+03 DETOT -1.92E-01 tst 1.63E-04 PX 2.60E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 4782.53 TCPU 4786.26 DIIS TEST: 0.17089E+03 AT SCF CYCLE 21 - DIIS ACTIVE - HISTORY: 21 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 4806.29 TCPU 4810.06 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9840899E-01 (RES. CHARGE 2.84E-14;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 4807.07 TCPU 4810.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 4807.08 TCPU 4810.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 5000.66 TCPU 5004.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 5001.71 TCPU 5005.74 NUMERICALLY INTEGRATED DENSITY 363.9997154482 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 5005.14 TCPU 5009.17 CYC 22 ETOT(AU) -4.162404686368E+03 DETOT 8.11E-02 tst 7.08E-05 PX 1.12E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 5007.38 TCPU 5011.41 DIIS TEST: 0.17279E+03 AT SCF CYCLE 22 - DIIS ACTIVE - HISTORY: 22 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 5027.67 TCPU 5031.73 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9848499E-01 (RES. CHARGE 8.53E-14;IT. 20) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 5028.45 TCPU 5032.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 5028.46 TCPU 5032.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 5205.76 TCPU 5210.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 5206.82 TCPU 5211.11 NUMERICALLY INTEGRATED DENSITY 363.9997154013 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 5219.27 TCPU 5223.57 CYC 23 ETOT(AU) -4.162693526682E+03 DETOT -2.89E-01 tst 1.04E-04 PX 5.74E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 5221.72 TCPU 5226.03 DIIS TEST: 0.17244E+03 AT SCF CYCLE 23 - DIIS ACTIVE - HISTORY: 23 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 5244.53 TCPU 5248.86 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9862725E-01 (RES. CHARGE 3.05E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 5245.33 TCPU 5249.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 5245.35 TCPU 5249.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 5428.09 TCPU 5432.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 5429.16 TCPU 5433.74 NUMERICALLY INTEGRATED DENSITY 363.9997152612 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 5432.52 TCPU 5437.10 CYC 24 ETOT(AU) -4.163215462846E+03 DETOT -5.22E-01 tst 1.95E-05 PX 6.68E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 5434.72 TCPU 5439.30 DIIS TEST: 0.17002E+03 AT SCF CYCLE 24 - DIIS ACTIVE - HISTORY: 24 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 5454.29 TCPU 5458.89 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9918758E-01 (RES. CHARGE 1.68E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 5455.32 TCPU 5459.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 5455.33 TCPU 5459.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 5652.08 TCPU 5656.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 5653.14 TCPU 5658.01 NUMERICALLY INTEGRATED DENSITY 363.9997151263 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 5656.45 TCPU 5661.31 CYC 25 ETOT(AU) -4.164276105928E+03 DETOT -1.06E+00 tst 6.24E-04 PX 1.14E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 5659.68 TCPU 5664.55 DIIS TEST: 0.16419E+03 AT SCF CYCLE 25 - DIIS ACTIVE - HISTORY: 25 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 5682.16 TCPU 5687.05 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9898485E-01 (RES. CHARGE 3.23E-06;IT. 34) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 5683.01 TCPU 5687.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 5683.02 TCPU 5687.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 5880.98 TCPU 5886.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 5882.04 TCPU 5887.19 NUMERICALLY INTEGRATED DENSITY 363.9997150042 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 5885.85 TCPU 5891.00 CYC 26 ETOT(AU) -4.164213946237E+03 DETOT 6.22E-02 tst 8.67E-05 PX 1.77E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 5888.07 TCPU 5893.23 DIIS TEST: 0.16563E+03 AT SCF CYCLE 26 - DIIS ACTIVE - HISTORY: 26 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 5908.93 TCPU 5914.11 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9888628E-01 (RES. CHARGE 5.80E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 5909.81 TCPU 5914.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 5909.82 TCPU 5915.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6086.28 TCPU 6091.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6087.35 TCPU 6092.76 NUMERICALLY INTEGRATED DENSITY 363.9997150186 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6090.80 TCPU 6096.22 CYC 27 ETOT(AU) -4.164753196527E+03 DETOT -5.39E-01 tst 7.70E-05 PX 2.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6094.09 TCPU 6099.51 DIIS TEST: 0.16477E+03 AT SCF CYCLE 27 - DIIS ACTIVE - HISTORY: 27 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6116.66 TCPU 6122.12 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9896822E-01 (RES. CHARGE 1.14E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6117.45 TCPU 6122.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6117.46 TCPU 6122.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6287.00 TCPU 6292.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6288.06 TCPU 6293.74 NUMERICALLY INTEGRATED DENSITY 363.9997148803 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6291.34 TCPU 6297.02 CYC 28 ETOT(AU) -4.164977770899E+03 DETOT -2.25E-01 tst 4.02E-05 PX 4.83E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6293.91 TCPU 6299.59 DIIS TEST: 0.16402E+03 AT SCF CYCLE 28 - DIIS ACTIVE - HISTORY: 28 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6319.47 TCPU 6325.19 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9892740E-01 (RES. CHARGE 2.17E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6320.28 TCPU 6325.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6320.29 TCPU 6326.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6493.88 TCPU 6499.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6494.93 TCPU 6500.87 NUMERICALLY INTEGRATED DENSITY 363.9997148817 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6498.32 TCPU 6504.27 CYC 29 ETOT(AU) -4.164986448320E+03 DETOT -8.68E-03 tst 1.02E-06 PX 2.34E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6501.81 TCPU 6507.77 DIIS TEST: 0.16415E+03 AT SCF CYCLE 29 - DIIS ACTIVE - HISTORY: 29 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6522.22 TCPU 6528.20 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9651624E-01 (RES. CHARGE 6.76E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6522.99 TCPU 6528.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6523.00 TCPU 6528.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6695.03 TCPU 6701.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6696.08 TCPU 6702.29 NUMERICALLY INTEGRATED DENSITY 363.9997147701 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6699.48 TCPU 6705.69 CYC 30 ETOT(AU) -4.163947201161E+03 DETOT 1.04E+00 tst 1.84E-03 PX 1.21E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6701.83 TCPU 6708.05 DIIS TEST: 0.17333E+03 AT SCF CYCLE 30 - DIIS ACTIVE - HISTORY: 30 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6724.12 TCPU 6730.36 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9713781E-01 (RES. CHARGE 7.53E-11;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6724.93 TCPU 6731.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6724.94 TCPU 6731.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6896.08 TCPU 6902.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6897.14 TCPU 6903.60 NUMERICALLY INTEGRATED DENSITY 363.9997150476 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6900.78 TCPU 6907.25 CYC 31 ETOT(AU) -4.166303741511E+03 DETOT -2.36E+00 tst 4.56E-04 PX 1.67E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6903.85 TCPU 6910.32 DIIS TEST: 0.16630E+03 AT SCF CYCLE 31 - DIIS ACTIVE - HISTORY: 31 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6927.30 TCPU 6933.80 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9706245E-01 (RES. CHARGE 1.14E-13;IT. 16) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6928.10 TCPU 6934.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6928.11 TCPU 6934.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 7101.02 TCPU 7107.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 7102.07 TCPU 7108.80 NUMERICALLY INTEGRATED DENSITY 363.9997149378 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 7105.49 TCPU 7112.23 CYC 32 ETOT(AU) -4.166575415955E+03 DETOT -2.72E-01 tst 6.41E-05 PX 1.69E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 7108.28 TCPU 7115.01 DIIS TEST: 0.16723E+03 AT SCF CYCLE 32 - DIIS ACTIVE - HISTORY: 32 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 7128.54 TCPU 7135.30 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9759056E-01 (RES. CHARGE 1.23E-11;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 7129.30 TCPU 7136.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 7129.32 TCPU 7136.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 7300.60 TCPU 7307.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 7301.65 TCPU 7308.64 NUMERICALLY INTEGRATED DENSITY 363.9997148807 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 7305.26 TCPU 7312.26 CYC 33 ETOT(AU) -4.166458535000E+03 DETOT 1.17E-01 tst 9.46E-04 PX 1.71E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 7308.26 TCPU 7315.26 DIIS TEST: 0.16860E+03 AT SCF CYCLE 33 - DIIS ACTIVE - HISTORY: 33 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 7328.17 TCPU 7335.19 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9789019E-01 (RES. CHARGE 1.29E-07;IT. 33) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 7328.98 TCPU 7336.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 7328.99 TCPU 7336.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 7501.26 TCPU 7508.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 7502.32 TCPU 7509.56 NUMERICALLY INTEGRATED DENSITY 363.9997148979 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 7505.71 TCPU 7512.96 CYC 34 ETOT(AU) -4.167609274858E+03 DETOT -1.15E+00 tst 1.97E-04 PX 5.92E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 7508.52 TCPU 7515.78 DIIS TEST: 0.16223E+03 AT SCF CYCLE 34 - DIIS ACTIVE - HISTORY: 34 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 7531.61 TCPU 7538.89 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9760388E-01 (RES. CHARGE 5.75E-11;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 7532.38 TCPU 7539.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 7532.39 TCPU 7539.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 7704.29 TCPU 7711.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 7705.34 TCPU 7712.85 NUMERICALLY INTEGRATED DENSITY 363.9997147486 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 7709.03 TCPU 7716.55 CYC 35 ETOT(AU) -4.167341774539E+03 DETOT 2.68E-01 tst 4.49E-04 PX 4.48E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 7712.50 TCPU 7720.02 DIIS TEST: 0.16638E+03 AT SCF CYCLE 35 - DIIS ACTIVE - HISTORY: 35 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 7733.31 TCPU 7740.85 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9761466E-01 (RES. CHARGE 1.71E-13;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 7734.26 TCPU 7741.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 7734.27 TCPU 7741.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 7905.54 TCPU 7913.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 7906.60 TCPU 7914.37 NUMERICALLY INTEGRATED DENSITY 363.9997149839 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 7909.90 TCPU 7917.68 CYC 36 ETOT(AU) -4.168370532522E+03 DETOT -1.03E+00 tst 2.16E-04 PX 4.28E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 7912.92 TCPU 7920.70 DIIS TEST: 0.16794E+03 AT SCF CYCLE 36 - DIIS ACTIVE - HISTORY: 36 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 7935.21 TCPU 7943.02 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9683743E-01 (RES. CHARGE 4.83E-13;IT. 16) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 7935.97 TCPU 7943.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 7935.99 TCPU 7943.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 8109.72 TCPU 8117.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 8110.79 TCPU 8118.82 NUMERICALLY INTEGRATED DENSITY 363.9997149534 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 8114.20 TCPU 8122.24 CYC 37 ETOT(AU) -4.168479401344E+03 DETOT -1.09E-01 tst 1.81E-04 PX 1.73E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 8117.42 TCPU 8125.47 DIIS TEST: 0.16759E+03 AT SCF CYCLE 37 - DIIS ACTIVE - HISTORY: 37 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 8143.20 TCPU 8151.28 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9674206E-01 (RES. CHARGE 1.22E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 8143.95 TCPU 8152.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 8143.96 TCPU 8152.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 8312.40 TCPU 8320.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 8313.47 TCPU 8321.77 NUMERICALLY INTEGRATED DENSITY 363.9997149592 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 8316.79 TCPU 8325.09 CYC 38 ETOT(AU) -4.168512576440E+03 DETOT -3.32E-02 tst 2.78E-06 PX 5.96E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 8319.78 TCPU 8328.09 DIIS TEST: 0.16772E+03 AT SCF CYCLE 38 - DIIS ACTIVE - HISTORY: 38 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 8340.49 TCPU 8348.82 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9763528E-01 (RES. CHARGE 1.10E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 8341.24 TCPU 8349.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 8341.25 TCPU 8349.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 8508.30 TCPU 8516.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 8509.37 TCPU 8517.92 NUMERICALLY INTEGRATED DENSITY 363.9997147267 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 8512.66 TCPU 8521.22 CYC 39 ETOT(AU) -4.168909837122E+03 DETOT -3.97E-01 tst 4.43E-04 PX 2.93E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 8516.04 TCPU 8524.60 DIIS TEST: 0.16500E+03 AT SCF CYCLE 39 - DIIS ACTIVE - HISTORY: 39 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 8536.54 TCPU 8545.13 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9743358E-01 (RES. CHARGE 8.91E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 8537.35 TCPU 8545.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 8537.36 TCPU 8545.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 8705.21 TCPU 8714.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 8706.27 TCPU 8715.08 NUMERICALLY INTEGRATED DENSITY 363.9997141448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 8709.56 TCPU 8718.37 CYC 40 ETOT(AU) -4.169889762512E+03 DETOT -9.80E-01 tst 3.46E-04 PX 1.52E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 8712.87 TCPU 8721.68 DIIS TEST: 0.16357E+03 AT SCF CYCLE 40 - DIIS ACTIVE - HISTORY: 40 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 8734.26 TCPU 8743.10 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9702640E-01 (RES. CHARGE 2.02E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 8735.03 TCPU 8743.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 8735.04 TCPU 8743.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 8898.23 TCPU 8907.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 8899.30 TCPU 8908.36 NUMERICALLY INTEGRATED DENSITY 363.9997140845 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 8902.55 TCPU 8911.61 CYC 41 ETOT(AU) -4.171813605189E+03 DETOT -1.92E+00 tst 3.52E-04 PX 1.79E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 8906.53 TCPU 8915.60 DIIS TEST: 0.16427E+03 AT SCF CYCLE 41 - DIIS ACTIVE - HISTORY: 41 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 8927.37 TCPU 8936.46 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9652561E-01 (RES. CHARGE 2.44E-12;IT. 16) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 8928.12 TCPU 8937.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 8928.13 TCPU 8937.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 9097.79 TCPU 9107.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 9098.86 TCPU 9108.17 NUMERICALLY INTEGRATED DENSITY 363.9997140632 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 9102.26 TCPU 9111.58 CYC 42 ETOT(AU) -4.172540220938E+03 DETOT -7.27E-01 tst 2.23E-04 PX 2.42E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 9105.77 TCPU 9115.09 DIIS TEST: 0.16278E+03 AT SCF CYCLE 42 - DIIS ACTIVE - HISTORY: 42 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 9126.76 TCPU 9136.12 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9683502E-01 (RES. CHARGE 9.55E-11;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 9127.53 TCPU 9136.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 9127.54 TCPU 9136.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 9298.05 TCPU 9307.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 9299.13 TCPU 9308.71 NUMERICALLY INTEGRATED DENSITY 363.9997138727 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 9302.40 TCPU 9311.98 CYC 43 ETOT(AU) -4.174072631629E+03 DETOT -1.53E+00 tst 2.24E-04 PX 2.13E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 9305.99 TCPU 9315.57 DIIS TEST: 0.16059E+03 AT SCF CYCLE 43 - DIIS ACTIVE - HISTORY: 43 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 9327.56 TCPU 9337.17 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9685412E-01 (RES. CHARGE 1.98E-06;IT. 25) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 9328.40 TCPU 9338.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 9328.42 TCPU 9338.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 9499.23 TCPU 9509.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 9500.30 TCPU 9510.13 NUMERICALLY INTEGRATED DENSITY 363.9997136568 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 9503.71 TCPU 9513.55 CYC 44 ETOT(AU) -4.175028724359E+03 DETOT -9.56E-01 tst 4.35E-04 PX 1.93E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 9506.79 TCPU 9516.63 DIIS TEST: 0.15576E+03 AT SCF CYCLE 44 - DIIS ACTIVE - HISTORY: 44 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 9528.82 TCPU 9538.69 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9701698E-01 (RES. CHARGE 2.75E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 9529.69 TCPU 9539.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 9529.71 TCPU 9539.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 9701.81 TCPU 9711.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 9702.86 TCPU 9712.96 NUMERICALLY INTEGRATED DENSITY 363.9997136873 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 9706.15 TCPU 9716.25 CYC 45 ETOT(AU) -4.175128810227E+03 DETOT -1.00E-01 tst 1.52E-04 PX 7.87E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 9710.01 TCPU 9720.12 DIIS TEST: 0.15649E+03 AT SCF CYCLE 45 - DIIS ACTIVE - HISTORY: 45 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 9729.81 TCPU 9739.94 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9647468E-01 (RES. CHARGE 4.04E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 9730.55 TCPU 9740.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 9730.57 TCPU 9740.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 9899.58 TCPU 9909.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 9900.63 TCPU 9910.98 NUMERICALLY INTEGRATED DENSITY 363.9997137310 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 9904.05 TCPU 9914.41 CYC 46 ETOT(AU) -4.175432956099E+03 DETOT -3.04E-01 tst 1.39E-04 PX 2.02E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 9907.81 TCPU 9918.17 DIIS TEST: 0.16028E+03 AT SCF CYCLE 46 - DIIS ACTIVE - HISTORY: 46 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 9931.89 TCPU 9942.28 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9639281E-01 (RES. CHARGE 6.00E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 9932.69 TCPU 9943.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 9932.70 TCPU 9943.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 10125.98 TCPU 10136.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 10127.03 TCPU 10137.68 NUMERICALLY INTEGRATED DENSITY 363.9997137246 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 10130.43 TCPU 10141.08 CYC 47 ETOT(AU) -4.175636230912E+03 DETOT -2.03E-01 tst 5.11E-06 PX 5.99E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 10134.70 TCPU 10145.35 DIIS TEST: 0.16077E+03 AT SCF CYCLE 47 - DIIS ACTIVE - HISTORY: 47 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 10157.23 TCPU 10167.91 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9638502E-01 (RES. CHARGE 4.82E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 10158.01 TCPU 10168.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 10158.03 TCPU 10168.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 10371.85 TCPU 10382.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 10372.90 TCPU 10383.87 NUMERICALLY INTEGRATED DENSITY 363.9997137079 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 10376.19 TCPU 10387.15 CYC 48 ETOT(AU) -4.175664149067E+03 DETOT -2.79E-02 tst 2.19E-06 PX 8.10E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 10379.88 TCPU 10390.85 DIIS TEST: 0.16074E+03 AT SCF CYCLE 48 - DIIS ACTIVE - HISTORY: 48 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 10400.60 TCPU 10411.59 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9695322E-01 (RES. CHARGE 4.86E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 10401.38 TCPU 10412.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 10401.39 TCPU 10412.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 10571.40 TCPU 10582.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 10572.46 TCPU 10583.68 NUMERICALLY INTEGRATED DENSITY 363.9997135555 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 10575.75 TCPU 10586.97 CYC 49 ETOT(AU) -4.176379747420E+03 DETOT -7.16E-01 tst 5.05E-04 PX 3.73E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 10579.60 TCPU 10590.83 DIIS TEST: 0.15802E+03 AT SCF CYCLE 49 - DIIS ACTIVE - HISTORY: 49 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 10601.90 TCPU 10613.15 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9678772E-01 (RES. CHARGE 5.40E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 10602.72 TCPU 10613.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 10602.73 TCPU 10613.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 10767.17 TCPU 10778.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 10768.27 TCPU 10779.74 NUMERICALLY INTEGRATED DENSITY 363.9997135297 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 10772.44 TCPU 10783.92 CYC 50 ETOT(AU) -4.177117418973E+03 DETOT -7.38E-01 tst 1.31E-04 PX 1.19E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 10776.53 TCPU 10788.02 DIIS TEST: 0.15626E+03 AT SCF CYCLE 50 - DIIS ACTIVE - HISTORY: 50 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 10797.64 TCPU 10809.15 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9660108E-01 (RES. CHARGE 3.70E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 10798.59 TCPU 10810.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 10798.68 TCPU 10810.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 10971.17 TCPU 10982.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 10973.34 TCPU 10985.08 NUMERICALLY INTEGRATED DENSITY 363.9997136521 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 10979.36 TCPU 10991.11 CYC 51 ETOT(AU) -4.177532661229E+03 DETOT -4.15E-01 tst 1.77E-04 PX 5.18E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 10983.97 TCPU 10995.73 DIIS TEST: 0.15381E+03 AT SCF CYCLE 51 - DIIS ACTIVE - HISTORY: 51 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 11005.41 TCPU 11017.20 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9658442E-01 (RES. CHARGE 3.73E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 11006.16 TCPU 11017.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 11006.18 TCPU 11017.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 11185.51 TCPU 11197.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 11186.57 TCPU 11198.58 NUMERICALLY INTEGRATED DENSITY 363.9997135981 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 11190.14 TCPU 11202.16 CYC 52 ETOT(AU) -4.177873374226E+03 DETOT -3.41E-01 tst 1.80E-05 PX 7.30E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 11194.02 TCPU 11206.05 DIIS TEST: 0.15436E+03 AT SCF CYCLE 52 - DIIS ACTIVE - HISTORY: 52 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 11215.02 TCPU 11227.07 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9679642E-01 (RES. CHARGE 3.37E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 11216.25 TCPU 11228.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 11216.46 TCPU 11228.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 11429.78 TCPU 11442.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 11430.84 TCPU 11443.17 NUMERICALLY INTEGRATED DENSITY 363.9997137436 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 11434.24 TCPU 11446.58 CYC 53 ETOT(AU) -4.178309930418E+03 DETOT -4.37E-01 tst 5.25E-05 PX 5.56E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 11438.71 TCPU 11451.06 DIIS TEST: 0.15680E+03 AT SCF CYCLE 53 - DIIS ACTIVE - HISTORY: 53 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 11460.67 TCPU 11473.04 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9663302E-01 (RES. CHARGE 1.23E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 11461.43 TCPU 11473.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 11461.44 TCPU 11473.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 11635.19 TCPU 11647.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 11637.06 TCPU 11649.66 NUMERICALLY INTEGRATED DENSITY 363.9997135775 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 11643.33 TCPU 11655.94 CYC 54 ETOT(AU) -4.179165426521E+03 DETOT -8.55E-01 tst 5.01E-05 PX 1.06E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 11647.10 TCPU 11659.71 DIIS TEST: 0.15200E+03 AT SCF CYCLE 54 - DIIS ACTIVE - HISTORY: 54 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 11669.62 TCPU 11682.26 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9676229E-01 (RES. CHARGE 1.88E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 11670.83 TCPU 11683.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 11671.01 TCPU 11683.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 11843.35 TCPU 11856.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 11844.40 TCPU 11857.27 NUMERICALLY INTEGRATED DENSITY 363.9997134104 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 11847.76 TCPU 11860.64 CYC 55 ETOT(AU) -4.179555541584E+03 DETOT -3.90E-01 tst 8.63E-05 PX 2.89E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 11853.01 TCPU 11865.89 DIIS TEST: 0.15401E+03 AT SCF CYCLE 55 - DIIS ACTIVE - HISTORY: 55 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 11874.40 TCPU 11887.31 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9671533E-01 (RES. CHARGE 5.24E-07;IT. 71) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 11875.16 TCPU 11888.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 11875.18 TCPU 11888.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 12121.83 TCPU 12135.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 12122.88 TCPU 12136.11 NUMERICALLY INTEGRATED DENSITY 363.9997132256 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 12126.20 TCPU 12139.43 CYC 56 ETOT(AU) -4.180417858641E+03 DETOT -8.62E-01 tst 1.54E-04 PX 1.94E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 12130.50 TCPU 12143.74 DIIS TEST: 0.15229E+03 AT SCF CYCLE 56 - DIIS ACTIVE - HISTORY: 56 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 12151.78 TCPU 12165.05 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9659373E-01 (RES. CHARGE 1.14E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 12152.54 TCPU 12165.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 12152.56 TCPU 12165.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 12398.18 TCPU 12411.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 12399.26 TCPU 12412.85 NUMERICALLY INTEGRATED DENSITY 363.9997131167 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 12402.63 TCPU 12416.22 CYC 57 ETOT(AU) -4.180994399111E+03 DETOT -5.77E-01 tst 1.86E-04 PX 2.76E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 12408.11 TCPU 12421.71 DIIS TEST: 0.14975E+03 AT SCF CYCLE 57 - DIIS ACTIVE - HISTORY: 57 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 12429.56 TCPU 12443.19 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9675694E-01 (RES. CHARGE 4.83E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 12430.38 TCPU 12444.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 12430.40 TCPU 12444.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 12604.83 TCPU 12618.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 12605.89 TCPU 12619.75 NUMERICALLY INTEGRATED DENSITY 363.9997131890 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 12609.32 TCPU 12623.18 CYC 58 ETOT(AU) -4.181469557082E+03 DETOT -4.75E-01 tst 6.40E-05 PX 1.05E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 12613.32 TCPU 12627.18 DIIS TEST: 0.14905E+03 AT SCF CYCLE 58 - DIIS ACTIVE - HISTORY: 58 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 12634.46 TCPU 12648.36 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9646639E-01 (RES. CHARGE 2.54E-07;IT. 30) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 12635.25 TCPU 12649.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 12635.26 TCPU 12649.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 12897.75 TCPU 12911.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 12899.45 TCPU 12913.68 NUMERICALLY INTEGRATED DENSITY 363.9997127907 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 12903.44 TCPU 12917.68 CYC 59 ETOT(AU) -4.181436082838E+03 DETOT 3.35E-02 tst 9.29E-05 PX 5.13E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 12908.99 TCPU 12923.24 DIIS TEST: 0.15174E+03 AT SCF CYCLE 59 - DIIS ACTIVE - HISTORY: 59 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 12930.37 TCPU 12944.64 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9579566E-01 (RES. CHARGE 2.84E-14;IT. 16) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 12931.51 TCPU 12945.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 12931.53 TCPU 12945.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 13101.07 TCPU 13115.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 13102.59 TCPU 13117.09 NUMERICALLY INTEGRATED DENSITY 363.9997129972 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 13106.00 TCPU 13120.50 CYC 60 ETOT(AU) -4.182779921588E+03 DETOT -1.34E+00 tst 2.40E-04 PX 5.51E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 13110.20 TCPU 13124.70 DIIS TEST: 0.14589E+03 AT SCF CYCLE 60 - DIIS ACTIVE - HISTORY: 60 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13133.10 TCPU 13147.63 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9492892E-01 (RES. CHARGE 1.84E-11;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13133.88 TCPU 13148.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 13133.89 TCPU 13148.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 13302.27 TCPU 13317.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 13303.32 TCPU 13318.08 NUMERICALLY INTEGRATED DENSITY 363.9997130223 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 13311.31 TCPU 13326.07 CYC 61 ETOT(AU) -4.184397728197E+03 DETOT -1.62E+00 tst 3.54E-04 PX 7.67E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 13317.41 TCPU 13332.18 DIIS TEST: 0.14563E+03 AT SCF CYCLE 61 - DIIS ACTIVE - HISTORY: 61 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13340.05 TCPU 13354.85 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9510145E-01 (RES. CHARGE 2.84E-14;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13340.82 TCPU 13355.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 13340.83 TCPU 13355.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 13553.20 TCPU 13568.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 13554.25 TCPU 13569.33 NUMERICALLY INTEGRATED DENSITY 363.9997129314 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 13557.53 TCPU 13572.61 CYC 62 ETOT(AU) -4.185777792687E+03 DETOT -1.38E+00 tst 1.40E-04 PX 6.31E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 13562.09 TCPU 13577.18 DIIS TEST: 0.14409E+03 AT SCF CYCLE 62 - DIIS ACTIVE - HISTORY: 62 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13585.94 TCPU 13601.06 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9503660E-01 (RES. CHARGE 2.84E-14;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13586.68 TCPU 13601.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 13586.70 TCPU 13601.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 13755.34 TCPU 13770.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 13756.73 TCPU 13772.07 NUMERICALLY INTEGRATED DENSITY 363.9997129824 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 13789.66 TCPU 13805.05 CYC 63 ETOT(AU) -4.185920135938E+03 DETOT -1.42E-01 tst 1.09E-05 PX 1.46E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 13795.13 TCPU 13810.52 DIIS TEST: 0.14419E+03 AT SCF CYCLE 63 - DIIS ACTIVE - HISTORY: 63 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 13814.62 TCPU 13830.03 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9479428E-01 (RES. CHARGE 3.41E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 13815.82 TCPU 13831.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 13815.99 TCPU 13831.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 14124.97 TCPU 14140.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 14126.01 TCPU 14141.83 NUMERICALLY INTEGRATED DENSITY 363.9997131609 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 14131.56 TCPU 14147.39 CYC 64 ETOT(AU) -4.185877397532E+03 DETOT 4.27E-02 tst 4.05E-05 PX 1.53E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 14136.39 TCPU 14152.23 DIIS TEST: 0.14467E+03 AT SCF CYCLE 64 - DIIS ACTIVE - HISTORY: 64 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 14157.90 TCPU 14173.76 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9475210E-01 (RES. CHARGE 8.38E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 14158.67 TCPU 14174.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 14158.68 TCPU 14174.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 14326.83 TCPU 14342.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 14327.87 TCPU 14343.95 NUMERICALLY INTEGRATED DENSITY 363.9997131545 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 14331.25 TCPU 14347.34 CYC 65 ETOT(AU) -4.185947950619E+03 DETOT -7.06E-02 tst 3.10E-05 PX 1.59E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 14336.86 TCPU 14352.96 DIIS TEST: 0.14470E+03 AT SCF CYCLE 65 - DIIS ACTIVE - HISTORY: 65 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 14361.61 TCPU 14377.73 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9467370E-01 (RES. CHARGE 1.08E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 14362.51 TCPU 14378.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 14362.52 TCPU 14378.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 14536.62 TCPU 14552.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 14537.71 TCPU 14554.06 NUMERICALLY INTEGRATED DENSITY 363.9997131954 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 14542.20 TCPU 14558.56 CYC 66 ETOT(AU) -4.185900135839E+03 DETOT 4.78E-02 tst 9.73E-06 PX 7.37E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 14547.39 TCPU 14563.75 DIIS TEST: 0.14511E+03 AT SCF CYCLE 66 - DIIS ACTIVE - HISTORY: 66 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 14569.59 TCPU 14585.98 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9496863E-01 (RES. CHARGE 1.92E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 14570.35 TCPU 14586.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 14570.37 TCPU 14586.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 14740.54 TCPU 14757.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 14741.58 TCPU 14758.19 NUMERICALLY INTEGRATED DENSITY 363.9997128911 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 14744.90 TCPU 14761.52 CYC 67 ETOT(AU) -4.185953466675E+03 DETOT -5.33E-02 tst 1.97E-04 PX 3.27E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 14751.19 TCPU 14767.81 DIIS TEST: 0.14633E+03 AT SCF CYCLE 67 - DIIS ACTIVE - HISTORY: 67 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 14771.81 TCPU 14788.47 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9473857E-01 (RES. CHARGE 6.68E-12;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 14772.73 TCPU 14789.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 14772.74 TCPU 14789.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 14953.20 TCPU 14970.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 14954.24 TCPU 14971.13 NUMERICALLY INTEGRATED DENSITY 363.9997130398 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 14957.56 TCPU 14974.45 CYC 68 ETOT(AU) -4.186793681420E+03 DETOT -8.40E-01 tst 1.56E-04 PX 5.70E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 14962.96 TCPU 14979.87 DIIS TEST: 0.13942E+03 AT SCF CYCLE 68 - DIIS ACTIVE - HISTORY: 68 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 14983.64 TCPU 15000.57 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9569338E-01 (RES. CHARGE 6.53E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 14984.42 TCPU 15001.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 14984.43 TCPU 15001.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 15152.80 TCPU 15169.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 15153.85 TCPU 15171.00 NUMERICALLY INTEGRATED DENSITY 363.9997128901 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 15157.21 TCPU 15174.36 CYC 69 ETOT(AU) -4.187001566233E+03 DETOT -2.08E-01 tst 1.93E-04 PX 8.83E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 15163.65 TCPU 15180.81 DIIS TEST: 0.14398E+03 AT SCF CYCLE 69 - DIIS ACTIVE - HISTORY: 69 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 15184.95 TCPU 15202.14 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9572577E-01 (RES. CHARGE 4.21E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 15185.74 TCPU 15202.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 15185.75 TCPU 15202.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 15352.28 TCPU 15369.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 15353.32 TCPU 15370.73 NUMERICALLY INTEGRATED DENSITY 363.9997126368 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 15356.60 TCPU 15374.01 CYC 70 ETOT(AU) -4.187687580883E+03 DETOT -6.86E-01 tst 1.23E-04 PX 5.10E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 15362.30 TCPU 15379.72 DIIS TEST: 0.14733E+03 AT SCF CYCLE 70 - DIIS ACTIVE - HISTORY: 70 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 15383.77 TCPU 15401.21 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9608517E-01 (RES. CHARGE 1.71E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 15384.62 TCPU 15402.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 15384.63 TCPU 15402.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 15552.15 TCPU 15569.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 15553.19 TCPU 15570.86 NUMERICALLY INTEGRATED DENSITY 363.9997126847 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 15556.49 TCPU 15574.16 CYC 71 ETOT(AU) -4.189495424242E+03 DETOT -1.81E+00 tst 1.55E-04 PX 7.58E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 15562.25 TCPU 15579.93 DIIS TEST: 0.14553E+03 AT SCF CYCLE 71 - DIIS ACTIVE - HISTORY: 71 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 15585.27 TCPU 15602.97 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9481373E-01 (RES. CHARGE 2.60E-11;IT. 16) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 15586.06 TCPU 15603.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 15586.07 TCPU 15603.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 15753.52 TCPU 15771.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 15754.57 TCPU 15772.49 NUMERICALLY INTEGRATED DENSITY 363.9997122669 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 15757.86 TCPU 15775.79 CYC 72 ETOT(AU) -4.191150101012E+03 DETOT -1.65E+00 tst 1.05E-03 PX 1.10E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 15763.04 TCPU 15780.98 DIIS TEST: 0.14471E+03 AT SCF CYCLE 72 - DIIS ACTIVE - HISTORY: 72 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 15786.45 TCPU 15804.42 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9384130E-01 (RES. CHARGE 8.98E-12;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 15787.60 TCPU 15805.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 15787.69 TCPU 15805.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 16011.18 TCPU 16029.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 16012.23 TCPU 16030.49 NUMERICALLY INTEGRATED DENSITY 363.9997121967 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 16015.65 TCPU 16033.92 CYC 73 ETOT(AU) -4.192926027248E+03 DETOT -1.78E+00 tst 3.65E-04 PX 1.27E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 16022.15 TCPU 16040.43 DIIS TEST: 0.14380E+03 AT SCF CYCLE 73 - DIIS ACTIVE - HISTORY: 73 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 16047.84 TCPU 16066.15 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9424894E-01 (RES. CHARGE 2.04E-06;IT. 37) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 16048.64 TCPU 16066.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 16048.65 TCPU 16066.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 16221.88 TCPU 16240.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 16223.58 TCPU 16242.11 NUMERICALLY INTEGRATED DENSITY 363.9997120058 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 16238.47 TCPU 16257.02 CYC 74 ETOT(AU) -4.194001134873E+03 DETOT -1.08E+00 tst 9.56E-05 PX 4.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 16243.37 TCPU 16261.93 DIIS TEST: 0.14080E+03 AT SCF CYCLE 74 - DIIS ACTIVE - HISTORY: 74 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 16266.36 TCPU 16284.93 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9382774E-01 (RES. CHARGE 7.11E-13;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 16267.37 TCPU 16285.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 16267.39 TCPU 16285.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 16437.99 TCPU 16456.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 16439.04 TCPU 16457.84 NUMERICALLY INTEGRATED DENSITY 363.9997121188 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 16442.23 TCPU 16461.03 CYC 75 ETOT(AU) -4.193737139250E+03 DETOT 2.64E-01 tst 1.69E-04 PX 9.98E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 16448.85 TCPU 16467.66 DIIS TEST: 0.14524E+03 AT SCF CYCLE 75 - DIIS ACTIVE - HISTORY: 75 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 16472.21 TCPU 16491.04 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9375062E-01 (RES. CHARGE 1.03E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 16472.95 TCPU 16491.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 16472.97 TCPU 16491.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 16643.12 TCPU 16662.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 16644.17 TCPU 16663.23 NUMERICALLY INTEGRATED DENSITY 363.9997122142 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 16647.55 TCPU 16666.61 CYC 76 ETOT(AU) -4.193490927703E+03 DETOT 2.46E-01 tst 2.65E-05 PX 1.93E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 16653.15 TCPU 16672.22 DIIS TEST: 0.14776E+03 AT SCF CYCLE 76 - DIIS ACTIVE - HISTORY: 76 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 16678.98 TCPU 16698.09 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9374635E-01 (RES. CHARGE 6.74E-08;IT. 23) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 16679.76 TCPU 16698.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 16679.77 TCPU 16698.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 16853.11 TCPU 16872.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 16854.15 TCPU 16873.49 NUMERICALLY INTEGRATED DENSITY 363.9997122069 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 16857.54 TCPU 16876.88 CYC 77 ETOT(AU) -4.193625707861E+03 DETOT -1.35E-01 tst 3.25E-06 PX 6.35E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 16863.27 TCPU 16882.61 DIIS TEST: 0.14666E+03 AT SCF CYCLE 77 - DIIS ACTIVE - HISTORY: 77 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 16883.72 TCPU 16903.09 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9399978E-01 (RES. CHARGE 9.68E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 16884.50 TCPU 16903.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 16884.51 TCPU 16903.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 17049.59 TCPU 17069.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 17050.64 TCPU 17070.23 NUMERICALLY INTEGRATED DENSITY 363.9997121887 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 17053.72 TCPU 17073.31 CYC 78 ETOT(AU) -4.194088940621E+03 DETOT -4.63E-01 tst 8.00E-05 PX 1.19E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 17059.19 TCPU 17078.79 DIIS TEST: 0.14408E+03 AT SCF CYCLE 78 - DIIS ACTIVE - HISTORY: 78 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 17080.75 TCPU 17100.37 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9208935E-01 (RES. CHARGE 1.64E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 17081.53 TCPU 17101.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 17081.54 TCPU 17101.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 17258.16 TCPU 17278.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 17259.19 TCPU 17279.05 NUMERICALLY INTEGRATED DENSITY 363.9997125330 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 17262.42 TCPU 17282.28 CYC 79 ETOT(AU) -4.193225902780E+03 DETOT 8.63E-01 tst 2.09E-03 PX 1.15E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 17268.95 TCPU 17288.82 DIIS TEST: 0.16198E+03 AT SCF CYCLE 79 - DIIS ACTIVE - HISTORY: 79 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 17293.87 TCPU 17313.77 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9224876E-01 (RES. CHARGE 6.82E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 17294.69 TCPU 17314.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 17294.70 TCPU 17314.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 17482.49 TCPU 17502.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 17483.54 TCPU 17503.69 NUMERICALLY INTEGRATED DENSITY 363.9997124364 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 17486.74 TCPU 17506.89 CYC 80 ETOT(AU) -4.194199460869E+03 DETOT -9.74E-01 tst 1.61E-05 PX 2.57E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 17491.98 TCPU 17512.14 DIIS TEST: 0.15985E+03 AT SCF CYCLE 80 - DIIS ACTIVE - HISTORY: 80 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 17511.77 TCPU 17531.95 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9210505E-01 (RES. CHARGE 2.05E-10;IT. 16) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 17513.12 TCPU 17533.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 17513.29 TCPU 17533.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 17710.94 TCPU 17731.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 17711.99 TCPU 17732.43 NUMERICALLY INTEGRATED DENSITY 363.9997124018 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 17715.11 TCPU 17735.56 CYC 81 ETOT(AU) -4.194284029822E+03 DETOT -8.46E-02 tst 1.75E-05 PX 3.96E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 17721.95 TCPU 17742.41 DIIS TEST: 0.15934E+03 AT SCF CYCLE 81 - DIIS ACTIVE - HISTORY: 81 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 17740.93 TCPU 17761.42 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9220848E-01 (RES. CHARGE 8.29E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 17741.67 TCPU 17762.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 17741.68 TCPU 17762.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 17903.52 TCPU 17924.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 17904.57 TCPU 17925.26 NUMERICALLY INTEGRATED DENSITY 363.9997124349 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 17907.82 TCPU 17928.51 CYC 82 ETOT(AU) -4.194235107444E+03 DETOT 4.89E-02 tst 1.66E-05 PX 1.06E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 17913.74 TCPU 17934.44 DIIS TEST: 0.15994E+03 AT SCF CYCLE 82 - DIIS ACTIVE - HISTORY: 82 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 17934.93 TCPU 17955.66 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9204358E-01 (RES. CHARGE 1.22E-10;IT. 16) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 17935.68 TCPU 17956.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 17935.69 TCPU 17956.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 18098.23 TCPU 18119.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 18099.28 TCPU 18120.23 NUMERICALLY INTEGRATED DENSITY 363.9997124040 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 18102.39 TCPU 18123.34 CYC 83 ETOT(AU) -4.194259292137E+03 DETOT -2.42E-02 tst 1.18E-05 PX 9.88E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 18109.87 TCPU 18130.83 DIIS TEST: 0.15965E+03 AT SCF CYCLE 83 - DIIS ACTIVE - HISTORY: 83 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 18131.97 TCPU 18152.96 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9219653E-01 (RES. CHARGE 0.00E+00;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 18132.71 TCPU 18153.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 18132.73 TCPU 18153.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 18295.81 TCPU 18317.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 18296.90 TCPU 18318.10 NUMERICALLY INTEGRATED DENSITY 363.9997123446 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 18301.12 TCPU 18322.33 CYC 84 ETOT(AU) -4.194424855984E+03 DETOT -1.66E-01 tst 8.74E-05 PX 3.94E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 18306.60 TCPU 18327.82 DIIS TEST: 0.15912E+03 AT SCF CYCLE 84 - DIIS ACTIVE - HISTORY: 84 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 18329.49 TCPU 18350.73 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9211124E-01 (RES. CHARGE 3.53E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 18330.27 TCPU 18351.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 18330.28 TCPU 18351.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 18497.32 TCPU 18518.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 18498.38 TCPU 18519.84 NUMERICALLY INTEGRATED DENSITY 363.9997123354 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 18501.63 TCPU 18523.10 CYC 85 ETOT(AU) -4.194465047370E+03 DETOT -4.02E-02 tst 5.49E-06 PX 2.12E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 18508.07 TCPU 18529.55 DIIS TEST: 0.15894E+03 AT SCF CYCLE 85 - DIIS ACTIVE - HISTORY: 85 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 18528.46 TCPU 18549.96 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9192186E-01 (RES. CHARGE 9.38E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 18529.21 TCPU 18550.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 18529.22 TCPU 18550.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 18690.47 TCPU 18712.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 18691.52 TCPU 18713.24 NUMERICALLY INTEGRATED DENSITY 363.9997123858 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 18694.82 TCPU 18716.37 CYC 86 ETOT(AU) -4.194652781029E+03 DETOT -1.88E-01 tst 1.37E-04 PX 5.87E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 18700.52 TCPU 18722.08 DIIS TEST: 0.15893E+03 AT SCF CYCLE 86 - DIIS ACTIVE - HISTORY: 86 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 18721.39 TCPU 18742.97 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9204591E-01 (RES. CHARGE 1.14E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 18722.26 TCPU 18743.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 18722.28 TCPU 18743.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 18883.31 TCPU 18905.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 18884.36 TCPU 18906.15 NUMERICALLY INTEGRATED DENSITY 363.9997120621 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 18887.53 TCPU 18909.33 CYC 87 ETOT(AU) -4.196755605571E+03 DETOT -2.10E+00 tst 3.38E-04 PX 2.51E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 18894.51 TCPU 18916.31 DIIS TEST: 0.15167E+03 AT SCF CYCLE 87 - DIIS ACTIVE - HISTORY: 87 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 18920.28 TCPU 18942.12 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9202896E-01 (RES. CHARGE 1.00E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 18921.10 TCPU 18942.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 18921.11 TCPU 18942.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 19083.54 TCPU 19105.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 19084.60 TCPU 19106.66 NUMERICALLY INTEGRATED DENSITY 363.9997120661 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 19087.76 TCPU 19109.82 CYC 88 ETOT(AU) -4.197006770465E+03 DETOT -2.51E-01 tst 3.23E-06 PX 3.20E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 19094.04 TCPU 19116.11 DIIS TEST: 0.15165E+03 AT SCF CYCLE 88 - DIIS ACTIVE - HISTORY: 88 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 19112.55 TCPU 19134.64 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9199907E-01 (RES. CHARGE 0.00E+00;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 19113.35 TCPU 19135.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 19113.36 TCPU 19135.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 19276.89 TCPU 19299.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 19277.94 TCPU 19300.24 NUMERICALLY INTEGRATED DENSITY 363.9997120791 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 19281.15 TCPU 19303.46 CYC 89 ETOT(AU) -4.196912120590E+03 DETOT 9.46E-02 tst 4.96E-06 PX 5.24E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 19302.43 TCPU 19324.76 DIIS TEST: 0.15226E+03 AT SCF CYCLE 89 - DIIS ACTIVE - HISTORY: 89 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 19329.56 TCPU 19351.93 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9200239E-01 (RES. CHARGE 1.34E-10;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 19330.32 TCPU 19352.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 19330.33 TCPU 19352.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 19758.52 TCPU 19781.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 19759.57 TCPU 19782.50 NUMERICALLY INTEGRATED DENSITY 363.9997120684 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 19762.76 TCPU 19785.69 CYC 90 ETOT(AU) -4.196915018499E+03 DETOT -2.90E-03 tst 1.76E-07 PX 7.60E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 19768.62 TCPU 19791.56 DIIS TEST: 0.15227E+03 AT SCF CYCLE 90 - DIIS ACTIVE - HISTORY: 90 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 19788.36 TCPU 19811.32 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9208178E-01 (RES. CHARGE 1.62E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 19789.51 TCPU 19812.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 19789.67 TCPU 19812.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 20014.01 TCPU 20037.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 20015.16 TCPU 20038.42 NUMERICALLY INTEGRATED DENSITY 363.9997120729 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 20018.40 TCPU 20041.66 CYC 91 ETOT(AU) -4.196959667419E+03 DETOT -4.46E-02 tst 1.20E-06 PX 3.72E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 20025.78 TCPU 20049.05 DIIS TEST: 0.15195E+03 AT SCF CYCLE 91 - DIIS ACTIVE - HISTORY: 91 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 20046.88 TCPU 20070.18 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9151488E-01 (RES. CHARGE 1.14E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 20047.63 TCPU 20070.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 20047.64 TCPU 20070.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 20213.07 TCPU 20236.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 20214.12 TCPU 20237.64 NUMERICALLY INTEGRATED DENSITY 363.9997113109 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 20217.34 TCPU 20240.86 CYC 92 ETOT(AU) -4.196372062163E+03 DETOT 5.88E-01 tst 3.32E-04 PX 1.70E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 20223.31 TCPU 20246.84 DIIS TEST: 0.15614E+03 AT SCF CYCLE 92 - DIIS ACTIVE - HISTORY: 92 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 20244.17 TCPU 20267.73 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9126122E-01 (RES. CHARGE 2.76E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 20245.32 TCPU 20268.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 20245.49 TCPU 20269.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 20523.38 TCPU 20547.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 20524.43 TCPU 20548.35 NUMERICALLY INTEGRATED DENSITY 363.9997113040 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 20527.66 TCPU 20551.58 CYC 93 ETOT(AU) -4.196973599653E+03 DETOT -6.02E-01 tst 6.87E-05 PX 1.24E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 20534.88 TCPU 20558.81 DIIS TEST: 0.15752E+03 AT SCF CYCLE 93 - DIIS ACTIVE - HISTORY: 93 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 20558.68 TCPU 20582.64 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9126813E-01 (RES. CHARGE 1.23E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 20559.44 TCPU 20583.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 20559.46 TCPU 20583.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 20799.44 TCPU 20823.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 20801.23 TCPU 20825.51 NUMERICALLY INTEGRATED DENSITY 363.9997113021 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 20813.54 TCPU 20837.83 CYC 94 ETOT(AU) -4.197164432910E+03 DETOT -1.91E-01 tst 3.13E-06 PX 1.68E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 20820.42 TCPU 20844.73 DIIS TEST: 0.15707E+03 AT SCF CYCLE 94 - DIIS ACTIVE - HISTORY: 94 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 20842.04 TCPU 20866.37 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9120245E-01 (RES. CHARGE 5.18E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 20843.23 TCPU 20867.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 20843.39 TCPU 20867.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 21097.55 TCPU 21122.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 21098.59 TCPU 21123.26 NUMERICALLY INTEGRATED DENSITY 363.9997112890 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 21102.22 TCPU 21126.89 CYC 95 ETOT(AU) -4.197351653978E+03 DETOT -1.87E-01 tst 3.57E-06 PX 2.25E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 21109.95 TCPU 21134.63 DIIS TEST: 0.15666E+03 AT SCF CYCLE 95 - DIIS ACTIVE - HISTORY: 95 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 21131.68 TCPU 21156.38 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9115635E-01 (RES. CHARGE 1.01E-05;IT. 31) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 21132.45 TCPU 21157.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 21132.46 TCPU 21157.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 21295.83 TCPU 21320.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 21296.88 TCPU 21321.80 NUMERICALLY INTEGRATED DENSITY 363.9997112099 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 21300.09 TCPU 21325.01 CYC 96 ETOT(AU) -4.197293935211E+03 DETOT 5.77E-02 tst 1.99E-05 PX 8.18E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 21307.06 TCPU 21332.00 DIIS TEST: 0.15668E+03 AT SCF CYCLE 96 - DIIS ACTIVE - HISTORY: 96 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 21328.49 TCPU 21353.46 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9098646E-01 (RES. CHARGE 5.68E-14;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 21329.33 TCPU 21354.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 21329.34 TCPU 21354.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 21487.51 TCPU 21512.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 21488.56 TCPU 21513.73 NUMERICALLY INTEGRATED DENSITY 363.9997113744 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 21491.64 TCPU 21516.81 CYC 97 ETOT(AU) -4.197454095534E+03 DETOT -1.60E-01 tst 8.92E-05 PX 3.95E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 21499.31 TCPU 21524.49 DIIS TEST: 0.15722E+03 AT SCF CYCLE 97 - DIIS ACTIVE - HISTORY: 97 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 21521.25 TCPU 21546.46 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9097294E-01 (RES. CHARGE 4.83E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 21522.10 TCPU 21547.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 21522.11 TCPU 21547.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 21678.50 TCPU 21703.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 21679.55 TCPU 21704.97 NUMERICALLY INTEGRATED DENSITY 363.9997113211 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 21682.66 TCPU 21708.08 CYC 98 ETOT(AU) -4.197656707450E+03 DETOT -2.03E-01 tst 1.28E-05 PX 1.98E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 21688.96 TCPU 21714.39 DIIS TEST: 0.15756E+03 AT SCF CYCLE 98 - DIIS ACTIVE - HISTORY: 98 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 21711.05 TCPU 21736.51 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9095941E-01 (RES. CHARGE 1.18E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 21711.85 TCPU 21737.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 21711.87 TCPU 21737.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 21871.66 TCPU 21897.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 21872.72 TCPU 21898.38 NUMERICALLY INTEGRATED DENSITY 363.9997115029 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 21875.80 TCPU 21901.47 CYC 99 ETOT(AU) -4.198154329774E+03 DETOT -4.98E-01 tst 8.66E-05 PX 2.77E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 21884.43 TCPU 21910.11 DIIS TEST: 0.15798E+03 AT SCF CYCLE 99 - DIIS ACTIVE - HISTORY: 99 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 21911.19 TCPU 21936.90 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9098040E-01 (RES. CHARGE 9.95E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 21912.01 TCPU 21937.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 21912.03 TCPU 21937.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 22074.33 TCPU 22100.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 22075.39 TCPU 22101.32 NUMERICALLY INTEGRATED DENSITY 363.9997114902 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 22078.60 TCPU 22104.54 CYC 100 ETOT(AU) -4.198352147571E+03 DETOT -1.98E-01 tst 7.06E-07 PX 3.04E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 22085.17 TCPU 22111.11 DIIS TEST: 0.15778E+03 AT SCF CYCLE 100 - DIIS ACTIVE - HISTORY: 100 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 22105.57 TCPU 22131.54 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9084046E-01 (RES. CHARGE 5.68E-14;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 22106.35 TCPU 22132.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 22106.39 TCPU 22132.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 22281.07 TCPU 22307.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 22282.11 TCPU 22308.30 NUMERICALLY INTEGRATED DENSITY 363.9997114066 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 22285.37 TCPU 22311.57 CYC 101 ETOT(AU) -4.198851764882E+03 DETOT -5.00E-01 tst 9.39E-06 PX 3.47E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 22293.36 TCPU 22319.57 DIIS TEST: 0.15682E+03 AT SCF CYCLE 101 - DIIS ACTIVE - HISTORY: 101 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 22316.78 TCPU 22343.02 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9086143E-01 (RES. CHARGE 3.13E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 22317.70 TCPU 22343.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 22317.71 TCPU 22343.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 22483.26 TCPU 22509.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 22484.31 TCPU 22510.77 NUMERICALLY INTEGRATED DENSITY 363.9997114039 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 22487.44 TCPU 22513.91 CYC 102 ETOT(AU) -4.199211863291E+03 DETOT -3.60E-01 tst 1.79E-05 PX 9.53E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 22493.96 TCPU 22520.43 DIIS TEST: 0.15551E+03 AT SCF CYCLE 102 - DIIS ACTIVE - HISTORY: 102 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 22515.35 TCPU 22541.85 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9080708E-01 (RES. CHARGE 9.38E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 22516.10 TCPU 22542.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 22516.12 TCPU 22542.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 22680.11 TCPU 22706.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 22681.17 TCPU 22707.88 NUMERICALLY INTEGRATED DENSITY 363.9997113552 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 22684.40 TCPU 22711.12 CYC 103 ETOT(AU) -4.199408811471E+03 DETOT -1.97E-01 tst 3.70E-05 PX 2.68E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 22691.38 TCPU 22718.11 DIIS TEST: 0.15477E+03 AT SCF CYCLE 103 - DIIS ACTIVE - HISTORY: 103 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 22715.61 TCPU 22742.36 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9081894E-01 (RES. CHARGE 3.49E-06;IT. 52) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 22716.42 TCPU 22743.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 22716.43 TCPU 22743.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 22881.63 TCPU 22908.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 22882.68 TCPU 22909.65 NUMERICALLY INTEGRATED DENSITY 363.9997113273 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 22885.83 TCPU 22912.81 CYC 104 ETOT(AU) -4.199556962460E+03 DETOT -1.48E-01 tst 4.71E-06 PX 1.23E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 22893.04 TCPU 22920.03 DIIS TEST: 0.15427E+03 AT SCF CYCLE 104 - DIIS ACTIVE - HISTORY: 104 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 22913.70 TCPU 22940.71 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9108003E-01 (RES. CHARGE 6.32E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 22914.63 TCPU 22941.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 22914.64 TCPU 22941.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 23078.77 TCPU 23106.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 23079.83 TCPU 23107.06 NUMERICALLY INTEGRATED DENSITY 363.9997108932 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 23083.10 TCPU 23110.34 CYC 105 ETOT(AU) -4.201736836262E+03 DETOT -2.18E+00 tst 3.55E-04 PX 5.13E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 23091.07 TCPU 23118.31 DIIS TEST: 0.15076E+03 AT SCF CYCLE 105 - DIIS ACTIVE - HISTORY: 105 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 23114.99 TCPU 23142.26 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9106112E-01 (RES. CHARGE 8.75E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 23115.78 TCPU 23143.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 23115.79 TCPU 23143.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 23295.22 TCPU 23322.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 23296.28 TCPU 23323.79 NUMERICALLY INTEGRATED DENSITY 363.9997108649 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 23299.49 TCPU 23327.01 CYC 106 ETOT(AU) -4.202345689136E+03 DETOT -6.09E-01 tst 1.98E-05 PX 1.41E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 23306.91 TCPU 23334.43 DIIS TEST: 0.14948E+03 AT SCF CYCLE 106 - DIIS ACTIVE - HISTORY: 106 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 23327.79 TCPU 23355.34 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9111956E-01 (RES. CHARGE 2.05E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 23328.60 TCPU 23356.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 23328.62 TCPU 23356.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 23504.92 TCPU 23532.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 23505.97 TCPU 23533.75 NUMERICALLY INTEGRATED DENSITY 363.9997106336 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 23509.25 TCPU 23537.03 CYC 107 ETOT(AU) -4.203243508370E+03 DETOT -8.98E-01 tst 7.21E-04 PX 3.38E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 23517.79 TCPU 23545.58 DIIS TEST: 0.14998E+03 AT SCF CYCLE 107 - DIIS ACTIVE - HISTORY: 107 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 23539.76 TCPU 23567.58 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9117058E-01 (RES. CHARGE 7.06E-07;IT. 38) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 23540.52 TCPU 23568.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 23540.54 TCPU 23568.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 23702.31 TCPU 23730.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 23703.37 TCPU 23731.41 NUMERICALLY INTEGRATED DENSITY 363.9997104921 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 23706.81 TCPU 23734.85 CYC 108 ETOT(AU) -4.205130890837E+03 DETOT -1.89E+00 tst 2.02E-04 PX 2.36E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 23713.91 TCPU 23741.96 DIIS TEST: 0.14354E+03 AT SCF CYCLE 108 - DIIS ACTIVE - HISTORY: 108 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 23740.81 TCPU 23768.89 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9104945E-01 (RES. CHARGE 1.71E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 23741.61 TCPU 23769.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 23741.62 TCPU 23769.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 23945.86 TCPU 23974.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 23946.93 TCPU 23975.28 NUMERICALLY INTEGRATED DENSITY 363.9997104735 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 23950.32 TCPU 23978.68 CYC 109 ETOT(AU) -4.205205628480E+03 DETOT -7.47E-02 tst 1.87E-06 PX 2.72E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 23959.09 TCPU 23987.46 DIIS TEST: 0.14519E+03 AT SCF CYCLE 109 - DIIS ACTIVE - HISTORY: 109 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 23987.18 TCPU 24015.58 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9089895E-01 (RES. CHARGE 2.84E-14;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 23988.11 TCPU 24016.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 23988.12 TCPU 24016.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 24166.96 TCPU 24195.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 24168.03 TCPU 24196.67 NUMERICALLY INTEGRATED DENSITY 363.9997103480 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 24171.65 TCPU 24200.30 CYC 110 ETOT(AU) -4.205190748334E+03 DETOT 1.49E-02 tst 5.43E-05 PX 4.67E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 24179.16 TCPU 24207.81 DIIS TEST: 0.14657E+03 AT SCF CYCLE 110 - DIIS ACTIVE - HISTORY: 110 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 24211.40 TCPU 24240.09 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9088888E-01 (RES. CHARGE 7.66E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 24212.24 TCPU 24240.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 24212.26 TCPU 24240.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 24409.98 TCPU 24438.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 24411.12 TCPU 24440.08 NUMERICALLY INTEGRATED DENSITY 363.9997103256 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 24414.87 TCPU 24443.83 CYC 111 ETOT(AU) -4.205209267576E+03 DETOT -1.85E-02 tst 1.21E-07 PX 2.22E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 24423.65 TCPU 24452.62 DIIS TEST: 0.14661E+03 AT SCF CYCLE 111 - DIIS ACTIVE - HISTORY: 111 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 24449.52 TCPU 24478.53 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9088679E-01 (RES. CHARGE 1.28E-12;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 24450.86 TCPU 24479.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 24451.00 TCPU 24480.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 24632.86 TCPU 24662.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 24633.92 TCPU 24663.16 NUMERICALLY INTEGRATED DENSITY 363.9997103193 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 24637.58 TCPU 24666.83 CYC 112 ETOT(AU) -4.205193760267E+03 DETOT 1.55E-02 tst 5.23E-08 PX 3.24E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 24645.38 TCPU 24674.64 DIIS TEST: 0.14668E+03 AT SCF CYCLE 112 - DIIS ACTIVE - HISTORY: 112 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 24672.86 TCPU 24702.15 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9094061E-01 (RES. CHARGE 3.14E-06;IT. 35) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 24673.74 TCPU 24703.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 24673.76 TCPU 24703.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 24859.53 TCPU 24889.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 24860.59 TCPU 24890.13 NUMERICALLY INTEGRATED DENSITY 363.9997103262 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 24863.96 TCPU 24893.50 CYC 113 ETOT(AU) -4.205300069757E+03 DETOT -1.06E-01 tst 2.40E-05 PX 5.35E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 24873.07 TCPU 24902.62 DIIS TEST: 0.14584E+03 AT SCF CYCLE 113 - DIIS ACTIVE - HISTORY: 113 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 24899.74 TCPU 24929.33 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9112318E-01 (RES. CHARGE 2.54E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 24900.62 TCPU 24930.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 24900.63 TCPU 24930.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 25159.20 TCPU 25189.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 25160.27 TCPU 25190.20 NUMERICALLY INTEGRATED DENSITY 363.9997103192 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 25163.94 TCPU 25193.87 CYC 114 ETOT(AU) -4.205517657592E+03 DETOT -2.18E-01 tst 3.03E-05 PX 7.57E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 25171.71 TCPU 25201.65 DIIS TEST: 0.14386E+03 AT SCF CYCLE 114 - DIIS ACTIVE - HISTORY: 114 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 25200.33 TCPU 25230.30 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9092097E-01 (RES. CHARGE 1.58E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 25201.20 TCPU 25231.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 25201.21 TCPU 25231.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 25451.79 TCPU 25482.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 25452.88 TCPU 25483.18 NUMERICALLY INTEGRATED DENSITY 363.9997102850 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 25456.54 TCPU 25486.85 CYC 115 ETOT(AU) -4.205691401100E+03 DETOT -1.74E-01 tst 3.33E-04 PX 2.50E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 25464.93 TCPU 25495.25 DIIS TEST: 0.14695E+03 AT SCF CYCLE 115 - DIIS ACTIVE - HISTORY: 115 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 25499.78 TCPU 25530.15 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9089705E-01 (RES. CHARGE 3.78E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 25500.63 TCPU 25531.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 25500.65 TCPU 25531.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 25781.04 TCPU 25811.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 25782.10 TCPU 25812.84 NUMERICALLY INTEGRATED DENSITY 363.9997103022 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 25785.49 TCPU 25816.22 CYC 116 ETOT(AU) -4.205761441146E+03 DETOT -7.00E-02 tst 9.30E-07 PX 2.70E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 25793.89 TCPU 25824.63 DIIS TEST: 0.14704E+03 AT SCF CYCLE 116 - DIIS ACTIVE - HISTORY: 116 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 25815.08 TCPU 25845.86 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9087684E-01 (RES. CHARGE 6.82E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 25816.33 TCPU 25847.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 25816.34 TCPU 25847.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 25991.02 TCPU 26022.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 25992.08 TCPU 26023.09 NUMERICALLY INTEGRATED DENSITY 363.9997102832 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 25995.69 TCPU 26026.70 CYC 117 ETOT(AU) -4.205913786625E+03 DETOT -1.52E-01 tst 1.02E-05 PX 1.46E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 26005.21 TCPU 26036.23 DIIS TEST: 0.14781E+03 AT SCF CYCLE 117 - DIIS ACTIVE - HISTORY: 117 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 26027.64 TCPU 26058.69 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9064875E-01 (RES. CHARGE 2.67E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 26028.42 TCPU 26059.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 26028.44 TCPU 26059.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 26216.08 TCPU 26247.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 26217.21 TCPU 26248.50 NUMERICALLY INTEGRATED DENSITY 363.9997102070 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 26220.87 TCPU 26252.17 CYC 118 ETOT(AU) -4.206551759123E+03 DETOT -6.38E-01 tst 6.01E-05 PX 5.42E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 26228.71 TCPU 26260.01 DIIS TEST: 0.14845E+03 AT SCF CYCLE 118 - DIIS ACTIVE - HISTORY: 118 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 26251.88 TCPU 26283.22 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9063564E-01 (RES. CHARGE 1.99E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 26252.66 TCPU 26284.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 26252.67 TCPU 26284.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 26430.91 TCPU 26462.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 26431.97 TCPU 26463.55 NUMERICALLY INTEGRATED DENSITY 363.9997101673 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 26435.61 TCPU 26467.19 CYC 119 ETOT(AU) -4.206715205737E+03 DETOT -1.63E-01 tst 4.19E-06 PX 3.09E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 26445.10 TCPU 26476.69 DIIS TEST: 0.14828E+03 AT SCF CYCLE 119 - DIIS ACTIVE - HISTORY: 119 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 26467.20 TCPU 26498.82 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9067686E-01 (RES. CHARGE 4.01E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 26467.99 TCPU 26499.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 26468.00 TCPU 26499.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 26643.11 TCPU 26674.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 26644.39 TCPU 26676.24 NUMERICALLY INTEGRATED DENSITY 363.9997100619 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 26647.94 TCPU 26679.79 CYC 120 ETOT(AU) -4.206910282929E+03 DETOT -1.95E-01 tst 1.23E-04 PX 5.46E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 26656.20 TCPU 26688.06 DIIS TEST: 0.14891E+03 AT SCF CYCLE 120 - DIIS ACTIVE - HISTORY: 120 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 26685.13 TCPU 26717.03 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9074884E-01 (RES. CHARGE 0.00E+00;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 26685.99 TCPU 26717.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 26686.00 TCPU 26717.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 26853.11 TCPU 26885.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 26854.19 TCPU 26886.31 NUMERICALLY INTEGRATED DENSITY 363.9997100862 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 26857.67 TCPU 26889.80 CYC 121 ETOT(AU) -4.207205661645E+03 DETOT -2.95E-01 tst 2.58E-05 PX 2.80E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 26867.27 TCPU 26899.41 DIIS TEST: 0.14673E+03 AT SCF CYCLE 121 - DIIS ACTIVE - HISTORY: 121 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 26891.34 TCPU 26923.50 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9051741E-01 (RES. CHARGE 2.84E-14;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 26892.22 TCPU 26924.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 26892.23 TCPU 26924.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 27070.55 TCPU 27102.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 27071.61 TCPU 27104.01 NUMERICALLY INTEGRATED DENSITY 363.9997100559 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 27075.26 TCPU 27107.67 CYC 122 ETOT(AU) -4.207362083893E+03 DETOT -1.56E-01 tst 2.12E-05 PX 1.03E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 27083.44 TCPU 27115.85 DIIS TEST: 0.14820E+03 AT SCF CYCLE 122 - DIIS ACTIVE - HISTORY: 122 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 27113.11 TCPU 27145.57 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9052713E-01 (RES. CHARGE 4.95E-12;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 27113.91 TCPU 27146.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 27113.93 TCPU 27146.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 27289.46 TCPU 27322.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 27290.53 TCPU 27323.22 NUMERICALLY INTEGRATED DENSITY 363.9997100539 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 27294.23 TCPU 27326.92 CYC 123 ETOT(AU) -4.207473395803E+03 DETOT -1.11E-01 tst 2.02E-07 PX 1.53E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 27306.35 TCPU 27339.06 DIIS TEST: 0.14795E+03 AT SCF CYCLE 123 - DIIS ACTIVE - HISTORY: 123 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 27331.88 TCPU 27364.62 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9058126E-01 (RES. CHARGE 1.79E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 27332.71 TCPU 27365.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 27332.73 TCPU 27365.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 27517.20 TCPU 27550.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 27518.26 TCPU 27551.24 NUMERICALLY INTEGRATED DENSITY 363.9997100365 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 27521.83 TCPU 27554.81 CYC 124 ETOT(AU) -4.207732780267E+03 DETOT -2.59E-01 tst 2.83E-06 PX 7.64E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 27531.70 TCPU 27564.70 DIIS TEST: 0.14707E+03 AT SCF CYCLE 124 - DIIS ACTIVE - HISTORY: 124 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 27556.92 TCPU 27589.95 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9052111E-01 (RES. CHARGE 1.75E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 27557.73 TCPU 27590.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 27557.74 TCPU 27590.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 27731.96 TCPU 27765.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 27733.04 TCPU 27766.29 NUMERICALLY INTEGRATED DENSITY 363.9997100112 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 27736.45 TCPU 27769.71 CYC 125 ETOT(AU) -4.207653451725E+03 DETOT 7.93E-02 tst 8.28E-06 PX 4.56E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 27746.72 TCPU 27780.00 DIIS TEST: 0.14790E+03 AT SCF CYCLE 125 - DIIS ACTIVE - HISTORY: 125 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 27770.79 TCPU 27804.10 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9032518E-01 (RES. CHARGE 1.14E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 27771.91 TCPU 27805.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 27771.93 TCPU 27805.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 27947.19 TCPU 27980.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 27948.26 TCPU 27981.80 NUMERICALLY INTEGRATED DENSITY 363.9997100174 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 27951.84 TCPU 27985.38 CYC 126 ETOT(AU) -4.207654509228E+03 DETOT -1.06E-03 tst 1.82E-05 PX 1.28E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 27961.43 TCPU 27994.99 DIIS TEST: 0.14884E+03 AT SCF CYCLE 126 - DIIS ACTIVE - HISTORY: 126 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 27990.47 TCPU 28024.07 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9026305E-01 (RES. CHARGE 1.50E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 27991.27 TCPU 28024.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 27991.29 TCPU 28024.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 28164.54 TCPU 28198.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 28165.60 TCPU 28199.42 NUMERICALLY INTEGRATED DENSITY 363.9997100301 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 28169.15 TCPU 28202.98 CYC 127 ETOT(AU) -4.207645601246E+03 DETOT 8.91E-03 tst 7.21E-06 PX 1.61E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 28182.47 TCPU 28216.31 DIIS TEST: 0.14896E+03 AT SCF CYCLE 127 - DIIS ACTIVE - HISTORY: 127 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 28210.07 TCPU 28243.95 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9119738E-01 (RES. CHARGE 3.85E-11;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 28210.97 TCPU 28244.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 28210.98 TCPU 28244.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 28387.52 TCPU 28421.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 28388.58 TCPU 28422.69 NUMERICALLY INTEGRATED DENSITY 363.9997098704 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 28392.26 TCPU 28426.38 CYC 128 ETOT(AU) -4.208634856540E+03 DETOT -9.89E-01 tst 1.76E-04 PX 7.17E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 28403.63 TCPU 28437.76 DIIS TEST: 0.14285E+03 AT SCF CYCLE 128 - DIIS ACTIVE - HISTORY: 128 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 28430.96 TCPU 28465.12 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9012259E-01 (RES. CHARGE 2.76E-12;IT. 16) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 28431.83 TCPU 28466.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 28431.85 TCPU 28466.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 28604.79 TCPU 28639.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 28605.85 TCPU 28640.25 NUMERICALLY INTEGRATED DENSITY 363.9997101555 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 28609.35 TCPU 28643.75 CYC 129 ETOT(AU) -4.209113696077E+03 DETOT -4.79E-01 tst 1.98E-04 PX 1.08E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 28623.48 TCPU 28657.90 DIIS TEST: 0.14425E+03 AT SCF CYCLE 129 - DIIS ACTIVE - HISTORY: 129 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 28648.88 TCPU 28683.33 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9004255E-01 (RES. CHARGE 7.11E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 28649.83 TCPU 28684.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 28649.85 TCPU 28684.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 28821.81 TCPU 28856.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 28822.86 TCPU 28857.53 NUMERICALLY INTEGRATED DENSITY 363.9997101506 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 28826.36 TCPU 28861.04 CYC 130 ETOT(AU) -4.209105593708E+03 DETOT 8.10E-03 tst 4.84E-05 PX 7.34E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 28838.88 TCPU 28873.41 DIIS TEST: 0.14452E+03 AT SCF CYCLE 130 - DIIS ACTIVE - HISTORY: 130 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 28867.16 TCPU 28901.74 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9052935E-01 (RES. CHARGE 7.11E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 28867.97 TCPU 28902.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 28867.99 TCPU 28902.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 29041.58 TCPU 29076.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 29042.65 TCPU 29077.45 NUMERICALLY INTEGRATED DENSITY 363.9997100865 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 29046.33 TCPU 29081.14 CYC 131 ETOT(AU) -4.209725612717E+03 DETOT -6.20E-01 tst 2.93E-04 PX 5.53E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 29059.70 TCPU 29094.52 DIIS TEST: 0.14392E+03 AT SCF CYCLE 131 - DIIS ACTIVE - HISTORY: 131 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 29088.19 TCPU 29123.05 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9055184E-01 (RES. CHARGE 1.13E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 29089.00 TCPU 29123.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 29089.02 TCPU 29123.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 29272.20 TCPU 29307.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 29273.26 TCPU 29308.36 NUMERICALLY INTEGRATED DENSITY 363.9997100888 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 29276.86 TCPU 29311.96 CYC 132 ETOT(AU) -4.209796473796E+03 DETOT -7.09E-02 tst 7.76E-07 PX 1.11E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 29286.43 TCPU 29321.54 DIIS TEST: 0.14364E+03 AT SCF CYCLE 132 - DIIS ACTIVE - HISTORY: 132 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 29310.25 TCPU 29345.40 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9055994E-01 (RES. CHARGE 4.60E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 29311.08 TCPU 29346.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 29311.09 TCPU 29346.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 29484.94 TCPU 29520.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 29486.00 TCPU 29521.37 NUMERICALLY INTEGRATED DENSITY 363.9997100932 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 29489.50 TCPU 29524.87 CYC 133 ETOT(AU) -4.209723734360E+03 DETOT 7.27E-02 tst 5.55E-07 PX 1.11E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 29500.96 TCPU 29536.35 DIIS TEST: 0.14391E+03 AT SCF CYCLE 133 - DIIS ACTIVE - HISTORY: 133 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 29527.12 TCPU 29562.54 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9066028E-01 (RES. CHARGE 1.99E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 29528.51 TCPU 29563.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 29528.74 TCPU 29564.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 29731.76 TCPU 29767.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 29733.12 TCPU 29768.81 NUMERICALLY INTEGRATED DENSITY 363.9997101148 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 29736.95 TCPU 29772.60 CYC 134 ETOT(AU) -4.209792195024E+03 DETOT -6.85E-02 tst 2.09E-05 PX 2.72E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 29747.66 TCPU 29783.33 DIIS TEST: 0.14397E+03 AT SCF CYCLE 134 - DIIS ACTIVE - HISTORY: 134 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 29772.44 TCPU 29808.13 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9051113E-01 (RES. CHARGE 4.01E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 29773.29 TCPU 29808.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 29773.30 TCPU 29809.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 29964.14 TCPU 30000.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 29965.20 TCPU 30001.14 NUMERICALLY INTEGRATED DENSITY 363.9997101787 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 29968.68 TCPU 30004.64 CYC 135 ETOT(AU) -4.209865801012E+03 DETOT -7.36E-02 tst 3.95E-05 PX 2.07E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 29980.15 TCPU 30016.12 DIIS TEST: 0.14520E+03 AT SCF CYCLE 135 - DIIS ACTIVE - HISTORY: 135 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 30004.95 TCPU 30040.95 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9064098E-01 (RES. CHARGE 9.23E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 30006.32 TCPU 30042.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 30006.52 TCPU 30042.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 30237.13 TCPU 30273.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 30238.19 TCPU 30274.49 NUMERICALLY INTEGRATED DENSITY 363.9997099703 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 30246.34 TCPU 30282.65 CYC 136 ETOT(AU) -4.210084436111E+03 DETOT -2.19E-01 tst 2.59E-05 PX 3.90E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 30256.98 TCPU 30293.30 DIIS TEST: 0.14421E+03 AT SCF CYCLE 136 - DIIS ACTIVE - HISTORY: 136 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 30280.84 TCPU 30317.20 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9050691E-01 (RES. CHARGE 7.75E-07;IT. 32) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 30282.27 TCPU 30318.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 30282.46 TCPU 30318.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 30558.20 TCPU 30594.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 30559.26 TCPU 30595.98 NUMERICALLY INTEGRATED DENSITY 363.9997098946 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 30562.76 TCPU 30599.48 CYC 137 ETOT(AU) -4.211268938332E+03 DETOT -1.18E+00 tst 1.62E-04 PX 1.02E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 30573.55 TCPU 30610.28 DIIS TEST: 0.14187E+03 AT SCF CYCLE 137 - DIIS ACTIVE - HISTORY: 137 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 30598.06 TCPU 30634.83 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9044202E-01 (RES. CHARGE 8.76E-08;IT. 28) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 30598.96 TCPU 30635.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 30598.98 TCPU 30635.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 30772.69 TCPU 30809.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 30773.76 TCPU 30810.75 NUMERICALLY INTEGRATED DENSITY 363.9997099254 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 30777.35 TCPU 30814.35 CYC 138 ETOT(AU) -4.212317712850E+03 DETOT -1.05E+00 tst 1.11E-04 PX 1.98E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 30788.18 TCPU 30825.19 DIIS TEST: 0.13979E+03 AT SCF CYCLE 138 - DIIS ACTIVE - HISTORY: 138 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 30810.10 TCPU 30847.14 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9056092E-01 (RES. CHARGE 1.68E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 30810.86 TCPU 30847.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 30810.88 TCPU 30847.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 30983.00 TCPU 31020.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 30984.06 TCPU 31021.33 NUMERICALLY INTEGRATED DENSITY 363.9997096466 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 30987.64 TCPU 31024.91 CYC 139 ETOT(AU) -4.212553944961E+03 DETOT -2.36E-01 tst 2.78E-04 PX 1.10E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 30999.84 TCPU 31037.13 DIIS TEST: 0.14145E+03 AT SCF CYCLE 139 - DIIS ACTIVE - HISTORY: 139 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 31025.32 TCPU 31062.64 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9044167E-01 (RES. CHARGE 3.40E-06;IT. 35) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 31026.08 TCPU 31063.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 31026.10 TCPU 31063.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 31196.91 TCPU 31234.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 31198.69 TCPU 31236.23 NUMERICALLY INTEGRATED DENSITY 363.9997097641 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 31225.19 TCPU 31262.77 CYC 140 ETOT(AU) -4.212568735325E+03 DETOT -1.48E-02 tst 2.70E-05 PX 2.06E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 31236.16 TCPU 31273.75 DIIS TEST: 0.14242E+03 AT SCF CYCLE 140 - DIIS ACTIVE - HISTORY: 140 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 31262.82 TCPU 31300.45 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9043788E-01 (RES. CHARGE 1.76E-07;IT. 47) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 31263.97 TCPU 31301.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 31264.06 TCPU 31301.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 31502.87 TCPU 31540.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 31503.93 TCPU 31541.87 NUMERICALLY INTEGRATED DENSITY 363.9997097656 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 31507.94 TCPU 31545.88 CYC 141 ETOT(AU) -4.212591369795E+03 DETOT -2.26E-02 tst 6.97E-08 PX 4.25E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 31519.84 TCPU 31557.80 DIIS TEST: 0.14243E+03 AT SCF CYCLE 141 - DIIS ACTIVE - HISTORY: 141 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 31541.36 TCPU 31579.35 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9043369E-01 (RES. CHARGE 1.89E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 31542.21 TCPU 31580.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 31542.22 TCPU 31580.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 31725.27 TCPU 31763.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 31726.32 TCPU 31764.55 NUMERICALLY INTEGRATED DENSITY 363.9997097753 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 31729.98 TCPU 31768.21 CYC 142 ETOT(AU) -4.212519518008E+03 DETOT 7.19E-02 tst 4.14E-06 PX 5.74E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 31740.40 TCPU 31778.65 DIIS TEST: 0.14457E+03 AT SCF CYCLE 142 - DIIS ACTIVE - HISTORY: 142 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 31761.54 TCPU 31799.82 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9009215E-01 (RES. CHARGE 2.28E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 31762.36 TCPU 31800.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 31762.37 TCPU 31800.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 31934.41 TCPU 31972.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 31935.59 TCPU 31974.10 NUMERICALLY INTEGRATED DENSITY 363.9997096976 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 31939.95 TCPU 31978.46 CYC 143 ETOT(AU) -4.212992533900E+03 DETOT -4.73E-01 tst 9.32E-05 PX 1.84E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 31950.54 TCPU 31989.06 DIIS TEST: 0.14606E+03 AT SCF CYCLE 143 - DIIS ACTIVE - HISTORY: 143 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 31976.46 TCPU 32015.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9008182E-01 (RES. CHARGE 1.18E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 31977.65 TCPU 32016.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 31977.80 TCPU 32016.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 32152.22 TCPU 32191.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 32153.26 TCPU 32192.05 NUMERICALLY INTEGRATED DENSITY 363.9997096916 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 32164.74 TCPU 32203.54 CYC 144 ETOT(AU) -4.213380198463E+03 DETOT -3.88E-01 tst 3.65E-06 PX 7.62E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 32176.42 TCPU 32215.23 DIIS TEST: 0.14594E+03 AT SCF CYCLE 144 - DIIS ACTIVE - HISTORY: 144 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 32195.01 TCPU 32233.85 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9016015E-01 (RES. CHARGE 5.23E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 32195.78 TCPU 32234.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 32195.79 TCPU 32234.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 32364.90 TCPU 32403.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 32365.96 TCPU 32405.02 NUMERICALLY INTEGRATED DENSITY 363.9997096444 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 32369.44 TCPU 32408.50 CYC 145 ETOT(AU) -4.213694082408E+03 DETOT -3.14E-01 tst 4.76E-05 PX 5.96E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 32380.22 TCPU 32419.30 DIIS TEST: 0.14602E+03 AT SCF CYCLE 145 - DIIS ACTIVE - HISTORY: 145 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 32401.51 TCPU 32440.62 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9004127E-01 (RES. CHARGE 8.53E-14;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 32402.29 TCPU 32441.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 32402.31 TCPU 32441.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 32567.17 TCPU 32606.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 32568.23 TCPU 32607.55 NUMERICALLY INTEGRATED DENSITY 363.9997096125 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 32571.62 TCPU 32610.94 CYC 146 ETOT(AU) -4.214731451664E+03 DETOT -1.04E+00 tst 1.20E-04 PX 1.81E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 32581.12 TCPU 32620.46 DIIS TEST: 0.14598E+03 AT SCF CYCLE 146 - DIIS ACTIVE - HISTORY: 146 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 32604.82 TCPU 32644.19 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8998869E-01 (RES. CHARGE 4.83E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 32605.58 TCPU 32644.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 32605.60 TCPU 32644.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 32768.90 TCPU 32808.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 32769.94 TCPU 32809.52 NUMERICALLY INTEGRATED DENSITY 363.9997095324 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 32773.36 TCPU 32812.95 CYC 147 ETOT(AU) -4.215031971669E+03 DETOT -3.01E-01 tst 1.85E-05 PX 1.67E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 32783.71 TCPU 32823.31 DIIS TEST: 0.14523E+03 AT SCF CYCLE 147 - DIIS ACTIVE - HISTORY: 147 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 32804.41 TCPU 32844.04 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8995460E-01 (RES. CHARGE 1.71E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 32805.25 TCPU 32844.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 32805.26 TCPU 32844.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 32969.37 TCPU 33009.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 32970.42 TCPU 33010.26 NUMERICALLY INTEGRATED DENSITY 363.9997092845 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 32973.94 TCPU 33013.79 CYC 148 ETOT(AU) -4.215838038713E+03 DETOT -8.06E-01 tst 5.89E-04 PX 1.82E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 32983.89 TCPU 33023.75 DIIS TEST: 0.14657E+03 AT SCF CYCLE 148 - DIIS ACTIVE - HISTORY: 148 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 33007.73 TCPU 33047.62 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.9022861E-01 (RES. CHARGE 2.40E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 33008.47 TCPU 33048.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 33008.48 TCPU 33048.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 33165.82 TCPU 33205.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 33166.86 TCPU 33206.96 NUMERICALLY INTEGRATED DENSITY 363.9997091358 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 33169.97 TCPU 33210.07 CYC 149 ETOT(AU) -4.216770647965E+03 DETOT -9.33E-01 tst 3.12E-04 PX 6.71E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 33181.68 TCPU 33221.79 DIIS TEST: 0.14510E+03 AT SCF CYCLE 149 - DIIS ACTIVE - HISTORY: 149 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 33204.27 TCPU 33244.42 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8977088E-01 (RES. CHARGE 5.68E-14;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 33205.04 TCPU 33245.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 33205.05 TCPU 33245.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 33360.85 TCPU 33401.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 33361.90 TCPU 33402.25 NUMERICALLY INTEGRATED DENSITY 363.9997090842 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 33365.11 TCPU 33405.46 CYC 150 ETOT(AU) -4.216599029660E+03 DETOT 1.72E-01 tst 3.89E-04 PX 6.32E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 33375.64 TCPU 33416.01 DIIS TEST: 0.14773E+03 AT SCF CYCLE 150 - DIIS ACTIVE - HISTORY: 150 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 33397.36 TCPU 33437.76 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8980908E-01 (RES. CHARGE 3.37E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 33398.11 TCPU 33438.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 33398.12 TCPU 33438.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 33554.28 TCPU 33594.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 33555.33 TCPU 33595.93 NUMERICALLY INTEGRATED DENSITY 363.9997090349 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 33558.55 TCPU 33599.15 CYC 151 ETOT(AU) -4.216431697749E+03 DETOT 1.67E-01 tst 7.02E-05 PX 1.21E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 33569.54 TCPU 33610.16 DIIS TEST: 0.14901E+03 AT SCF CYCLE 151 - DIIS ACTIVE - HISTORY: 151 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 33590.75 TCPU 33631.40 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8993536E-01 (RES. CHARGE 2.36E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 33591.53 TCPU 33632.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 33591.55 TCPU 33632.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 34066.44 TCPU 34107.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 34067.62 TCPU 34108.89 NUMERICALLY INTEGRATED DENSITY 363.9997091439 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 34071.82 TCPU 34113.10 CYC 152 ETOT(AU) -4.216493301239E+03 DETOT -6.16E-02 tst 2.40E-05 PX 1.40E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 34082.29 TCPU 34123.57 DIIS TEST: 0.14927E+03 AT SCF CYCLE 152 - DIIS ACTIVE - HISTORY: 152 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 34105.82 TCPU 34147.14 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8994539E-01 (RES. CHARGE 2.32E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 34106.56 TCPU 34147.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 34106.57 TCPU 34147.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 34324.08 TCPU 34365.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 34325.13 TCPU 34366.73 NUMERICALLY INTEGRATED DENSITY 363.9997091578 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 34328.33 TCPU 34369.94 CYC 153 ETOT(AU) -4.216567805343E+03 DETOT -7.45E-02 tst 1.16E-05 PX 9.71E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 34339.63 TCPU 34381.25 DIIS TEST: 0.14979E+03 AT SCF CYCLE 153 - DIIS ACTIVE - HISTORY: 153 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 34361.55 TCPU 34403.19 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8978245E-01 (RES. CHARGE 1.49E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 34362.42 TCPU 34404.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 34362.43 TCPU 34404.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 34520.42 TCPU 34562.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 34521.46 TCPU 34563.32 NUMERICALLY INTEGRATED DENSITY 363.9997091724 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 34524.70 TCPU 34566.56 CYC 154 ETOT(AU) -4.216709217765E+03 DETOT -1.41E-01 tst 1.96E-05 PX 2.17E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 34535.46 TCPU 34577.34 DIIS TEST: 0.15014E+03 AT SCF CYCLE 154 - DIIS ACTIVE - HISTORY: 154 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 34559.95 TCPU 34601.86 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8969690E-01 (RES. CHARGE 1.02E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 34560.72 TCPU 34602.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 34560.73 TCPU 34602.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 34724.51 TCPU 34766.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 34725.57 TCPU 34767.70 NUMERICALLY INTEGRATED DENSITY 363.9997091682 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 34728.74 TCPU 34770.87 CYC 155 ETOT(AU) -4.216703946525E+03 DETOT 5.27E-03 tst 8.02E-06 PX 6.26E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 34739.81 TCPU 34781.95 DIIS TEST: 0.15031E+03 AT SCF CYCLE 155 - DIIS ACTIVE - HISTORY: 155 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 34765.08 TCPU 34807.25 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8970387E-01 (RES. CHARGE 4.26E-13;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 34765.88 TCPU 34808.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 34765.89 TCPU 34808.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 34941.55 TCPU 34983.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 34942.60 TCPU 34985.00 NUMERICALLY INTEGRATED DENSITY 363.9997091680 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 34946.38 TCPU 34988.78 CYC 156 ETOT(AU) -4.216656415610E+03 DETOT 4.75E-02 tst 8.99E-07 PX 1.16E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 34958.59 TCPU 35001.01 DIIS TEST: 0.15046E+03 AT SCF CYCLE 156 - DIIS ACTIVE - HISTORY: 156 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 34982.23 TCPU 35024.69 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8969954E-01 (RES. CHARGE 2.16E-12;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 34983.06 TCPU 35025.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 34983.07 TCPU 35025.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 35181.91 TCPU 35224.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 35182.95 TCPU 35225.66 NUMERICALLY INTEGRATED DENSITY 363.9997091625 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 35186.10 TCPU 35228.82 CYC 157 ETOT(AU) -4.216724961719E+03 DETOT -6.85E-02 tst 1.47E-06 PX 2.20E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 35197.09 TCPU 35239.82 DIIS TEST: 0.15037E+03 AT SCF CYCLE 157 - DIIS ACTIVE - HISTORY: 157 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 35220.18 TCPU 35262.94 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8965601E-01 (RES. CHARGE 8.26E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 35220.97 TCPU 35263.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 35220.98 TCPU 35263.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 35382.69 TCPU 35425.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 35383.73 TCPU 35426.70 NUMERICALLY INTEGRATED DENSITY 363.9997091768 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 35386.90 TCPU 35429.88 CYC 158 ETOT(AU) -4.216780621246E+03 DETOT -5.57E-02 tst 3.79E-06 PX 2.69E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 35397.94 TCPU 35440.93 DIIS TEST: 0.14984E+03 AT SCF CYCLE 158 - DIIS ACTIVE - HISTORY: 158 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 35421.60 TCPU 35464.62 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8962040E-01 (RES. CHARGE 1.12E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 35422.38 TCPU 35465.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 35422.39 TCPU 35465.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 35597.03 TCPU 35640.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 35598.20 TCPU 35641.45 NUMERICALLY INTEGRATED DENSITY 363.9997092993 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 35601.37 TCPU 35644.63 CYC 159 ETOT(AU) -4.217514015585E+03 DETOT -7.33E-01 tst 6.28E-05 PX 1.97E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 35612.72 TCPU 35655.98 DIIS TEST: 0.14822E+03 AT SCF CYCLE 159 - DIIS ACTIVE - HISTORY: 159 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 35637.12 TCPU 35680.41 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8947161E-01 (RES. CHARGE 5.54E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 35637.86 TCPU 35681.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 35637.87 TCPU 35681.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 35796.90 TCPU 35840.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 35797.92 TCPU 35841.43 NUMERICALLY INTEGRATED DENSITY 363.9997092120 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 35801.10 TCPU 35844.61 CYC 160 ETOT(AU) -4.217920695788E+03 DETOT -4.07E-01 tst 5.82E-05 PX 1.12E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 35811.15 TCPU 35854.68 DIIS TEST: 0.14788E+03 AT SCF CYCLE 160 - DIIS ACTIVE - HISTORY: 160 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 35832.16 TCPU 35875.71 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8909159E-01 (RES. CHARGE 3.51E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 35832.93 TCPU 35876.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 35832.95 TCPU 35876.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 35982.85 TCPU 36026.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 35983.87 TCPU 36027.62 NUMERICALLY INTEGRATED DENSITY 363.9997088547 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 35986.98 TCPU 36030.73 CYC 161 ETOT(AU) -4.218602371149E+03 DETOT -6.82E-01 tst 2.32E-04 PX 1.71E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 35997.53 TCPU 36041.29 DIIS TEST: 0.15166E+03 AT SCF CYCLE 161 - DIIS ACTIVE - HISTORY: 161 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 36021.71 TCPU 36065.50 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8912212E-01 (RES. CHARGE 2.60E-07;IT. 29) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 36022.46 TCPU 36066.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 36022.48 TCPU 36066.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 36172.41 TCPU 36216.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 36173.44 TCPU 36217.43 NUMERICALLY INTEGRATED DENSITY 363.9997088185 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 36176.60 TCPU 36220.60 CYC 162 ETOT(AU) -4.219567973570E+03 DETOT -9.66E-01 tst 2.14E-05 PX 8.41E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 36187.59 TCPU 36231.61 DIIS TEST: 0.15029E+03 AT SCF CYCLE 162 - DIIS ACTIVE - HISTORY: 162 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 36210.97 TCPU 36255.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8889882E-01 (RES. CHARGE 6.82E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 36211.71 TCPU 36255.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 36211.72 TCPU 36255.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 36361.20 TCPU 36405.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 36362.23 TCPU 36406.47 NUMERICALLY INTEGRATED DENSITY 363.9997086083 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 36365.34 TCPU 36409.58 CYC 163 ETOT(AU) -4.220597525731E+03 DETOT -1.03E+00 tst 2.45E-05 PX 8.19E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 36376.85 TCPU 36421.11 DIIS TEST: 0.14881E+03 AT SCF CYCLE 163 - DIIS ACTIVE - HISTORY: 163 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 36400.93 TCPU 36445.22 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8899985E-01 (RES. CHARGE 5.40E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 36401.70 TCPU 36445.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 36401.72 TCPU 36446.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 36569.96 TCPU 36614.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 36571.04 TCPU 36615.55 NUMERICALLY INTEGRATED DENSITY 363.9997085663 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 36596.36 TCPU 36640.90 CYC 164 ETOT(AU) -4.221011428303E+03 DETOT -4.14E-01 tst 2.18E-05 PX 6.48E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 36608.15 TCPU 36652.70 DIIS TEST: 0.14798E+03 AT SCF CYCLE 164 - DIIS ACTIVE - HISTORY: 164 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 36631.06 TCPU 36675.64 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8900061E-01 (RES. CHARGE 9.38E-13;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 36631.79 TCPU 36676.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 36631.80 TCPU 36676.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 36804.60 TCPU 36849.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 36805.63 TCPU 36850.44 NUMERICALLY INTEGRATED DENSITY 363.9997083904 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 36808.79 TCPU 36853.60 CYC 165 ETOT(AU) -4.222245538507E+03 DETOT -1.23E+00 tst 8.59E-05 PX 5.31E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 36821.05 TCPU 36865.88 DIIS TEST: 0.14275E+03 AT SCF CYCLE 165 - DIIS ACTIVE - HISTORY: 165 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 36844.25 TCPU 36889.10 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8890430E-01 (RES. CHARGE 0.00E+00;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 36845.00 TCPU 36889.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 36845.01 TCPU 36889.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 37010.96 TCPU 37056.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 37011.98 TCPU 37057.06 NUMERICALLY INTEGRATED DENSITY 363.9997083588 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 37015.06 TCPU 37060.14 CYC 166 ETOT(AU) -4.223237079764E+03 DETOT -9.92E-01 tst 1.20E-04 PX 3.85E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 37026.96 TCPU 37072.06 DIIS TEST: 0.14197E+03 AT SCF CYCLE 166 - DIIS ACTIVE - HISTORY: 166 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 37050.77 TCPU 37095.89 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8861264E-01 (RES. CHARGE 1.62E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 37051.52 TCPU 37096.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 37051.53 TCPU 37096.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 37214.34 TCPU 37259.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 37215.38 TCPU 37260.71 NUMERICALLY INTEGRATED DENSITY 363.9997082707 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 37218.49 TCPU 37263.84 CYC 167 ETOT(AU) -4.223183442295E+03 DETOT 5.36E-02 tst 4.55E-05 PX 5.34E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 37230.26 TCPU 37275.62 DIIS TEST: 0.14333E+03 AT SCF CYCLE 167 - DIIS ACTIVE - HISTORY: 167 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 37254.51 TCPU 37299.90 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8828972E-01 (RES. CHARGE 2.10E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 37255.30 TCPU 37300.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 37255.31 TCPU 37300.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 37422.83 TCPU 37468.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 37423.87 TCPU 37469.47 NUMERICALLY INTEGRATED DENSITY 363.9997083335 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 37426.88 TCPU 37472.49 CYC 168 ETOT(AU) -4.223261046362E+03 DETOT -7.76E-02 tst 5.71E-05 PX 6.15E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 37438.24 TCPU 37483.87 DIIS TEST: 0.14367E+03 AT SCF CYCLE 168 - DIIS ACTIVE - HISTORY: 168 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 37461.41 TCPU 37507.06 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8830550E-01 (RES. CHARGE 0.00E+00;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 37462.32 TCPU 37507.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 37462.33 TCPU 37507.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 37616.25 TCPU 37662.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 37617.28 TCPU 37663.14 NUMERICALLY INTEGRATED DENSITY 363.9997082998 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 37620.34 TCPU 37666.21 CYC 169 ETOT(AU) -4.223358305039E+03 DETOT -9.73E-02 tst 5.56E-06 PX 2.07E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 37634.25 TCPU 37680.13 DIIS TEST: 0.14350E+03 AT SCF CYCLE 169 - DIIS ACTIVE - HISTORY: 169 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 37656.33 TCPU 37702.23 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8836051E-01 (RES. CHARGE 4.74E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 37657.13 TCPU 37703.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 37657.14 TCPU 37703.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 37809.48 TCPU 37855.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 37810.51 TCPU 37856.61 NUMERICALLY INTEGRATED DENSITY 363.9997082790 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 37813.60 TCPU 37859.71 CYC 170 ETOT(AU) -4.223564276268E+03 DETOT -2.06E-01 tst 1.07E-05 PX 3.37E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 37827.66 TCPU 37873.79 DIIS TEST: 0.14255E+03 AT SCF CYCLE 170 - DIIS ACTIVE - HISTORY: 170 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 37851.87 TCPU 37898.03 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8829426E-01 (RES. CHARGE 3.13E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 37853.15 TCPU 37899.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 37853.25 TCPU 37899.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 38043.55 TCPU 38089.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 38044.58 TCPU 38090.99 NUMERICALLY INTEGRATED DENSITY 363.9997082770 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 38047.53 TCPU 38093.94 CYC 171 ETOT(AU) -4.223529630790E+03 DETOT 3.46E-02 tst 3.29E-06 PX 3.16E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 38059.53 TCPU 38105.95 DIIS TEST: 0.14273E+03 AT SCF CYCLE 171 - DIIS ACTIVE - HISTORY: 171 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 38081.54 TCPU 38128.00 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8836392E-01 (RES. CHARGE 1.71E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 38082.32 TCPU 38128.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 38082.33 TCPU 38128.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 38234.41 TCPU 38281.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 38235.44 TCPU 38282.09 NUMERICALLY INTEGRATED DENSITY 363.9997082577 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 38238.40 TCPU 38285.06 CYC 172 ETOT(AU) -4.223543037190E+03 DETOT -1.34E-02 tst 2.94E-06 PX 3.86E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 38250.40 TCPU 38297.08 DIIS TEST: 0.14300E+03 AT SCF CYCLE 172 - DIIS ACTIVE - HISTORY: 172 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 38273.62 TCPU 38320.33 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8838402E-01 (RES. CHARGE 1.42E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 38274.37 TCPU 38321.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 38274.38 TCPU 38321.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 38429.45 TCPU 38476.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 38430.48 TCPU 38477.39 NUMERICALLY INTEGRATED DENSITY 363.9997083273 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 38433.58 TCPU 38480.49 CYC 173 ETOT(AU) -4.223417687326E+03 DETOT 1.25E-01 tst 1.18E-05 PX 3.99E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 38446.57 TCPU 38493.50 DIIS TEST: 0.14502E+03 AT SCF CYCLE 173 - DIIS ACTIVE - HISTORY: 173 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 38472.20 TCPU 38519.16 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8837598E-01 (RES. CHARGE 0.00E+00;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 38473.04 TCPU 38520.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 38473.05 TCPU 38520.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 38624.09 TCPU 38671.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 38625.11 TCPU 38672.27 NUMERICALLY INTEGRATED DENSITY 363.9997083250 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 38628.26 TCPU 38675.43 CYC 174 ETOT(AU) -4.223461539023E+03 DETOT -4.39E-02 tst 1.67E-07 PX 4.38E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 38640.37 TCPU 38687.55 DIIS TEST: 0.14504E+03 AT SCF CYCLE 174 - DIIS ACTIVE - HISTORY: 174 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 38661.84 TCPU 38709.05 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8837241E-01 (RES. CHARGE 1.31E-12;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 38662.64 TCPU 38709.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 38662.65 TCPU 38709.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 38826.61 TCPU 38874.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 38827.64 TCPU 38875.06 NUMERICALLY INTEGRATED DENSITY 363.9997083166 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 38830.68 TCPU 38878.11 CYC 175 ETOT(AU) -4.223446546064E+03 DETOT 1.50E-02 tst 3.71E-08 PX 4.50E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 38843.49 TCPU 38890.94 DIIS TEST: 0.14515E+03 AT SCF CYCLE 175 - DIIS ACTIVE - HISTORY: 175 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 38865.04 TCPU 38912.51 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8842587E-01 (RES. CHARGE 2.37E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 38865.84 TCPU 38913.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 38865.85 TCPU 38913.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 39016.24 TCPU 39063.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 39017.27 TCPU 39064.94 NUMERICALLY INTEGRATED DENSITY 363.9997083531 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 39020.26 TCPU 39067.93 CYC 176 ETOT(AU) -4.223546851528E+03 DETOT -1.00E-01 tst 5.43E-06 PX 3.80E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 39031.71 TCPU 39079.40 DIIS TEST: 0.14493E+03 AT SCF CYCLE 176 - DIIS ACTIVE - HISTORY: 176 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 39052.19 TCPU 39099.90 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8837059E-01 (RES. CHARGE 1.51E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 39052.96 TCPU 39100.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 39052.97 TCPU 39100.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 39204.02 TCPU 39251.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 39205.06 TCPU 39252.97 NUMERICALLY INTEGRATED DENSITY 363.9997083790 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 39208.32 TCPU 39256.24 CYC 177 ETOT(AU) -4.223703120045E+03 DETOT -1.56E-01 tst 4.12E-06 PX 5.40E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 39220.49 TCPU 39268.42 DIIS TEST: 0.14459E+03 AT SCF CYCLE 177 - DIIS ACTIVE - HISTORY: 177 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 39242.44 TCPU 39290.40 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8829332E-01 (RES. CHARGE 1.68E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 39243.26 TCPU 39291.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 39243.27 TCPU 39291.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 39398.80 TCPU 39446.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 39399.82 TCPU 39447.99 NUMERICALLY INTEGRATED DENSITY 363.9997083361 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 39403.11 TCPU 39451.28 CYC 178 ETOT(AU) -4.223756177004E+03 DETOT -5.31E-02 tst 4.01E-06 PX 2.23E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 39415.32 TCPU 39463.50 DIIS TEST: 0.14437E+03 AT SCF CYCLE 178 - DIIS ACTIVE - HISTORY: 178 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 39440.79 TCPU 39489.00 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8830492E-01 (RES. CHARGE 1.23E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 39441.59 TCPU 39489.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 39441.60 TCPU 39489.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 39602.65 TCPU 39651.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 39603.70 TCPU 39652.13 NUMERICALLY INTEGRATED DENSITY 363.9997083627 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 39607.25 TCPU 39655.67 CYC 179 ETOT(AU) -4.223737592523E+03 DETOT 1.86E-02 tst 2.95E-07 PX 4.20E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 39619.53 TCPU 39667.97 DIIS TEST: 0.14443E+03 AT SCF CYCLE 179 - DIIS ACTIVE - HISTORY: 179 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 39642.07 TCPU 39690.55 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8826004E-01 (RES. CHARGE 2.18E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 39642.85 TCPU 39691.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 39642.86 TCPU 39691.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 39802.44 TCPU 39851.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 39803.47 TCPU 39852.16 NUMERICALLY INTEGRATED DENSITY 363.9997083116 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 39832.44 TCPU 39881.16 CYC 180 ETOT(AU) -4.223722258040E+03 DETOT 1.53E-02 tst 3.33E-06 PX 1.02E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 39844.94 TCPU 39893.68 DIIS TEST: 0.14450E+03 AT SCF CYCLE 180 - DIIS ACTIVE - HISTORY: 180 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 39868.40 TCPU 39917.17 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8826858E-01 (RES. CHARGE 8.53E-14;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 39869.89 TCPU 39918.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 39870.10 TCPU 39918.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 40053.60 TCPU 40102.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 40054.64 TCPU 40103.65 NUMERICALLY INTEGRATED DENSITY 363.9997082727 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 40057.90 TCPU 40106.91 CYC 181 ETOT(AU) -4.223754366342E+03 DETOT -3.21E-02 tst 1.64E-06 PX 7.71E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 40070.87 TCPU 40119.90 DIIS TEST: 0.14499E+03 AT SCF CYCLE 181 - DIIS ACTIVE - HISTORY: 181 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 40094.65 TCPU 40143.71 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8824278E-01 (RES. CHARGE 4.52E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 40095.42 TCPU 40144.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 40095.43 TCPU 40144.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 40256.23 TCPU 40305.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 40257.29 TCPU 40306.56 NUMERICALLY INTEGRATED DENSITY 363.9997082933 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 40260.47 TCPU 40309.74 CYC 182 ETOT(AU) -4.223725185634E+03 DETOT 2.92E-02 tst 1.56E-06 PX 1.33E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 40273.96 TCPU 40323.25 DIIS TEST: 0.14475E+03 AT SCF CYCLE 182 - DIIS ACTIVE - HISTORY: 182 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 40296.79 TCPU 40346.11 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8821883E-01 (RES. CHARGE 0.00E+00;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 40297.58 TCPU 40346.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 40297.59 TCPU 40346.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 40454.00 TCPU 40503.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 40455.03 TCPU 40504.55 NUMERICALLY INTEGRATED DENSITY 363.9997082397 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 40458.32 TCPU 40507.85 CYC 183 ETOT(AU) -4.224481094269E+03 DETOT -7.56E-01 tst 1.37E-05 PX 4.49E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 40470.51 TCPU 40520.05 DIIS TEST: 0.14277E+03 AT SCF CYCLE 183 - DIIS ACTIVE - HISTORY: 183 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 40492.89 TCPU 40542.47 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8835297E-01 (RES. CHARGE 3.79E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 40493.67 TCPU 40543.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 40493.68 TCPU 40543.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 40648.00 TCPU 40697.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 40649.06 TCPU 40698.84 NUMERICALLY INTEGRATED DENSITY 363.9997080717 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 40652.20 TCPU 40701.98 CYC 184 ETOT(AU) -4.225860181800E+03 DETOT -1.38E+00 tst 1.99E-05 PX 9.27E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 40666.73 TCPU 40716.53 DIIS TEST: 0.14488E+03 AT SCF CYCLE 184 - DIIS ACTIVE - HISTORY: 184 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 40691.10 TCPU 40740.93 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8843091E-01 (RES. CHARGE 2.79E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 40691.99 TCPU 40741.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 40692.00 TCPU 40741.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 40851.31 TCPU 40901.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 40852.34 TCPU 40902.38 NUMERICALLY INTEGRATED DENSITY 363.9997080846 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 40855.59 TCPU 40905.64 CYC 185 ETOT(AU) -4.226118902982E+03 DETOT -2.59E-01 tst 5.27E-06 PX 2.66E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 40868.56 TCPU 40918.62 DIIS TEST: 0.14510E+03 AT SCF CYCLE 185 - DIIS ACTIVE - HISTORY: 185 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 40892.38 TCPU 40942.47 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8840799E-01 (RES. CHARGE 4.84E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 40893.14 TCPU 40943.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 40893.16 TCPU 40943.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 41050.22 TCPU 41100.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 41051.26 TCPU 41101.56 NUMERICALLY INTEGRATED DENSITY 363.9997080655 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 41054.46 TCPU 41104.76 CYC 186 ETOT(AU) -4.226245662473E+03 DETOT -1.27E-01 tst 1.58E-06 PX 2.20E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 41067.54 TCPU 41117.86 DIIS TEST: 0.14510E+03 AT SCF CYCLE 186 - DIIS ACTIVE - HISTORY: 186 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 41090.34 TCPU 41140.69 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8855578E-01 (RES. CHARGE 2.84E-14;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 41091.21 TCPU 41141.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 41091.22 TCPU 41141.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 41497.51 TCPU 41548.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 41498.53 TCPU 41549.41 NUMERICALLY INTEGRATED DENSITY 363.9997077520 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 41501.66 TCPU 41552.55 CYC 187 ETOT(AU) -4.228336099281E+03 DETOT -2.09E+00 tst 6.75E-05 PX 1.07E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 41515.09 TCPU 41565.99 DIIS TEST: 0.14235E+03 AT SCF CYCLE 187 - DIIS ACTIVE - HISTORY: 187 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 41539.65 TCPU 41590.58 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8845764E-01 (RES. CHARGE 9.22E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 41540.46 TCPU 41591.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 41540.48 TCPU 41591.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 41783.19 TCPU 41834.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 41784.22 TCPU 41835.47 NUMERICALLY INTEGRATED DENSITY 363.9997077104 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 41787.58 TCPU 41838.83 CYC 188 ETOT(AU) -4.228682259198E+03 DETOT -3.46E-01 tst 3.07E-06 PX 4.63E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 41802.46 TCPU 41853.73 DIIS TEST: 0.14242E+03 AT SCF CYCLE 188 - DIIS ACTIVE - HISTORY: 188 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 41826.55 TCPU 41877.85 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8850532E-01 (RES. CHARGE 0.00E+00;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 41827.91 TCPU 41879.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 41828.09 TCPU 41879.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 42052.28 TCPU 42103.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 42053.30 TCPU 42104.90 NUMERICALLY INTEGRATED DENSITY 363.9997076705 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 42056.50 TCPU 42108.11 CYC 189 ETOT(AU) -4.228791623902E+03 DETOT -1.09E-01 tst 3.70E-06 PX 2.82E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 42069.82 TCPU 42121.44 DIIS TEST: 0.14270E+03 AT SCF CYCLE 189 - DIIS ACTIVE - HISTORY: 189 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 42091.68 TCPU 42143.33 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8838667E-01 (RES. CHARGE 1.08E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 42092.45 TCPU 42144.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 42092.46 TCPU 42144.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 42416.43 TCPU 42468.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 42417.47 TCPU 42469.54 NUMERICALLY INTEGRATED DENSITY 363.9997077408 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 42420.64 TCPU 42472.72 CYC 190 ETOT(AU) -4.228363433411E+03 DETOT 4.28E-01 tst 3.78E-05 PX 2.64E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 42433.03 TCPU 42485.12 DIIS TEST: 0.14497E+03 AT SCF CYCLE 190 - DIIS ACTIVE - HISTORY: 190 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 42456.21 TCPU 42508.33 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8836306E-01 (RES. CHARGE 1.02E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 42456.96 TCPU 42509.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 42456.98 TCPU 42509.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 42623.07 TCPU 42675.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 42624.10 TCPU 42676.44 NUMERICALLY INTEGRATED DENSITY 363.9997077187 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 42627.30 TCPU 42679.64 CYC 191 ETOT(AU) -4.228344516861E+03 DETOT 1.89E-02 tst 1.42E-06 PX 2.36E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 42641.42 TCPU 42693.78 DIIS TEST: 0.14441E+03 AT SCF CYCLE 191 - DIIS ACTIVE - HISTORY: 191 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 42667.86 TCPU 42720.25 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8836073E-01 (RES. CHARGE 4.94E-10;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 42668.68 TCPU 42721.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 42668.69 TCPU 42721.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 42839.09 TCPU 42891.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 42840.14 TCPU 42892.76 NUMERICALLY INTEGRATED DENSITY 363.9997077126 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 42843.25 TCPU 42895.87 CYC 192 ETOT(AU) -4.228373106635E+03 DETOT -2.86E-02 tst 4.40E-08 PX 2.38E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 42855.63 TCPU 42908.27 DIIS TEST: 0.14436E+03 AT SCF CYCLE 192 - DIIS ACTIVE - HISTORY: 192 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 42879.91 TCPU 42932.58 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8836208E-01 (RES. CHARGE 7.11E-13;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 42880.66 TCPU 42933.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 42880.67 TCPU 42933.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 43037.80 TCPU 43090.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 43038.96 TCPU 43091.83 NUMERICALLY INTEGRATED DENSITY 363.9997077110 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 43042.66 TCPU 43095.54 CYC 193 ETOT(AU) -4.228389023248E+03 DETOT -1.59E-02 tst 7.51E-09 PX 6.73E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 43056.25 TCPU 43109.15 DIIS TEST: 0.14434E+03 AT SCF CYCLE 193 - DIIS ACTIVE - HISTORY: 193 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 43078.41 TCPU 43131.34 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8835627E-01 (RES. CHARGE 1.71E-13;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 43080.00 TCPU 43132.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 43080.21 TCPU 43133.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 43272.20 TCPU 43325.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 43273.22 TCPU 43326.40 NUMERICALLY INTEGRATED DENSITY 363.9997077067 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 43280.74 TCPU 43333.93 CYC 194 ETOT(AU) -4.228370715362E+03 DETOT 1.83E-02 tst 9.38E-08 PX 4.86E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 43293.70 TCPU 43346.91 DIIS TEST: 0.14438E+03 AT SCF CYCLE 194 - DIIS ACTIVE - HISTORY: 194 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 43315.43 TCPU 43368.66 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8845827E-01 (RES. CHARGE 1.45E-12;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 43316.27 TCPU 43369.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 43316.29 TCPU 43369.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 43474.66 TCPU 43528.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 43475.69 TCPU 43529.13 NUMERICALLY INTEGRATED DENSITY 363.9997076174 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 43480.88 TCPU 43534.32 CYC 195 ETOT(AU) -4.229314662177E+03 DETOT -9.44E-01 tst 2.07E-05 PX 5.36E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 43496.10 TCPU 43549.57 DIIS TEST: 0.14384E+03 AT SCF CYCLE 195 - DIIS ACTIVE - HISTORY: 195 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 43516.64 TCPU 43570.13 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8852487E-01 (RES. CHARGE 1.14E-13;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 43517.40 TCPU 43570.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 43517.42 TCPU 43570.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 43672.24 TCPU 43725.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 43673.26 TCPU 43726.96 NUMERICALLY INTEGRATED DENSITY 363.9997075315 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 43676.41 TCPU 43730.11 CYC 196 ETOT(AU) -4.229965468579E+03 DETOT -6.51E-01 tst 8.70E-06 PX 5.48E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 43689.73 TCPU 43743.45 DIIS TEST: 0.14244E+03 AT SCF CYCLE 196 - DIIS ACTIVE - HISTORY: 196 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 43712.48 TCPU 43766.23 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8841513E-01 (RES. CHARGE 3.58E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 43713.70 TCPU 43767.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 43713.88 TCPU 43767.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 43963.57 TCPU 44017.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 43965.02 TCPU 44019.09 NUMERICALLY INTEGRATED DENSITY 363.9997075982 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 43999.25 TCPU 44053.37 CYC 197 ETOT(AU) -4.230725334420E+03 DETOT -7.60E-01 tst 1.27E-05 PX 5.45E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 44012.53 TCPU 44066.67 DIIS TEST: 0.14121E+03 AT SCF CYCLE 197 - DIIS ACTIVE - HISTORY: 197 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 44034.12 TCPU 44088.29 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8882044E-01 (RES. CHARGE 9.23E-08;IT. 31) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 44035.28 TCPU 44089.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 44035.43 TCPU 44089.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 44345.32 TCPU 44399.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 44346.35 TCPU 44400.92 NUMERICALLY INTEGRATED DENSITY 363.9997075821 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 44349.36 TCPU 44403.93 CYC 198 ETOT(AU) -4.232134503890E+03 DETOT -1.41E+00 tst 6.73E-05 PX 1.34E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 44362.59 TCPU 44417.18 DIIS TEST: 0.13767E+03 AT SCF CYCLE 198 - DIIS ACTIVE - HISTORY: 198 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 44388.38 TCPU 44443.00 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8880689E-01 (RES. CHARGE 3.98E-13;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 44389.49 TCPU 44444.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 44389.63 TCPU 44444.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 44585.79 TCPU 44640.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 44586.83 TCPU 44641.71 NUMERICALLY INTEGRATED DENSITY 363.9997075679 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 44589.77 TCPU 44644.66 CYC 199 ETOT(AU) -4.232263285031E+03 DETOT -1.29E-01 tst 2.33E-06 PX 9.65E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 44603.74 TCPU 44658.65 DIIS TEST: 0.13769E+03 AT SCF CYCLE 199 - DIIS ACTIVE - HISTORY: 199 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 44625.00 TCPU 44679.93 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8876179E-01 (RES. CHARGE 8.46E-08;IT. 40) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 44625.77 TCPU 44680.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 44625.78 TCPU 44680.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 44775.18 TCPU 44830.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 44776.20 TCPU 44831.33 NUMERICALLY INTEGRATED DENSITY 363.9997075807 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 44779.21 TCPU 44834.34 CYC 200 ETOT(AU) -4.232358203821E+03 DETOT -9.49E-02 tst 1.91E-06 PX 2.75E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 44792.45 TCPU 44847.60 DIIS TEST: 0.13790E+03 AT SCF CYCLE 200 - DIIS ACTIVE - HISTORY: 200 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 44814.49 TCPU 44869.67 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8834119E-01 (RES. CHARGE 1.59E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 44815.45 TCPU 44870.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 44815.53 TCPU 44870.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 44975.55 TCPU 45030.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 44976.57 TCPU 45031.96 NUMERICALLY INTEGRATED DENSITY 363.9997077821 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 44979.53 TCPU 45034.92 CYC 201 ETOT(AU) -4.232342852284E+03 DETOT 1.54E-02 tst 1.07E-04 PX 1.52E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 44992.82 TCPU 45048.23 DIIS TEST: 0.14061E+03 AT SCF CYCLE 201 - DIIS ACTIVE - HISTORY: 201 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 45017.15 TCPU 45072.59 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8827445E-01 (RES. CHARGE 2.26E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 45017.91 TCPU 45073.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 45017.93 TCPU 45073.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 45166.37 TCPU 45222.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 45167.39 TCPU 45223.03 NUMERICALLY INTEGRATED DENSITY 363.9997077298 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 45170.35 TCPU 45225.99 CYC 202 ETOT(AU) -4.232548285843E+03 DETOT -2.05E-01 tst 3.11E-06 PX 2.01E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 45184.48 TCPU 45240.14 DIIS TEST: 0.14095E+03 AT SCF CYCLE 202 - DIIS ACTIVE - HISTORY: 202 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 45203.67 TCPU 45259.35 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8839000E-01 (RES. CHARGE 2.84E-14;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 45204.54 TCPU 45260.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 45204.55 TCPU 45260.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 45351.17 TCPU 45407.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 45352.19 TCPU 45408.06 NUMERICALLY INTEGRATED DENSITY 363.9997078629 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 45355.18 TCPU 45411.06 CYC 203 ETOT(AU) -4.233273036692E+03 DETOT -7.25E-01 tst 2.21E-05 PX 6.20E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 45369.41 TCPU 45425.30 DIIS TEST: 0.13966E+03 AT SCF CYCLE 203 - DIIS ACTIVE - HISTORY: 203 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 45391.40 TCPU 45447.33 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8843345E-01 (RES. CHARGE 6.60E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 45392.17 TCPU 45448.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 45392.18 TCPU 45448.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 45539.97 TCPU 45596.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 45541.00 TCPU 45597.12 NUMERICALLY INTEGRATED DENSITY 363.9997078279 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 45543.92 TCPU 45600.05 CYC 204 ETOT(AU) -4.233926917192E+03 DETOT -6.54E-01 tst 8.38E-05 PX 5.20E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 45557.08 TCPU 45613.22 DIIS TEST: 0.13644E+03 AT SCF CYCLE 204 - DIIS ACTIVE - HISTORY: 204 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 45584.48 TCPU 45640.65 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8841996E-01 (RES. CHARGE 5.46E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 45585.25 TCPU 45641.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 45585.26 TCPU 45641.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 45731.65 TCPU 45788.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 45732.67 TCPU 45789.04 NUMERICALLY INTEGRATED DENSITY 363.9997078461 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 45735.65 TCPU 45792.02 CYC 205 ETOT(AU) -4.234006939552E+03 DETOT -8.00E-02 tst 7.76E-07 PX 5.85E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 45748.74 TCPU 45805.12 DIIS TEST: 0.13630E+03 AT SCF CYCLE 205 - DIIS ACTIVE - HISTORY: 205 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 45770.76 TCPU 45827.17 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8843475E-01 (RES. CHARGE 7.01E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 45771.59 TCPU 45828.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 45771.60 TCPU 45828.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 45940.90 TCPU 45997.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 45942.01 TCPU 45998.65 NUMERICALLY INTEGRATED DENSITY 363.9997078622 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 45952.86 TCPU 46009.51 CYC 206 ETOT(AU) -4.233920746747E+03 DETOT 8.62E-02 tst 5.63E-07 PX 1.46E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 45968.01 TCPU 46024.68 DIIS TEST: 0.13651E+03 AT SCF CYCLE 206 - DIIS ACTIVE - HISTORY: 206 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 45988.46 TCPU 46045.16 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8815240E-01 (RES. CHARGE 4.55E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 45989.42 TCPU 46046.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 45989.50 TCPU 46046.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 46265.59 TCPU 46322.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 46266.61 TCPU 46323.67 NUMERICALLY INTEGRATED DENSITY 363.9997080931 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 46269.61 TCPU 46326.67 CYC 207 ETOT(AU) -4.234152851993E+03 DETOT -2.32E-01 tst 1.18E-04 PX 1.09E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 46283.94 TCPU 46341.02 DIIS TEST: 0.13912E+03 AT SCF CYCLE 207 - DIIS ACTIVE - HISTORY: 207 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 46306.85 TCPU 46363.96 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8844653E-01 (RES. CHARGE 1.01E-06;IT. 47) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 46307.61 TCPU 46364.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 46307.62 TCPU 46364.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 46475.57 TCPU 46532.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 46476.68 TCPU 46534.01 NUMERICALLY INTEGRATED DENSITY 363.9997082023 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 46489.76 TCPU 46547.11 CYC 208 ETOT(AU) -4.234793653970E+03 DETOT -6.41E-01 tst 1.34E-04 PX 6.66E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 46504.80 TCPU 46562.17 DIIS TEST: 0.13538E+03 AT SCF CYCLE 208 - DIIS ACTIVE - HISTORY: 208 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 46528.26 TCPU 46585.65 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8827719E-01 (RES. CHARGE 1.96E-12;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 46529.12 TCPU 46586.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 46529.13 TCPU 46586.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 46694.29 TCPU 46751.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 46695.31 TCPU 46752.93 NUMERICALLY INTEGRATED DENSITY 363.9997081158 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 46701.30 TCPU 46758.92 CYC 209 ETOT(AU) -4.235109943860E+03 DETOT -3.16E-01 tst 1.96E-04 PX 8.51E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 46715.50 TCPU 46773.14 DIIS TEST: 0.14068E+03 AT SCF CYCLE 209 - DIIS ACTIVE - HISTORY: 209 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 46739.25 TCPU 46796.92 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8827139E-01 (RES. CHARGE 4.71E-07;IT. 47) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 46740.01 TCPU 46797.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 46740.02 TCPU 46797.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 46916.97 TCPU 46974.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 46917.99 TCPU 46975.89 NUMERICALLY INTEGRATED DENSITY 363.9997080599 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 46921.01 TCPU 46978.91 CYC 210 ETOT(AU) -4.236706254217E+03 DETOT -1.60E+00 tst 8.27E-05 PX 5.01E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 46934.47 TCPU 46992.39 DIIS TEST: 0.13639E+03 AT SCF CYCLE 210 - DIIS ACTIVE - HISTORY: 210 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 46956.87 TCPU 47014.82 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8807249E-01 (RES. CHARGE 5.60E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 46957.61 TCPU 47015.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 46957.63 TCPU 47015.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 47102.69 TCPU 47160.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 47103.71 TCPU 47161.85 NUMERICALLY INTEGRATED DENSITY 363.9997079759 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 47106.69 TCPU 47164.84 CYC 211 ETOT(AU) -4.237294812957E+03 DETOT -5.89E-01 tst 7.26E-05 PX 1.12E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 47121.90 TCPU 47180.06 DIIS TEST: 0.13848E+03 AT SCF CYCLE 211 - DIIS ACTIVE - HISTORY: 211 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 47145.49 TCPU 47203.69 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8784933E-01 (RES. CHARGE 6.52E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 47146.25 TCPU 47204.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 47146.26 TCPU 47204.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 47330.98 TCPU 47389.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 47332.00 TCPU 47390.44 NUMERICALLY INTEGRATED DENSITY 363.9997081407 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 47334.95 TCPU 47393.40 CYC 212 ETOT(AU) -4.238671245674E+03 DETOT -1.38E+00 tst 7.59E-05 PX 7.49E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 47349.11 TCPU 47407.57 DIIS TEST: 0.13785E+03 AT SCF CYCLE 212 - DIIS ACTIVE - HISTORY: 212 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 47373.38 TCPU 47431.87 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8768736E-01 (RES. CHARGE 3.61E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 47374.13 TCPU 47432.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 47374.15 TCPU 47432.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 47520.16 TCPU 47578.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 47521.18 TCPU 47579.87 NUMERICALLY INTEGRATED DENSITY 363.9997081528 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 47524.20 TCPU 47582.88 CYC 213 ETOT(AU) -4.238739178342E+03 DETOT -6.79E-02 tst 2.39E-05 PX 2.37E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 47538.26 TCPU 47596.97 DIIS TEST: 0.13796E+03 AT SCF CYCLE 213 - DIIS ACTIVE - HISTORY: 213 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 47556.24 TCPU 47614.96 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8768836E-01 (RES. CHARGE 7.46E-10;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 47556.98 TCPU 47615.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 47556.99 TCPU 47615.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 47705.03 TCPU 47763.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 47706.06 TCPU 47764.99 NUMERICALLY INTEGRATED DENSITY 363.9997082122 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 47709.26 TCPU 47768.18 CYC 214 ETOT(AU) -4.239055995307E+03 DETOT -3.17E-01 tst 2.71E-05 PX 8.04E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 47723.48 TCPU 47782.43 DIIS TEST: 0.13748E+03 AT SCF CYCLE 214 - DIIS ACTIVE - HISTORY: 214 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 47747.61 TCPU 47806.58 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8754040E-01 (RES. CHARGE 2.06E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 47748.36 TCPU 47807.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 47748.37 TCPU 47807.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 47912.46 TCPU 47971.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 47913.48 TCPU 47972.67 NUMERICALLY INTEGRATED DENSITY 363.9997081777 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 47916.45 TCPU 47975.64 CYC 215 ETOT(AU) -4.239048794290E+03 DETOT 7.20E-03 tst 3.65E-06 PX 4.42E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 47930.92 TCPU 47990.13 DIIS TEST: 0.13693E+03 AT SCF CYCLE 215 - DIIS ACTIVE - HISTORY: 215 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 47950.56 TCPU 48009.80 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8752552E-01 (RES. CHARGE 0.00E+00;IT. 16) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 47951.32 TCPU 48010.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 47951.34 TCPU 48010.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 48097.98 TCPU 48157.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 48099.00 TCPU 48158.43 NUMERICALLY INTEGRATED DENSITY 363.9997084601 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 48101.93 TCPU 48161.36 CYC 216 ETOT(AU) -4.239140880815E+03 DETOT -9.21E-02 tst 6.17E-05 PX 2.94E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 48115.73 TCPU 48175.18 DIIS TEST: 0.13488E+03 AT SCF CYCLE 216 - DIIS ACTIVE - HISTORY: 216 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 48144.34 TCPU 48203.83 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8757578E-01 (RES. CHARGE 4.12E-08;IT. 38) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 48145.13 TCPU 48204.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 48145.14 TCPU 48204.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 48292.91 TCPU 48352.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 48293.94 TCPU 48353.62 NUMERICALLY INTEGRATED DENSITY 363.9997085017 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 48296.94 TCPU 48356.63 CYC 217 ETOT(AU) -4.239141535907E+03 DETOT -6.55E-04 tst 1.12E-05 PX 3.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 48311.25 TCPU 48370.96 DIIS TEST: 0.13447E+03 AT SCF CYCLE 217 - DIIS ACTIVE - HISTORY: 217 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 48329.14 TCPU 48388.86 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8743316E-01 (RES. CHARGE 3.98E-13;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 48329.93 TCPU 48389.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 48329.95 TCPU 48389.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 48477.76 TCPU 48537.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 48478.79 TCPU 48538.71 NUMERICALLY INTEGRATED DENSITY 363.9997085635 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 48481.67 TCPU 48541.59 CYC 218 ETOT(AU) -4.239044639477E+03 DETOT 9.69E-02 tst 2.01E-05 PX 1.53E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 48495.89 TCPU 48555.83 DIIS TEST: 0.13415E+03 AT SCF CYCLE 218 - DIIS ACTIVE - HISTORY: 218 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 48518.63 TCPU 48578.60 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8725790E-01 (RES. CHARGE 5.95E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 48519.42 TCPU 48579.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 48519.43 TCPU 48579.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 48666.76 TCPU 48726.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 48667.78 TCPU 48727.95 NUMERICALLY INTEGRATED DENSITY 363.9997086878 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 48670.69 TCPU 48730.86 CYC 219 ETOT(AU) -4.239252711338E+03 DETOT -2.08E-01 tst 3.95E-05 PX 1.78E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 48686.13 TCPU 48746.32 DIIS TEST: 0.13214E+03 AT SCF CYCLE 219 - DIIS ACTIVE - HISTORY: 219 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 48705.96 TCPU 48766.17 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8742271E-01 (RES. CHARGE 5.68E-14;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 48706.74 TCPU 48766.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 48706.75 TCPU 48766.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 48852.36 TCPU 48912.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 48853.38 TCPU 48913.79 NUMERICALLY INTEGRATED DENSITY 363.9997087069 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 48856.30 TCPU 48916.71 CYC 220 ETOT(AU) -4.239713409218E+03 DETOT -4.61E-01 tst 7.23E-05 PX 1.76E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 48871.31 TCPU 48931.73 DIIS TEST: 0.13124E+03 AT SCF CYCLE 220 - DIIS ACTIVE - HISTORY: 220 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 48892.28 TCPU 48952.74 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8718433E-01 (RES. CHARGE 2.38E-07;IT. 33) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 48893.08 TCPU 48953.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 48893.09 TCPU 48953.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 49039.23 TCPU 49099.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 49040.25 TCPU 49100.89 NUMERICALLY INTEGRATED DENSITY 363.9997087039 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 49043.14 TCPU 49103.78 CYC 221 ETOT(AU) -4.240024856884E+03 DETOT -3.11E-01 tst 2.25E-05 PX 7.18E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 49058.26 TCPU 49118.93 DIIS TEST: 0.13262E+03 AT SCF CYCLE 221 - DIIS ACTIVE - HISTORY: 221 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 49080.67 TCPU 49141.36 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8719648E-01 (RES. CHARGE 2.84E-14;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 49081.41 TCPU 49142.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 49081.42 TCPU 49142.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 49228.53 TCPU 49289.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 49229.59 TCPU 49290.48 NUMERICALLY INTEGRATED DENSITY 363.9997086875 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 49232.47 TCPU 49293.37 CYC 222 ETOT(AU) -4.240298325265E+03 DETOT -2.73E-01 tst 1.12E-05 PX 6.38E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 49247.69 TCPU 49308.60 DIIS TEST: 0.13349E+03 AT SCF CYCLE 222 - DIIS ACTIVE - HISTORY: 222 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 49270.25 TCPU 49331.19 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8721328E-01 (RES. CHARGE 1.54E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 49271.01 TCPU 49331.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 49271.02 TCPU 49331.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 49418.33 TCPU 49479.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 49419.35 TCPU 49480.49 NUMERICALLY INTEGRATED DENSITY 363.9997086511 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 49422.25 TCPU 49483.39 CYC 223 ETOT(AU) -4.240328536756E+03 DETOT -3.02E-02 tst 2.44E-06 PX 3.34E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 49437.19 TCPU 49498.35 DIIS TEST: 0.13327E+03 AT SCF CYCLE 223 - DIIS ACTIVE - HISTORY: 223 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 49460.33 TCPU 49521.52 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8717911E-01 (RES. CHARGE 1.10E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 49461.08 TCPU 49522.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 49461.09 TCPU 49522.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 49608.58 TCPU 49669.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 49609.60 TCPU 49670.99 NUMERICALLY INTEGRATED DENSITY 363.9997086554 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 49612.47 TCPU 49673.85 CYC 224 ETOT(AU) -4.240337532670E+03 DETOT -9.00E-03 tst 2.02E-06 PX 1.08E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 49626.90 TCPU 49688.30 DIIS TEST: 0.13373E+03 AT SCF CYCLE 224 - DIIS ACTIVE - HISTORY: 224 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 49654.85 TCPU 49716.29 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8717902E-01 (RES. CHARGE 8.84E-12;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 49655.64 TCPU 49717.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 49655.65 TCPU 49717.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 49803.18 TCPU 49864.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 49804.20 TCPU 49865.83 NUMERICALLY INTEGRATED DENSITY 363.9997086548 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 49807.14 TCPU 49868.77 CYC 225 ETOT(AU) -4.240341254223E+03 DETOT -3.72E-03 tst 2.53E-08 PX 4.61E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 49821.86 TCPU 49883.52 DIIS TEST: 0.13374E+03 AT SCF CYCLE 225 - DIIS ACTIVE - HISTORY: 225 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 49843.82 TCPU 49905.50 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8717439E-01 (RES. CHARGE 2.68E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 49844.69 TCPU 49906.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 49844.70 TCPU 49906.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 49992.66 TCPU 50054.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 49993.69 TCPU 50055.56 NUMERICALLY INTEGRATED DENSITY 363.9997086567 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 49996.64 TCPU 50058.53 CYC 226 ETOT(AU) -4.240356877618E+03 DETOT -1.56E-02 tst 1.94E-07 PX 2.00E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 50010.76 TCPU 50072.66 DIIS TEST: 0.13378E+03 AT SCF CYCLE 226 - DIIS ACTIVE - HISTORY: 226 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 50032.77 TCPU 50094.70 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8710333E-01 (RES. CHARGE 4.58E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 50033.51 TCPU 50095.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 50033.52 TCPU 50095.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 50179.57 TCPU 50241.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 50180.59 TCPU 50242.71 NUMERICALLY INTEGRATED DENSITY 363.9997086204 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 50183.47 TCPU 50245.60 CYC 227 ETOT(AU) -4.240591362275E+03 DETOT -2.34E-01 tst 9.38E-06 PX 3.41E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 50198.44 TCPU 50260.59 DIIS TEST: 0.13326E+03 AT SCF CYCLE 227 - DIIS ACTIVE - HISTORY: 227 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 50219.01 TCPU 50281.17 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8717272E-01 (RES. CHARGE 3.50E-07;IT. 32) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 50219.80 TCPU 50281.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 50219.81 TCPU 50281.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 50366.00 TCPU 50428.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 50367.03 TCPU 50429.40 NUMERICALLY INTEGRATED DENSITY 363.9997085654 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 50370.00 TCPU 50432.37 CYC 228 ETOT(AU) -4.241131430243E+03 DETOT -5.40E-01 tst 1.46E-05 PX 7.34E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 50384.63 TCPU 50447.01 DIIS TEST: 0.13244E+03 AT SCF CYCLE 228 - DIIS ACTIVE - HISTORY: 228 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 50410.42 TCPU 50472.83 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8715181E-01 (RES. CHARGE 1.45E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 50411.19 TCPU 50473.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 50411.20 TCPU 50473.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 50571.73 TCPU 50634.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 50572.76 TCPU 50635.39 NUMERICALLY INTEGRATED DENSITY 363.9997085465 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 50575.60 TCPU 50638.23 CYC 229 ETOT(AU) -4.241303311306E+03 DETOT -1.72E-01 tst 1.95E-06 PX 1.25E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 50590.63 TCPU 50653.28 DIIS TEST: 0.13228E+03 AT SCF CYCLE 229 - DIIS ACTIVE - HISTORY: 229 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 50613.82 TCPU 50676.50 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8716008E-01 (RES. CHARGE 5.60E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 50614.60 TCPU 50677.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 50614.61 TCPU 50677.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 50762.67 TCPU 50825.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 50763.69 TCPU 50826.56 NUMERICALLY INTEGRATED DENSITY 363.9997085271 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 50766.60 TCPU 50829.48 CYC 230 ETOT(AU) -4.241363325698E+03 DETOT -6.00E-02 tst 6.54E-07 PX 1.06E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 50781.18 TCPU 50844.08 DIIS TEST: 0.13212E+03 AT SCF CYCLE 230 - DIIS ACTIVE - HISTORY: 230 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 50803.06 TCPU 50865.98 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8702470E-01 (RES. CHARGE 6.00E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 50803.84 TCPU 50866.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 50803.85 TCPU 50866.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 50951.19 TCPU 51014.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 50952.21 TCPU 51015.33 NUMERICALLY INTEGRATED DENSITY 363.9997084367 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 50955.05 TCPU 51018.17 CYC 231 ETOT(AU) -4.241551278000E+03 DETOT -1.88E-01 tst 1.48E-04 PX 7.86E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 50970.47 TCPU 51033.61 DIIS TEST: 0.12981E+03 AT SCF CYCLE 231 - DIIS ACTIVE - HISTORY: 231 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 50991.55 TCPU 51054.72 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8696916E-01 (RES. CHARGE 2.69E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 50992.35 TCPU 51055.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 50992.36 TCPU 51055.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 51140.63 TCPU 51203.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 51141.65 TCPU 51205.02 NUMERICALLY INTEGRATED DENSITY 363.9997085028 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 51144.59 TCPU 51207.95 CYC 232 ETOT(AU) -4.241568722114E+03 DETOT -1.74E-02 tst 2.62E-05 PX 4.12E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 51159.36 TCPU 51222.74 DIIS TEST: 0.13138E+03 AT SCF CYCLE 232 - DIIS ACTIVE - HISTORY: 232 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 51182.79 TCPU 51246.20 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8721703E-01 (RES. CHARGE 2.53E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 51183.58 TCPU 51247.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 51183.60 TCPU 51247.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 51331.05 TCPU 51394.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 51332.07 TCPU 51395.68 NUMERICALLY INTEGRATED DENSITY 363.9997084492 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 51334.95 TCPU 51398.56 CYC 233 ETOT(AU) -4.243154400924E+03 DETOT -1.59E+00 tst 1.02E-04 PX 9.34E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 51351.73 TCPU 51415.37 DIIS TEST: 0.13304E+03 AT SCF CYCLE 233 - DIIS ACTIVE - HISTORY: 233 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 51369.36 TCPU 51433.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8730104E-01 (RES. CHARGE 7.20E-07;IT. 43) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 51370.12 TCPU 51433.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 51370.13 TCPU 51433.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 51517.90 TCPU 51581.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 51518.93 TCPU 51582.78 NUMERICALLY INTEGRATED DENSITY 363.9997084993 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 51521.85 TCPU 51585.71 CYC 234 ETOT(AU) -4.243601068177E+03 DETOT -4.47E-01 tst 2.06E-05 PX 6.64E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 51538.15 TCPU 51602.03 DIIS TEST: 0.13210E+03 AT SCF CYCLE 234 - DIIS ACTIVE - HISTORY: 234 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 51560.87 TCPU 51624.77 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8733048E-01 (RES. CHARGE 3.22E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 51561.61 TCPU 51625.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 51561.63 TCPU 51625.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 51707.58 TCPU 51771.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 51708.68 TCPU 51772.78 NUMERICALLY INTEGRATED DENSITY 363.9997084926 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 51711.54 TCPU 51775.64 CYC 235 ETOT(AU) -4.243873952686E+03 DETOT -2.73E-01 tst 8.27E-05 PX 3.54E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 51727.31 TCPU 51791.43 DIIS TEST: 0.13369E+03 AT SCF CYCLE 235 - DIIS ACTIVE - HISTORY: 235 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 51748.57 TCPU 51812.72 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8740180E-01 (RES. CHARGE 3.25E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 51749.38 TCPU 51813.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 51749.39 TCPU 51813.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 51896.31 TCPU 51960.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 51897.33 TCPU 51961.67 NUMERICALLY INTEGRATED DENSITY 363.9997084242 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 51900.23 TCPU 51964.57 CYC 236 ETOT(AU) -4.245266679665E+03 DETOT -1.39E+00 tst 1.17E-04 PX 1.11E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 51915.39 TCPU 51979.75 DIIS TEST: 0.12943E+03 AT SCF CYCLE 236 - DIIS ACTIVE - HISTORY: 236 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 51936.29 TCPU 52000.68 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8738042E-01 (RES. CHARGE 4.85E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 51937.30 TCPU 52001.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 51937.38 TCPU 52001.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 52085.30 TCPU 52149.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 52086.32 TCPU 52150.90 NUMERICALLY INTEGRATED DENSITY 363.9997079353 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 52089.19 TCPU 52153.78 CYC 237 ETOT(AU) -4.247418397262E+03 DETOT -2.15E+00 tst 2.44E-04 PX 4.64E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 52105.46 TCPU 52170.07 DIIS TEST: 0.12469E+03 AT SCF CYCLE 237 - DIIS ACTIVE - HISTORY: 237 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 52125.42 TCPU 52190.05 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8686967E-01 (RES. CHARGE 3.72E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 52126.23 TCPU 52190.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 52126.24 TCPU 52190.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 52274.75 TCPU 52339.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 52275.77 TCPU 52340.60 NUMERICALLY INTEGRATED DENSITY 363.9997077688 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 52278.64 TCPU 52343.48 CYC 238 ETOT(AU) -4.249664457780E+03 DETOT -2.25E+00 tst 4.46E-04 PX 1.02E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 52294.15 TCPU 52359.00 DIIS TEST: 0.12326E+03 AT SCF CYCLE 238 - DIIS ACTIVE - HISTORY: 238 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 52317.17 TCPU 52382.05 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8692314E-01 (RES. CHARGE 3.13E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 52317.93 TCPU 52382.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 52317.94 TCPU 52382.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 52466.49 TCPU 52531.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 52467.50 TCPU 52532.58 NUMERICALLY INTEGRATED DENSITY 363.9997080207 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 52470.48 TCPU 52535.56 CYC 239 ETOT(AU) -4.252390291377E+03 DETOT -2.73E+00 tst 1.58E-04 PX 9.74E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 52485.90 TCPU 52551.00 DIIS TEST: 0.12022E+03 AT SCF CYCLE 239 - DIIS ACTIVE - HISTORY: 239 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 52506.49 TCPU 52571.61 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8627426E-01 (RES. CHARGE 8.12E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 52507.24 TCPU 52572.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 52507.25 TCPU 52572.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 52655.35 TCPU 52720.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 52656.36 TCPU 52721.68 NUMERICALLY INTEGRATED DENSITY 363.9997074310 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 52659.19 TCPU 52724.51 CYC 240 ETOT(AU) -4.255038235302E+03 DETOT -2.65E+00 tst 6.31E-04 PX 1.19E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 52675.21 TCPU 52740.55 DIIS TEST: 0.12534E+03 AT SCF CYCLE 240 - DIIS ACTIVE - HISTORY: 240 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 52699.38 TCPU 52764.75 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8620347E-01 (RES. CHARGE 1.14E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 52700.14 TCPU 52765.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 52700.15 TCPU 52765.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 52847.94 TCPU 52913.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 52848.96 TCPU 52914.53 NUMERICALLY INTEGRATED DENSITY 363.9997073939 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 52851.87 TCPU 52917.44 CYC 241 ETOT(AU) -4.255677240200E+03 DETOT -6.39E-01 tst 2.89E-05 PX 3.33E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 52868.43 TCPU 52934.02 DIIS TEST: 0.12410E+03 AT SCF CYCLE 241 - DIIS ACTIVE - HISTORY: 241 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 52886.20 TCPU 52951.82 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8592520E-01 (RES. CHARGE 2.27E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 52886.98 TCPU 52952.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 52886.99 TCPU 52952.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 53034.32 TCPU 53100.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 53035.34 TCPU 53101.15 NUMERICALLY INTEGRATED DENSITY 363.9997071851 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 53038.18 TCPU 53104.00 CYC 242 ETOT(AU) -4.256038587446E+03 DETOT -3.61E-01 tst 2.08E-04 PX 2.36E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 53053.94 TCPU 53119.77 DIIS TEST: 0.12704E+03 AT SCF CYCLE 242 - DIIS ACTIVE - HISTORY: 242 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 53078.47 TCPU 53144.33 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8587393E-01 (RES. CHARGE 1.08E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 53079.21 TCPU 53145.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 53079.23 TCPU 53145.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 53226.27 TCPU 53292.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 53227.31 TCPU 53293.37 NUMERICALLY INTEGRATED DENSITY 363.9997072285 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 53230.16 TCPU 53296.22 CYC 243 ETOT(AU) -4.256199413058E+03 DETOT -1.61E-01 tst 1.89E-05 PX 7.33E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 53246.24 TCPU 53312.33 DIIS TEST: 0.12611E+03 AT SCF CYCLE 243 - DIIS ACTIVE - HISTORY: 243 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 53266.87 TCPU 53332.98 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8584175E-01 (RES. CHARGE 8.76E-07;IT. 51) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 53267.62 TCPU 53333.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 53267.63 TCPU 53333.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 53414.57 TCPU 53480.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 53415.59 TCPU 53481.89 NUMERICALLY INTEGRATED DENSITY 363.9997069938 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 53418.51 TCPU 53484.82 CYC 244 ETOT(AU) -4.257569140257E+03 DETOT -1.37E+00 tst 7.28E-05 PX 8.72E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 53434.16 TCPU 53500.48 DIIS TEST: 0.12391E+03 AT SCF CYCLE 244 - DIIS ACTIVE - HISTORY: 244 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 53456.54 TCPU 53522.90 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8572037E-01 (RES. CHARGE 7.88E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 53457.32 TCPU 53523.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 53457.34 TCPU 53523.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 53604.12 TCPU 53670.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 53605.14 TCPU 53671.69 NUMERICALLY INTEGRATED DENSITY 363.9997067606 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 53608.04 TCPU 53674.59 CYC 245 ETOT(AU) -4.258870268298E+03 DETOT -1.30E+00 tst 1.21E-04 PX 6.92E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 53624.83 TCPU 53691.41 DIIS TEST: 0.12492E+03 AT SCF CYCLE 245 - DIIS ACTIVE - HISTORY: 245 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 53646.90 TCPU 53713.50 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8556949E-01 (RES. CHARGE 1.68E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 53647.67 TCPU 53714.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 53647.68 TCPU 53714.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 53796.73 TCPU 53863.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 53797.75 TCPU 53864.55 NUMERICALLY INTEGRATED DENSITY 363.9997066873 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 53800.64 TCPU 53867.44 CYC 246 ETOT(AU) -4.259468566563E+03 DETOT -5.98E-01 tst 6.67E-05 PX 5.30E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 53817.07 TCPU 53883.89 DIIS TEST: 0.12339E+03 AT SCF CYCLE 246 - DIIS ACTIVE - HISTORY: 246 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 53838.77 TCPU 53905.62 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8593564E-01 (RES. CHARGE 2.84E-13;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 53839.53 TCPU 53906.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 53839.54 TCPU 53906.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 53987.76 TCPU 54054.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 53988.86 TCPU 54055.90 NUMERICALLY INTEGRATED DENSITY 363.9997062648 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 53991.77 TCPU 54058.81 CYC 247 ETOT(AU) -4.260476356039E+03 DETOT -1.01E+00 tst 5.49E-05 PX 7.46E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 54008.38 TCPU 54075.45 DIIS TEST: 0.12349E+03 AT SCF CYCLE 247 - DIIS ACTIVE - HISTORY: 247 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 54037.81 TCPU 54104.91 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8594430E-01 (RES. CHARGE 4.60E-12;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 54038.55 TCPU 54105.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 54038.56 TCPU 54105.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 54185.81 TCPU 54253.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 54186.83 TCPU 54254.12 NUMERICALLY INTEGRATED DENSITY 363.9997062517 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 54189.74 TCPU 54257.04 CYC 248 ETOT(AU) -4.260631414452E+03 DETOT -1.55E-01 tst 2.94E-06 PX 5.43E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 54207.51 TCPU 54274.84 DIIS TEST: 0.12345E+03 AT SCF CYCLE 248 - DIIS ACTIVE - HISTORY: 248 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 54228.30 TCPU 54295.65 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8590289E-01 (RES. CHARGE 6.66E-10;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 54229.11 TCPU 54296.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 54229.12 TCPU 54296.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 54377.44 TCPU 54444.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 54378.46 TCPU 54446.00 NUMERICALLY INTEGRATED DENSITY 363.9997062209 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 54381.36 TCPU 54448.91 CYC 249 ETOT(AU) -4.260758579082E+03 DETOT -1.27E-01 tst 1.47E-06 PX 1.92E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 54398.39 TCPU 54465.97 DIIS TEST: 0.12318E+03 AT SCF CYCLE 249 - DIIS ACTIVE - HISTORY: 249 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 54420.41 TCPU 54488.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8594446E-01 (RES. CHARGE 1.03E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 54421.19 TCPU 54488.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 54421.21 TCPU 54488.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 54568.94 TCPU 54636.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 54570.00 TCPU 54637.80 NUMERICALLY INTEGRATED DENSITY 363.9997061923 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 54572.91 TCPU 54640.70 CYC 250 ETOT(AU) -4.260856750155E+03 DETOT -9.82E-02 tst 1.32E-05 PX 1.63E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 54590.64 TCPU 54658.46 DIIS TEST: 0.12287E+03 AT SCF CYCLE 250 - DIIS ACTIVE - HISTORY: 250 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 54617.12 TCPU 54684.97 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8593067E-01 (RES. CHARGE 5.68E-14;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 54618.03 TCPU 54685.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 54618.05 TCPU 54685.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 54765.24 TCPU 54833.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 54766.28 TCPU 54834.33 NUMERICALLY INTEGRATED DENSITY 363.9997061988 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 54769.20 TCPU 54837.25 CYC 251 ETOT(AU) -4.260850694323E+03 DETOT 6.06E-03 tst 1.53E-07 PX 1.60E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 54786.59 TCPU 54854.66 DIIS TEST: 0.12288E+03 AT SCF CYCLE 251 - DIIS ACTIVE - HISTORY: 251 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 54806.13 TCPU 54874.23 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8587432E-01 (RES. CHARGE 6.57E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 54806.92 TCPU 54875.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 54806.93 TCPU 54875.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 54955.26 TCPU 55023.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 54956.28 TCPU 55024.58 NUMERICALLY INTEGRATED DENSITY 363.9997062571 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 54959.19 TCPU 55027.49 CYC 252 ETOT(AU) -4.260716922053E+03 DETOT 1.34E-01 tst 2.10E-05 PX 3.82E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 54974.96 TCPU 55043.28 DIIS TEST: 0.12191E+03 AT SCF CYCLE 252 - DIIS ACTIVE - HISTORY: 252 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 54997.79 TCPU 55066.14 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8577166E-01 (RES. CHARGE 2.84E-14;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 54998.55 TCPU 55066.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 54998.56 TCPU 55066.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 55147.06 TCPU 55215.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 55148.07 TCPU 55216.62 NUMERICALLY INTEGRATED DENSITY 363.9997063568 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 55150.97 TCPU 55219.51 CYC 253 ETOT(AU) -4.260437331077E+03 DETOT 2.80E-01 tst 4.50E-05 PX 1.98E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 55168.02 TCPU 55236.59 DIIS TEST: 0.12338E+03 AT SCF CYCLE 253 - DIIS ACTIVE - HISTORY: 253 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 55188.90 TCPU 55257.49 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8576208E-01 (RES. CHARGE 2.53E-05;IT. 35) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 55189.71 TCPU 55258.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 55189.72 TCPU 55258.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 55339.18 TCPU 55407.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 55340.20 TCPU 55408.99 NUMERICALLY INTEGRATED DENSITY 363.9997063196 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 55343.09 TCPU 55411.88 CYC 254 ETOT(AU) -4.260813201084E+03 DETOT -3.76E-01 tst 5.10E-05 PX 3.60E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 55359.58 TCPU 55428.39 DIIS TEST: 0.12507E+03 AT SCF CYCLE 254 - DIIS ACTIVE - HISTORY: 254 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 55378.41 TCPU 55447.24 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8557546E-01 (RES. CHARGE 1.88E-08;IT. 30) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 55379.16 TCPU 55448.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 55379.17 TCPU 55448.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 55526.37 TCPU 55595.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 55527.39 TCPU 55596.42 NUMERICALLY INTEGRATED DENSITY 363.9997062879 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 55530.25 TCPU 55599.28 CYC 255 ETOT(AU) -4.261123925124E+03 DETOT -3.11E-01 tst 6.56E-06 PX 2.84E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 55546.88 TCPU 55615.93 DIIS TEST: 0.12446E+03 AT SCF CYCLE 255 - DIIS ACTIVE - HISTORY: 255 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 55569.18 TCPU 55638.26 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8561215E-01 (RES. CHARGE 4.83E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 55569.94 TCPU 55639.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 55569.95 TCPU 55639.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 55719.07 TCPU 55788.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 55720.08 TCPU 55789.36 NUMERICALLY INTEGRATED DENSITY 363.9997062941 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 55723.03 TCPU 55792.31 CYC 256 ETOT(AU) -4.261000070088E+03 DETOT 1.24E-01 tst 3.53E-06 PX 9.34E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 55739.82 TCPU 55809.13 DIIS TEST: 0.12629E+03 AT SCF CYCLE 256 - DIIS ACTIVE - HISTORY: 256 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 55762.23 TCPU 55831.57 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8550504E-01 (RES. CHARGE 8.74E-06;IT. 29) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 55763.01 TCPU 55832.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 55763.03 TCPU 55832.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 55911.25 TCPU 55980.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 55912.26 TCPU 55981.79 NUMERICALLY INTEGRATED DENSITY 363.9997061866 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 55915.10 TCPU 55984.63 CYC 257 ETOT(AU) -4.260803447987E+03 DETOT 1.97E-01 tst 2.51E-05 PX 2.03E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 55932.62 TCPU 56002.18 DIIS TEST: 0.12844E+03 AT SCF CYCLE 257 - DIIS ACTIVE - HISTORY: 257 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 55953.76 TCPU 56023.34 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8540853E-01 (RES. CHARGE 7.25E-07;IT. 27) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 55954.55 TCPU 56024.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 55954.57 TCPU 56024.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 56101.54 TCPU 56171.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 56102.56 TCPU 56172.34 NUMERICALLY INTEGRATED DENSITY 363.9997061612 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 56105.47 TCPU 56175.25 CYC 258 ETOT(AU) -4.260610989828E+03 DETOT 1.92E-01 tst 2.04E-05 PX 1.53E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 56122.60 TCPU 56192.40 DIIS TEST: 0.13072E+03 AT SCF CYCLE 258 - DIIS ACTIVE - HISTORY: 258 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 56145.93 TCPU 56215.76 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8541986E-01 (RES. CHARGE 3.11E-10;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 56146.69 TCPU 56216.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 56146.70 TCPU 56216.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 56295.24 TCPU 56365.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 56296.26 TCPU 56366.28 NUMERICALLY INTEGRATED DENSITY 363.9997061274 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 56299.15 TCPU 56369.18 CYC 259 ETOT(AU) -4.260537635275E+03 DETOT 7.34E-02 tst 8.66E-06 PX 4.43E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 56316.01 TCPU 56386.06 DIIS TEST: 0.13177E+03 AT SCF CYCLE 259 - DIIS ACTIVE - HISTORY: 259 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 56335.02 TCPU 56405.09 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8535224E-01 (RES. CHARGE 2.76E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 56335.77 TCPU 56405.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 56335.79 TCPU 56405.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 56483.80 TCPU 56554.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 56484.90 TCPU 56555.17 NUMERICALLY INTEGRATED DENSITY 363.9997061084 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 56495.79 TCPU 56566.07 CYC 260 ETOT(AU) -4.260533949756E+03 DETOT 3.69E-03 tst 4.34E-06 PX 1.75E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 56511.95 TCPU 56582.25 DIIS TEST: 0.13243E+03 AT SCF CYCLE 260 - DIIS ACTIVE - HISTORY: 260 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 56532.83 TCPU 56603.16 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8532237E-01 (RES. CHARGE 0.00E+00;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 56533.67 TCPU 56604.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 56533.68 TCPU 56604.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 56720.56 TCPU 56791.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 56721.58 TCPU 56792.16 NUMERICALLY INTEGRATED DENSITY 363.9997061422 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 56725.33 TCPU 56795.91 CYC 261 ETOT(AU) -4.260349587475E+03 DETOT 1.84E-01 tst 4.45E-05 PX 2.76E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 56744.79 TCPU 56815.40 DIIS TEST: 0.13460E+03 AT SCF CYCLE 261 - DIIS ACTIVE - HISTORY: 261 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 56768.74 TCPU 56839.38 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8528312E-01 (RES. CHARGE 2.66E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 56769.73 TCPU 56840.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 56769.81 TCPU 56840.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 56963.90 TCPU 57034.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 56964.92 TCPU 57035.81 NUMERICALLY INTEGRATED DENSITY 363.9997061617 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 56967.88 TCPU 57038.78 CYC 262 ETOT(AU) -4.260336251250E+03 DETOT 1.33E-02 tst 8.60E-06 PX 9.03E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 56984.54 TCPU 57055.46 DIIS TEST: 0.13542E+03 AT SCF CYCLE 262 - DIIS ACTIVE - HISTORY: 262 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 57007.82 TCPU 57078.77 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8535832E-01 (RES. CHARGE 1.99E-13;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 57008.57 TCPU 57079.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 57008.58 TCPU 57079.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 57155.69 TCPU 57226.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 57156.74 TCPU 57227.88 NUMERICALLY INTEGRATED DENSITY 363.9997061422 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 57160.34 TCPU 57231.48 CYC 263 ETOT(AU) -4.260122492614E+03 DETOT 2.14E-01 tst 6.11E-05 PX 2.21E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 57178.71 TCPU 57249.88 DIIS TEST: 0.13779E+03 AT SCF CYCLE 263 - DIIS ACTIVE - HISTORY: 263 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 57199.90 TCPU 57271.09 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8536808E-01 (RES. CHARGE 1.87E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 57200.73 TCPU 57271.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 57200.74 TCPU 57271.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 57349.52 TCPU 57420.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 57350.53 TCPU 57421.92 NUMERICALLY INTEGRATED DENSITY 363.9997060922 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 57353.76 TCPU 57425.16 CYC 264 ETOT(AU) -4.260435054407E+03 DETOT -3.13E-01 tst 5.51E-05 PX 2.04E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 57370.60 TCPU 57442.02 DIIS TEST: 0.13761E+03 AT SCF CYCLE 264 - DIIS ACTIVE - HISTORY: 264 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 57394.33 TCPU 57465.77 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8537524E-01 (RES. CHARGE 4.92E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 57395.22 TCPU 57466.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 57395.23 TCPU 57466.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 57540.20 TCPU 57611.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 57541.22 TCPU 57612.86 NUMERICALLY INTEGRATED DENSITY 363.9997061015 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 57544.28 TCPU 57615.92 CYC 265 ETOT(AU) -4.260468721339E+03 DETOT -3.37E-02 tst 5.62E-06 PX 9.47E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 57561.60 TCPU 57633.26 DIIS TEST: 0.13787E+03 AT SCF CYCLE 265 - DIIS ACTIVE - HISTORY: 265 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 57581.93 TCPU 57653.62 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8527244E-01 (RES. CHARGE 9.18E-12;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 57582.69 TCPU 57654.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 57582.70 TCPU 57654.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 57744.83 TCPU 57816.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 57745.86 TCPU 57817.76 NUMERICALLY INTEGRATED DENSITY 363.9997060962 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 57748.70 TCPU 57820.61 CYC 266 ETOT(AU) -4.260510704650E+03 DETOT -4.20E-02 tst 4.08E-06 PX 9.73E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 57764.89 TCPU 57836.81 DIIS TEST: 0.13870E+03 AT SCF CYCLE 266 - DIIS ACTIVE - HISTORY: 266 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 57789.92 TCPU 57861.88 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8534284E-01 (RES. CHARGE 1.08E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 57790.69 TCPU 57862.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 57790.70 TCPU 57862.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 57936.21 TCPU 58008.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 57937.31 TCPU 58009.46 NUMERICALLY INTEGRATED DENSITY 363.9997060897 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 57940.42 TCPU 58012.57 CYC 267 ETOT(AU) -4.260432844478E+03 DETOT 7.79E-02 tst 2.98E-06 PX 4.67E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 57958.18 TCPU 58030.36 DIIS TEST: 0.13926E+03 AT SCF CYCLE 267 - DIIS ACTIVE - HISTORY: 267 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 57977.02 TCPU 58049.22 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8493737E-01 (RES. CHARGE 1.14E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 57977.76 TCPU 58049.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 57977.77 TCPU 58049.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 58124.89 TCPU 58197.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 58125.91 TCPU 58198.30 NUMERICALLY INTEGRATED DENSITY 363.9997060908 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 58128.84 TCPU 58201.24 CYC 268 ETOT(AU) -4.261112707671E+03 DETOT -6.80E-01 tst 4.24E-05 PX 3.69E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 58145.79 TCPU 58218.20 DIIS TEST: 0.13913E+03 AT SCF CYCLE 268 - DIIS ACTIVE - HISTORY: 268 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 58170.88 TCPU 58243.33 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8473197E-01 (RES. CHARGE 2.56E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 58171.65 TCPU 58244.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 58171.66 TCPU 58244.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 58318.84 TCPU 58391.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 58319.87 TCPU 58392.51 NUMERICALLY INTEGRATED DENSITY 363.9997061121 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 58322.79 TCPU 58395.44 CYC 269 ETOT(AU) -4.261261052234E+03 DETOT -1.48E-01 tst 9.91E-06 PX 1.23E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 58341.58 TCPU 58414.25 DIIS TEST: 0.13891E+03 AT SCF CYCLE 269 - DIIS ACTIVE - HISTORY: 269 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 58363.34 TCPU 58436.04 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8469180E-01 (RES. CHARGE 3.04E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 58364.08 TCPU 58436.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 58364.10 TCPU 58436.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 58510.98 TCPU 58583.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 58512.00 TCPU 58584.89 NUMERICALLY INTEGRATED DENSITY 363.9997061211 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 58514.93 TCPU 58587.83 CYC 270 ETOT(AU) -4.261176311998E+03 DETOT 8.47E-02 tst 1.61E-06 PX 6.31E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 58531.98 TCPU 58604.89 DIIS TEST: 0.13913E+03 AT SCF CYCLE 270 - DIIS ACTIVE - HISTORY: 270 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 58552.26 TCPU 58625.21 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8432787E-01 (RES. CHARGE 2.84E-14;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 58553.04 TCPU 58625.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 58553.05 TCPU 58625.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 58717.43 TCPU 58790.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 58718.45 TCPU 58791.61 NUMERICALLY INTEGRATED DENSITY 363.9997060151 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 58721.33 TCPU 58794.49 CYC 271 ETOT(AU) -4.261372118990E+03 DETOT -1.96E-01 tst 1.12E-04 PX 3.28E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 58739.07 TCPU 58812.26 DIIS TEST: 0.14058E+03 AT SCF CYCLE 271 - DIIS ACTIVE - HISTORY: 271 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 58761.58 TCPU 58834.79 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8435317E-01 (RES. CHARGE 4.15E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 58762.35 TCPU 58835.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 58762.36 TCPU 58835.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 58906.90 TCPU 58980.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 58907.92 TCPU 58981.33 NUMERICALLY INTEGRATED DENSITY 363.9997059679 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 58910.85 TCPU 58984.26 CYC 272 ETOT(AU) -4.261599014044E+03 DETOT -2.27E-01 tst 8.90E-06 PX 1.83E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 58928.03 TCPU 59001.46 DIIS TEST: 0.14165E+03 AT SCF CYCLE 272 - DIIS ACTIVE - HISTORY: 272 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 58950.82 TCPU 59024.28 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8437718E-01 (RES. CHARGE 3.54E-07;IT. 31) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 58951.60 TCPU 59025.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 58951.61 TCPU 59025.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 59101.82 TCPU 59175.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 59102.84 TCPU 59176.50 NUMERICALLY INTEGRATED DENSITY 363.9997059137 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 59105.76 TCPU 59179.42 CYC 273 ETOT(AU) -4.261782501730E+03 DETOT -1.83E-01 tst 1.53E-06 PX 7.85E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 59124.49 TCPU 59198.17 DIIS TEST: 0.14105E+03 AT SCF CYCLE 273 - DIIS ACTIVE - HISTORY: 273 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 59144.25 TCPU 59217.96 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8438830E-01 (RES. CHARGE 6.61E-06;IT. 26) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 59145.03 TCPU 59218.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 59145.04 TCPU 59218.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 59294.83 TCPU 59368.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 59295.84 TCPU 59369.75 NUMERICALLY INTEGRATED DENSITY 363.9997059059 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 59298.71 TCPU 59372.62 CYC 274 ETOT(AU) -4.261814615848E+03 DETOT -3.21E-02 tst 6.87E-07 PX 5.67E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 59316.06 TCPU 59389.99 DIIS TEST: 0.14100E+03 AT SCF CYCLE 274 - DIIS ACTIVE - HISTORY: 274 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 59337.23 TCPU 59411.19 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8429033E-01 (RES. CHARGE 1.14E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 59337.97 TCPU 59411.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 59337.99 TCPU 59411.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 59484.34 TCPU 59558.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 59485.36 TCPU 59559.51 NUMERICALLY INTEGRATED DENSITY 363.9997058785 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 59488.23 TCPU 59562.39 CYC 275 ETOT(AU) -4.261943391505E+03 DETOT -1.29E-01 tst 2.52E-05 PX 1.62E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 59507.85 TCPU 59582.03 DIIS TEST: 0.14123E+03 AT SCF CYCLE 275 - DIIS ACTIVE - HISTORY: 275 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 59527.78 TCPU 59601.98 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8418252E-01 (RES. CHARGE 2.41E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 59528.52 TCPU 59602.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 59528.53 TCPU 59602.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 59673.76 TCPU 59748.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 59674.78 TCPU 59749.18 NUMERICALLY INTEGRATED DENSITY 363.9997056118 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 59677.72 TCPU 59752.12 CYC 276 ETOT(AU) -4.263043488560E+03 DETOT -1.10E+00 tst 2.21E-05 PX 4.16E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 59694.26 TCPU 59768.68 DIIS TEST: 0.13929E+03 AT SCF CYCLE 276 - DIIS ACTIVE - HISTORY: 276 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 59720.84 TCPU 59795.30 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8417352E-01 (RES. CHARGE 4.60E-12;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 59721.60 TCPU 59796.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 59721.61 TCPU 59796.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 59867.30 TCPU 59941.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 59868.32 TCPU 59942.96 NUMERICALLY INTEGRATED DENSITY 363.9997056065 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 59871.23 TCPU 59945.88 CYC 277 ETOT(AU) -4.263254056005E+03 DETOT -2.11E-01 tst 1.95E-06 PX 9.82E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 59889.07 TCPU 59963.75 DIIS TEST: 0.13926E+03 AT SCF CYCLE 277 - DIIS ACTIVE - HISTORY: 277 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 59910.21 TCPU 59984.91 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8436201E-01 (RES. CHARGE 3.46E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 59911.15 TCPU 59985.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 59911.24 TCPU 59985.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 60097.65 TCPU 60172.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 60098.69 TCPU 60173.64 NUMERICALLY INTEGRATED DENSITY 363.9997056378 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 60101.64 TCPU 60176.58 CYC 278 ETOT(AU) -4.262927353974E+03 DETOT 3.27E-01 tst 3.57E-05 PX 4.83E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 60118.63 TCPU 60193.59 DIIS TEST: 0.14018E+03 AT SCF CYCLE 278 - DIIS ACTIVE - HISTORY: 278 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 60145.60 TCPU 60220.59 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8435251E-01 (RES. CHARGE 5.41E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 60146.35 TCPU 60221.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 60146.37 TCPU 60221.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 60295.29 TCPU 60370.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 60296.31 TCPU 60371.50 NUMERICALLY INTEGRATED DENSITY 363.9997056339 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 60299.26 TCPU 60374.46 CYC 279 ETOT(AU) -4.262986775557E+03 DETOT -5.94E-02 tst 4.67E-07 PX 5.57E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 60317.97 TCPU 60393.19 DIIS TEST: 0.13995E+03 AT SCF CYCLE 279 - DIIS ACTIVE - HISTORY: 279 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 60337.74 TCPU 60412.99 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8424284E-01 (RES. CHARGE 1.45E-07;IT. 33) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 60338.52 TCPU 60413.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 60338.53 TCPU 60413.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 60495.53 TCPU 60570.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 60496.54 TCPU 60572.00 NUMERICALLY INTEGRATED DENSITY 363.9997057496 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 60499.39 TCPU 60574.84 CYC 280 ETOT(AU) -4.263143191775E+03 DETOT -1.56E-01 tst 3.49E-05 PX 3.64E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 60516.29 TCPU 60591.77 DIIS TEST: 0.14133E+03 AT SCF CYCLE 280 - DIIS ACTIVE - HISTORY: 280 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 60537.55 TCPU 60613.06 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8402778E-01 (RES. CHARGE 4.49E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 60538.29 TCPU 60613.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 60538.30 TCPU 60613.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 60685.64 TCPU 60761.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 60686.66 TCPU 60762.36 NUMERICALLY INTEGRATED DENSITY 363.9997057473 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 60689.60 TCPU 60765.30 CYC 281 ETOT(AU) -4.263245159508E+03 DETOT -1.02E-01 tst 7.73E-05 PX 3.95E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 60708.63 TCPU 60784.35 DIIS TEST: 0.14335E+03 AT SCF CYCLE 281 - DIIS ACTIVE - HISTORY: 281 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 60731.48 TCPU 60807.24 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8391418E-01 (RES. CHARGE 9.38E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 60732.22 TCPU 60807.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 60732.23 TCPU 60807.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 60881.11 TCPU 60957.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 60882.13 TCPU 60958.08 NUMERICALLY INTEGRATED DENSITY 363.9997057721 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 60885.01 TCPU 60960.97 CYC 282 ETOT(AU) -4.262912781030E+03 DETOT 3.32E-01 tst 1.51E-05 PX 1.14E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 60904.77 TCPU 60980.75 DIIS TEST: 0.14521E+03 AT SCF CYCLE 282 - DIIS ACTIVE - HISTORY: 282 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 60924.69 TCPU 61000.69 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8330943E-01 (RES. CHARGE 5.68E-14;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 60925.43 TCPU 61001.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 60925.45 TCPU 61001.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 61073.89 TCPU 61150.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 61074.91 TCPU 61151.11 NUMERICALLY INTEGRATED DENSITY 363.9997057905 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 61077.76 TCPU 61153.96 CYC 283 ETOT(AU) -4.262933916847E+03 DETOT -2.11E-02 tst 7.53E-05 PX 2.91E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 61095.97 TCPU 61172.19 DIIS TEST: 0.14746E+03 AT SCF CYCLE 283 - DIIS ACTIVE - HISTORY: 283 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 61118.02 TCPU 61194.27 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8270145E-01 (RES. CHARGE 1.35E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 61118.77 TCPU 61195.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 61118.78 TCPU 61195.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 61309.82 TCPU 61386.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 61310.84 TCPU 61387.29 NUMERICALLY INTEGRATED DENSITY 363.9997056558 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 61313.77 TCPU 61390.22 CYC 284 ETOT(AU) -4.263054992217E+03 DETOT -1.21E-01 tst 1.37E-04 PX 1.99E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 61331.94 TCPU 61408.41 DIIS TEST: 0.14981E+03 AT SCF CYCLE 284 - DIIS ACTIVE - HISTORY: 284 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 61355.08 TCPU 61431.57 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8311370E-01 (RES. CHARGE 7.47E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 61355.85 TCPU 61432.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 61355.86 TCPU 61432.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 61555.03 TCPU 61631.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 61556.05 TCPU 61632.75 NUMERICALLY INTEGRATED DENSITY 363.9997057525 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 61560.37 TCPU 61637.08 CYC 285 ETOT(AU) -4.263418675051E+03 DETOT -3.64E-01 tst 1.55E-04 PX 6.65E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 61579.06 TCPU 61655.79 DIIS TEST: 0.14957E+03 AT SCF CYCLE 285 - DIIS ACTIVE - HISTORY: 285 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 61599.69 TCPU 61676.44 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8295618E-01 (RES. CHARGE 7.11E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 61600.63 TCPU 61677.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 61600.71 TCPU 61677.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 61781.86 TCPU 61858.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 61782.90 TCPU 61859.84 NUMERICALLY INTEGRATED DENSITY 363.9997057492 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 61785.86 TCPU 61862.81 CYC 286 ETOT(AU) -4.263072013990E+03 DETOT 3.47E-01 tst 1.91E-05 PX 1.38E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 61804.45 TCPU 61881.41 DIIS TEST: 0.15142E+03 AT SCF CYCLE 286 - DIIS ACTIVE - HISTORY: 286 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 61829.44 TCPU 61906.43 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8293893E-01 (RES. CHARGE 1.30E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 61830.17 TCPU 61907.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 61830.18 TCPU 61907.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 61989.69 TCPU 62066.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 61990.70 TCPU 62067.86 NUMERICALLY INTEGRATED DENSITY 363.9997057303 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 61993.61 TCPU 62070.77 CYC 287 ETOT(AU) -4.263028226317E+03 DETOT 4.38E-02 tst 2.64E-06 PX 5.76E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 62013.03 TCPU 62090.22 DIIS TEST: 0.15194E+03 AT SCF CYCLE 287 - DIIS ACTIVE - HISTORY: 287 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 62030.84 TCPU 62108.04 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8277874E-01 (RES. CHARGE 5.68E-14;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 62031.58 TCPU 62108.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 62031.59 TCPU 62108.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 62180.66 TCPU 62258.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 62181.68 TCPU 62259.04 NUMERICALLY INTEGRATED DENSITY 363.9997057318 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 62184.52 TCPU 62261.88 CYC 288 ETOT(AU) -4.263045128198E+03 DETOT -1.69E-02 tst 4.70E-06 PX 2.18E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 62202.91 TCPU 62280.29 DIIS TEST: 0.15204E+03 AT SCF CYCLE 288 - DIIS ACTIVE - HISTORY: 288 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 62224.59 TCPU 62301.99 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8247327E-01 (RES. CHARGE 7.36E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 62225.39 TCPU 62302.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 62225.40 TCPU 62302.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 62549.78 TCPU 62627.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 62550.89 TCPU 62628.64 NUMERICALLY INTEGRATED DENSITY 363.9997056575 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 62561.63 TCPU 62639.40 CYC 289 ETOT(AU) -4.263317116621E+03 DETOT -2.72E-01 tst 3.44E-05 PX 3.09E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 62581.03 TCPU 62658.81 DIIS TEST: 0.15269E+03 AT SCF CYCLE 289 - DIIS ACTIVE - HISTORY: 289 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 62604.44 TCPU 62682.25 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8247317E-01 (RES. CHARGE 8.53E-12;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 62605.41 TCPU 62683.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 62605.50 TCPU 62683.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 62811.06 TCPU 62889.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 62812.08 TCPU 62890.10 NUMERICALLY INTEGRATED DENSITY 363.9997056361 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 62814.97 TCPU 62893.00 CYC 290 ETOT(AU) -4.263230425839E+03 DETOT 8.67E-02 tst 9.66E-06 PX 1.40E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 62833.64 TCPU 62911.69 DIIS TEST: 0.15356E+03 AT SCF CYCLE 290 - DIIS ACTIVE - HISTORY: 290 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 62855.86 TCPU 62933.93 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8239447E-01 (RES. CHARGE 3.20E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 62856.80 TCPU 62934.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 62856.89 TCPU 62934.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 63184.10 TCPU 63262.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 63185.20 TCPU 63263.63 NUMERICALLY INTEGRATED DENSITY 363.9997056163 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 63188.17 TCPU 63266.59 CYC 291 ETOT(AU) -4.263142161611E+03 DETOT 8.83E-02 tst 1.04E-05 PX 1.07E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 63207.86 TCPU 63286.30 DIIS TEST: 0.15434E+03 AT SCF CYCLE 291 - DIIS ACTIVE - HISTORY: 291 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 63229.95 TCPU 63308.41 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8240125E-01 (RES. CHARGE 9.38E-13;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 63230.71 TCPU 63309.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 63230.72 TCPU 63309.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 63469.10 TCPU 63547.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 63470.21 TCPU 63548.92 NUMERICALLY INTEGRATED DENSITY 363.9997056436 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 63479.89 TCPU 63558.62 CYC 292 ETOT(AU) -4.263447511555E+03 DETOT -3.05E-01 tst 3.50E-05 PX 2.44E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 63498.54 TCPU 63577.28 DIIS TEST: 0.15310E+03 AT SCF CYCLE 292 - DIIS ACTIVE - HISTORY: 292 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 63520.32 TCPU 63599.08 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8202527E-01 (RES. CHARGE 3.27E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 63521.13 TCPU 63599.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 63521.14 TCPU 63599.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 63761.62 TCPU 63840.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 63762.64 TCPU 63841.66 NUMERICALLY INTEGRATED DENSITY 363.9997053743 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 63767.17 TCPU 63846.20 CYC 293 ETOT(AU) -4.263745287923E+03 DETOT -2.98E-01 tst 4.30E-05 PX 4.69E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 63787.92 TCPU 63866.97 DIIS TEST: 0.15309E+03 AT SCF CYCLE 293 - DIIS ACTIVE - HISTORY: 293 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 63811.80 TCPU 63890.87 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8190168E-01 (RES. CHARGE 3.34E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 63812.56 TCPU 63891.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 63812.57 TCPU 63891.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 63976.06 TCPU 64055.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 63977.17 TCPU 64056.41 NUMERICALLY INTEGRATED DENSITY 363.9997052815 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 63988.01 TCPU 64067.27 CYC 294 ETOT(AU) -4.264061391609E+03 DETOT -3.16E-01 tst 1.41E-05 PX 2.63E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 64007.13 TCPU 64086.41 DIIS TEST: 0.15313E+03 AT SCF CYCLE 294 - DIIS ACTIVE - HISTORY: 294 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 64029.14 TCPU 64108.45 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8182096E-01 (RES. CHARGE 1.56E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 64030.09 TCPU 64109.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 64030.17 TCPU 64109.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 64286.60 TCPU 64366.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 64287.62 TCPU 64367.20 NUMERICALLY INTEGRATED DENSITY 363.9997052947 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 64290.64 TCPU 64370.22 CYC 295 ETOT(AU) -4.263873886567E+03 DETOT 1.88E-01 tst 1.72E-05 PX 2.13E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 64310.77 TCPU 64390.38 DIIS TEST: 0.15324E+03 AT SCF CYCLE 295 - DIIS ACTIVE - HISTORY: 295 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 64333.34 TCPU 64412.96 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8189110E-01 (RES. CHARGE 1.48E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 64334.08 TCPU 64413.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 64334.09 TCPU 64413.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 64483.99 TCPU 64563.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 64485.09 TCPU 64564.88 NUMERICALLY INTEGRATED DENSITY 363.9997052577 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 64490.02 TCPU 64569.81 CYC 296 ETOT(AU) -4.264192160795E+03 DETOT -3.18E-01 tst 1.22E-04 PX 3.04E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 64509.46 TCPU 64589.27 DIIS TEST: 0.15179E+03 AT SCF CYCLE 296 - DIIS ACTIVE - HISTORY: 296 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 64527.89 TCPU 64607.72 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8227690E-01 (RES. CHARGE 1.41E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 64528.63 TCPU 64608.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 64528.64 TCPU 64608.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 64678.68 TCPU 64758.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 64679.72 TCPU 64759.70 NUMERICALLY INTEGRATED DENSITY 363.9997053369 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 64682.66 TCPU 64762.65 CYC 297 ETOT(AU) -4.265242930509E+03 DETOT -1.05E+00 tst 1.89E-04 PX 1.15E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 64702.25 TCPU 64782.26 DIIS TEST: 0.14842E+03 AT SCF CYCLE 297 - DIIS ACTIVE - HISTORY: 297 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 64731.06 TCPU 64811.10 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8229162E-01 (RES. CHARGE 2.44E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 64731.82 TCPU 64811.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 64731.84 TCPU 64811.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 64879.05 TCPU 64959.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 64880.07 TCPU 64960.26 NUMERICALLY INTEGRATED DENSITY 363.9997053192 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 64882.94 TCPU 64963.13 CYC 298 ETOT(AU) -4.265439691657E+03 DETOT -1.97E-01 tst 3.26E-06 PX 2.23E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 64903.23 TCPU 64983.44 DIIS TEST: 0.14807E+03 AT SCF CYCLE 298 - DIIS ACTIVE - HISTORY: 298 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 64924.60 TCPU 65004.84 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8251483E-01 (RES. CHARGE 3.81E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 64925.54 TCPU 65005.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 64925.63 TCPU 65005.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 65093.84 TCPU 65174.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 65094.95 TCPU 65175.36 NUMERICALLY INTEGRATED DENSITY 363.9997052103 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 65105.91 TCPU 65186.34 CYC 299 ETOT(AU) -4.266078440208E+03 DETOT -6.39E-01 tst 3.61E-05 PX 4.78E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 65126.78 TCPU 65207.23 DIIS TEST: 0.14516E+03 AT SCF CYCLE 299 - DIIS ACTIVE - HISTORY: 299 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 65148.73 TCPU 65229.21 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8182650E-01 (RES. CHARGE 3.41E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 65149.51 TCPU 65229.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 65149.52 TCPU 65230.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 65327.75 TCPU 65408.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 65328.77 TCPU 65409.43 NUMERICALLY INTEGRATED DENSITY 363.9997051397 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 65335.22 TCPU 65415.89 CYC 300 ETOT(AU) -4.265608310822E+03 DETOT 4.70E-01 tst 2.80E-04 PX 5.14E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 65354.04 TCPU 65434.73 DIIS TEST: 0.14995E+03 AT SCF CYCLE 300 - DIIS ACTIVE - HISTORY: 300 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 65378.81 TCPU 65459.53 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8168416E-01 (RES. CHARGE 2.87E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 65379.56 TCPU 65460.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 65379.57 TCPU 65460.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 65528.14 TCPU 65609.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 65529.16 TCPU 65610.03 NUMERICALLY INTEGRATED DENSITY 363.9997050099 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 65532.15 TCPU 65613.02 CYC 301 ETOT(AU) -4.266022429062E+03 DETOT -4.14E-01 tst 1.48E-05 PX 3.49E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 65552.08 TCPU 65632.97 DIIS TEST: 0.14857E+03 AT SCF CYCLE 301 - DIIS ACTIVE - HISTORY: 301 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 65575.63 TCPU 65656.55 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8164211E-01 (RES. CHARGE 4.77E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 65576.58 TCPU 65657.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 65576.67 TCPU 65657.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 65727.43 TCPU 65808.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 65728.53 TCPU 65809.61 NUMERICALLY INTEGRATED DENSITY 363.9997048771 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 65739.67 TCPU 65820.76 CYC 302 ETOT(AU) -4.266986266287E+03 DETOT -9.64E-01 tst 1.85E-05 PX 9.07E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 65759.95 TCPU 65841.06 DIIS TEST: 0.14645E+03 AT SCF CYCLE 302 - DIIS ACTIVE - HISTORY: 302 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 65784.28 TCPU 65865.42 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8155914E-01 (RES. CHARGE 1.15E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 65785.21 TCPU 65866.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 65785.30 TCPU 65866.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 65990.59 TCPU 66071.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 65991.60 TCPU 66072.96 NUMERICALLY INTEGRATED DENSITY 363.9997047346 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 65994.50 TCPU 66075.86 CYC 303 ETOT(AU) -4.267396798213E+03 DETOT -4.11E-01 tst 2.06E-05 PX 5.27E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 66015.09 TCPU 66096.47 DIIS TEST: 0.14443E+03 AT SCF CYCLE 303 - DIIS ACTIVE - HISTORY: 303 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 66039.53 TCPU 66120.93 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8151082E-01 (RES. CHARGE 3.01E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 66040.29 TCPU 66121.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 66040.31 TCPU 66121.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 66187.60 TCPU 66269.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 66188.62 TCPU 66270.17 NUMERICALLY INTEGRATED DENSITY 363.9997047250 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 66191.48 TCPU 66273.04 CYC 304 ETOT(AU) -4.267385499782E+03 DETOT 1.13E-02 tst 1.62E-06 PX 2.06E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 66214.33 TCPU 66295.91 DIIS TEST: 0.14460E+03 AT SCF CYCLE 304 - DIIS ACTIVE - HISTORY: 304 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 66234.32 TCPU 66315.93 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8138570E-01 (RES. CHARGE 2.56E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 66235.07 TCPU 66316.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 66235.08 TCPU 66316.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 66392.99 TCPU 66474.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 66394.01 TCPU 66475.78 NUMERICALLY INTEGRATED DENSITY 363.9997046833 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 66396.93 TCPU 66478.71 CYC 305 ETOT(AU) -4.267676190966E+03 DETOT -2.91E-01 tst 1.66E-05 PX 4.33E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 66421.52 TCPU 66503.32 DIIS TEST: 0.14502E+03 AT SCF CYCLE 305 - DIIS ACTIVE - HISTORY: 305 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 66443.56 TCPU 66525.39 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8173832E-01 (RES. CHARGE 3.21E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 66444.30 TCPU 66526.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 66444.31 TCPU 66526.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 66731.16 TCPU 66813.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 66732.27 TCPU 66814.40 NUMERICALLY INTEGRATED DENSITY 363.9997046936 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 66743.20 TCPU 66825.35 CYC 306 ETOT(AU) -4.268237263752E+03 DETOT -5.61E-01 tst 7.62E-05 PX 5.38E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 66764.96 TCPU 66847.13 DIIS TEST: 0.14352E+03 AT SCF CYCLE 306 - DIIS ACTIVE - HISTORY: 306 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 66784.08 TCPU 66866.27 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8146181E-01 (RES. CHARGE 5.66E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 66785.03 TCPU 66867.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 66785.12 TCPU 66867.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 67051.95 TCPU 67134.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 67052.97 TCPU 67135.45 NUMERICALLY INTEGRATED DENSITY 363.9997045791 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 67055.94 TCPU 67138.42 CYC 307 ETOT(AU) -4.268453131906E+03 DETOT -2.16E-01 tst 6.15E-05 PX 6.65E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 67081.93 TCPU 67164.44 DIIS TEST: 0.14367E+03 AT SCF CYCLE 307 - DIIS ACTIVE - HISTORY: 307 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 67105.68 TCPU 67188.22 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8173817E-01 (RES. CHARGE 2.97E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 67106.58 TCPU 67189.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 67106.59 TCPU 67189.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 67386.72 TCPU 67469.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 67387.74 TCPU 67470.65 NUMERICALLY INTEGRATED DENSITY 363.9997046935 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 67390.65 TCPU 67473.56 CYC 308 ETOT(AU) -4.268347904085E+03 DETOT 1.05E-01 tst 4.23E-05 PX 6.88E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 67412.88 TCPU 67495.82 DIIS TEST: 0.14475E+03 AT SCF CYCLE 308 - DIIS ACTIVE - HISTORY: 308 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 67434.79 TCPU 67517.76 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8184916E-01 (RES. CHARGE 6.85E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 67435.74 TCPU 67518.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 67435.83 TCPU 67518.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 67748.64 TCPU 67832.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 67749.75 TCPU 67833.13 NUMERICALLY INTEGRATED DENSITY 363.9997047369 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 67760.71 TCPU 67844.11 CYC 309 ETOT(AU) -4.268576849423E+03 DETOT -2.29E-01 tst 5.03E-06 PX 2.43E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 67786.82 TCPU 67870.25 DIIS TEST: 0.14466E+03 AT SCF CYCLE 309 - DIIS ACTIVE - HISTORY: 309 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 67807.92 TCPU 67891.38 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8166964E-01 (RES. CHARGE 2.84E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 67808.90 TCPU 67892.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 67808.98 TCPU 67892.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 68049.77 TCPU 68133.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 68050.88 TCPU 68134.65 NUMERICALLY INTEGRATED DENSITY 363.9997044985 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 68061.62 TCPU 68144.52 CYC 310 ETOT(AU) -4.269121442753E+03 DETOT -5.45E-01 tst 3.27E-05 PX 3.49E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 68106.04 TCPU 68189.00 DIIS TEST: 0.14376E+03 AT SCF CYCLE 310 - DIIS ACTIVE - HISTORY: 310 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 68127.06 TCPU 68210.04 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8171948E-01 (RES. CHARGE 2.84E-14;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 68128.89 TCPU 68211.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 68128.99 TCPU 68211.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 68301.20 TCPU 68384.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 68302.31 TCPU 68385.51 NUMERICALLY INTEGRATED DENSITY 363.9997044846 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 68313.21 TCPU 68396.44 CYC 311 ETOT(AU) -4.271247310440E+03 DETOT -2.13E+00 tst 5.57E-05 PX 8.26E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 68376.05 TCPU 68459.36 DIIS TEST: 0.14135E+03 AT SCF CYCLE 311 - DIIS ACTIVE - HISTORY: 311 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 68400.87 TCPU 68484.20 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8175001E-01 (RES. CHARGE 1.37E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 68402.85 TCPU 68486.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 68402.94 TCPU 68486.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 68606.75 TCPU 68690.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 68607.85 TCPU 68691.46 NUMERICALLY INTEGRATED DENSITY 363.9997044830 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 68612.50 TCPU 68695.96 CYC 312 ETOT(AU) -4.271736084519E+03 DETOT -4.89E-01 tst 7.56E-06 PX 1.55E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 68691.12 TCPU 68774.68 DIIS TEST: 0.14092E+03 AT SCF CYCLE 312 - DIIS ACTIVE - HISTORY: 312 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 68711.86 TCPU 68795.44 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8159275E-01 (RES. CHARGE 5.83E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 68713.09 TCPU 68796.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 68713.17 TCPU 68796.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 68888.96 TCPU 68972.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 68889.98 TCPU 68973.80 NUMERICALLY INTEGRATED DENSITY 363.9997046033 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 68893.33 TCPU 68977.15 CYC 313 ETOT(AU) -4.272473560439E+03 DETOT -7.37E-01 tst 1.44E-05 PX 5.10E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 68919.51 TCPU 69003.37 DIIS TEST: 0.14090E+03 AT SCF CYCLE 313 - DIIS ACTIVE - HISTORY: 313 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 68947.50 TCPU 69031.39 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8167384E-01 (RES. CHARGE 1.31E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 68948.29 TCPU 69032.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 68948.30 TCPU 69032.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 69113.13 TCPU 69197.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 69114.16 TCPU 69198.26 NUMERICALLY INTEGRATED DENSITY 363.9997046179 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 69117.00 TCPU 69201.11 CYC 314 ETOT(AU) -4.272646444730E+03 DETOT -1.73E-01 tst 1.91E-06 PX 5.36E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 69142.33 TCPU 69226.47 DIIS TEST: 0.14068E+03 AT SCF CYCLE 314 - DIIS ACTIVE - HISTORY: 314 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 69165.15 TCPU 69249.32 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8168882E-01 (RES. CHARGE 4.26E-13;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 69165.94 TCPU 69250.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 69165.96 TCPU 69250.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 69311.85 TCPU 69396.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 69312.87 TCPU 69397.22 NUMERICALLY INTEGRATED DENSITY 363.9997046081 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 69315.78 TCPU 69400.14 CYC 315 ETOT(AU) -4.272646496015E+03 DETOT -5.13E-05 tst 2.50E-07 PX 2.91E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 69341.66 TCPU 69426.05 DIIS TEST: 0.14067E+03 AT SCF CYCLE 315 - DIIS ACTIVE - HISTORY: 315 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 69362.51 TCPU 69446.92 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8171083E-01 (RES. CHARGE 1.84E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 69363.44 TCPU 69447.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 69363.45 TCPU 69447.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 69514.58 TCPU 69599.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 69515.60 TCPU 69600.21 NUMERICALLY INTEGRATED DENSITY 363.9997047098 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 69518.48 TCPU 69603.09 CYC 316 ETOT(AU) -4.272756564346E+03 DETOT -1.10E-01 tst 2.41E-05 PX 2.04E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 69541.82 TCPU 69626.47 DIIS TEST: 0.14056E+03 AT SCF CYCLE 316 - DIIS ACTIVE - HISTORY: 316 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 69561.09 TCPU 69645.76 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8098080E-01 (RES. CHARGE 1.14E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 69562.04 TCPU 69646.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 69562.05 TCPU 69646.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 69719.75 TCPU 69804.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 69720.76 TCPU 69805.64 NUMERICALLY INTEGRATED DENSITY 363.9997045693 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 69723.73 TCPU 69808.62 CYC 317 ETOT(AU) -4.272076894941E+03 DETOT 6.80E-01 tst 2.78E-04 PX 5.37E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 69750.16 TCPU 69835.08 DIIS TEST: 0.14295E+03 AT SCF CYCLE 317 - DIIS ACTIVE - HISTORY: 317 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 69778.83 TCPU 69863.79 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8098909E-01 (RES. CHARGE 4.32E-12;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 69779.65 TCPU 69864.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 69779.66 TCPU 69864.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 70005.83 TCPU 70091.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 70006.93 TCPU 70092.18 NUMERICALLY INTEGRATED DENSITY 363.9997045561 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 70017.70 TCPU 70102.96 CYC 318 ETOT(AU) -4.271920589128E+03 DETOT 1.56E-01 tst 1.04E-06 PX 1.04E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 70042.60 TCPU 70127.90 DIIS TEST: 0.14297E+03 AT SCF CYCLE 318 - DIIS ACTIVE - HISTORY: 318 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 70063.81 TCPU 70149.13 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8105833E-01 (RES. CHARGE 1.20E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 70064.56 TCPU 70149.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 70064.57 TCPU 70149.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 70325.45 TCPU 70411.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 70326.56 TCPU 70412.22 NUMERICALLY INTEGRATED DENSITY 363.9997045409 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 70331.62 TCPU 70417.30 CYC 319 ETOT(AU) -4.272248814697E+03 DETOT -3.28E-01 tst 1.21E-05 PX 1.12E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 70357.18 TCPU 70442.89 DIIS TEST: 0.14241E+03 AT SCF CYCLE 319 - DIIS ACTIVE - HISTORY: 319 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 70380.35 TCPU 70466.09 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8070386E-01 (RES. CHARGE 1.71E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 70381.14 TCPU 70466.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 70381.15 TCPU 70466.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 70529.52 TCPU 70615.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 70530.54 TCPU 70616.47 NUMERICALLY INTEGRATED DENSITY 363.9997044188 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 70533.68 TCPU 70619.61 CYC 320 ETOT(AU) -4.272399134757E+03 DETOT -1.50E-01 tst 6.59E-06 PX 4.48E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 70563.28 TCPU 70649.25 DIIS TEST: 0.14183E+03 AT SCF CYCLE 320 - DIIS ACTIVE - HISTORY: 320 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 70588.38 TCPU 70674.39 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8060800E-01 (RES. CHARGE 2.27E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 70589.74 TCPU 70675.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 70589.82 TCPU 70675.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 70745.85 TCPU 70832.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 70746.87 TCPU 70833.08 NUMERICALLY INTEGRATED DENSITY 363.9997043957 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 70749.75 TCPU 70835.97 CYC 321 ETOT(AU) -4.272534046624E+03 DETOT -1.35E-01 tst 2.92E-06 PX 1.64E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 70784.64 TCPU 70870.90 DIIS TEST: 0.14205E+03 AT SCF CYCLE 321 - DIIS ACTIVE - HISTORY: 321 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 70806.60 TCPU 70892.88 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8064467E-01 (RES. CHARGE 3.41E-13;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 70807.89 TCPU 70894.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 70807.91 TCPU 70894.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 71077.00 TCPU 71163.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 71078.02 TCPU 71164.66 NUMERICALLY INTEGRATED DENSITY 363.9997043783 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 71080.90 TCPU 71167.54 CYC 322 ETOT(AU) -4.272983335613E+03 DETOT -4.49E-01 tst 1.93E-06 PX 1.90E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 71112.43 TCPU 71199.12 DIIS TEST: 0.14215E+03 AT SCF CYCLE 322 - DIIS ACTIVE - HISTORY: 322 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 71130.93 TCPU 71217.63 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8054352E-01 (RES. CHARGE 5.36E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 71132.37 TCPU 71219.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 71132.45 TCPU 71219.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 71336.86 TCPU 71423.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 71337.97 TCPU 71424.94 NUMERICALLY INTEGRATED DENSITY 363.9997042675 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 71348.79 TCPU 71435.78 CYC 323 ETOT(AU) -4.272717636571E+03 DETOT 2.66E-01 tst 1.12E-05 PX 5.85E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 71374.71 TCPU 71461.73 DIIS TEST: 0.14313E+03 AT SCF CYCLE 323 - DIIS ACTIVE - HISTORY: 323 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 71400.34 TCPU 71487.39 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8048237E-01 (RES. CHARGE 3.69E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 71401.10 TCPU 71488.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 71401.11 TCPU 71488.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 71559.57 TCPU 71646.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 71560.58 TCPU 71647.85 NUMERICALLY INTEGRATED DENSITY 363.9997042810 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 71563.53 TCPU 71650.80 CYC 324 ETOT(AU) -4.272551107518E+03 DETOT 1.67E-01 tst 5.06E-06 PX 2.09E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 71584.88 TCPU 71672.17 DIIS TEST: 0.14380E+03 AT SCF CYCLE 324 - DIIS ACTIVE - HISTORY: 324 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 71607.76 TCPU 71695.09 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8046856E-01 (RES. CHARGE 4.83E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 71608.51 TCPU 71695.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 71608.52 TCPU 71695.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 71820.35 TCPU 71907.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 71821.45 TCPU 71909.06 NUMERICALLY INTEGRATED DENSITY 363.9997042460 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 71832.18 TCPU 71919.80 CYC 325 ETOT(AU) -4.272543272215E+03 DETOT 7.84E-03 tst 3.26E-06 PX 2.21E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 71853.52 TCPU 71941.16 DIIS TEST: 0.14396E+03 AT SCF CYCLE 325 - DIIS ACTIVE - HISTORY: 325 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 71874.83 TCPU 71962.50 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8059455E-01 (RES. CHARGE 7.97E-06;IT. 27) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 71875.78 TCPU 71963.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 71875.86 TCPU 71963.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 72046.16 TCPU 72134.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 72047.18 TCPU 72135.07 NUMERICALLY INTEGRATED DENSITY 363.9997039909 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 72050.13 TCPU 72138.03 CYC 326 ETOT(AU) -4.274041918761E+03 DETOT -1.50E+00 tst 6.01E-05 PX 8.28E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 72070.86 TCPU 72158.79 DIIS TEST: 0.14150E+03 AT SCF CYCLE 326 - DIIS ACTIVE - HISTORY: 326 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 72100.25 TCPU 72188.22 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8058634E-01 (RES. CHARGE 2.66E-06;IT. 28) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 72101.03 TCPU 72188.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 72101.04 TCPU 72189.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 72247.61 TCPU 72335.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 72248.63 TCPU 72336.78 NUMERICALLY INTEGRATED DENSITY 363.9997039796 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 72251.54 TCPU 72339.70 CYC 327 ETOT(AU) -4.274285270401E+03 DETOT -2.43E-01 tst 4.82E-06 PX 6.91E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 72273.24 TCPU 72361.43 DIIS TEST: 0.14143E+03 AT SCF CYCLE 327 - DIIS ACTIVE - HISTORY: 327 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 72294.14 TCPU 72382.36 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8052633E-01 (RES. CHARGE 1.22E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 72294.93 TCPU 72383.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 72294.94 TCPU 72383.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 72442.18 TCPU 72530.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 72443.21 TCPU 72531.62 NUMERICALLY INTEGRATED DENSITY 363.9997039617 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 72446.15 TCPU 72534.56 CYC 328 ETOT(AU) -4.274472673281E+03 DETOT -1.87E-01 tst 1.69E-06 PX 2.61E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 72468.46 TCPU 72556.90 DIIS TEST: 0.14161E+03 AT SCF CYCLE 328 - DIIS ACTIVE - HISTORY: 328 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 72492.11 TCPU 72580.58 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7999987E-01 (RES. CHARGE 3.89E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 72492.99 TCPU 72581.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 72493.00 TCPU 72581.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 72637.38 TCPU 72726.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 72638.40 TCPU 72727.06 NUMERICALLY INTEGRATED DENSITY 363.9997039833 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 72641.53 TCPU 72730.19 CYC 329 ETOT(AU) -4.275166933512E+03 DETOT -6.94E-01 tst 4.75E-05 PX 9.20E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 72662.65 TCPU 72751.34 DIIS TEST: 0.14129E+03 AT SCF CYCLE 329 - DIIS ACTIVE - HISTORY: 329 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 72684.75 TCPU 72773.47 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7985462E-01 (RES. CHARGE 2.84E-14;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 72685.50 TCPU 72774.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 72685.52 TCPU 72774.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 72831.73 TCPU 72920.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 72832.75 TCPU 72921.66 NUMERICALLY INTEGRATED DENSITY 363.9997038847 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 72835.63 TCPU 72924.55 CYC 330 ETOT(AU) -4.276417696119E+03 DETOT -1.25E+00 tst 3.90E-05 PX 1.53E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 72857.24 TCPU 72946.18 DIIS TEST: 0.13891E+03 AT SCF CYCLE 330 - DIIS ACTIVE - HISTORY: 330 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 72880.27 TCPU 72969.24 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8009782E-01 (RES. CHARGE 8.05E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 72881.02 TCPU 72970.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 72881.04 TCPU 72970.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 73027.91 TCPU 73117.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 73028.92 TCPU 73118.09 NUMERICALLY INTEGRATED DENSITY 363.9997040348 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 73031.79 TCPU 73120.95 CYC 331 ETOT(AU) -4.276676710780E+03 DETOT -2.59E-01 tst 4.42E-05 PX 3.19E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 73054.45 TCPU 73143.65 DIIS TEST: 0.13889E+03 AT SCF CYCLE 331 - DIIS ACTIVE - HISTORY: 331 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 73075.20 TCPU 73164.43 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7929362E-01 (RES. CHARGE 0.00E+00;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 73076.02 TCPU 73165.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 73076.03 TCPU 73165.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 73223.26 TCPU 73312.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 73224.28 TCPU 73313.70 NUMERICALLY INTEGRATED DENSITY 363.9997037763 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 73227.21 TCPU 73316.63 CYC 332 ETOT(AU) -4.277370934041E+03 DETOT -6.94E-01 tst 2.81E-04 PX 1.02E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 73247.81 TCPU 73337.26 DIIS TEST: 0.13911E+03 AT SCF CYCLE 332 - DIIS ACTIVE - HISTORY: 332 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 73273.40 TCPU 73362.88 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7933167E-01 (RES. CHARGE 7.19E-07;IT. 47) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 73274.16 TCPU 73363.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 73274.17 TCPU 73363.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 73421.80 TCPU 73511.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 73422.81 TCPU 73512.49 NUMERICALLY INTEGRATED DENSITY 363.9997037126 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 73425.67 TCPU 73515.35 CYC 333 ETOT(AU) -4.277771853888E+03 DETOT -4.01E-01 tst 2.47E-05 PX 3.03E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 73447.86 TCPU 73537.56 DIIS TEST: 0.13825E+03 AT SCF CYCLE 333 - DIIS ACTIVE - HISTORY: 333 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 73468.72 TCPU 73558.45 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7941087E-01 (RES. CHARGE 2.53E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 73469.48 TCPU 73559.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 73469.49 TCPU 73559.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 73617.66 TCPU 73707.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 73618.68 TCPU 73708.61 NUMERICALLY INTEGRATED DENSITY 363.9997037945 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 73622.95 TCPU 73712.88 CYC 334 ETOT(AU) -4.277554955144E+03 DETOT 2.17E-01 tst 1.15E-05 PX 3.80E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 73644.09 TCPU 73734.05 DIIS TEST: 0.13789E+03 AT SCF CYCLE 334 - DIIS ACTIVE - HISTORY: 334 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 73665.25 TCPU 73755.24 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7939152E-01 (RES. CHARGE 9.44E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 73666.00 TCPU 73755.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 73666.01 TCPU 73756.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 73835.41 TCPU 73925.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 73836.45 TCPU 73926.66 NUMERICALLY INTEGRATED DENSITY 363.9997040323 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 73839.32 TCPU 73929.54 CYC 335 ETOT(AU) -4.277536197882E+03 DETOT 1.88E-02 tst 5.26E-05 PX 5.21E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 73862.26 TCPU 73952.50 DIIS TEST: 0.13774E+03 AT SCF CYCLE 335 - DIIS ACTIVE - HISTORY: 335 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 73886.25 TCPU 73976.52 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7958811E-01 (RES. CHARGE 3.41E-13;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 73887.01 TCPU 73977.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 73887.02 TCPU 73977.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 74035.75 TCPU 74126.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 74036.77 TCPU 74127.24 NUMERICALLY INTEGRATED DENSITY 363.9997040838 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 74039.67 TCPU 74130.14 CYC 336 ETOT(AU) -4.277547257726E+03 DETOT -1.11E-02 tst 1.40E-05 PX 1.16E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 74061.17 TCPU 74151.67 DIIS TEST: 0.13672E+03 AT SCF CYCLE 336 - DIIS ACTIVE - HISTORY: 336 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 74080.90 TCPU 74171.42 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7945489E-01 (RES. CHARGE 1.83E-08;IT. 31) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 74081.66 TCPU 74172.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 74081.67 TCPU 74172.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 74230.94 TCPU 74321.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 74231.96 TCPU 74322.68 NUMERICALLY INTEGRATED DENSITY 363.9997043703 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 74234.87 TCPU 74325.60 CYC 337 ETOT(AU) -4.276466520170E+03 DETOT 1.08E+00 tst 9.35E-05 PX 5.92E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 74257.39 TCPU 74348.14 DIIS TEST: 0.13810E+03 AT SCF CYCLE 337 - DIIS ACTIVE - HISTORY: 337 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 74279.53 TCPU 74370.31 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7942573E-01 (RES. CHARGE 1.34E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 74280.27 TCPU 74371.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 74280.28 TCPU 74371.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 74430.04 TCPU 74521.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 74431.06 TCPU 74522.03 NUMERICALLY INTEGRATED DENSITY 363.9997043486 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 74433.96 TCPU 74524.95 CYC 338 ETOT(AU) -4.276464773944E+03 DETOT 1.75E-03 tst 2.27E-05 PX 2.80E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 74457.28 TCPU 74548.29 DIIS TEST: 0.13675E+03 AT SCF CYCLE 338 - DIIS ACTIVE - HISTORY: 338 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 74480.11 TCPU 74571.15 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7939091E-01 (RES. CHARGE 7.93E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 74480.85 TCPU 74571.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 74480.86 TCPU 74571.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 74629.96 TCPU 74721.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 74630.98 TCPU 74722.21 NUMERICALLY INTEGRATED DENSITY 363.9997044057 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 74633.87 TCPU 74725.11 CYC 339 ETOT(AU) -4.276343089622E+03 DETOT 1.22E-01 tst 3.61E-06 PX 1.47E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 74656.25 TCPU 74747.51 DIIS TEST: 0.13683E+03 AT SCF CYCLE 339 - DIIS ACTIVE - HISTORY: 339 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 74677.59 TCPU 74768.88 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7944538E-01 (RES. CHARGE 1.71E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 74678.33 TCPU 74769.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 74678.35 TCPU 74769.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 74826.73 TCPU 74918.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 74827.75 TCPU 74919.24 NUMERICALLY INTEGRATED DENSITY 363.9997044061 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 74830.63 TCPU 74922.13 CYC 340 ETOT(AU) -4.276523823569E+03 DETOT -1.81E-01 tst 1.76E-06 PX 1.13E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 74851.93 TCPU 74943.45 DIIS TEST: 0.13674E+03 AT SCF CYCLE 340 - DIIS ACTIVE - HISTORY: 340 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 74873.16 TCPU 74964.71 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7910925E-01 (RES. CHARGE 6.05E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 74873.93 TCPU 74965.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 74873.94 TCPU 74965.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 75023.75 TCPU 75115.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 75024.76 TCPU 75116.51 NUMERICALLY INTEGRATED DENSITY 363.9997043154 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 75027.66 TCPU 75119.41 CYC 341 ETOT(AU) -4.276605597650E+03 DETOT -8.18E-02 tst 5.91E-05 PX 1.94E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 75049.60 TCPU 75141.38 DIIS TEST: 0.13827E+03 AT SCF CYCLE 341 - DIIS ACTIVE - HISTORY: 341 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 75071.70 TCPU 75163.51 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7919333E-01 (RES. CHARGE 1.97E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 75072.43 TCPU 75164.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 75072.44 TCPU 75164.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 75223.08 TCPU 75315.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 75224.10 TCPU 75316.10 NUMERICALLY INTEGRATED DENSITY 363.9997043397 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 75227.03 TCPU 75319.04 CYC 342 ETOT(AU) -4.276805330859E+03 DETOT -2.00E-01 tst 7.60E-06 PX 2.13E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 75249.19 TCPU 75341.23 DIIS TEST: 0.13744E+03 AT SCF CYCLE 342 - DIIS ACTIVE - HISTORY: 342 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 75271.85 TCPU 75363.91 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7988052E-01 (RES. CHARGE 0.00E+00;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 75272.70 TCPU 75364.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 75272.71 TCPU 75364.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 75421.19 TCPU 75513.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 75422.23 TCPU 75514.49 NUMERICALLY INTEGRATED DENSITY 363.9997045014 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 75425.12 TCPU 75517.39 CYC 343 ETOT(AU) -4.277409095511E+03 DETOT -6.04E-01 tst 1.62E-04 PX 4.56E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 75447.48 TCPU 75539.77 DIIS TEST: 0.13647E+03 AT SCF CYCLE 343 - DIIS ACTIVE - HISTORY: 343 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 75473.59 TCPU 75565.91 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7988535E-01 (RES. CHARGE 8.11E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 75474.32 TCPU 75566.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 75474.34 TCPU 75566.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 75623.19 TCPU 75715.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 75624.21 TCPU 75716.73 NUMERICALLY INTEGRATED DENSITY 363.9997044840 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 75627.04 TCPU 75719.56 CYC 344 ETOT(AU) -4.277451624859E+03 DETOT -4.25E-02 tst 5.21E-07 PX 4.91E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 75648.91 TCPU 75741.46 DIIS TEST: 0.13656E+03 AT SCF CYCLE 344 - DIIS ACTIVE - HISTORY: 344 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 75671.95 TCPU 75764.53 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7988246E-01 (RES. CHARGE 7.90E-11;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 75672.68 TCPU 75765.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 75672.69 TCPU 75765.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 75820.84 TCPU 75913.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 75821.86 TCPU 75914.64 NUMERICALLY INTEGRATED DENSITY 363.9997044845 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 75824.70 TCPU 75917.48 CYC 345 ETOT(AU) -4.277469707151E+03 DETOT -1.81E-02 tst 4.54E-08 PX 3.74E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 75846.72 TCPU 75939.53 DIIS TEST: 0.13650E+03 AT SCF CYCLE 345 - DIIS ACTIVE - HISTORY: 345 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 75868.57 TCPU 75961.41 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7972883E-01 (RES. CHARGE 2.84E-14;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 75869.38 TCPU 75962.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 75869.39 TCPU 75962.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 76018.37 TCPU 76111.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 76019.40 TCPU 76112.43 NUMERICALLY INTEGRATED DENSITY 363.9997044724 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 76022.28 TCPU 76115.32 CYC 346 ETOT(AU) -4.277605493981E+03 DETOT -1.36E-01 tst 7.04E-06 PX 1.97E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 76045.99 TCPU 76139.06 DIIS TEST: 0.13672E+03 AT SCF CYCLE 346 - DIIS ACTIVE - HISTORY: 346 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 76068.01 TCPU 76161.10 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7996129E-01 (RES. CHARGE 6.08E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 76068.80 TCPU 76161.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 76068.81 TCPU 76161.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 76217.57 TCPU 76310.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 76218.59 TCPU 76311.88 NUMERICALLY INTEGRATED DENSITY 363.9997045101 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 76221.52 TCPU 76314.82 CYC 347 ETOT(AU) -4.277617161616E+03 DETOT -1.17E-02 tst 2.07E-05 PX 1.98E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 76245.03 TCPU 76338.35 DIIS TEST: 0.13696E+03 AT SCF CYCLE 347 - DIIS ACTIVE - HISTORY: 347 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 76266.56 TCPU 76359.91 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7903158E-01 (RES. CHARGE 4.41E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 76267.30 TCPU 76360.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 76267.31 TCPU 76360.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 76416.42 TCPU 76509.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 76417.46 TCPU 76511.01 NUMERICALLY INTEGRATED DENSITY 363.9997044208 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 76420.30 TCPU 76513.85 CYC 348 ETOT(AU) -4.277798895314E+03 DETOT -1.82E-01 tst 2.12E-04 PX 7.46E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 76443.68 TCPU 76537.26 DIIS TEST: 0.13814E+03 AT SCF CYCLE 348 - DIIS ACTIVE - HISTORY: 348 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 76466.58 TCPU 76560.20 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7980325E-01 (RES. CHARGE 1.81E-10;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 76467.32 TCPU 76560.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 76467.33 TCPU 76560.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 76616.40 TCPU 76710.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 76617.42 TCPU 76711.23 NUMERICALLY INTEGRATED DENSITY 363.9997044962 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 76620.34 TCPU 76714.15 CYC 349 ETOT(AU) -4.279627154186E+03 DETOT -1.83E+00 tst 3.56E-04 PX 5.11E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 76643.85 TCPU 76737.69 DIIS TEST: 0.13441E+03 AT SCF CYCLE 349 - DIIS ACTIVE - HISTORY: 349 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 76666.32 TCPU 76760.19 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8002343E-01 (RES. CHARGE 1.88E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 76667.07 TCPU 76760.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 76667.08 TCPU 76760.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 76818.30 TCPU 76912.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 76819.32 TCPU 76913.39 NUMERICALLY INTEGRATED DENSITY 363.9997044710 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 76822.26 TCPU 76916.33 CYC 350 ETOT(AU) -4.279827775255E+03 DETOT -2.01E-01 tst 2.57E-05 PX 2.66E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 76845.29 TCPU 76939.39 DIIS TEST: 0.13352E+03 AT SCF CYCLE 350 - DIIS ACTIVE - HISTORY: 350 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 76867.71 TCPU 76961.84 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7988381E-01 (RES. CHARGE 1.42E-12;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 76868.44 TCPU 76962.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 76868.45 TCPU 76962.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 77018.35 TCPU 77112.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 77019.38 TCPU 77113.71 NUMERICALLY INTEGRATED DENSITY 363.9997043802 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 77022.28 TCPU 77116.61 CYC 351 ETOT(AU) -4.279724197558E+03 DETOT 1.04E-01 tst 9.24E-06 PX 1.19E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 77044.74 TCPU 77139.10 DIIS TEST: 0.13460E+03 AT SCF CYCLE 351 - DIIS ACTIVE - HISTORY: 351 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 77067.62 TCPU 77162.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8013548E-01 (RES. CHARGE 6.49E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 77068.41 TCPU 77162.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 77068.42 TCPU 77162.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 77218.12 TCPU 77312.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 77219.17 TCPU 77313.76 NUMERICALLY INTEGRATED DENSITY 363.9997045105 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 77222.06 TCPU 77316.65 CYC 352 ETOT(AU) -4.280362559905E+03 DETOT -6.38E-01 tst 1.84E-04 PX 2.86E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 77244.61 TCPU 77339.23 DIIS TEST: 0.12928E+03 AT SCF CYCLE 352 - DIIS ACTIVE - HISTORY: 352 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 77264.74 TCPU 77359.39 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8006672E-01 (RES. CHARGE 2.30E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 77265.55 TCPU 77360.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 77265.56 TCPU 77360.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 77413.49 TCPU 77508.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 77414.51 TCPU 77509.35 NUMERICALLY INTEGRATED DENSITY 363.9997044722 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 77417.45 TCPU 77512.29 CYC 353 ETOT(AU) -4.280439762291E+03 DETOT -7.72E-02 tst 2.35E-05 PX 1.54E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 77439.95 TCPU 77534.82 DIIS TEST: 0.13259E+03 AT SCF CYCLE 353 - DIIS ACTIVE - HISTORY: 353 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 77462.48 TCPU 77557.38 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8011075E-01 (RES. CHARGE 3.39E-07;IT. 41) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 77463.22 TCPU 77558.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 77463.23 TCPU 77558.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 77612.15 TCPU 77707.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 77613.19 TCPU 77708.29 NUMERICALLY INTEGRATED DENSITY 363.9997043896 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 77616.09 TCPU 77711.19 CYC 354 ETOT(AU) -4.281715303087E+03 DETOT -1.28E+00 tst 2.89E-04 PX 4.71E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 77638.86 TCPU 77733.99 DIIS TEST: 0.12773E+03 AT SCF CYCLE 354 - DIIS ACTIVE - HISTORY: 354 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 77664.34 TCPU 77759.50 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8009837E-01 (RES. CHARGE 1.99E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 77665.17 TCPU 77760.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 77665.18 TCPU 77760.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 77814.96 TCPU 77910.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 77815.98 TCPU 77911.34 NUMERICALLY INTEGRATED DENSITY 363.9997043587 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 77818.89 TCPU 77914.25 CYC 355 ETOT(AU) -4.281972287249E+03 DETOT -2.57E-01 tst 1.51E-06 PX 6.50E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 77841.69 TCPU 77937.08 DIIS TEST: 0.12703E+03 AT SCF CYCLE 355 - DIIS ACTIVE - HISTORY: 355 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 77861.21 TCPU 77956.63 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7981762E-01 (RES. CHARGE 7.01E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 77861.94 TCPU 77957.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 77861.95 TCPU 77957.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 78010.92 TCPU 78106.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 78011.93 TCPU 78107.55 NUMERICALLY INTEGRATED DENSITY 363.9997041462 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 78014.80 TCPU 78110.42 CYC 356 ETOT(AU) -4.283487584846E+03 DETOT -1.52E+00 tst 1.67E-04 PX 7.54E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 78038.19 TCPU 78133.84 DIIS TEST: 0.13187E+03 AT SCF CYCLE 356 - DIIS ACTIVE - HISTORY: 356 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 78064.55 TCPU 78160.23 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7977273E-01 (RES. CHARGE 3.37E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 78065.28 TCPU 78160.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 78065.29 TCPU 78160.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 78215.73 TCPU 78311.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 78216.75 TCPU 78312.63 NUMERICALLY INTEGRATED DENSITY 363.9997041560 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 78219.64 TCPU 78315.52 CYC 357 ETOT(AU) -4.283800573011E+03 DETOT -3.13E-01 tst 9.87E-06 PX 1.24E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 78243.51 TCPU 78339.42 DIIS TEST: 0.13255E+03 AT SCF CYCLE 357 - DIIS ACTIVE - HISTORY: 357 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 78262.85 TCPU 78358.79 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7983559E-01 (RES. CHARGE 2.33E-08;IT. 29) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 78263.59 TCPU 78359.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 78263.61 TCPU 78359.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 78414.49 TCPU 78510.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 78415.51 TCPU 78511.64 NUMERICALLY INTEGRATED DENSITY 363.9997040860 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 78418.35 TCPU 78514.49 CYC 358 ETOT(AU) -4.284554274077E+03 DETOT -7.54E-01 tst 1.47E-05 PX 6.09E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 78442.41 TCPU 78538.58 DIIS TEST: 0.12947E+03 AT SCF CYCLE 358 - DIIS ACTIVE - HISTORY: 358 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 78462.91 TCPU 78559.11 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7967456E-01 (RES. CHARGE 0.00E+00;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 78463.67 TCPU 78559.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 78463.68 TCPU 78559.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 78613.85 TCPU 78710.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 78614.87 TCPU 78711.27 NUMERICALLY INTEGRATED DENSITY 363.9997040658 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 78617.71 TCPU 78714.11 CYC 359 ETOT(AU) -4.284570596908E+03 DETOT -1.63E-02 tst 5.01E-05 PX 2.78E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 78641.41 TCPU 78737.84 DIIS TEST: 0.13120E+03 AT SCF CYCLE 359 - DIIS ACTIVE - HISTORY: 359 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 78664.06 TCPU 78760.51 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7964977E-01 (RES. CHARGE 2.84E-14;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 78664.78 TCPU 78761.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 78664.80 TCPU 78761.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 78825.40 TCPU 78922.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 78826.41 TCPU 78923.08 NUMERICALLY INTEGRATED DENSITY 363.9997040140 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 78829.30 TCPU 78925.97 CYC 360 ETOT(AU) -4.284712433676E+03 DETOT -1.42E-01 tst 4.41E-06 PX 1.24E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 78853.51 TCPU 78950.21 DIIS TEST: 0.13156E+03 AT SCF CYCLE 360 - DIIS ACTIVE - HISTORY: 360 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 78874.27 TCPU 78971.00 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7971393E-01 (RES. CHARGE 3.95E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 78875.02 TCPU 78971.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 78875.03 TCPU 78971.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 79033.13 TCPU 79130.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 79034.15 TCPU 79131.08 NUMERICALLY INTEGRATED DENSITY 363.9997039936 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 79037.08 TCPU 79134.02 CYC 361 ETOT(AU) -4.284808108560E+03 DETOT -9.57E-02 tst 2.04E-06 PX 9.70E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 79061.63 TCPU 79158.61 DIIS TEST: 0.13127E+03 AT SCF CYCLE 361 - DIIS ACTIVE - HISTORY: 361 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 79084.54 TCPU 79181.54 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7917502E-01 (RES. CHARGE 6.58E-07;IT. 45) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 79085.36 TCPU 79182.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 79085.37 TCPU 79182.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 79235.19 TCPU 79332.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 79236.21 TCPU 79333.41 NUMERICALLY INTEGRATED DENSITY 363.9997038909 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 79239.14 TCPU 79336.35 CYC 362 ETOT(AU) -4.285305870274E+03 DETOT -4.98E-01 tst 2.90E-04 PX 5.02E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 79262.41 TCPU 79359.64 DIIS TEST: 0.13562E+03 AT SCF CYCLE 362 - DIIS ACTIVE - HISTORY: 362 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 79288.30 TCPU 79385.56 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7907675E-01 (RES. CHARGE 1.33E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 79289.04 TCPU 79386.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 79289.05 TCPU 79386.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 79461.33 TCPU 79558.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 79462.35 TCPU 79559.84 NUMERICALLY INTEGRATED DENSITY 363.9997039171 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 79465.30 TCPU 79562.79 CYC 363 ETOT(AU) -4.285290434006E+03 DETOT 1.54E-02 tst 2.81E-06 PX 7.88E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 79489.94 TCPU 79587.47 DIIS TEST: 0.13531E+03 AT SCF CYCLE 363 - DIIS ACTIVE - HISTORY: 363 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 79509.56 TCPU 79607.12 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7946354E-01 (RES. CHARGE 7.05E-12;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 79510.34 TCPU 79607.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 79510.35 TCPU 79607.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 79689.13 TCPU 79786.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 79690.23 TCPU 79788.02 NUMERICALLY INTEGRATED DENSITY 363.9997039559 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 79693.16 TCPU 79790.96 CYC 364 ETOT(AU) -4.285655562007E+03 DETOT -3.65E-01 tst 5.52E-05 PX 3.12E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 79716.78 TCPU 79814.61 DIIS TEST: 0.13467E+03 AT SCF CYCLE 364 - DIIS ACTIVE - HISTORY: 364 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 79738.53 TCPU 79836.38 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7892892E-01 (RES. CHARGE 3.13E-10;IT. 16) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 79739.34 TCPU 79837.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 79739.35 TCPU 79837.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 79898.12 TCPU 79996.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 79899.13 TCPU 79997.19 NUMERICALLY INTEGRATED DENSITY 363.9997037308 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 79902.00 TCPU 80000.06 CYC 365 ETOT(AU) -4.286577292543E+03 DETOT -9.22E-01 tst 1.18E-04 PX 9.36E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 79927.50 TCPU 80025.60 DIIS TEST: 0.13061E+03 AT SCF CYCLE 365 - DIIS ACTIVE - HISTORY: 365 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 79951.16 TCPU 80049.29 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7887368E-01 (RES. CHARGE 9.27E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 79951.91 TCPU 80050.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 79951.92 TCPU 80050.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 80101.86 TCPU 80200.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 80102.88 TCPU 80201.20 NUMERICALLY INTEGRATED DENSITY 363.9997036697 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 80105.78 TCPU 80204.10 CYC 366 ETOT(AU) -4.286726068832E+03 DETOT -1.49E-01 tst 3.67E-05 PX 3.40E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 80128.52 TCPU 80226.88 DIIS TEST: 0.13172E+03 AT SCF CYCLE 366 - DIIS ACTIVE - HISTORY: 366 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 80147.46 TCPU 80245.84 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7870119E-01 (RES. CHARGE 5.68E-14;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 80148.22 TCPU 80246.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 80148.23 TCPU 80246.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 80298.53 TCPU 80397.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 80299.62 TCPU 80398.20 NUMERICALLY INTEGRATED DENSITY 363.9997035569 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 80302.55 TCPU 80401.13 CYC 367 ETOT(AU) -4.287141874120E+03 DETOT -4.16E-01 tst 5.98E-05 PX 8.87E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 80325.73 TCPU 80424.34 DIIS TEST: 0.13210E+03 AT SCF CYCLE 367 - DIIS ACTIVE - HISTORY: 367 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 80355.10 TCPU 80453.75 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7874472E-01 (RES. CHARGE 4.31E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 80355.85 TCPU 80454.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 80355.87 TCPU 80454.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 80505.63 TCPU 80604.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 80506.64 TCPU 80605.49 NUMERICALLY INTEGRATED DENSITY 363.9997035390 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 80509.57 TCPU 80608.42 CYC 368 ETOT(AU) -4.287271178801E+03 DETOT -1.29E-01 tst 5.44E-06 PX 1.30E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 80533.40 TCPU 80632.28 DIIS TEST: 0.13221E+03 AT SCF CYCLE 368 - DIIS ACTIVE - HISTORY: 368 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 80554.18 TCPU 80653.09 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7871003E-01 (RES. CHARGE 2.11E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 80554.94 TCPU 80653.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 80554.95 TCPU 80653.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 80704.76 TCPU 80803.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 80705.78 TCPU 80804.88 NUMERICALLY INTEGRATED DENSITY 363.9997035294 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 80708.71 TCPU 80807.82 CYC 369 ETOT(AU) -4.287183736165E+03 DETOT 8.74E-02 tst 8.91E-07 PX 1.30E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 80731.76 TCPU 80830.89 DIIS TEST: 0.13234E+03 AT SCF CYCLE 369 - DIIS ACTIVE - HISTORY: 369 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 80754.92 TCPU 80854.08 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7883652E-01 (RES. CHARGE 1.32E-05;IT. 27) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 80755.67 TCPU 80854.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 80755.68 TCPU 80854.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 80904.28 TCPU 81003.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 80905.29 TCPU 81004.66 NUMERICALLY INTEGRATED DENSITY 363.9997034867 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 80908.18 TCPU 81007.54 CYC 370 ETOT(AU) -4.287407313644E+03 DETOT -2.24E-01 tst 6.21E-06 PX 1.55E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 80931.53 TCPU 81030.92 DIIS TEST: 0.13213E+03 AT SCF CYCLE 370 - DIIS ACTIVE - HISTORY: 370 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 80951.41 TCPU 81050.83 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7833073E-01 (RES. CHARGE 3.09E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 80952.20 TCPU 81051.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 80952.21 TCPU 81051.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 81102.23 TCPU 81201.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 81103.29 TCPU 81202.90 NUMERICALLY INTEGRATED DENSITY 363.9997035414 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 81106.55 TCPU 81206.17 CYC 371 ETOT(AU) -4.287636547195E+03 DETOT -2.29E-01 tst 4.63E-05 PX 5.02E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 81132.01 TCPU 81231.57 DIIS TEST: 0.13383E+03 AT SCF CYCLE 371 - DIIS ACTIVE - HISTORY: 371 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 81152.37 TCPU 81251.95 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7841821E-01 (RES. CHARGE 3.60E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 81153.11 TCPU 81252.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 81153.12 TCPU 81252.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 81303.26 TCPU 81403.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 81304.30 TCPU 81404.08 NUMERICALLY INTEGRATED DENSITY 363.9997034465 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 81307.60 TCPU 81407.38 CYC 372 ETOT(AU) -4.287894634865E+03 DETOT -2.58E-01 tst 6.61E-05 PX 2.87E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 81330.67 TCPU 81430.49 DIIS TEST: 0.13393E+03 AT SCF CYCLE 372 - DIIS ACTIVE - HISTORY: 372 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 81356.21 TCPU 81456.06 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7830519E-01 (RES. CHARGE 6.25E-13;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 81356.94 TCPU 81456.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 81356.96 TCPU 81456.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 81507.30 TCPU 81607.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 81508.35 TCPU 81608.39 NUMERICALLY INTEGRATED DENSITY 363.9997034201 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 81511.63 TCPU 81611.68 CYC 373 ETOT(AU) -4.288198370846E+03 DETOT -3.04E-01 tst 7.54E-06 PX 1.89E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 81536.07 TCPU 81636.15 DIIS TEST: 0.13340E+03 AT SCF CYCLE 373 - DIIS ACTIVE - HISTORY: 373 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 81558.07 TCPU 81658.18 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7826070E-01 (RES. CHARGE 1.96E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 81558.86 TCPU 81658.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 81558.87 TCPU 81658.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 81709.49 TCPU 81809.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 81710.54 TCPU 81810.85 NUMERICALLY INTEGRATED DENSITY 363.9997034308 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 81713.89 TCPU 81814.20 CYC 374 ETOT(AU) -4.288177032022E+03 DETOT 2.13E-02 tst 8.37E-07 PX 7.92E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 81737.82 TCPU 81838.17 DIIS TEST: 0.13334E+03 AT SCF CYCLE 374 - DIIS ACTIVE - HISTORY: 374 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 81758.20 TCPU 81858.57 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7817934E-01 (RES. CHARGE 4.70E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 81758.97 TCPU 81859.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 81758.98 TCPU 81859.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 81910.70 TCPU 82011.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 81911.74 TCPU 82012.31 NUMERICALLY INTEGRATED DENSITY 363.9997034482 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 81914.98 TCPU 82015.56 CYC 375 ETOT(AU) -4.288137061695E+03 DETOT 4.00E-02 tst 4.61E-06 PX 1.62E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 81940.11 TCPU 82040.71 DIIS TEST: 0.13352E+03 AT SCF CYCLE 375 - DIIS ACTIVE - HISTORY: 375 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 81963.20 TCPU 82063.83 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7820401E-01 (RES. CHARGE 5.97E-13;IT. 16) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 81963.95 TCPU 82064.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 81963.96 TCPU 82064.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 82114.37 TCPU 82215.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 82115.42 TCPU 82216.25 NUMERICALLY INTEGRATED DENSITY 363.9997034826 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 82118.72 TCPU 82219.56 CYC 376 ETOT(AU) -4.288492078943E+03 DETOT -3.55E-01 tst 1.18E-05 PX 1.63E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 82143.90 TCPU 82244.77 DIIS TEST: 0.13313E+03 AT SCF CYCLE 376 - DIIS ACTIVE - HISTORY: 376 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 82166.65 TCPU 82267.55 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7808995E-01 (RES. CHARGE 1.33E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 82167.43 TCPU 82268.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 82167.44 TCPU 82268.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 82327.37 TCPU 82428.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 82328.41 TCPU 82429.52 NUMERICALLY INTEGRATED DENSITY 363.9997035076 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 82331.69 TCPU 82432.80 CYC 377 ETOT(AU) -4.288445631564E+03 DETOT 4.64E-02 tst 1.28E-05 PX 2.31E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 82356.23 TCPU 82457.38 DIIS TEST: 0.13385E+03 AT SCF CYCLE 377 - DIIS ACTIVE - HISTORY: 377 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 82378.84 TCPU 82480.02 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7821323E-01 (RES. CHARGE 8.14E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 82379.62 TCPU 82480.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 82379.63 TCPU 82480.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 82528.29 TCPU 82629.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 82529.33 TCPU 82630.69 NUMERICALLY INTEGRATED DENSITY 363.9997035226 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 82532.54 TCPU 82633.91 CYC 378 ETOT(AU) -4.288291581041E+03 DETOT 1.54E-01 tst 4.94E-06 PX 2.17E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 82557.23 TCPU 82658.64 DIIS TEST: 0.13424E+03 AT SCF CYCLE 378 - DIIS ACTIVE - HISTORY: 378 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 82579.09 TCPU 82680.52 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7794833E-01 (RES. CHARGE 3.35E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 82579.84 TCPU 82681.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 82579.85 TCPU 82681.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 82728.29 TCPU 82829.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 82729.33 TCPU 82830.95 NUMERICALLY INTEGRATED DENSITY 363.9997033605 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 82732.62 TCPU 82834.25 CYC 379 ETOT(AU) -4.288846273521E+03 DETOT -5.55E-01 tst 5.94E-05 PX 5.20E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 82757.25 TCPU 82858.91 DIIS TEST: 0.13492E+03 AT SCF CYCLE 379 - DIIS ACTIVE - HISTORY: 379 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 82783.65 TCPU 82885.28 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7792283E-01 (RES. CHARGE 1.34E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 82784.42 TCPU 82886.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 82784.44 TCPU 82886.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 82931.19 TCPU 83033.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 82932.24 TCPU 83034.06 NUMERICALLY INTEGRATED DENSITY 363.9997033428 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 82935.55 TCPU 83037.38 CYC 380 ETOT(AU) -4.288834504961E+03 DETOT 1.18E-02 tst 1.75E-06 PX 7.18E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 82960.14 TCPU 83062.00 DIIS TEST: 0.13500E+03 AT SCF CYCLE 380 - DIIS ACTIVE - HISTORY: 380 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 82984.58 TCPU 83086.47 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7793302E-01 (RES. CHARGE 3.98E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 82985.36 TCPU 83087.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 82985.37 TCPU 83087.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 83132.63 TCPU 83234.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 83133.67 TCPU 83235.76 NUMERICALLY INTEGRATED DENSITY 363.9997033464 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 83137.01 TCPU 83239.10 CYC 381 ETOT(AU) -4.288810839965E+03 DETOT 2.37E-02 tst 1.01E-07 PX 2.30E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 83161.70 TCPU 83263.82 DIIS TEST: 0.13503E+03 AT SCF CYCLE 381 - DIIS ACTIVE - HISTORY: 381 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 83189.05 TCPU 83291.21 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7793317E-01 (RES. CHARGE 1.41E-11;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 83189.84 TCPU 83291.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 83189.85 TCPU 83292.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 83345.88 TCPU 83448.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 83346.98 TCPU 83449.35 NUMERICALLY INTEGRATED DENSITY 363.9997033463 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 83350.41 TCPU 83452.77 CYC 382 ETOT(AU) -4.288809190413E+03 DETOT 1.65E-03 tst 1.54E-09 PX 8.79E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 83375.06 TCPU 83477.46 DIIS TEST: 0.13503E+03 AT SCF CYCLE 382 - DIIS ACTIVE - HISTORY: 382 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 83399.13 TCPU 83501.56 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7793310E-01 (RES. CHARGE 2.84E-14;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 83400.07 TCPU 83502.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 83400.10 TCPU 83502.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 83548.43 TCPU 83651.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 83549.49 TCPU 83652.11 NUMERICALLY INTEGRATED DENSITY 363.9997033462 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 83552.78 TCPU 83655.41 CYC 383 ETOT(AU) -4.288809343037E+03 DETOT -1.53E-04 tst 8.03E-10 PX 4.44E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 83577.05 TCPU 83679.71 DIIS TEST: 0.13504E+03 AT SCF CYCLE 383 - DIIS ACTIVE - HISTORY: 383 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 83600.71 TCPU 83703.40 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7793461E-01 (RES. CHARGE 9.57E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 83601.50 TCPU 83704.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 83601.52 TCPU 83704.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 83748.80 TCPU 83851.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 83749.84 TCPU 83852.72 NUMERICALLY INTEGRATED DENSITY 363.9997033617 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 83753.10 TCPU 83855.99 CYC 384 ETOT(AU) -4.288852679197E+03 DETOT -4.33E-02 tst 1.61E-06 PX 2.29E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 83778.43 TCPU 83881.35 DIIS TEST: 0.13488E+03 AT SCF CYCLE 384 - DIIS ACTIVE - HISTORY: 384 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 83799.95 TCPU 83902.89 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7745761E-01 (RES. CHARGE 2.61E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 83800.70 TCPU 83903.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 83800.72 TCPU 83903.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 83947.83 TCPU 84050.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 83948.87 TCPU 84052.01 NUMERICALLY INTEGRATED DENSITY 363.9997033737 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 83952.11 TCPU 84055.25 CYC 385 ETOT(AU) -4.288275800623E+03 DETOT 5.77E-01 tst 4.98E-05 PX 4.32E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 83977.18 TCPU 84080.36 DIIS TEST: 0.13650E+03 AT SCF CYCLE 385 - DIIS ACTIVE - HISTORY: 385 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 84003.24 TCPU 84106.45 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7744247E-01 (RES. CHARGE 9.55E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 84004.00 TCPU 84107.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 84004.02 TCPU 84107.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 84162.99 TCPU 84266.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 84164.03 TCPU 84267.45 NUMERICALLY INTEGRATED DENSITY 363.9997034012 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 84167.31 TCPU 84270.73 CYC 386 ETOT(AU) -4.288201375427E+03 DETOT 7.44E-02 tst 7.43E-06 PX 6.25E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 84191.81 TCPU 84295.26 DIIS TEST: 0.13684E+03 AT SCF CYCLE 386 - DIIS ACTIVE - HISTORY: 386 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 84214.89 TCPU 84318.37 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7742910E-01 (RES. CHARGE 5.85E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 84215.67 TCPU 84319.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 84215.68 TCPU 84319.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 84393.43 TCPU 84497.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 84394.48 TCPU 84498.20 NUMERICALLY INTEGRATED DENSITY 363.9997034311 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 84397.77 TCPU 84501.49 CYC 387 ETOT(AU) -4.288270130130E+03 DETOT -6.88E-02 tst 4.86E-07 PX 6.66E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 84422.87 TCPU 84526.62 DIIS TEST: 0.13686E+03 AT SCF CYCLE 387 - DIIS ACTIVE - HISTORY: 387 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 84444.10 TCPU 84547.88 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7740340E-01 (RES. CHARGE 4.55E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 84444.85 TCPU 84548.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 84444.87 TCPU 84548.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 84662.15 TCPU 84766.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 84663.21 TCPU 84767.27 NUMERICALLY INTEGRATED DENSITY 363.9997034648 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 84666.45 TCPU 84770.52 CYC 388 ETOT(AU) -4.288291497364E+03 DETOT -2.14E-02 tst 9.92E-06 PX 9.74E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 84691.25 TCPU 84795.35 DIIS TEST: 0.13725E+03 AT SCF CYCLE 388 - DIIS ACTIVE - HISTORY: 388 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 84709.41 TCPU 84813.53 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7741632E-01 (RES. CHARGE 1.21E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 84710.36 TCPU 84814.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 84710.37 TCPU 84814.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 84883.39 TCPU 84987.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 84884.44 TCPU 84988.80 NUMERICALLY INTEGRATED DENSITY 363.9997034799 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 84887.75 TCPU 84992.11 CYC 389 ETOT(AU) -4.287979091077E+03 DETOT 3.12E-01 tst 1.40E-05 PX 2.92E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 84912.96 TCPU 85017.36 DIIS TEST: 0.13828E+03 AT SCF CYCLE 389 - DIIS ACTIVE - HISTORY: 389 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 84940.79 TCPU 85045.22 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7741141E-01 (RES. CHARGE 4.83E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 84941.78 TCPU 85046.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 84941.86 TCPU 85046.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 85291.52 TCPU 85396.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 85292.57 TCPU 85397.45 NUMERICALLY INTEGRATED DENSITY 363.9997034836 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 85295.87 TCPU 85400.76 CYC 390 ETOT(AU) -4.287980146188E+03 DETOT -1.06E-03 tst 4.23E-07 PX 5.58E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 85320.70 TCPU 85425.62 DIIS TEST: 0.13829E+03 AT SCF CYCLE 390 - DIIS ACTIVE - HISTORY: 390 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 85342.76 TCPU 85447.71 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7736473E-01 (RES. CHARGE 1.18E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 85343.50 TCPU 85448.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 85343.52 TCPU 85448.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 85492.63 TCPU 85597.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 85493.68 TCPU 85598.82 NUMERICALLY INTEGRATED DENSITY 363.9997034843 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 85496.90 TCPU 85602.05 CYC 391 ETOT(AU) -4.287996097796E+03 DETOT -1.60E-02 tst 1.11E-06 PX 9.63E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 85521.57 TCPU 85626.75 DIIS TEST: 0.13819E+03 AT SCF CYCLE 391 - DIIS ACTIVE - HISTORY: 391 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 85543.57 TCPU 85648.77 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7726670E-01 (RES. CHARGE 3.42E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 85544.38 TCPU 85649.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 85544.40 TCPU 85649.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 85692.36 TCPU 85797.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 85693.42 TCPU 85798.82 NUMERICALLY INTEGRATED DENSITY 363.9997034907 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 85697.84 TCPU 85803.25 CYC 392 ETOT(AU) -4.287980209756E+03 DETOT 1.59E-02 tst 4.69E-06 PX 2.36E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 85722.82 TCPU 85828.26 DIIS TEST: 0.13853E+03 AT SCF CYCLE 392 - DIIS ACTIVE - HISTORY: 392 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 85745.63 TCPU 85851.10 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7728363E-01 (RES. CHARGE 5.68E-14;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 85746.38 TCPU 85851.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 85746.39 TCPU 85851.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 85894.73 TCPU 86000.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 85895.78 TCPU 86001.45 NUMERICALLY INTEGRATED DENSITY 363.9997034848 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 85899.04 TCPU 86004.71 CYC 393 ETOT(AU) -4.288306351783E+03 DETOT -3.26E-01 tst 4.61E-06 PX 2.15E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 85924.33 TCPU 86030.03 DIIS TEST: 0.13810E+03 AT SCF CYCLE 393 - DIIS ACTIVE - HISTORY: 393 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 85943.92 TCPU 86049.64 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7741705E-01 (RES. CHARGE 1.46E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 85944.82 TCPU 86050.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 85944.83 TCPU 86050.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 86099.01 TCPU 86204.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 86100.06 TCPU 86205.99 NUMERICALLY INTEGRATED DENSITY 363.9997034361 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 86103.68 TCPU 86209.61 CYC 394 ETOT(AU) -4.289258923314E+03 DETOT -9.53E-01 tst 2.21E-05 PX 4.16E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 86128.88 TCPU 86234.85 DIIS TEST: 0.13531E+03 AT SCF CYCLE 394 - DIIS ACTIVE - HISTORY: 394 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 86150.37 TCPU 86256.36 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7748633E-01 (RES. CHARGE 5.68E-14;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 86151.30 TCPU 86257.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 86151.39 TCPU 86257.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 86356.73 TCPU 86462.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 86357.84 TCPU 86464.10 NUMERICALLY INTEGRATED DENSITY 363.9997030074 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 86368.64 TCPU 86474.92 CYC 395 ETOT(AU) -4.292812323629E+03 DETOT -3.55E+00 tst 1.09E-04 PX 1.66E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 86395.43 TCPU 86501.74 DIIS TEST: 0.13390E+03 AT SCF CYCLE 395 - DIIS ACTIVE - HISTORY: 395 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 86419.75 TCPU 86526.10 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7719722E-01 (RES. CHARGE 5.68E-13;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 86420.53 TCPU 86526.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 86420.54 TCPU 86526.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 86570.66 TCPU 86677.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 86571.71 TCPU 86678.25 NUMERICALLY INTEGRATED DENSITY 363.9997026423 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 86575.08 TCPU 86681.62 CYC 396 ETOT(AU) -4.294758741067E+03 DETOT -1.95E+00 tst 4.57E-05 PX 1.52E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 86600.56 TCPU 86707.14 DIIS TEST: 0.13173E+03 AT SCF CYCLE 396 - DIIS ACTIVE - HISTORY: 396 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 86623.42 TCPU 86730.03 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7740962E-01 (RES. CHARGE 2.25E-12;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 86624.43 TCPU 86731.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 86624.52 TCPU 86731.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 86873.97 TCPU 86980.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 86875.02 TCPU 86981.95 NUMERICALLY INTEGRATED DENSITY 363.9997023080 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 86878.30 TCPU 86985.24 CYC 397 ETOT(AU) -4.297783360009E+03 DETOT -3.02E+00 tst 1.23E-04 PX 1.01E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 86903.96 TCPU 87010.93 DIIS TEST: 0.12863E+03 AT SCF CYCLE 397 - DIIS ACTIVE - HISTORY: 397 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 86930.40 TCPU 87037.41 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7743621E-01 (RES. CHARGE 1.14E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 86931.15 TCPU 87038.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 86931.16 TCPU 87038.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 87080.60 TCPU 87187.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 87081.65 TCPU 87188.85 NUMERICALLY INTEGRATED DENSITY 363.9997022470 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 87085.00 TCPU 87192.21 CYC 398 ETOT(AU) -4.298438922011E+03 DETOT -6.56E-01 tst 4.32E-06 PX 4.01E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 87110.53 TCPU 87217.76 DIIS TEST: 0.12792E+03 AT SCF CYCLE 398 - DIIS ACTIVE - HISTORY: 398 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 87132.50 TCPU 87239.77 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7743578E-01 (RES. CHARGE 5.37E-11;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 87133.24 TCPU 87240.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 87133.25 TCPU 87240.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 87282.12 TCPU 87389.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 87283.15 TCPU 87390.61 NUMERICALLY INTEGRATED DENSITY 363.9997022238 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 87286.45 TCPU 87393.92 CYC 399 ETOT(AU) -4.298653546967E+03 DETOT -2.15E-01 tst 5.86E-07 PX 1.37E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 87313.20 TCPU 87420.70 DIIS TEST: 0.12795E+03 AT SCF CYCLE 399 - DIIS ACTIVE - HISTORY: 399 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 87335.12 TCPU 87442.64 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7683591E-01 (RES. CHARGE 5.71E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 87335.88 TCPU 87443.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 87335.90 TCPU 87443.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 87484.49 TCPU 87592.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 87485.54 TCPU 87593.26 NUMERICALLY INTEGRATED DENSITY 363.9997016334 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 87488.86 TCPU 87596.58 CYC 400 ETOT(AU) -4.301055026942E+03 DETOT -2.40E+00 tst 1.62E-04 PX 1.16E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 87514.96 TCPU 87622.72 DIIS TEST: 0.12450E+03 AT SCF CYCLE 400 - DIIS ACTIVE - HISTORY: 400 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 87537.72 TCPU 87645.51 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7686948E-01 (RES. CHARGE 4.83E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 87538.47 TCPU 87646.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 87538.48 TCPU 87646.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 87686.88 TCPU 87794.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 87687.93 TCPU 87795.92 NUMERICALLY INTEGRATED DENSITY 363.9997016952 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 87691.29 TCPU 87799.28 CYC 401 ETOT(AU) -4.302635235888E+03 DETOT -1.58E+00 tst 1.37E-04 PX 1.11E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 87716.58 TCPU 87824.60 DIIS TEST: 0.12126E+03 AT SCF CYCLE 401 - DIIS ACTIVE - HISTORY: 401 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 87737.29 TCPU 87845.33 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7585911E-01 (RES. CHARGE 2.94E-11;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 87738.06 TCPU 87846.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 87738.07 TCPU 87846.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 87886.23 TCPU 87994.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 87887.28 TCPU 87995.52 NUMERICALLY INTEGRATED DENSITY 363.9997003667 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 87890.61 TCPU 87998.86 CYC 402 ETOT(AU) -4.308611238512E+03 DETOT -5.98E+00 tst 7.26E-04 PX 1.84E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 87915.48 TCPU 88023.76 DIIS TEST: 0.11454E+03 AT SCF CYCLE 402 - DIIS ACTIVE - HISTORY: 402 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 87937.01 TCPU 88045.32 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7663282E-01 (RES. CHARGE 2.84E-14;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 87937.91 TCPU 88046.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 87937.93 TCPU 88046.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 88085.82 TCPU 88194.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 88086.86 TCPU 88195.36 NUMERICALLY INTEGRATED DENSITY 363.9996993184 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 88090.15 TCPU 88198.65 CYC 403 ETOT(AU) -4.313873358985E+03 DETOT -5.26E+00 tst 1.24E-03 PX 2.22E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 88117.05 TCPU 88225.59 DIIS TEST: 0.10267E+03 AT SCF CYCLE 403 - DIIS ACTIVE - HISTORY: 403 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 88138.58 TCPU 88247.14 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7619770E-01 (RES. CHARGE 5.68E-14;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 88139.36 TCPU 88247.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 88139.38 TCPU 88247.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 88287.61 TCPU 88396.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 88288.66 TCPU 88397.42 NUMERICALLY INTEGRATED DENSITY 363.9996989163 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 88291.89 TCPU 88400.66 CYC 404 ETOT(AU) -4.317435275185E+03 DETOT -3.56E+00 tst 1.98E-04 PX 1.90E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 88319.09 TCPU 88427.89 DIIS TEST: 0.99581E+02 AT SCF CYCLE 404 - DIIS ACTIVE - HISTORY: 404 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 88338.98 TCPU 88447.81 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7678435E-01 (RES. CHARGE 3.42E-08;IT. 35) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 88339.72 TCPU 88448.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 88339.74 TCPU 88448.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 88487.98 TCPU 88597.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 88489.02 TCPU 88598.04 NUMERICALLY INTEGRATED DENSITY 363.9996980554 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 88492.29 TCPU 88601.31 CYC 405 ETOT(AU) -4.321271822323E+03 DETOT -3.84E+00 tst 4.68E-04 PX 1.70E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 88518.26 TCPU 88627.31 DIIS TEST: 0.97439E+02 AT SCF CYCLE 405 - DIIS ACTIVE - HISTORY: 405 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 88540.63 TCPU 88649.72 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7573656E-01 (RES. CHARGE 2.42E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 88541.39 TCPU 88650.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 88541.40 TCPU 88650.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 88694.37 TCPU 88803.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 88695.40 TCPU 88804.69 NUMERICALLY INTEGRATED DENSITY 363.9996975981 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 88698.62 TCPU 88807.91 CYC 406 ETOT(AU) -4.324730880765E+03 DETOT -3.46E+00 tst 4.15E-04 PX 1.43E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 88724.83 TCPU 88834.15 DIIS TEST: 0.97950E+02 AT SCF CYCLE 406 - DIIS ACTIVE - HISTORY: 406 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 88755.19 TCPU 88864.55 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7572309E-01 (RES. CHARGE 2.20E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 88755.94 TCPU 88865.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 88755.95 TCPU 88865.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 88904.52 TCPU 89014.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 88905.55 TCPU 89015.11 NUMERICALLY INTEGRATED DENSITY 363.9996975760 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 88908.89 TCPU 89018.45 CYC 407 ETOT(AU) -4.325218344027E+03 DETOT -4.87E-01 tst 9.77E-06 PX 8.16E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 88936.62 TCPU 89046.22 DIIS TEST: 0.97800E+02 AT SCF CYCLE 407 - DIIS ACTIVE - HISTORY: 407 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 88956.41 TCPU 89066.04 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7584316E-01 (RES. CHARGE 1.71E-05;IT. 31) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 88957.18 TCPU 89066.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 88957.20 TCPU 89066.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 89105.38 TCPU 89215.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 89106.41 TCPU 89216.23 NUMERICALLY INTEGRATED DENSITY 363.9996973933 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 89109.63 TCPU 89219.45 CYC 408 ETOT(AU) -4.325982690691E+03 DETOT -7.64E-01 tst 1.21E-05 PX 2.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 89135.75 TCPU 89245.61 DIIS TEST: 0.94335E+02 AT SCF CYCLE 408 - DIIS ACTIVE - HISTORY: 408 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 89156.80 TCPU 89266.69 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7647120E-01 (RES. CHARGE 2.69E-07;IT. 34) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 89157.55 TCPU 89267.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 89157.57 TCPU 89267.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 89307.50 TCPU 89417.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 89308.53 TCPU 89418.61 NUMERICALLY INTEGRATED DENSITY 363.9996977980 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 89311.91 TCPU 89422.00 CYC 409 ETOT(AU) -4.326859914267E+03 DETOT -8.77E-01 tst 5.67E-04 PX 5.13E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 89339.87 TCPU 89450.00 DIIS TEST: 0.93328E+02 AT SCF CYCLE 409 - DIIS ACTIVE - HISTORY: 409 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 89359.32 TCPU 89469.47 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7614367E-01 (RES. CHARGE 5.94E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 89360.09 TCPU 89470.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 89360.11 TCPU 89470.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 89513.50 TCPU 89623.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 89514.54 TCPU 89624.89 NUMERICALLY INTEGRATED DENSITY 363.9996970812 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 89517.79 TCPU 89628.14 CYC 410 ETOT(AU) -4.329319865243E+03 DETOT -2.46E+00 tst 3.01E-04 PX 1.51E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 89544.59 TCPU 89654.98 DIIS TEST: 0.93470E+02 AT SCF CYCLE 410 - DIIS ACTIVE - HISTORY: 410 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 89565.14 TCPU 89675.55 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7643586E-01 (RES. CHARGE 2.90E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 89565.99 TCPU 89676.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 89566.00 TCPU 89676.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 89715.99 TCPU 89826.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 89717.03 TCPU 89827.64 NUMERICALLY INTEGRATED DENSITY 363.9996969483 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 89720.33 TCPU 89830.94 CYC 411 ETOT(AU) -4.331397535354E+03 DETOT -2.08E+00 tst 1.61E-04 PX 1.63E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 89746.95 TCPU 89857.60 DIIS TEST: 0.86863E+02 AT SCF CYCLE 411 - DIIS ACTIVE - HISTORY: 411 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 89766.64 TCPU 89877.32 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7612139E-01 (RES. CHARGE 2.84E-13;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 89767.46 TCPU 89878.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 89767.48 TCPU 89878.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 89928.62 TCPU 90039.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 89929.67 TCPU 90040.55 NUMERICALLY INTEGRATED DENSITY 363.9996969564 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 89933.54 TCPU 90044.43 CYC 412 ETOT(AU) -4.331581217545E+03 DETOT -1.84E-01 tst 7.02E-04 PX 1.77E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 89960.66 TCPU 90071.59 DIIS TEST: 0.96970E+02 AT SCF CYCLE 412 - DIIS ACTIVE - HISTORY: 412 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 89986.15 TCPU 90097.11 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7648336E-01 (RES. CHARGE 4.73E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 89986.91 TCPU 90097.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 89986.92 TCPU 90097.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 90139.77 TCPU 90250.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 90140.81 TCPU 90251.97 NUMERICALLY INTEGRATED DENSITY 363.9996967372 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 90144.17 TCPU 90255.33 CYC 413 ETOT(AU) -4.332103102682E+03 DETOT -5.22E-01 tst 3.98E-04 PX 4.30E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 90171.30 TCPU 90282.50 DIIS TEST: 0.10164E+03 AT SCF CYCLE 413 - DIIS ACTIVE - HISTORY: 413 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 90193.08 TCPU 90304.30 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7637700E-01 (RES. CHARGE 2.84E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 90193.84 TCPU 90305.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 90193.85 TCPU 90305.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 90350.54 TCPU 90461.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 90351.58 TCPU 90463.01 NUMERICALLY INTEGRATED DENSITY 363.9996967366 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 90354.82 TCPU 90466.26 CYC 414 ETOT(AU) -4.332586349503E+03 DETOT -4.83E-01 tst 1.98E-05 PX 9.73E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 90383.22 TCPU 90494.68 DIIS TEST: 0.99992E+02 AT SCF CYCLE 414 - DIIS ACTIVE - HISTORY: 414 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 90411.54 TCPU 90523.04 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7637724E-01 (RES. CHARGE 7.70E-11;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 90412.31 TCPU 90523.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 90412.32 TCPU 90523.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 90557.53 TCPU 90669.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 90558.57 TCPU 90670.26 NUMERICALLY INTEGRATED DENSITY 363.9996967394 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 90561.89 TCPU 90673.58 CYC 415 ETOT(AU) -4.332623474219E+03 DETOT -3.71E-02 tst 1.20E-07 PX 1.27E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 90589.63 TCPU 90701.36 DIIS TEST: 0.10004E+03 AT SCF CYCLE 415 - DIIS ACTIVE - HISTORY: 415 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 90611.43 TCPU 90723.18 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7637142E-01 (RES. CHARGE 1.42E-13;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 90612.18 TCPU 90723.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 90612.19 TCPU 90723.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 90756.92 TCPU 90868.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 90757.96 TCPU 90869.91 NUMERICALLY INTEGRATED DENSITY 363.9996967231 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 90761.21 TCPU 90873.16 CYC 416 ETOT(AU) -4.332678532211E+03 DETOT -5.51E-02 tst 2.96E-07 PX 1.86E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 90788.23 TCPU 90900.22 DIIS TEST: 0.99759E+02 AT SCF CYCLE 416 - DIIS ACTIVE - HISTORY: 416 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 90810.08 TCPU 90922.10 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7619804E-01 (RES. CHARGE 3.98E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 90810.83 TCPU 90922.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 90810.85 TCPU 90922.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 90955.67 TCPU 91067.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 90956.71 TCPU 91068.91 NUMERICALLY INTEGRATED DENSITY 363.9996968090 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 90960.04 TCPU 91072.25 CYC 417 ETOT(AU) -4.332482757237E+03 DETOT 1.96E-01 tst 9.17E-05 PX 1.22E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 90988.42 TCPU 91100.67 DIIS TEST: 0.10206E+03 AT SCF CYCLE 417 - DIIS ACTIVE - HISTORY: 417 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 91011.52 TCPU 91123.79 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7624498E-01 (RES. CHARGE 1.64E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 91012.30 TCPU 91124.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 91012.31 TCPU 91124.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 91157.23 TCPU 91269.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 91158.27 TCPU 91270.73 NUMERICALLY INTEGRATED DENSITY 363.9996968479 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 91161.57 TCPU 91274.04 CYC 418 ETOT(AU) -4.332566852648E+03 DETOT -8.41E-02 tst 5.69E-06 PX 9.89E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 91188.48 TCPU 91300.99 DIIS TEST: 0.10179E+03 AT SCF CYCLE 418 - DIIS ACTIVE - HISTORY: 418 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 91209.97 TCPU 91322.50 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7619743E-01 (RES. CHARGE 6.42E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 91210.84 TCPU 91323.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 91210.85 TCPU 91323.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 91355.25 TCPU 91467.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 91356.29 TCPU 91469.01 NUMERICALLY INTEGRATED DENSITY 363.9996967833 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 91359.58 TCPU 91472.30 CYC 419 ETOT(AU) -4.332487902578E+03 DETOT 7.90E-02 tst 1.80E-05 PX 1.96E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 91387.97 TCPU 91500.73 DIIS TEST: 0.10087E+03 AT SCF CYCLE 419 - DIIS ACTIVE - HISTORY: 419 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 91411.08 TCPU 91523.87 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7600508E-01 (RES. CHARGE 5.68E-14;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 91411.94 TCPU 91524.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 91411.96 TCPU 91524.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 91556.62 TCPU 91669.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 91557.67 TCPU 91670.65 NUMERICALLY INTEGRATED DENSITY 363.9996968338 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 91561.03 TCPU 91674.02 CYC 420 ETOT(AU) -4.332876467020E+03 DETOT -3.89E-01 tst 7.49E-05 PX 9.52E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 91588.50 TCPU 91701.52 DIIS TEST: 0.10095E+03 AT SCF CYCLE 420 - DIIS ACTIVE - HISTORY: 420 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 91613.02 TCPU 91726.08 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7606150E-01 (RES. CHARGE 9.69E-07;IT. 45) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 91613.76 TCPU 91726.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 91613.77 TCPU 91726.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 91759.19 TCPU 91872.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 91760.23 TCPU 91873.47 NUMERICALLY INTEGRATED DENSITY 363.9996967085 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 91763.45 TCPU 91876.70 CYC 421 ETOT(AU) -4.333141985184E+03 DETOT -2.66E-01 tst 5.45E-05 PX 2.83E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 91791.35 TCPU 91904.64 DIIS TEST: 0.98888E+02 AT SCF CYCLE 421 - DIIS ACTIVE - HISTORY: 421 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 91816.75 TCPU 91930.06 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7605125E-01 (RES. CHARGE 6.63E-06;IT. 27) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 91817.51 TCPU 91930.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 91817.52 TCPU 91930.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 91963.11 TCPU 92076.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 91964.16 TCPU 92077.67 NUMERICALLY INTEGRATED DENSITY 363.9996966915 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 91967.47 TCPU 92080.98 CYC 422 ETOT(AU) -4.333180371702E+03 DETOT -3.84E-02 tst 2.61E-07 PX 4.59E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 91994.18 TCPU 92107.72 DIIS TEST: 0.98700E+02 AT SCF CYCLE 422 - DIIS ACTIVE - HISTORY: 422 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 92015.45 TCPU 92129.03 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7610046E-01 (RES. CHARGE 1.71E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 92016.20 TCPU 92129.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 92016.21 TCPU 92129.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 92160.73 TCPU 92274.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 92161.77 TCPU 92275.54 NUMERICALLY INTEGRATED DENSITY 363.9996967029 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 92165.02 TCPU 92278.79 CYC 423 ETOT(AU) -4.333186043914E+03 DETOT -5.67E-03 tst 1.33E-06 PX 8.78E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 92193.74 TCPU 92307.55 DIIS TEST: 0.98751E+02 AT SCF CYCLE 423 - DIIS ACTIVE - HISTORY: 423 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 92220.16 TCPU 92334.00 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7611279E-01 (RES. CHARGE 5.09E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 92220.93 TCPU 92334.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 92220.94 TCPU 92334.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 92369.05 TCPU 92483.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 92370.10 TCPU 92484.13 NUMERICALLY INTEGRATED DENSITY 363.9996967015 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 92373.45 TCPU 92487.49 CYC 424 ETOT(AU) -4.333184631555E+03 DETOT 1.41E-03 tst 1.04E-07 PX 1.01E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 92403.88 TCPU 92517.95 DIIS TEST: 0.98736E+02 AT SCF CYCLE 424 - DIIS ACTIVE - HISTORY: 424 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 92425.57 TCPU 92539.68 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7615918E-01 (RES. CHARGE 1.17E-08;IT. 33) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 92426.40 TCPU 92540.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 92426.41 TCPU 92540.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 92570.65 TCPU 92684.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 92571.69 TCPU 92685.99 NUMERICALLY INTEGRATED DENSITY 363.9996966371 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 92575.01 TCPU 92689.31 CYC 425 ETOT(AU) -4.333263290494E+03 DETOT -7.87E-02 tst 1.83E-05 PX 4.17E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 92604.50 TCPU 92718.83 DIIS TEST: 0.98026E+02 AT SCF CYCLE 425 - DIIS ACTIVE - HISTORY: 425 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 92627.45 TCPU 92741.82 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7613653E-01 (RES. CHARGE 4.21E-11;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 92628.19 TCPU 92742.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 92628.20 TCPU 92742.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 92773.22 TCPU 92887.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 92774.27 TCPU 92888.83 NUMERICALLY INTEGRATED DENSITY 363.9996966625 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 92777.54 TCPU 92892.11 CYC 426 ETOT(AU) -4.333409487618E+03 DETOT -1.46E-01 tst 1.13E-05 PX 1.08E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 92804.22 TCPU 92918.82 DIIS TEST: 0.97314E+02 AT SCF CYCLE 426 - DIIS ACTIVE - HISTORY: 426 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 92825.43 TCPU 92940.05 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7600422E-01 (RES. CHARGE 4.54E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 92826.21 TCPU 92940.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 92826.22 TCPU 92940.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 92971.07 TCPU 93085.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 92972.12 TCPU 93086.93 NUMERICALLY INTEGRATED DENSITY 363.9996966477 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 92976.04 TCPU 93090.85 CYC 427 ETOT(AU) -4.333810607675E+03 DETOT -4.01E-01 tst 7.41E-05 PX 3.85E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 93004.34 TCPU 93119.19 DIIS TEST: 0.95995E+02 AT SCF CYCLE 427 - DIIS ACTIVE - HISTORY: 427 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 93023.55 TCPU 93138.43 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7641290E-01 (RES. CHARGE 4.97E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 93024.32 TCPU 93139.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 93024.33 TCPU 93139.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 93192.03 TCPU 93307.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 93193.15 TCPU 93308.25 NUMERICALLY INTEGRATED DENSITY 363.9996968456 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 93197.09 TCPU 93312.20 CYC 428 ETOT(AU) -4.334610306517E+03 DETOT -8.00E-01 tst 1.68E-04 PX 9.13E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 93225.64 TCPU 93340.78 DIIS TEST: 0.94005E+02 AT SCF CYCLE 428 - DIIS ACTIVE - HISTORY: 428 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 93248.71 TCPU 93363.88 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7586137E-01 (RES. CHARGE 3.13E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 93249.49 TCPU 93364.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 93249.50 TCPU 93364.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 93441.20 TCPU 93556.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 93442.25 TCPU 93557.67 NUMERICALLY INTEGRATED DENSITY 363.9996966131 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 93445.76 TCPU 93561.19 CYC 429 ETOT(AU) -4.334879997834E+03 DETOT -2.70E-01 tst 1.21E-04 PX 6.72E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 93475.41 TCPU 93590.88 DIIS TEST: 0.93236E+02 AT SCF CYCLE 429 - DIIS ACTIVE - HISTORY: 429 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 93494.16 TCPU 93609.65 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7580868E-01 (RES. CHARGE 2.70E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 93494.92 TCPU 93610.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 93494.93 TCPU 93610.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 93639.85 TCPU 93755.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 93640.89 TCPU 93756.57 NUMERICALLY INTEGRATED DENSITY 363.9996966406 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 93644.24 TCPU 93759.92 CYC 430 ETOT(AU) -4.335001342525E+03 DETOT -1.21E-01 tst 8.68E-06 PX 5.35E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 93673.57 TCPU 93789.29 DIIS TEST: 0.92715E+02 AT SCF CYCLE 430 - DIIS ACTIVE - HISTORY: 430 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 93694.66 TCPU 93810.41 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7598030E-01 (RES. CHARGE 2.34E-07;IT. 27) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 93695.41 TCPU 93811.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 93695.42 TCPU 93811.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 93840.30 TCPU 93956.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 93841.34 TCPU 93957.28 NUMERICALLY INTEGRATED DENSITY 363.9996966373 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 93844.60 TCPU 93960.54 CYC 431 ETOT(AU) -4.335598499461E+03 DETOT -5.97E-01 tst 3.62E-05 PX 7.98E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 93872.91 TCPU 93988.89 DIIS TEST: 0.91136E+02 AT SCF CYCLE 431 - DIIS ACTIVE - HISTORY: 431 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 93897.90 TCPU 94013.92 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7601847E-01 (RES. CHARGE 8.70E-06;IT. 35) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 93898.97 TCPU 94014.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 93899.09 TCPU 94015.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 94178.68 TCPU 94295.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 94179.73 TCPU 94296.10 NUMERICALLY INTEGRATED DENSITY 363.9996966265 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 94183.03 TCPU 94299.42 CYC 432 ETOT(AU) -4.336049377358E+03 DETOT -4.51E-01 tst 6.38E-05 PX 3.95E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 94210.12 TCPU 94326.54 DIIS TEST: 0.90498E+02 AT SCF CYCLE 432 - DIIS ACTIVE - HISTORY: 432 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 94231.58 TCPU 94348.03 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7600698E-01 (RES. CHARGE 2.14E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 94232.65 TCPU 94349.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 94232.76 TCPU 94349.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 94400.82 TCPU 94517.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 94401.86 TCPU 94518.53 NUMERICALLY INTEGRATED DENSITY 363.9996966079 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 94405.10 TCPU 94521.77 CYC 433 ETOT(AU) -4.336105483816E+03 DETOT -5.61E-02 tst 7.08E-06 PX 1.66E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 94435.31 TCPU 94552.02 DIIS TEST: 0.91179E+02 AT SCF CYCLE 433 - DIIS ACTIVE - HISTORY: 433 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 94456.56 TCPU 94573.30 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7581080E-01 (RES. CHARGE 1.11E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 94457.32 TCPU 94574.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 94457.33 TCPU 94574.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 94602.34 TCPU 94719.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 94603.41 TCPU 94720.34 NUMERICALLY INTEGRATED DENSITY 363.9996964669 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 94606.71 TCPU 94723.64 CYC 434 ETOT(AU) -4.336149868216E+03 DETOT -4.44E-02 tst 5.45E-05 PX 2.60E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 94635.01 TCPU 94751.98 DIIS TEST: 0.92054E+02 AT SCF CYCLE 434 - DIIS ACTIVE - HISTORY: 434 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 94654.02 TCPU 94771.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7602050E-01 (RES. CHARGE 9.09E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 94654.75 TCPU 94771.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 94654.77 TCPU 94771.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 94799.63 TCPU 94916.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 94800.67 TCPU 94917.85 NUMERICALLY INTEGRATED DENSITY 363.9996963166 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 94803.85 TCPU 94921.04 CYC 435 ETOT(AU) -4.340074408190E+03 DETOT -3.92E+00 tst 3.94E-04 PX 1.48E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 94831.91 TCPU 94949.13 DIIS TEST: 0.86676E+02 AT SCF CYCLE 435 - DIIS ACTIVE - HISTORY: 435 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 94853.58 TCPU 94970.83 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7431361E-01 (RES. CHARGE 3.13E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 94854.36 TCPU 94971.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 94854.38 TCPU 94971.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 95048.24 TCPU 95165.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 95049.35 TCPU 95166.86 NUMERICALLY INTEGRATED DENSITY 363.9996958197 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 95062.41 TCPU 95179.93 CYC 436 ETOT(AU) -4.343821805390E+03 DETOT -3.75E+00 tst 1.69E-03 PX 1.51E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 95090.99 TCPU 95208.55 DIIS TEST: 0.88288E+02 AT SCF CYCLE 436 - DIIS ACTIVE - HISTORY: 436 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 95113.07 TCPU 95230.65 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7431421E-01 (RES. CHARGE 7.56E-12;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 95113.82 TCPU 95231.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 95113.83 TCPU 95231.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 95258.53 TCPU 95376.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 95259.57 TCPU 95377.35 NUMERICALLY INTEGRATED DENSITY 363.9996956706 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 95262.86 TCPU 95380.64 CYC 437 ETOT(AU) -4.346982246300E+03 DETOT -3.16E+00 tst 2.00E-04 PX 1.54E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 95292.85 TCPU 95410.67 DIIS TEST: 0.83804E+02 AT SCF CYCLE 437 - DIIS ACTIVE - HISTORY: 437 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 95312.93 TCPU 95430.78 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7419448E-01 (RES. CHARGE 6.91E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 95313.81 TCPU 95431.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 95313.82 TCPU 95431.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 95459.17 TCPU 95577.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 95460.20 TCPU 95578.24 NUMERICALLY INTEGRATED DENSITY 363.9996949323 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 95463.50 TCPU 95581.54 CYC 438 ETOT(AU) -4.349818472462E+03 DETOT -2.84E+00 tst 3.16E-04 PX 1.94E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 95491.98 TCPU 95610.06 DIIS TEST: 0.83197E+02 AT SCF CYCLE 438 - DIIS ACTIVE - HISTORY: 438 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 95518.66 TCPU 95636.77 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7431582E-01 (RES. CHARGE 9.95E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 95519.51 TCPU 95637.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 95519.52 TCPU 95637.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 95664.00 TCPU 95782.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 95665.04 TCPU 95783.34 NUMERICALLY INTEGRATED DENSITY 363.9996950174 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 95668.33 TCPU 95786.63 CYC 439 ETOT(AU) -4.351071887942E+03 DETOT -1.25E+00 tst 8.37E-05 PX 9.10E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 95697.41 TCPU 95815.76 DIIS TEST: 0.81332E+02 AT SCF CYCLE 439 - DIIS ACTIVE - HISTORY: 439 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 95718.09 TCPU 95836.46 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7426986E-01 (RES. CHARGE 5.68E-14;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 95718.85 TCPU 95837.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 95718.86 TCPU 95837.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 95875.43 TCPU 95994.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 95876.49 TCPU 95995.06 NUMERICALLY INTEGRATED DENSITY 363.9996947198 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 95879.86 TCPU 95998.44 CYC 440 ETOT(AU) -4.351731001169E+03 DETOT -6.59E-01 tst 2.92E-05 PX 1.40E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 95907.17 TCPU 96025.79 DIIS TEST: 0.82087E+02 AT SCF CYCLE 440 - DIIS ACTIVE - HISTORY: 440 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 95927.44 TCPU 96046.08 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7381309E-01 (RES. CHARGE 1.48E-12;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 95928.21 TCPU 96046.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 95928.22 TCPU 96046.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 96090.99 TCPU 96209.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 96092.02 TCPU 96210.88 NUMERICALLY INTEGRATED DENSITY 363.9996942050 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 96095.25 TCPU 96214.11 CYC 441 ETOT(AU) -4.352818095280E+03 DETOT -1.09E+00 tst 2.97E-04 PX 1.15E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 96124.89 TCPU 96243.79 DIIS TEST: 0.79613E+02 AT SCF CYCLE 441 - DIIS ACTIVE - HISTORY: 441 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 96146.69 TCPU 96265.61 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7317346E-01 (RES. CHARGE 4.99E-10;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 96147.43 TCPU 96266.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 96147.45 TCPU 96266.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 96292.24 TCPU 96411.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 96293.29 TCPU 96412.41 NUMERICALLY INTEGRATED DENSITY 363.9996942977 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 96296.61 TCPU 96415.73 CYC 442 ETOT(AU) -4.353563146146E+03 DETOT -7.45E-01 tst 1.69E-04 PX 6.14E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 96325.19 TCPU 96444.35 DIIS TEST: 0.81190E+02 AT SCF CYCLE 442 - DIIS ACTIVE - HISTORY: 442 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 96348.74 TCPU 96467.92 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7304536E-01 (RES. CHARGE 5.71E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 96349.51 TCPU 96468.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 96349.52 TCPU 96468.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 96494.47 TCPU 96613.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 96495.51 TCPU 96614.89 NUMERICALLY INTEGRATED DENSITY 363.9996944384 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 96498.78 TCPU 96618.16 CYC 443 ETOT(AU) -4.353862374134E+03 DETOT -2.99E-01 tst 2.37E-05 PX 3.20E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 96527.66 TCPU 96647.08 DIIS TEST: 0.81784E+02 AT SCF CYCLE 443 - DIIS ACTIVE - HISTORY: 443 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 96547.20 TCPU 96666.64 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7317673E-01 (RES. CHARGE 3.05E-05;IT. 39) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 96548.01 TCPU 96667.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 96548.03 TCPU 96667.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 96691.83 TCPU 96811.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 96692.85 TCPU 96812.48 NUMERICALLY INTEGRATED DENSITY 363.9996945745 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 96695.90 TCPU 96815.54 CYC 444 ETOT(AU) -4.355039508506E+03 DETOT -1.18E+00 tst 7.87E-05 PX 2.35E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 96724.54 TCPU 96844.22 DIIS TEST: 0.79934E+02 AT SCF CYCLE 444 - DIIS ACTIVE - HISTORY: 444 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 96745.54 TCPU 96865.24 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7319212E-01 (RES. CHARGE 8.53E-14;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 96746.29 TCPU 96865.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 96746.30 TCPU 96866.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 96889.23 TCPU 97009.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 96890.25 TCPU 97010.14 NUMERICALLY INTEGRATED DENSITY 363.9996941288 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 96893.20 TCPU 97013.09 CYC 445 ETOT(AU) -4.356293609526E+03 DETOT -1.25E+00 tst 1.30E-04 PX 3.19E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 96922.03 TCPU 97041.96 DIIS TEST: 0.77109E+02 AT SCF CYCLE 445 - DIIS ACTIVE - HISTORY: 445 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 96940.40 TCPU 97060.35 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7401351E-01 (RES. CHARGE 6.08E-12;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 96941.17 TCPU 97061.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 96941.18 TCPU 97061.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 97084.58 TCPU 97204.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 97085.60 TCPU 97205.74 NUMERICALLY INTEGRATED DENSITY 363.9996943491 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 97088.45 TCPU 97208.60 CYC 446 ETOT(AU) -4.357166495985E+03 DETOT -8.73E-01 tst 9.26E-04 PX 1.02E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 97117.68 TCPU 97237.86 DIIS TEST: 0.83388E+02 AT SCF CYCLE 446 - DIIS ACTIVE - HISTORY: 446 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 97138.37 TCPU 97258.58 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7340840E-01 (RES. CHARGE 7.39E-13;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 97139.15 TCPU 97259.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 97139.16 TCPU 97259.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 97282.03 TCPU 97402.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 97283.04 TCPU 97403.44 NUMERICALLY INTEGRATED DENSITY 363.9996942354 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 97285.96 TCPU 97406.36 CYC 447 ETOT(AU) -4.362035204278E+03 DETOT -4.87E+00 tst 5.46E-04 PX 1.76E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 97316.30 TCPU 97436.74 DIIS TEST: 0.77150E+02 AT SCF CYCLE 447 - DIIS ACTIVE - HISTORY: 447 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 97338.84 TCPU 97459.31 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7410790E-01 (RES. CHARGE 8.81E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 97339.58 TCPU 97460.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 97339.59 TCPU 97460.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 97482.59 TCPU 97603.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 97483.61 TCPU 97604.26 NUMERICALLY INTEGRATED DENSITY 363.9996945241 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 97486.44 TCPU 97607.10 CYC 448 ETOT(AU) -4.364444245814E+03 DETOT -2.41E+00 tst 2.54E-04 PX 1.41E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 97515.83 TCPU 97636.53 DIIS TEST: 0.74122E+02 AT SCF CYCLE 448 - DIIS ACTIVE - HISTORY: 448 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 97536.87 TCPU 97657.59 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7412140E-01 (RES. CHARGE 2.84E-13;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 97537.60 TCPU 97658.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 97537.62 TCPU 97658.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 97680.95 TCPU 97801.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 97681.97 TCPU 97802.88 NUMERICALLY INTEGRATED DENSITY 363.9996948177 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 97684.86 TCPU 97805.78 CYC 449 ETOT(AU) -4.365576334104E+03 DETOT -1.13E+00 tst 1.75E-04 PX 1.45E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 97714.66 TCPU 97835.61 DIIS TEST: 0.73477E+02 AT SCF CYCLE 449 - DIIS ACTIVE - HISTORY: 449 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 97738.07 TCPU 97859.06 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7436782E-01 (RES. CHARGE 2.96E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 97738.81 TCPU 97859.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 97738.82 TCPU 97859.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 97881.95 TCPU 98003.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 97882.97 TCPU 98004.14 NUMERICALLY INTEGRATED DENSITY 363.9996947284 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 97885.88 TCPU 98007.06 CYC 450 ETOT(AU) -4.365936044423E+03 DETOT -3.60E-01 tst 9.69E-05 PX 9.13E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 97914.21 TCPU 98035.43 DIIS TEST: 0.71117E+02 AT SCF CYCLE 450 - DIIS ACTIVE - HISTORY: 450 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 97934.50 TCPU 98055.74 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7448391E-01 (RES. CHARGE 1.71E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 97935.26 TCPU 98056.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 97935.27 TCPU 98056.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 98078.20 TCPU 98199.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 98079.22 TCPU 98200.65 NUMERICALLY INTEGRATED DENSITY 363.9996951873 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 98082.11 TCPU 98203.54 CYC 451 ETOT(AU) -4.365261010464E+03 DETOT 6.75E-01 tst 2.58E-04 PX 1.06E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 98112.36 TCPU 98233.83 DIIS TEST: 0.73398E+02 AT SCF CYCLE 451 - DIIS ACTIVE - HISTORY: 451 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 98135.88 TCPU 98257.39 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7451313E-01 (RES. CHARGE 8.50E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 98136.73 TCPU 98258.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 98136.74 TCPU 98258.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 98279.80 TCPU 98401.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 98280.82 TCPU 98402.51 NUMERICALLY INTEGRATED DENSITY 363.9996952587 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 98283.64 TCPU 98405.33 CYC 452 ETOT(AU) -4.365692304275E+03 DETOT -4.31E-01 tst 1.21E-05 PX 1.27E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 98312.45 TCPU 98434.18 DIIS TEST: 0.73993E+02 AT SCF CYCLE 452 - DIIS ACTIVE - HISTORY: 452 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 98335.90 TCPU 98457.66 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7453978E-01 (RES. CHARGE 8.54E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 98336.66 TCPU 98458.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 98336.68 TCPU 98458.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 98480.06 TCPU 98602.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 98481.08 TCPU 98603.03 NUMERICALLY INTEGRATED DENSITY 363.9996952274 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 98483.95 TCPU 98605.90 CYC 453 ETOT(AU) -4.365894143266E+03 DETOT -2.02E-01 tst 7.51E-06 PX 1.36E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 98513.72 TCPU 98635.71 DIIS TEST: 0.73265E+02 AT SCF CYCLE 453 - DIIS ACTIVE - HISTORY: 453 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 98534.93 TCPU 98656.94 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7473852E-01 (RES. CHARGE 1.23E-06;IT. 42) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 98535.67 TCPU 98657.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 98535.68 TCPU 98657.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 98679.44 TCPU 98801.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 98680.46 TCPU 98802.67 NUMERICALLY INTEGRATED DENSITY 363.9996955140 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 98683.40 TCPU 98805.61 CYC 454 ETOT(AU) -4.365855559785E+03 DETOT 3.86E-02 tst 1.55E-04 PX 6.24E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 98712.55 TCPU 98834.80 DIIS TEST: 0.73213E+02 AT SCF CYCLE 454 - DIIS ACTIVE - HISTORY: 454 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 98732.19 TCPU 98854.47 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7471886E-01 (RES. CHARGE 0.00E+00;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 98732.93 TCPU 98855.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 98732.94 TCPU 98855.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 98876.11 TCPU 98998.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 98877.13 TCPU 98999.59 NUMERICALLY INTEGRATED DENSITY 363.9996956571 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 98880.09 TCPU 99002.56 CYC 455 ETOT(AU) -4.367083602061E+03 DETOT -1.23E+00 tst 4.11E-04 PX 1.01E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 98910.30 TCPU 99032.81 DIIS TEST: 0.72627E+02 AT SCF CYCLE 455 - DIIS ACTIVE - HISTORY: 455 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 98937.27 TCPU 99059.81 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7476917E-01 (RES. CHARGE 5.96E-07;IT. 31) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 98938.00 TCPU 99060.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 98938.01 TCPU 99060.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 99081.25 TCPU 99203.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 99082.26 TCPU 99204.99 NUMERICALLY INTEGRATED DENSITY 363.9996956300 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 99085.16 TCPU 99207.89 CYC 456 ETOT(AU) -4.367248379950E+03 DETOT -1.65E-01 tst 1.32E-05 PX 2.90E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 99115.36 TCPU 99238.13 DIIS TEST: 0.71985E+02 AT SCF CYCLE 456 - DIIS ACTIVE - HISTORY: 456 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 99134.80 TCPU 99257.59 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7507565E-01 (RES. CHARGE 7.53E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 99135.60 TCPU 99258.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 99135.62 TCPU 99258.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 99278.97 TCPU 99401.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 99279.99 TCPU 99402.97 NUMERICALLY INTEGRATED DENSITY 363.9996955507 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 99282.94 TCPU 99405.93 CYC 457 ETOT(AU) -4.369335101192E+03 DETOT -2.09E+00 tst 2.32E-04 PX 1.30E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 99313.33 TCPU 99436.36 DIIS TEST: 0.68110E+02 AT SCF CYCLE 457 - DIIS ACTIVE - HISTORY: 457 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 99332.69 TCPU 99455.74 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7531549E-01 (RES. CHARGE 1.97E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 99333.44 TCPU 99456.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 99333.45 TCPU 99456.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 99476.98 TCPU 99600.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 99478.00 TCPU 99601.23 NUMERICALLY INTEGRATED DENSITY 363.9996951478 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 99481.01 TCPU 99604.25 CYC 458 ETOT(AU) -4.372800708377E+03 DETOT -3.47E+00 tst 1.49E-03 PX 2.18E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 99510.22 TCPU 99633.50 DIIS TEST: 0.73836E+02 AT SCF CYCLE 458 - DIIS ACTIVE - HISTORY: 458 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 99534.95 TCPU 99658.26 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7540968E-01 (RES. CHARGE 1.48E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 99535.78 TCPU 99659.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 99535.79 TCPU 99659.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 99678.93 TCPU 99802.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 99679.95 TCPU 99803.45 NUMERICALLY INTEGRATED DENSITY 363.9996952790 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 99682.85 TCPU 99806.36 CYC 459 ETOT(AU) -4.374621358854E+03 DETOT -1.82E+00 tst 1.14E-04 PX 1.13E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 99714.82 TCPU 99838.37 DIIS TEST: 0.69051E+02 AT SCF CYCLE 459 - DIIS ACTIVE - HISTORY: 459 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 99734.11 TCPU 99857.68 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7576933E-01 (RES. CHARGE 1.70E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 99734.85 TCPU 99858.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 99734.86 TCPU 99858.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 99878.26 TCPU 100002.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 99879.29 TCPU 100003.05 NUMERICALLY INTEGRATED DENSITY 363.9996941771 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 99882.18 TCPU 100005.94 CYC 460 ETOT(AU) -4.380400022902E+03 DETOT -5.78E+00 tst 1.94E-03 PX 3.18E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 99912.08 TCPU 100035.88 DIIS TEST: 0.65828E+02 AT SCF CYCLE 460 - DIIS ACTIVE - HISTORY: 460 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 99938.56 TCPU 100062.39 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7589591E-01 (RES. CHARGE 4.07E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 99939.30 TCPU 100063.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 99939.31 TCPU 100063.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 100082.88 TCPU 100206.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 100083.90 TCPU 100207.92 NUMERICALLY INTEGRATED DENSITY 363.9996942097 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 100086.75 TCPU 100210.78 CYC 461 ETOT(AU) -4.382873495326E+03 DETOT -2.47E+00 tst 1.85E-04 PX 7.93E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 100117.08 TCPU 100241.15 DIIS TEST: 0.63175E+02 AT SCF CYCLE 461 - DIIS ACTIVE - HISTORY: 461 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 100135.12 TCPU 100259.20 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7556525E-01 (RES. CHARGE 1.14E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 100135.90 TCPU 100259.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 100135.91 TCPU 100260.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 100307.23 TCPU 100431.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 100308.28 TCPU 100432.59 NUMERICALLY INTEGRATED DENSITY 363.9996940466 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 100311.76 TCPU 100436.08 CYC 462 ETOT(AU) -4.386294042960E+03 DETOT -3.42E+00 tst 8.05E-04 PX 1.51E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 100343.46 TCPU 100467.81 DIIS TEST: 0.63302E+02 AT SCF CYCLE 462 - DIIS ACTIVE - HISTORY: 462 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 100376.39 TCPU 100500.79 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7562503E-01 (RES. CHARGE 4.87E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 100377.14 TCPU 100501.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 100377.15 TCPU 100501.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 100553.98 TCPU 100678.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 100555.03 TCPU 100679.66 NUMERICALLY INTEGRATED DENSITY 363.9996940007 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 100558.59 TCPU 100683.23 CYC 463 ETOT(AU) -4.387435109638E+03 DETOT -1.14E+00 tst 5.77E-05 PX 2.77E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 100593.67 TCPU 100718.36 DIIS TEST: 0.63018E+02 AT SCF CYCLE 463 - DIIS ACTIVE - HISTORY: 463 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 100609.13 TCPU 100733.84 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7549033E-01 (RES. CHARGE 2.36E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 100609.91 TCPU 100734.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 100609.92 TCPU 100734.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 100788.50 TCPU 100913.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 100789.57 TCPU 100914.51 NUMERICALLY INTEGRATED DENSITY 363.9996940769 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 100793.16 TCPU 100918.11 CYC 464 ETOT(AU) -4.387661716315E+03 DETOT -2.27E-01 tst 3.42E-05 PX 4.97E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 100825.58 TCPU 100950.57 DIIS TEST: 0.61080E+02 AT SCF CYCLE 464 - DIIS ACTIVE - HISTORY: 464 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 100847.60 TCPU 100972.61 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7548492E-01 (RES. CHARGE 0.00E+00;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 100848.35 TCPU 100973.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 100848.37 TCPU 100973.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 101027.70 TCPU 101152.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 101028.76 TCPU 101154.01 NUMERICALLY INTEGRATED DENSITY 363.9996940705 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 101032.39 TCPU 101157.64 CYC 465 ETOT(AU) -4.387527592568E+03 DETOT 1.34E-01 tst 3.07E-05 PX 3.30E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 101065.89 TCPU 101191.19 DIIS TEST: 0.62682E+02 AT SCF CYCLE 465 - DIIS ACTIVE - HISTORY: 465 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 101088.04 TCPU 101213.37 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7549380E-01 (RES. CHARGE 5.50E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 101088.83 TCPU 101214.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 101088.84 TCPU 101214.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 101251.84 TCPU 101377.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 101252.86 TCPU 101378.40 NUMERICALLY INTEGRATED DENSITY 363.9996939243 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 101255.68 TCPU 101381.23 CYC 466 ETOT(AU) -4.388075789338E+03 DETOT -5.48E-01 tst 8.06E-05 PX 1.74E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 101286.27 TCPU 101411.85 DIIS TEST: 0.64374E+02 AT SCF CYCLE 466 - DIIS ACTIVE - HISTORY: 466 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 101307.82 TCPU 101433.43 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7537134E-01 (RES. CHARGE 5.12E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 101308.58 TCPU 101434.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 101308.59 TCPU 101434.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 101475.89 TCPU 101601.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 101476.94 TCPU 101602.77 NUMERICALLY INTEGRATED DENSITY 363.9996938614 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 101480.54 TCPU 101606.37 CYC 467 ETOT(AU) -4.388569865223E+03 DETOT -4.94E-01 tst 4.90E-05 PX 1.76E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 101516.79 TCPU 101642.67 DIIS TEST: 0.62998E+02 AT SCF CYCLE 467 - DIIS ACTIVE - HISTORY: 467 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 101540.02 TCPU 101665.93 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7548315E-01 (RES. CHARGE 3.41E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 101540.81 TCPU 101666.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 101540.83 TCPU 101666.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 101723.79 TCPU 101849.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 101724.84 TCPU 101850.99 NUMERICALLY INTEGRATED DENSITY 363.9996938628 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 101728.50 TCPU 101854.66 CYC 468 ETOT(AU) -4.388719432329E+03 DETOT -1.50E-01 tst 4.98E-06 PX 1.10E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 101760.98 TCPU 101887.17 DIIS TEST: 0.63225E+02 AT SCF CYCLE 468 - DIIS ACTIVE - HISTORY: 468 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 101782.36 TCPU 101908.58 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7550647E-01 (RES. CHARGE 1.14E-13;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 101783.10 TCPU 101909.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 101783.11 TCPU 101909.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 101968.83 TCPU 102095.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 101969.89 TCPU 102096.36 NUMERICALLY INTEGRATED DENSITY 363.9996939573 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 101973.55 TCPU 102100.02 CYC 469 ETOT(AU) -4.388537358371E+03 DETOT 1.82E-01 tst 1.07E-05 PX 2.50E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 102006.48 TCPU 102133.00 DIIS TEST: 0.63833E+02 AT SCF CYCLE 469 - DIIS ACTIVE - HISTORY: 469 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 102031.55 TCPU 102158.09 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7554639E-01 (RES. CHARGE 1.07E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 102032.37 TCPU 102158.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 102032.38 TCPU 102158.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 102221.14 TCPU 102347.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 102222.22 TCPU 102349.01 NUMERICALLY INTEGRATED DENSITY 363.9996939607 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 102226.00 TCPU 102352.81 CYC 470 ETOT(AU) -4.388528307727E+03 DETOT 9.05E-03 tst 8.48E-07 PX 3.68E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 102259.46 TCPU 102386.31 DIIS TEST: 0.64003E+02 AT SCF CYCLE 470 - DIIS ACTIVE - HISTORY: 470 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 102281.91 TCPU 102408.78 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7547027E-01 (RES. CHARGE 1.84E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 102282.65 TCPU 102409.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 102282.66 TCPU 102409.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 102547.62 TCPU 102674.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 102548.67 TCPU 102675.89 NUMERICALLY INTEGRATED DENSITY 363.9996939515 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 102555.53 TCPU 102682.76 CYC 471 ETOT(AU) -4.388474640510E+03 DETOT 5.37E-02 tst 3.34E-06 PX 5.64E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 102591.36 TCPU 102718.64 DIIS TEST: 0.64064E+02 AT SCF CYCLE 471 - DIIS ACTIVE - HISTORY: 471 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 102611.38 TCPU 102738.68 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7546906E-01 (RES. CHARGE 7.22E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 102613.05 TCPU 102740.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 102613.14 TCPU 102740.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 102823.73 TCPU 102951.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 102824.78 TCPU 102952.36 NUMERICALLY INTEGRATED DENSITY 363.9996939467 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 102838.98 TCPU 102966.58 CYC 472 ETOT(AU) -4.388593705836E+03 DETOT -1.19E-01 tst 8.49E-06 PX 1.64E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 102874.83 TCPU 103002.47 DIIS TEST: 0.65031E+02 AT SCF CYCLE 472 - DIIS ACTIVE - HISTORY: 472 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 102898.50 TCPU 103026.18 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7545001E-01 (RES. CHARGE 7.40E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 102899.81 TCPU 103027.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 102900.01 TCPU 103027.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 103618.81 TCPU 103747.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 103620.01 TCPU 103748.63 NUMERICALLY INTEGRATED DENSITY 363.9996941236 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 103626.74 TCPU 103755.36 CYC 473 ETOT(AU) -4.388196129470E+03 DETOT 3.98E-01 tst 6.48E-05 PX 3.14E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 103663.88 TCPU 103792.56 DIIS TEST: 0.68057E+02 AT SCF CYCLE 473 - DIIS ACTIVE - HISTORY: 473 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 103687.23 TCPU 103815.94 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7545272E-01 (RES. CHARGE 1.16E-05;IT. 23) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 103688.56 TCPU 103817.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 103688.74 TCPU 103817.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 104709.72 TCPU 104839.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 104710.75 TCPU 104840.79 NUMERICALLY INTEGRATED DENSITY 363.9996941198 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 104713.96 TCPU 104844.00 CYC 474 ETOT(AU) -4.388372228698E+03 DETOT -1.76E-01 tst 1.23E-05 PX 1.50E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 104747.48 TCPU 104877.57 DIIS TEST: 0.66867E+02 AT SCF CYCLE 474 - DIIS ACTIVE - HISTORY: 474 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 104769.63 TCPU 104899.74 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7501898E-01 (RES. CHARGE 5.68E-14;IT. 18) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 104770.41 TCPU 104900.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 104770.42 TCPU 104900.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 104960.29 TCPU 105090.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 104961.32 TCPU 105091.68 NUMERICALLY INTEGRATED DENSITY 363.9996942825 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 104977.90 TCPU 105108.28 CYC 475 ETOT(AU) -4.388389261952E+03 DETOT -1.70E-02 tst 8.41E-05 PX 8.66E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 105013.77 TCPU 105144.20 DIIS TEST: 0.66458E+02 AT SCF CYCLE 475 - DIIS ACTIVE - HISTORY: 475 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 105041.51 TCPU 105171.98 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7506407E-01 (RES. CHARGE 3.69E-13;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 105043.21 TCPU 105173.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 105043.45 TCPU 105173.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 105291.46 TCPU 105422.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 105292.49 TCPU 105423.28 NUMERICALLY INTEGRATED DENSITY 363.9996942825 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 105295.94 TCPU 105426.74 CYC 476 ETOT(AU) -4.388354875854E+03 DETOT 3.44E-02 tst 3.43E-06 PX 9.79E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 105330.32 TCPU 105461.16 DIIS TEST: 0.66205E+02 AT SCF CYCLE 476 - DIIS ACTIVE - HISTORY: 476 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 105355.06 TCPU 105485.94 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7506417E-01 (RES. CHARGE 3.13E-13;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 105355.85 TCPU 105486.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 105355.86 TCPU 105486.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 105604.57 TCPU 105735.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 105605.60 TCPU 105736.79 NUMERICALLY INTEGRATED DENSITY 363.9996942829 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 105609.44 TCPU 105740.64 CYC 477 ETOT(AU) -4.388352443646E+03 DETOT 2.43E-03 tst 1.10E-08 PX 2.54E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 105643.61 TCPU 105774.86 DIIS TEST: 0.66201E+02 AT SCF CYCLE 477 - DIIS ACTIVE - HISTORY: 477 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 105664.53 TCPU 105795.81 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7507439E-01 (RES. CHARGE 7.67E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 105665.53 TCPU 105796.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 105665.54 TCPU 105796.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 105860.24 TCPU 105991.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 105861.27 TCPU 105992.80 NUMERICALLY INTEGRATED DENSITY 363.9996942906 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 105872.57 TCPU 106004.12 CYC 478 ETOT(AU) -4.388332491473E+03 DETOT 2.00E-02 tst 1.05E-07 PX 2.15E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 105905.25 TCPU 106036.84 DIIS TEST: 0.66302E+02 AT SCF CYCLE 478 - DIIS ACTIVE - HISTORY: 478 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 105925.75 TCPU 106057.36 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7488687E-01 (RES. CHARGE 6.03E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 105926.51 TCPU 106058.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 105926.53 TCPU 106058.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 106193.76 TCPU 106325.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 106194.78 TCPU 106326.74 NUMERICALLY INTEGRATED DENSITY 363.9996942449 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 106197.84 TCPU 106329.81 CYC 479 ETOT(AU) -4.388864098589E+03 DETOT -5.32E-01 tst 1.00E-04 PX 3.89E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 106230.66 TCPU 106362.67 DIIS TEST: 0.66419E+02 AT SCF CYCLE 479 - DIIS ACTIVE - HISTORY: 479 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 106253.17 TCPU 106385.20 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7429348E-01 (RES. CHARGE 0.00E+00;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 106254.59 TCPU 106386.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 106254.70 TCPU 106386.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 106608.31 TCPU 106740.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 106610.68 TCPU 106743.18 NUMERICALLY INTEGRATED DENSITY 363.9996941161 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 106632.60 TCPU 106765.13 CYC 480 ETOT(AU) -4.389562665403E+03 DETOT -6.99E-01 tst 7.48E-05 PX 7.83E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 106665.21 TCPU 106797.78 DIIS TEST: 0.63243E+02 AT SCF CYCLE 480 - DIIS ACTIVE - HISTORY: 480 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 106684.51 TCPU 106817.11 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7522400E-01 (RES. CHARGE 1.12E-07;IT. 35) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 106685.88 TCPU 106818.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 106686.08 TCPU 106818.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 106941.74 TCPU 107074.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 106942.76 TCPU 107075.70 NUMERICALLY INTEGRATED DENSITY 363.9996945377 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 106945.89 TCPU 107078.83 CYC 481 ETOT(AU) -4.389704468826E+03 DETOT -1.42E-01 tst 1.12E-03 PX 1.43E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 106978.50 TCPU 107111.48 DIIS TEST: 0.68240E+02 AT SCF CYCLE 481 - DIIS ACTIVE - HISTORY: 481 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 107001.71 TCPU 107134.71 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7516970E-01 (RES. CHARGE 8.57E-08;IT. 31) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 107002.49 TCPU 107135.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 107002.50 TCPU 107135.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 107483.81 TCPU 107617.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 107484.83 TCPU 107618.47 NUMERICALLY INTEGRATED DENSITY 363.9996942029 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 107487.79 TCPU 107621.43 CYC 482 ETOT(AU) -4.391251156854E+03 DETOT -1.55E+00 tst 1.16E-04 PX 5.16E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 107520.28 TCPU 107653.97 DIIS TEST: 0.63370E+02 AT SCF CYCLE 482 - DIIS ACTIVE - HISTORY: 482 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 107539.75 TCPU 107673.46 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7425016E-01 (RES. CHARGE 2.00E-11;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 107540.53 TCPU 107674.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 107540.54 TCPU 107674.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 107940.51 TCPU 108074.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 107941.54 TCPU 108075.77 NUMERICALLY INTEGRATED DENSITY 363.9996940346 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 107944.56 TCPU 108078.80 CYC 483 ETOT(AU) -4.392549418813E+03 DETOT -1.30E+00 tst 1.75E-04 PX 1.29E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 107982.17 TCPU 108116.46 DIIS TEST: 0.58330E+02 AT SCF CYCLE 483 - DIIS ACTIVE - HISTORY: 483 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 108001.23 TCPU 108135.54 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7543279E-01 (RES. CHARGE 4.26E-13;IT. 16) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 108001.98 TCPU 108136.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 108001.99 TCPU 108136.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 108155.56 TCPU 108290.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 108156.58 TCPU 108291.09 NUMERICALLY INTEGRATED DENSITY 363.9996933682 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 108159.67 TCPU 108294.19 CYC 484 ETOT(AU) -4.395657690771E+03 DETOT -3.11E+00 tst 4.76E-03 PX 2.60E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 108193.85 TCPU 108328.41 DIIS TEST: 0.70221E+02 AT SCF CYCLE 484 - DIIS ACTIVE - HISTORY: 484 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 108216.00 TCPU 108350.59 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7564238E-01 (RES. CHARGE 2.42E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 108216.75 TCPU 108351.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 108216.77 TCPU 108351.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 108388.68 TCPU 108523.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 108389.71 TCPU 108524.52 NUMERICALLY INTEGRATED DENSITY 363.9996941171 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 108392.82 TCPU 108527.64 CYC 485 ETOT(AU) -4.398197532524E+03 DETOT -2.54E+00 tst 1.49E-03 PX 1.34E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 108423.35 TCPU 108558.21 DIIS TEST: 0.60689E+02 AT SCF CYCLE 485 - DIIS ACTIVE - HISTORY: 485 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 108441.81 TCPU 108576.69 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7608004E-01 (RES. CHARGE 0.00E+00;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 108442.54 TCPU 108577.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 108442.55 TCPU 108577.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 108632.76 TCPU 108767.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 108633.80 TCPU 108768.93 NUMERICALLY INTEGRATED DENSITY 363.9996943949 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 108636.91 TCPU 108772.05 CYC 486 ETOT(AU) -4.399349158712E+03 DETOT -1.15E+00 tst 2.86E-03 PX 3.43E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 108670.27 TCPU 108805.44 DIIS TEST: 0.60111E+02 AT SCF CYCLE 486 - DIIS ACTIVE - HISTORY: 486 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 108692.08 TCPU 108827.29 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7534622E-01 (RES. CHARGE 2.25E-12;IT. 16) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 108692.84 TCPU 108828.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 108692.85 TCPU 108828.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 108884.55 TCPU 109020.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 108885.57 TCPU 109021.03 NUMERICALLY INTEGRATED DENSITY 363.9996945794 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 108888.71 TCPU 109024.17 CYC 487 ETOT(AU) -4.400669617725E+03 DETOT -1.32E+00 tst 1.30E-03 PX 3.50E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 108921.68 TCPU 109057.19 DIIS TEST: 0.54034E+02 AT SCF CYCLE 487 - DIIS ACTIVE - HISTORY: 487 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 108941.27 TCPU 109076.80 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7602923E-01 (RES. CHARGE 1.36E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 108942.94 TCPU 109078.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 108943.20 TCPU 109078.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 109164.72 TCPU 109300.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 109166.93 TCPU 109302.75 NUMERICALLY INTEGRATED DENSITY 363.9996961632 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 109198.78 TCPU 109334.65 CYC 488 ETOT(AU) -4.401170270693E+03 DETOT -5.01E-01 tst 4.81E-03 PX 3.94E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 109229.65 TCPU 109365.56 DIIS TEST: 0.48794E+02 AT SCF CYCLE 488 - DIIS ACTIVE - HISTORY: 488 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 109252.29 TCPU 109388.23 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7522798E-01 (RES. CHARGE 1.39E-12;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 109253.62 TCPU 109389.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 109253.84 TCPU 109389.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 110260.83 TCPU 110398.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 110261.85 TCPU 110399.10 NUMERICALLY INTEGRATED DENSITY 363.9996957178 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 110264.92 TCPU 110402.17 CYC 489 ETOT(AU) -4.402539354561E+03 DETOT -1.37E+00 tst 2.96E-03 PX 2.60E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 110296.97 TCPU 110434.27 DIIS TEST: 0.44089E+02 AT SCF CYCLE 489 - DIIS ACTIVE - HISTORY: 489 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 110315.33 TCPU 110452.64 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7580015E-01 (RES. CHARGE 3.53E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 110316.09 TCPU 110453.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 110316.10 TCPU 110453.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 110627.84 TCPU 110765.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 110628.86 TCPU 110766.58 NUMERICALLY INTEGRATED DENSITY 363.9996964620 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 110639.91 TCPU 110777.65 CYC 490 ETOT(AU) -4.400465670771E+03 DETOT 2.07E+00 tst 1.69E-03 PX 5.23E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 110671.60 TCPU 110809.39 DIIS TEST: 0.45797E+02 AT SCF CYCLE 490 - DIIS ACTIVE - HISTORY: 490 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 110696.39 TCPU 110834.20 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7599534E-01 (RES. CHARGE 2.84E-14;IT. 18) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 110697.22 TCPU 110835.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 110697.24 TCPU 110835.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 110887.11 TCPU 111025.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 110888.13 TCPU 111026.19 NUMERICALLY INTEGRATED DENSITY 363.9996970453 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 110891.12 TCPU 111029.19 CYC 491 ETOT(AU) -4.401911743465E+03 DETOT -1.45E+00 tst 3.15E-03 PX 3.21E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 110925.24 TCPU 111063.35 DIIS TEST: 0.33869E+02 AT SCF CYCLE 491 - DIIS ACTIVE - HISTORY: 491 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 110943.96 TCPU 111082.10 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7689764E-01 (RES. CHARGE 3.13E-13;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 110944.73 TCPU 111082.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 110944.74 TCPU 111082.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 111092.77 TCPU 111231.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 111093.79 TCPU 111232.12 NUMERICALLY INTEGRATED DENSITY 363.9996956632 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 111096.63 TCPU 111234.96 CYC 492 ETOT(AU) -4.401103159128E+03 DETOT 8.09E-01 tst 9.55E-03 PX 6.08E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 111129.30 TCPU 111267.67 DIIS TEST: 0.54406E+02 AT SCF CYCLE 492 - DIIS ACTIVE - HISTORY: 492 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 111154.92 TCPU 111293.33 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7646197E-01 (RES. CHARGE 3.69E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 111156.13 TCPU 111294.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 111156.31 TCPU 111294.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 111328.84 TCPU 111467.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 111329.92 TCPU 111468.56 NUMERICALLY INTEGRATED DENSITY 363.9996953310 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 111333.40 TCPU 111472.03 CYC 493 ETOT(AU) -4.406520359673E+03 DETOT -5.42E+00 tst 5.88E-03 PX 2.98E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 111370.21 TCPU 111508.89 DIIS TEST: 0.25179E+02 AT SCF CYCLE 493 - DIIS ACTIVE - HISTORY: 493 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 111391.42 TCPU 111530.13 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7919452E-01 (RES. CHARGE 2.73E-12;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 111392.23 TCPU 111530.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 111392.24 TCPU 111530.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 111579.07 TCPU 111718.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 111580.14 TCPU 111719.10 NUMERICALLY INTEGRATED DENSITY 363.9996956237 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 111583.90 TCPU 111722.86 CYC 494 ETOT(AU) -4.405049741854E+03 DETOT 1.47E+00 tst 3.81E-02 PX 1.11E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 111623.25 TCPU 111762.27 DIIS TEST: 0.41730E+02 AT SCF CYCLE 494 - DIIS ACTIVE - HISTORY: 494 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 111649.80 TCPU 111788.85 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7982647E-01 (RES. CHARGE 0.00E+00;IT. 18) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 111650.60 TCPU 111789.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 111650.61 TCPU 111789.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 111833.60 TCPU 111972.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 111834.65 TCPU 111973.94 NUMERICALLY INTEGRATED DENSITY 363.9996928744 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 111838.32 TCPU 111977.61 CYC 495 ETOT(AU) -4.409917411486E+03 DETOT -4.87E+00 tst 1.02E-02 PX 4.92E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 111876.98 TCPU 112016.32 DIIS TEST: 0.17335E+02 AT SCF CYCLE 495 - DIIS ACTIVE - HISTORY: 495 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 111896.40 TCPU 112035.77 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8049273E-01 (RES. CHARGE 8.53E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 111897.31 TCPU 112036.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 111897.32 TCPU 112036.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 112078.82 TCPU 112218.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 112079.88 TCPU 112219.49 NUMERICALLY INTEGRATED DENSITY 363.9996926306 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 112083.52 TCPU 112223.13 CYC 496 ETOT(AU) -4.399262803115E+03 DETOT 1.07E+01 tst 5.27E-02 PX 1.06E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 112120.30 TCPU 112259.95 DIIS TEST: 0.64564E+02 AT SCF CYCLE 496 - DIIS ACTIVE - HISTORY: 496 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 112146.03 TCPU 112285.72 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7982683E-01 (RES. CHARGE 2.29E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 112146.86 TCPU 112286.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 112146.87 TCPU 112286.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 112324.50 TCPU 112464.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 112325.58 TCPU 112465.51 NUMERICALLY INTEGRATED DENSITY 363.9996921637 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 112329.14 TCPU 112469.07 CYC 497 ETOT(AU) -4.404335038529E+03 DETOT -5.07E+00 tst 3.36E-02 PX 4.61E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 112366.82 TCPU 112506.80 DIIS TEST: 0.16555E+02 AT SCF CYCLE 497 - DIIS ACTIVE - HISTORY: 497 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 112384.08 TCPU 112524.07 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7929928E-01 (RES. CHARGE 2.27E-13;IT. 16) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 112385.01 TCPU 112525.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 112385.02 TCPU 112525.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 112559.13 TCPU 112699.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 112560.19 TCPU 112700.42 NUMERICALLY INTEGRATED DENSITY 363.9996932154 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 112563.82 TCPU 112704.05 CYC 498 ETOT(AU) -4.391724281988E+03 DETOT 1.26E+01 tst 4.06E-02 PX 6.96E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 112604.59 TCPU 112744.87 DIIS TEST: 0.36108E+02 AT SCF CYCLE 498 - DIIS ACTIVE - HISTORY: 498 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 112630.41 TCPU 112770.73 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8228272E-01 (RES. CHARGE 3.69E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 112631.26 TCPU 112771.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 112631.27 TCPU 112771.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 112803.87 TCPU 112944.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 112804.92 TCPU 112945.46 NUMERICALLY INTEGRATED DENSITY 363.9996924477 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 112808.30 TCPU 112948.85 CYC 499 ETOT(AU) -4.389933897751E+03 DETOT 1.79E+00 tst 5.73E-02 PX 4.53E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 112848.83 TCPU 112989.43 DIIS TEST: 0.20924E+02 AT SCF CYCLE 499 - DIIS ACTIVE - HISTORY: 499 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 112869.59 TCPU 113010.22 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8101966E-01 (RES. CHARGE 4.52E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 112870.37 TCPU 113011.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 112870.38 TCPU 113011.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 113048.39 TCPU 113189.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 113049.45 TCPU 113190.31 NUMERICALLY INTEGRATED DENSITY 363.9996931644 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 113053.30 TCPU 113194.16 CYC 500 ETOT(AU) -4.383553017929E+03 DETOT 6.38E+00 tst 3.22E-02 PX 5.03E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 113095.21 TCPU 113236.13 DIIS TEST: 0.23463E+02 AT SCF CYCLE 500 - DIIS ACTIVE - HISTORY: 500 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 113119.14 TCPU 113260.09 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8025045E-01 (RES. CHARGE 2.84E-14;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 113119.91 TCPU 113260.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 113119.93 TCPU 113260.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 113284.15 TCPU 113425.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 113285.19 TCPU 113426.36 NUMERICALLY INTEGRATED DENSITY 363.9996932840 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 113288.76 TCPU 113429.93 CYC 501 ETOT(AU) -4.378462759971E+03 DETOT 5.09E+00 tst 1.06E-02 PX 3.58E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 113333.92 TCPU 113475.15 DIIS TEST: 0.22366E+02 AT SCF CYCLE 501 - DIIS ACTIVE - HISTORY: 501 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 113354.76 TCPU 113496.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8219642E-01 (RES. CHARGE 3.13E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 113355.52 TCPU 113496.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 113355.53 TCPU 113496.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 113528.46 TCPU 113669.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 113529.51 TCPU 113671.00 NUMERICALLY INTEGRATED DENSITY 363.9996940232 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 113532.98 TCPU 113674.47 CYC 502 ETOT(AU) -4.372373369564E+03 DETOT 6.09E+00 tst 2.01E-02 PX 3.67E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 113570.87 TCPU 113712.41 DIIS TEST: 0.14441E+02 AT SCF CYCLE 502 - DIIS ACTIVE - HISTORY: 502 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 113589.59 TCPU 113731.15 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7924566E-01 (RES. CHARGE 2.65E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 113590.36 TCPU 113731.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 113590.37 TCPU 113731.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 113764.07 TCPU 113905.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 113765.12 TCPU 113906.90 NUMERICALLY INTEGRATED DENSITY 363.9996953056 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 113768.71 TCPU 113910.50 CYC 503 ETOT(AU) -4.359600681495E+03 DETOT 1.28E+01 tst 1.99E-02 PX 7.24E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 113813.89 TCPU 113955.75 DIIS TEST: 0.40507E+02 AT SCF CYCLE 503 - DIIS ACTIVE - HISTORY: 503 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 113841.80 TCPU 113983.68 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7902469E-01 (RES. CHARGE 2.84E-14;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 113842.56 TCPU 113984.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 113842.58 TCPU 113984.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 114014.95 TCPU 114157.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 114016.00 TCPU 114158.11 NUMERICALLY INTEGRATED DENSITY 363.9996954691 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 114019.59 TCPU 114161.63 CYC 504 ETOT(AU) -4.361285230907E+03 DETOT -1.68E+00 tst 2.24E-03 PX 1.90E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 114060.36 TCPU 114202.46 DIIS TEST: 0.12886E+02 AT SCF CYCLE 504 - DIIS ACTIVE - HISTORY: 504 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 114078.08 TCPU 114220.20 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8149890E-01 (RES. CHARGE 1.03E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 114078.82 TCPU 114220.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 114078.84 TCPU 114220.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 114254.53 TCPU 114396.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 114255.58 TCPU 114397.93 NUMERICALLY INTEGRATED DENSITY 363.9996960244 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 114259.17 TCPU 114401.52 CYC 505 ETOT(AU) -4.354099492081E+03 DETOT 7.19E+00 tst 1.35E-02 PX 2.91E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 114300.13 TCPU 114442.54 DIIS TEST: 0.24898E+02 AT SCF CYCLE 505 - DIIS ACTIVE - HISTORY: 505 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 114324.18 TCPU 114466.61 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7881165E-01 (RES. CHARGE 9.52E-10;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 114324.93 TCPU 114467.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 114324.94 TCPU 114467.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 114497.36 TCPU 114640.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 114498.41 TCPU 114641.07 NUMERICALLY INTEGRATED DENSITY 363.9996964629 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 114502.13 TCPU 114644.80 CYC 506 ETOT(AU) -4.352322528449E+03 DETOT 1.78E+00 tst 7.06E-03 PX 2.09E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 114538.75 TCPU 114681.47 DIIS TEST: 0.80529E+01 AT SCF CYCLE 506 - DIIS ACTIVE - HISTORY: 506 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 114558.07 TCPU 114700.81 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8248228E-01 (RES. CHARGE 1.45E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 114558.81 TCPU 114701.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 114558.82 TCPU 114701.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 114760.04 TCPU 114903.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 114761.08 TCPU 114904.09 NUMERICALLY INTEGRATED DENSITY 363.9996967553 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 114769.52 TCPU 114912.53 CYC 507 ETOT(AU) -4.340117188735E+03 DETOT 1.22E+01 tst 9.41E-03 PX 4.07E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 114811.49 TCPU 114954.56 DIIS TEST: 0.37054E+02 AT SCF CYCLE 507 - DIIS ACTIVE - HISTORY: 507 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 114835.77 TCPU 114978.87 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8116746E-01 (RES. CHARGE 1.99E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 114837.04 TCPU 114980.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 114837.14 TCPU 114980.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 115039.74 TCPU 115183.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 115040.78 TCPU 115184.15 NUMERICALLY INTEGRATED DENSITY 363.9996980366 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 115044.00 TCPU 115187.37 CYC 508 ETOT(AU) -4.339359936309E+03 DETOT 7.57E-01 tst 3.60E-03 PX 2.48E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 115082.74 TCPU 115226.17 DIIS TEST: 0.11681E+02 AT SCF CYCLE 508 - DIIS ACTIVE - HISTORY: 508 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 115101.27 TCPU 115244.72 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7966379E-01 (RES. CHARGE 1.71E-13;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 115102.53 TCPU 115245.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 115102.54 TCPU 115245.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 115270.56 TCPU 115414.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 115271.59 TCPU 115415.25 NUMERICALLY INTEGRATED DENSITY 363.9996978251 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 115275.20 TCPU 115418.88 CYC 509 ETOT(AU) -4.334562843123E+03 DETOT 4.80E+00 tst 5.03E-03 PX 2.37E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 115317.19 TCPU 115460.92 DIIS TEST: 0.95640E+01 AT SCF CYCLE 509 - DIIS ACTIVE - HISTORY: 509 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 115341.37 TCPU 115485.12 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7931746E-01 (RES. CHARGE 1.36E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 115342.15 TCPU 115485.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 115342.17 TCPU 115485.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 115554.22 TCPU 115698.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 115555.54 TCPU 115699.58 NUMERICALLY INTEGRATED DENSITY 363.9996992893 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 115563.26 TCPU 115707.31 CYC 510 ETOT(AU) -4.332590749161E+03 DETOT 1.97E+00 tst 1.87E-02 PX 1.59E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 115600.52 TCPU 115744.61 DIIS TEST: 0.51894E+01 AT SCF CYCLE 510 - DIIS ACTIVE - HISTORY: 510 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 115619.77 TCPU 115763.89 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.8105127E-01 (RES. CHARGE 1.19E-12;IT. 18) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 115620.82 TCPU 115764.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 115620.95 TCPU 115765.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 115798.40 TCPU 115942.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 115799.45 TCPU 115943.81 NUMERICALLY INTEGRATED DENSITY 363.9996992700 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 115802.96 TCPU 115947.32 CYC 511 ETOT(AU) -4.325247334890E+03 DETOT 7.34E+00 tst 1.21E-02 PX 2.55E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 115846.62 TCPU 115991.03 DIIS TEST: 0.14360E+02 AT SCF CYCLE 511 - DIIS ACTIVE - HISTORY: 511 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 115871.27 TCPU 116015.71 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7925947E-01 (RES. CHARGE 1.06E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 115872.34 TCPU 116016.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 115872.48 TCPU 116016.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 116036.38 TCPU 116181.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 116037.41 TCPU 116182.07 NUMERICALLY INTEGRATED DENSITY 363.9996993142 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 116040.77 TCPU 116185.43 CYC 512 ETOT(AU) -4.324529440309E+03 DETOT 7.18E-01 tst 3.17E-03 PX 1.39E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 116078.72 TCPU 116223.43 DIIS TEST: 0.47224E+01 AT SCF CYCLE 512 - DIIS ACTIVE - HISTORY: 512 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 116097.47 TCPU 116242.21 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7822423E-01 (RES. CHARGE 1.08E-07;IT. 38) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 116098.58 TCPU 116243.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 116098.59 TCPU 116243.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 116263.48 TCPU 116408.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 116264.51 TCPU 116409.46 NUMERICALLY INTEGRATED DENSITY 363.9997004666 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 116268.02 TCPU 116412.98 CYC 513 ETOT(AU) -4.320402345261E+03 DETOT 4.13E+00 tst 5.33E-03 PX 1.78E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 116307.26 TCPU 116452.27 DIIS TEST: 0.53224E+01 AT SCF CYCLE 513 - DIIS ACTIVE - HISTORY: 513 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 116328.97 TCPU 116474.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7829251E-01 (RES. CHARGE 1.78E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 116329.94 TCPU 116474.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 116329.95 TCPU 116474.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 116503.34 TCPU 116648.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 116504.37 TCPU 116649.64 NUMERICALLY INTEGRATED DENSITY 363.9997005032 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 116507.87 TCPU 116653.15 CYC 514 ETOT(AU) -4.316946329513E+03 DETOT 3.46E+00 tst 4.77E-03 PX 2.00E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 116545.70 TCPU 116691.02 DIIS TEST: 0.43649E+01 AT SCF CYCLE 514 - DIIS ACTIVE - HISTORY: 514 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 116569.32 TCPU 116714.67 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7813621E-01 (RES. CHARGE 1.80E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 116570.07 TCPU 116715.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 116570.08 TCPU 116715.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 116735.22 TCPU 116880.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 116736.25 TCPU 116881.82 NUMERICALLY INTEGRATED DENSITY 363.9997007820 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 116739.78 TCPU 116885.35 CYC 515 ETOT(AU) -4.315604227813E+03 DETOT 1.34E+00 tst 1.11E-03 PX 1.03E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 116776.58 TCPU 116922.20 DIIS TEST: 0.25479E+01 AT SCF CYCLE 515 - DIIS ACTIVE - HISTORY: 515 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 116795.99 TCPU 116941.64 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7780071E-01 (RES. CHARGE 2.27E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 116796.75 TCPU 116942.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 116796.76 TCPU 116942.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 116961.07 TCPU 117106.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 116962.11 TCPU 117107.97 NUMERICALLY INTEGRATED DENSITY 363.9997014966 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 116965.64 TCPU 117111.50 CYC 516 ETOT(AU) -4.311065040683E+03 DETOT 4.54E+00 tst 6.52E-03 PX 1.81E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 117003.36 TCPU 117149.27 DIIS TEST: 0.76925E+01 AT SCF CYCLE 516 - DIIS ACTIVE - HISTORY: 516 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 117027.81 TCPU 117173.75 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7731946E-01 (RES. CHARGE 1.86E-11;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 117028.58 TCPU 117174.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 117028.59 TCPU 117174.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 117192.66 TCPU 117338.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 117193.69 TCPU 117339.84 NUMERICALLY INTEGRATED DENSITY 363.9997016841 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 117197.27 TCPU 117343.43 CYC 517 ETOT(AU) -4.310133489256E+03 DETOT 9.32E-01 tst 2.35E-03 PX 9.84E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 117235.77 TCPU 117381.98 DIIS TEST: 0.21044E+01 AT SCF CYCLE 517 - DIIS ACTIVE - HISTORY: 517 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 117258.45 TCPU 117404.68 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7838981E-01 (RES. CHARGE 8.47E-12;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 117259.21 TCPU 117405.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 117259.22 TCPU 117405.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 117600.43 TCPU 117747.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 117601.45 TCPU 117748.13 NUMERICALLY INTEGRATED DENSITY 363.9997026729 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 117605.05 TCPU 117751.74 CYC 518 ETOT(AU) -4.307698098530E+03 DETOT 2.44E+00 tst 4.26E-03 PX 7.33E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 117641.16 TCPU 117787.90 DIIS TEST: 0.78928E+01 AT SCF CYCLE 518 - DIIS ACTIVE - HISTORY: 518 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 117662.01 TCPU 117808.77 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7780941E-01 (RES. CHARGE 6.80E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 117662.76 TCPU 117809.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 117662.77 TCPU 117809.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 117826.11 TCPU 117973.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 117827.13 TCPU 117974.11 NUMERICALLY INTEGRATED DENSITY 363.9997024133 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 117830.62 TCPU 117977.60 CYC 519 ETOT(AU) -4.307170726291E+03 DETOT 5.27E-01 tst 6.97E-04 PX 4.97E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 117865.71 TCPU 118012.73 DIIS TEST: 0.52011E+01 AT SCF CYCLE 519 - DIIS ACTIVE - HISTORY: 519 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 117890.28 TCPU 118037.34 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7786114E-01 (RES. CHARGE 1.39E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 117891.06 TCPU 118038.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 117891.08 TCPU 118038.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 118055.42 TCPU 118202.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 118056.46 TCPU 118203.74 NUMERICALLY INTEGRATED DENSITY 363.9997026731 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 118059.98 TCPU 118207.26 CYC 520 ETOT(AU) -4.306567473616E+03 DETOT 6.03E-01 tst 9.47E-05 PX 3.02E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 118097.93 TCPU 118245.25 DIIS TEST: 0.59286E+01 AT SCF CYCLE 520 - DIIS ACTIVE - HISTORY: 520 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 118121.95 TCPU 118269.31 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7782030E-01 (RES. CHARGE 9.39E-08;IT. 27) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 118122.68 TCPU 118270.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 118122.69 TCPU 118270.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 118281.63 TCPU 118429.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 118282.77 TCPU 118430.34 NUMERICALLY INTEGRATED DENSITY 363.9997026868 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 118288.87 TCPU 118436.44 CYC 521 ETOT(AU) -4.306472626791E+03 DETOT 9.48E-02 tst 7.24E-06 PX 3.77E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 118328.10 TCPU 118475.73 DIIS TEST: 0.62128E+01 AT SCF CYCLE 521 - DIIS ACTIVE - HISTORY: 521 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 118346.84 TCPU 118494.49 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7774832E-01 (RES. CHARGE 8.53E-14;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 118347.59 TCPU 118495.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 118347.60 TCPU 118495.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 118506.23 TCPU 118654.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 118507.26 TCPU 118655.11 NUMERICALLY INTEGRATED DENSITY 363.9997026692 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 118510.48 TCPU 118658.35 CYC 522 ETOT(AU) -4.306169688662E+03 DETOT 3.03E-01 tst 1.77E-05 PX 1.11E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 118546.63 TCPU 118694.54 DIIS TEST: 0.66858E+01 AT SCF CYCLE 522 - DIIS ACTIVE - HISTORY: 522 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 118567.89 TCPU 118715.83 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7786424E-01 (RES. CHARGE 6.37E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 118568.63 TCPU 118716.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 118568.64 TCPU 118716.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 118727.66 TCPU 118875.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 118728.69 TCPU 118876.84 NUMERICALLY INTEGRATED DENSITY 363.9997028104 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 118731.95 TCPU 118880.10 CYC 523 ETOT(AU) -4.306106089405E+03 DETOT 6.36E-02 tst 4.44E-05 PX 2.39E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 118770.67 TCPU 118918.87 DIIS TEST: 0.68116E+01 AT SCF CYCLE 523 - DIIS ACTIVE - HISTORY: 523 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 118797.67 TCPU 118945.90 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7786082E-01 (RES. CHARGE 2.05E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 118798.42 TCPU 118946.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 118798.43 TCPU 118946.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 118955.93 TCPU 119104.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 118956.96 TCPU 119105.40 NUMERICALLY INTEGRATED DENSITY 363.9997028364 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 118960.20 TCPU 119108.64 CYC 524 ETOT(AU) -4.306091853336E+03 DETOT 1.42E-02 tst 6.46E-07 PX 7.11E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 118997.72 TCPU 119146.21 DIIS TEST: 0.67946E+01 AT SCF CYCLE 524 - DIIS ACTIVE - HISTORY: 524 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 119019.67 TCPU 119168.20 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7787777E-01 (RES. CHARGE 1.68E-12;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 119020.77 TCPU 119169.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 119020.91 TCPU 119169.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 119203.08 TCPU 119351.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 119204.11 TCPU 119352.87 NUMERICALLY INTEGRATED DENSITY 363.9997028310 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 119207.31 TCPU 119356.07 CYC 525 ETOT(AU) -4.306088609805E+03 DETOT 3.24E-03 tst 4.21E-07 PX 2.18E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 119247.42 TCPU 119396.24 DIIS TEST: 0.67754E+01 AT SCF CYCLE 525 - DIIS ACTIVE - HISTORY: 525 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 119268.18 TCPU 119417.03 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7760544E-01 (RES. CHARGE 7.39E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 119268.99 TCPU 119417.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 119269.01 TCPU 119417.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 119424.93 TCPU 119573.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 119425.96 TCPU 119575.01 NUMERICALLY INTEGRATED DENSITY 363.9997028758 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 119429.13 TCPU 119578.18 CYC 526 ETOT(AU) -4.305969028712E+03 DETOT 1.20E-01 tst 9.83E-05 PX 4.58E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 119467.04 TCPU 119616.14 DIIS TEST: 0.72110E+01 AT SCF CYCLE 526 - DIIS ACTIVE - HISTORY: 526 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 119489.85 TCPU 119638.98 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7758657E-01 (RES. CHARGE 3.03E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 119490.59 TCPU 119639.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 119490.60 TCPU 119639.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 119655.25 TCPU 119804.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 119656.28 TCPU 119805.63 NUMERICALLY INTEGRATED DENSITY 363.9997028917 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 119660.13 TCPU 119809.49 CYC 527 ETOT(AU) -4.305942040416E+03 DETOT 2.70E-02 tst 6.69E-06 PX 1.93E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 119697.85 TCPU 119847.25 DIIS TEST: 0.71140E+01 AT SCF CYCLE 527 - DIIS ACTIVE - HISTORY: 527 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 119720.46 TCPU 119869.89 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7757818E-01 (RES. CHARGE 3.84E-12;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 119721.21 TCPU 119870.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 119721.22 TCPU 119870.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 119869.68 TCPU 120019.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 119870.81 TCPU 120020.43 NUMERICALLY INTEGRATED DENSITY 363.9997028836 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 119874.21 TCPU 120023.84 CYC 528 ETOT(AU) -4.305940005015E+03 DETOT 2.04E-03 tst 8.96E-06 PX 1.76E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 119912.78 TCPU 120062.45 DIIS TEST: 0.71930E+01 AT SCF CYCLE 528 - DIIS ACTIVE - HISTORY: 528 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 119936.26 TCPU 120085.95 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7756718E-01 (RES. CHARGE 6.74E-12;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 119937.01 TCPU 120086.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 119937.03 TCPU 120086.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 120155.73 TCPU 120305.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 120156.77 TCPU 120306.70 NUMERICALLY INTEGRATED DENSITY 363.9997028830 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 120169.49 TCPU 120319.43 CYC 529 ETOT(AU) -4.305932796656E+03 DETOT 7.21E-03 tst 2.30E-07 PX 7.60E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 120207.36 TCPU 120357.35 DIIS TEST: 0.71869E+01 AT SCF CYCLE 529 - DIIS ACTIVE - HISTORY: 529 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 120227.86 TCPU 120377.87 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7755621E-01 (RES. CHARGE 1.33E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 120228.84 TCPU 120378.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 120228.94 TCPU 120378.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 120387.13 TCPU 120537.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 120388.20 TCPU 120538.37 NUMERICALLY INTEGRATED DENSITY 363.9997028891 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 120391.48 TCPU 120541.63 CYC 530 ETOT(AU) -4.305957009357E+03 DETOT -2.42E-02 tst 3.54E-06 PX 3.17E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 120426.97 TCPU 120577.16 DIIS TEST: 0.71167E+01 AT SCF CYCLE 530 - DIIS ACTIVE - HISTORY: 530 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 120445.90 TCPU 120596.11 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7774409E-01 (RES. CHARGE 3.63E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 120446.65 TCPU 120596.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 120446.66 TCPU 120596.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 120713.44 TCPU 120863.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 120714.47 TCPU 120864.97 NUMERICALLY INTEGRATED DENSITY 363.9997028830 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 120717.75 TCPU 120868.25 CYC 531 ETOT(AU) -4.305946547648E+03 DETOT 1.05E-02 tst 1.23E-05 PX 6.63E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 120755.99 TCPU 120906.53 DIIS TEST: 0.68851E+01 AT SCF CYCLE 531 - DIIS ACTIVE - HISTORY: 531 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 120783.35 TCPU 120933.92 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7773778E-01 (RES. CHARGE 4.26E-13;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 120784.32 TCPU 120934.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 120784.43 TCPU 120935.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 120946.07 TCPU 121096.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 120947.10 TCPU 121097.84 NUMERICALLY INTEGRATED DENSITY 363.9997028823 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 120950.35 TCPU 121101.10 CYC 532 ETOT(AU) -4.305949528595E+03 DETOT -2.98E-03 tst 1.93E-07 PX 1.62E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 120986.37 TCPU 121137.15 DIIS TEST: 0.68309E+01 AT SCF CYCLE 532 - DIIS ACTIVE - HISTORY: 532 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 121008.36 TCPU 121159.17 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7772179E-01 (RES. CHARGE 1.91E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 121009.14 TCPU 121159.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 121009.15 TCPU 121159.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 121153.19 TCPU 121304.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 121154.23 TCPU 121305.19 NUMERICALLY INTEGRATED DENSITY 363.9997028827 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 121157.46 TCPU 121308.42 CYC 533 ETOT(AU) -4.305899242481E+03 DETOT 5.03E-02 tst 2.14E-06 PX 1.10E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 121194.94 TCPU 121345.94 DIIS TEST: 0.69398E+01 AT SCF CYCLE 533 - DIIS ACTIVE - HISTORY: 533 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 121215.29 TCPU 121366.32 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7757659E-01 (RES. CHARGE 4.79E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 121216.06 TCPU 121367.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 121216.07 TCPU 121367.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 121360.10 TCPU 121511.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 121361.14 TCPU 121512.31 NUMERICALLY INTEGRATED DENSITY 363.9997028694 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 121364.45 TCPU 121515.62 CYC 534 ETOT(AU) -4.305778952064E+03 DETOT 1.20E-01 tst 4.58E-05 PX 4.23E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 121400.62 TCPU 121551.84 DIIS TEST: 0.70365E+01 AT SCF CYCLE 534 - DIIS ACTIVE - HISTORY: 534 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 121422.95 TCPU 121574.19 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7760494E-01 (RES. CHARGE 1.17E-12;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 121423.69 TCPU 121574.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 121423.70 TCPU 121574.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 121567.61 TCPU 121718.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 121568.65 TCPU 121720.04 NUMERICALLY INTEGRATED DENSITY 363.9997029049 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 121571.91 TCPU 121723.30 CYC 535 ETOT(AU) -4.305784101674E+03 DETOT -5.15E-03 tst 1.04E-05 PX 1.77E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 121607.19 TCPU 121758.62 DIIS TEST: 0.69509E+01 AT SCF CYCLE 535 - DIIS ACTIVE - HISTORY: 535 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 121629.21 TCPU 121780.67 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7785486E-01 (RES. CHARGE 1.81E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 121629.94 TCPU 121781.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 121629.95 TCPU 121781.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 121799.26 TCPU 121950.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 121800.37 TCPU 121952.00 NUMERICALLY INTEGRATED DENSITY 363.9997029884 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 121804.45 TCPU 121956.09 CYC 536 ETOT(AU) -4.305634546824E+03 DETOT 1.50E-01 tst 6.80E-05 PX 3.65E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 121839.26 TCPU 121990.93 DIIS TEST: 0.74790E+01 AT SCF CYCLE 536 - DIIS ACTIVE - HISTORY: 536 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 121859.93 TCPU 122011.63 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7786658E-01 (RES. CHARGE 2.81E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 121860.78 TCPU 122012.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 121860.79 TCPU 122012.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 122009.10 TCPU 122160.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 122010.21 TCPU 122162.06 NUMERICALLY INTEGRATED DENSITY 363.9997030676 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 122013.51 TCPU 122165.37 CYC 537 ETOT(AU) -4.305712406823E+03 DETOT -7.79E-02 tst 2.40E-05 PX 6.33E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 122050.12 TCPU 122202.02 DIIS TEST: 0.73094E+01 AT SCF CYCLE 537 - DIIS ACTIVE - HISTORY: 537 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 122071.25 TCPU 122223.17 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7796698E-01 (RES. CHARGE 5.68E-14;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 122072.00 TCPU 122223.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 122072.01 TCPU 122223.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 122217.46 TCPU 122369.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 122218.48 TCPU 122370.55 NUMERICALLY INTEGRATED DENSITY 363.9997029410 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 122221.57 TCPU 122373.65 CYC 538 ETOT(AU) -4.305651225958E+03 DETOT 6.12E-02 tst 8.85E-05 PX 6.20E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 122256.12 TCPU 122408.23 DIIS TEST: 0.76044E+01 AT SCF CYCLE 538 - DIIS ACTIVE - HISTORY: 538 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 122278.34 TCPU 122430.48 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7758797E-01 (RES. CHARGE 1.23E-06;IT. 53) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 122279.12 TCPU 122431.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 122279.13 TCPU 122431.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 122427.48 TCPU 122579.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 122428.51 TCPU 122580.80 NUMERICALLY INTEGRATED DENSITY 363.9997029136 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 122431.64 TCPU 122583.93 CYC 539 ETOT(AU) -4.305792154308E+03 DETOT -1.41E-01 tst 9.94E-05 PX 3.88E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 122466.15 TCPU 122618.48 DIIS TEST: 0.67579E+01 AT SCF CYCLE 539 - DIIS ACTIVE - HISTORY: 539 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 122485.17 TCPU 122637.52 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7786109E-01 (RES. CHARGE 4.74E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 122486.07 TCPU 122638.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 122486.09 TCPU 122638.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 122649.96 TCPU 122802.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 122650.98 TCPU 122803.50 NUMERICALLY INTEGRATED DENSITY 363.9997029746 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 122654.10 TCPU 122806.62 CYC 540 ETOT(AU) -4.305837514831E+03 DETOT -4.54E-02 tst 8.16E-05 PX 1.11E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 122690.82 TCPU 122843.38 DIIS TEST: 0.52570E+01 AT SCF CYCLE 540 - DIIS ACTIVE - HISTORY: 540 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 122710.15 TCPU 122862.74 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7701663E-01 (RES. CHARGE 5.41E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 122710.90 TCPU 122863.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 122710.91 TCPU 122863.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 122854.93 TCPU 123007.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 122855.96 TCPU 123008.69 NUMERICALLY INTEGRATED DENSITY 363.9997032032 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 122858.87 TCPU 123011.60 CYC 541 ETOT(AU) -4.305416727549E+03 DETOT 4.21E-01 tst 1.68E-04 PX 3.39E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 122896.85 TCPU 123049.63 DIIS TEST: 0.31722E+01 AT SCF CYCLE 541 - DIIS ACTIVE - HISTORY: 541 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 122916.47 TCPU 123069.27 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7718228E-01 (RES. CHARGE 1.65E-10;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 122917.25 TCPU 123070.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 122917.26 TCPU 123070.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 123061.28 TCPU 123214.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 123062.30 TCPU 123215.26 NUMERICALLY INTEGRATED DENSITY 363.9997031834 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 123065.26 TCPU 123218.21 CYC 542 ETOT(AU) -4.304136693003E+03 DETOT 1.28E+00 tst 1.00E-03 PX 7.18E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 123099.89 TCPU 123252.89 DIIS TEST: 0.33955E+01 AT SCF CYCLE 542 - DIIS ACTIVE - HISTORY: 542 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 123123.55 TCPU 123276.56 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7625039E-01 (RES. CHARGE 1.14E-12;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 123124.29 TCPU 123277.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 123124.30 TCPU 123277.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 123304.83 TCPU 123458.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 123305.86 TCPU 123459.07 NUMERICALLY INTEGRATED DENSITY 363.9997032956 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 123308.75 TCPU 123461.96 CYC 543 ETOT(AU) -4.303773758863E+03 DETOT 3.63E-01 tst 5.30E-04 PX 4.12E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 123346.80 TCPU 123500.05 DIIS TEST: 0.74946E+00 AT SCF CYCLE 543 - DIIS ACTIVE - HISTORY: 543 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 123365.98 TCPU 123519.25 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7618011E-01 (RES. CHARGE 5.30E-11;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 123366.70 TCPU 123519.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 123366.72 TCPU 123519.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 123567.11 TCPU 123720.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 123568.16 TCPU 123721.65 NUMERICALLY INTEGRATED DENSITY 363.9997035184 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 123572.18 TCPU 123725.66 CYC 544 ETOT(AU) -4.302585796787E+03 DETOT 1.19E+00 tst 9.47E-05 PX 5.86E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 123608.61 TCPU 123762.14 DIIS TEST: 0.49276E+00 AT SCF CYCLE 544 - DIIS ACTIVE - HISTORY: 544 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 123631.64 TCPU 123785.20 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7606297E-01 (RES. CHARGE 8.24E-13;IT. 14) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 123632.39 TCPU 123785.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 123632.40 TCPU 123785.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 123782.71 TCPU 123936.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 123783.75 TCPU 123937.46 NUMERICALLY INTEGRATED DENSITY 363.9997036074 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 123787.00 TCPU 123940.71 CYC 545 ETOT(AU) -4.301986014441E+03 DETOT 6.00E-01 tst 1.31E-04 PX 3.25E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 123823.08 TCPU 123976.83 DIIS TEST: 0.43802E+00 AT SCF CYCLE 545 - DIIS ACTIVE - HISTORY: 545 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 123842.24 TCPU 123996.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7568700E-01 (RES. CHARGE 7.36E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 123843.02 TCPU 123996.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 123843.03 TCPU 123996.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 123992.74 TCPU 124146.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 123993.77 TCPU 124147.70 NUMERICALLY INTEGRATED DENSITY 363.9997035271 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 123997.03 TCPU 124150.96 CYC 546 ETOT(AU) -4.301449242620E+03 DETOT 5.37E-01 tst 4.10E-05 PX 2.63E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 124032.20 TCPU 124186.17 DIIS TEST: 0.45974E+00 AT SCF CYCLE 546 - DIIS ACTIVE - HISTORY: 546 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 124055.28 TCPU 124209.28 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7550545E-01 (RES. CHARGE 1.20E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 124056.03 TCPU 124210.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 124056.04 TCPU 124210.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 124203.36 TCPU 124357.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 124204.40 TCPU 124358.55 NUMERICALLY INTEGRATED DENSITY 363.9997036301 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 124208.96 TCPU 124363.11 CYC 547 ETOT(AU) -4.301182612441E+03 DETOT 2.67E-01 tst 6.53E-06 PX 1.77E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 124247.38 TCPU 124401.57 DIIS TEST: 0.45031E+00 AT SCF CYCLE 547 - DIIS ACTIVE - HISTORY: 547 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 124272.34 TCPU 124426.56 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7550124E-01 (RES. CHARGE 1.01E-11;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 124273.12 TCPU 124427.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 124273.13 TCPU 124427.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 124455.00 TCPU 124609.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 124456.03 TCPU 124610.45 NUMERICALLY INTEGRATED DENSITY 363.9997036398 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 124459.30 TCPU 124613.72 CYC 548 ETOT(AU) -4.301144615824E+03 DETOT 3.80E-02 tst 2.04E-07 PX 2.63E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 124495.34 TCPU 124649.80 DIIS TEST: 0.45267E+00 AT SCF CYCLE 548 - DIIS ACTIVE - HISTORY: 548 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 124518.00 TCPU 124672.48 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7550175E-01 (RES. CHARGE 1.33E-11;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 124518.79 TCPU 124673.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 124518.80 TCPU 124673.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 124676.41 TCPU 124831.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 124677.46 TCPU 124832.10 NUMERICALLY INTEGRATED DENSITY 363.9997036358 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 124680.77 TCPU 124835.42 CYC 549 ETOT(AU) -4.301121143367E+03 DETOT 2.35E-02 tst 6.27E-08 PX 9.72E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 124716.38 TCPU 124871.07 DIIS TEST: 0.44413E+00 AT SCF CYCLE 549 - DIIS ACTIVE - HISTORY: 549 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 124737.52 TCPU 124892.23 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7553305E-01 (RES. CHARGE 3.13E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 124738.24 TCPU 124892.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 124738.26 TCPU 124892.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 124935.72 TCPU 125090.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 124936.77 TCPU 125091.69 NUMERICALLY INTEGRATED DENSITY 363.9997037109 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 124944.75 TCPU 125099.68 CYC 550 ETOT(AU) -4.301051415315E+03 DETOT 6.97E-02 tst 4.88E-06 PX 2.29E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 124979.33 TCPU 125134.30 DIIS TEST: 0.48553E+00 AT SCF CYCLE 550 - DIIS ACTIVE - HISTORY: 550 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 125000.94 TCPU 125155.93 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7538900E-01 (RES. CHARGE 2.84E-14;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 125001.66 TCPU 125156.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 125001.68 TCPU 125156.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 125145.46 TCPU 125300.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 125146.51 TCPU 125301.65 NUMERICALLY INTEGRATED DENSITY 363.9997036860 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 125149.83 TCPU 125304.97 CYC 551 ETOT(AU) -4.300966013224E+03 DETOT 8.54E-02 tst 2.93E-06 PX 4.84E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 125186.08 TCPU 125341.26 DIIS TEST: 0.44519E+00 AT SCF CYCLE 551 - DIIS ACTIVE - HISTORY: 551 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 125205.02 TCPU 125360.22 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7562129E-01 (RES. CHARGE 1.14E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 125205.75 TCPU 125360.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 125205.76 TCPU 125360.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 125350.02 TCPU 125505.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 125351.08 TCPU 125506.43 NUMERICALLY INTEGRATED DENSITY 363.9997037234 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 125354.41 TCPU 125509.77 CYC 552 ETOT(AU) -4.300767891548E+03 DETOT 1.98E-01 tst 3.97E-05 PX 7.13E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 125390.89 TCPU 125546.29 DIIS TEST: 0.45904E+00 AT SCF CYCLE 552 - DIIS ACTIVE - HISTORY: 552 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 125412.14 TCPU 125567.56 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7547281E-01 (RES. CHARGE 2.84E-14;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 125412.87 TCPU 125568.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 125412.88 TCPU 125568.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 125560.17 TCPU 125715.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 125561.22 TCPU 125716.79 NUMERICALLY INTEGRATED DENSITY 363.9997036699 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 125564.56 TCPU 125720.13 CYC 553 ETOT(AU) -4.300586174226E+03 DETOT 1.82E-01 tst 7.74E-06 PX 1.02E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 125600.78 TCPU 125756.40 DIIS TEST: 0.37077E+00 AT SCF CYCLE 553 - DIIS ACTIVE - HISTORY: 553 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 125618.72 TCPU 125774.35 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7528524E-01 (RES. CHARGE 5.68E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 125619.54 TCPU 125775.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 125619.55 TCPU 125775.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 125763.71 TCPU 125919.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 125764.75 TCPU 125920.53 NUMERICALLY INTEGRATED DENSITY 363.9997038052 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 125767.96 TCPU 125923.74 CYC 554 ETOT(AU) -4.300118178581E+03 DETOT 4.68E-01 tst 2.11E-05 PX 2.17E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 125804.44 TCPU 125960.27 DIIS TEST: 0.37285E+00 AT SCF CYCLE 554 - DIIS ACTIVE - HISTORY: 554 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 125824.28 TCPU 125980.13 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7516700E-01 (RES. CHARGE 2.86E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 125825.04 TCPU 125980.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 125825.05 TCPU 125980.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 125968.64 TCPU 126124.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 125969.68 TCPU 126125.68 NUMERICALLY INTEGRATED DENSITY 363.9997037133 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 125972.95 TCPU 126128.95 CYC 555 ETOT(AU) -4.299503054957E+03 DETOT 6.15E-01 tst 4.87E-05 PX 2.88E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 126009.64 TCPU 126165.68 DIIS TEST: 0.25945E+00 AT SCF CYCLE 555 - DIIS ACTIVE - HISTORY: 555 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 126032.02 TCPU 126188.08 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7504966E-01 (RES. CHARGE 1.14E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 126032.76 TCPU 126188.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 126032.77 TCPU 126188.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 126176.38 TCPU 126332.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 126177.42 TCPU 126333.63 NUMERICALLY INTEGRATED DENSITY 363.9997038054 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 126180.69 TCPU 126336.90 CYC 556 ETOT(AU) -4.299107876923E+03 DETOT 3.95E-01 tst 8.61E-06 PX 2.53E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 126216.94 TCPU 126373.20 DIIS TEST: 0.24402E+00 AT SCF CYCLE 556 - DIIS ACTIVE - HISTORY: 556 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 126236.57 TCPU 126392.85 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7511301E-01 (RES. CHARGE 7.39E-13;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 126237.38 TCPU 126393.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 126237.40 TCPU 126393.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 126380.94 TCPU 126537.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 126381.99 TCPU 126538.41 NUMERICALLY INTEGRATED DENSITY 363.9997038331 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 126385.28 TCPU 126541.71 CYC 557 ETOT(AU) -4.298831107262E+03 DETOT 2.77E-01 tst 4.64E-06 PX 1.14E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 126423.18 TCPU 126579.65 DIIS TEST: 0.23352E+00 AT SCF CYCLE 557 - DIIS ACTIVE - HISTORY: 557 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 126445.37 TCPU 126601.87 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7494005E-01 (RES. CHARGE 6.85E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 126446.12 TCPU 126602.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 126446.13 TCPU 126602.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 126589.77 TCPU 126746.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 126590.81 TCPU 126747.45 NUMERICALLY INTEGRATED DENSITY 363.9997038244 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 126594.06 TCPU 126750.70 CYC 558 ETOT(AU) -4.298642323166E+03 DETOT 1.89E-01 tst 2.08E-06 PX 9.80E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 126631.21 TCPU 126787.90 DIIS TEST: 0.18722E+00 AT SCF CYCLE 558 - DIIS ACTIVE - HISTORY: 558 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 126649.97 TCPU 126806.68 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7478582E-01 (RES. CHARGE 1.53E-12;IT. 12) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 126650.70 TCPU 126807.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 126650.72 TCPU 126807.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 126795.04 TCPU 126951.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 126796.08 TCPU 126952.93 NUMERICALLY INTEGRATED DENSITY 363.9997038865 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 126799.32 TCPU 126956.18 CYC 559 ETOT(AU) -4.298265321920E+03 DETOT 3.77E-01 tst 9.19E-06 PX 1.73E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 126836.29 TCPU 126993.18 DIIS TEST: 0.16024E+00 AT SCF CYCLE 559 - DIIS ACTIVE - HISTORY: 559 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 126861.98 TCPU 127018.91 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7475274E-01 (RES. CHARGE 8.81E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 126862.74 TCPU 127019.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 126862.75 TCPU 127019.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 127007.34 TCPU 127164.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 127008.38 TCPU 127165.46 NUMERICALLY INTEGRATED DENSITY 363.9997038930 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 127011.69 TCPU 127168.76 CYC 560 ETOT(AU) -4.298203625488E+03 DETOT 6.17E-02 tst 3.71E-06 PX 5.01E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 127054.94 TCPU 127212.07 DIIS TEST: 0.14814E+00 AT SCF CYCLE 560 - DIIS ACTIVE - HISTORY: 560 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 127076.47 TCPU 127233.62 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7470114E-01 (RES. CHARGE 4.99E-11;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 127077.25 TCPU 127234.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 127077.26 TCPU 127234.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 127221.81 TCPU 127379.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 127222.85 TCPU 127380.15 NUMERICALLY INTEGRATED DENSITY 363.9997038912 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 127226.06 TCPU 127383.37 CYC 561 ETOT(AU) -4.298121076207E+03 DETOT 8.25E-02 tst 2.75E-06 PX 4.03E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 127267.92 TCPU 127425.27 DIIS TEST: 0.97835E-01 AT SCF CYCLE 561 - DIIS ACTIVE - HISTORY: 561 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 127290.52 TCPU 127447.89 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7480809E-01 (RES. CHARGE 7.90E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 127291.36 TCPU 127448.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 127291.37 TCPU 127448.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 127443.66 TCPU 127601.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 127444.71 TCPU 127602.24 NUMERICALLY INTEGRATED DENSITY 363.9997038928 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 127447.95 TCPU 127605.49 CYC 562 ETOT(AU) -4.298086667184E+03 DETOT 3.44E-02 tst 2.81E-06 PX 3.77E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 127490.14 TCPU 127647.73 DIIS TEST: 0.56869E-01 AT SCF CYCLE 562 - DIIS ACTIVE - HISTORY: 562 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 127508.34 TCPU 127665.94 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7477312E-01 (RES. CHARGE 2.56E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 127509.09 TCPU 127666.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 127509.11 TCPU 127666.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 127653.68 TCPU 127811.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 127654.73 TCPU 127812.48 NUMERICALLY INTEGRATED DENSITY 363.9997038548 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 127657.95 TCPU 127815.71 CYC 563 ETOT(AU) -4.298527753454E+03 DETOT -4.41E-01 tst 1.16E-05 PX 1.89E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 127701.57 TCPU 127859.37 DIIS TEST: 0.51738E-01 AT SCF CYCLE 563 - DIIS ACTIVE - HISTORY: 563 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 127722.23 TCPU 127880.05 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7500995E-01 (RES. CHARGE 2.17E-10;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 127723.00 TCPU 127880.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 127723.02 TCPU 127880.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 127867.80 TCPU 128025.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 127868.84 TCPU 128026.82 NUMERICALLY INTEGRATED DENSITY 363.9997038218 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 127872.15 TCPU 128030.13 CYC 564 ETOT(AU) -4.298995339246E+03 DETOT -4.68E-01 tst 1.34E-05 PX 2.42E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 127915.83 TCPU 128073.85 DIIS TEST: 0.10608E-01 AT SCF CYCLE 564 - DIIS ACTIVE - HISTORY: 564 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 127939.89 TCPU 128097.94 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7503826E-01 (RES. CHARGE 2.76E-12;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 127940.62 TCPU 128098.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 127940.63 TCPU 128098.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 128086.47 TCPU 128244.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 128087.52 TCPU 128245.72 NUMERICALLY INTEGRATED DENSITY 363.9997038110 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 128090.88 TCPU 128249.09 CYC 565 ETOT(AU) -4.299152258911E+03 DETOT -1.57E-01 tst 1.98E-06 PX 7.43E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 128134.13 TCPU 128292.38 DIIS TEST: 0.93939E-02 AT SCF CYCLE 565 - DIIS ACTIVE - HISTORY: 565 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 128154.81 TCPU 128313.08 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7509124E-01 (RES. CHARGE 1.42E-13;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 128155.56 TCPU 128313.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 128155.57 TCPU 128313.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 128378.47 TCPU 128536.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 128379.53 TCPU 128538.04 NUMERICALLY INTEGRATED DENSITY 363.9997038223 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 128382.84 TCPU 128541.36 CYC 566 ETOT(AU) -4.299241337329E+03 DETOT -8.91E-02 tst 1.84E-06 PX 4.92E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 128425.43 TCPU 128583.99 DIIS TEST: 0.39171E-02 AT SCF CYCLE 566 - DIIS ACTIVE - HISTORY: 566 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 128450.47 TCPU 128609.06 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7507191E-01 (RES. CHARGE 1.17E-12;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 128451.23 TCPU 128609.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 128451.24 TCPU 128609.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 128596.76 TCPU 128755.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 128597.81 TCPU 128756.55 NUMERICALLY INTEGRATED DENSITY 363.9997038269 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 128601.15 TCPU 128759.90 CYC 567 ETOT(AU) -4.299240390598E+03 DETOT 9.47E-04 tst 8.06E-08 PX 1.10E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 128652.19 TCPU 128810.99 DIIS TEST: 0.35119E-02 AT SCF CYCLE 567 - DIIS ACTIVE - HISTORY: 567 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 128669.62 TCPU 128828.44 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7503895E-01 (RES. CHARGE 2.56E-13;IT. 10) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 128670.37 TCPU 128829.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 128670.38 TCPU 128829.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 128825.88 TCPU 128984.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 128826.92 TCPU 128985.90 NUMERICALLY INTEGRATED DENSITY 363.9997038380 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 128831.27 TCPU 128990.26 CYC 568 ETOT(AU) -4.299178388317E+03 DETOT 6.20E-02 tst 8.54E-07 PX 4.97E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 128868.58 TCPU 129027.61 DIIS TEST: 0.47479E-03 AT SCF CYCLE 568 - DIIS ACTIVE - HISTORY: 568 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 128894.23 TCPU 129053.29 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7503774E-01 (RES. CHARGE 7.40E-11;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 128895.00 TCPU 129054.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 128895.01 TCPU 129054.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 129044.23 TCPU 129203.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 129045.29 TCPU 129204.50 NUMERICALLY INTEGRATED DENSITY 363.9997038418 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 129048.62 TCPU 129207.83 CYC 569 ETOT(AU) -4.299188059835E+03 DETOT -9.67E-03 tst 3.45E-08 PX 1.07E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 129087.61 TCPU 129246.86 DIIS TEST: 0.43634E-03 AT SCF CYCLE 569 - DIIS ACTIVE - HISTORY: 569 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 129107.88 TCPU 129267.15 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7503750E-01 (RES. CHARGE 1.14E-13;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 129108.62 TCPU 129267.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 129108.63 TCPU 129267.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 129254.84 TCPU 129414.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 129255.89 TCPU 129415.32 NUMERICALLY INTEGRATED DENSITY 363.9997038419 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 129259.16 TCPU 129418.60 CYC 570 ETOT(AU) -4.299195010918E+03 DETOT -6.95E-03 tst 7.52E-08 PX 1.30E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 129296.73 TCPU 129456.20 DIIS TEST: 0.10465E-03 AT SCF CYCLE 570 - DIIS ACTIVE - HISTORY: 570 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 129321.94 TCPU 129481.44 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7503605E-01 (RES. CHARGE 7.39E-13;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 129322.69 TCPU 129482.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 129322.70 TCPU 129482.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 129474.85 TCPU 129634.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 129475.90 TCPU 129635.56 NUMERICALLY INTEGRATED DENSITY 363.9997038424 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 129479.16 TCPU 129638.83 CYC 571 ETOT(AU) -4.299190024132E+03 DETOT 4.99E-03 tst 7.28E-09 PX 5.70E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 129519.04 TCPU 129678.75 DIIS TEST: 0.29290E-04 AT SCF CYCLE 571 - DIIS ACTIVE - HISTORY: 571 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 129538.19 TCPU 129697.92 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7503028E-01 (RES. CHARGE 1.15E-10;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 129539.09 TCPU 129698.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 129539.17 TCPU 129698.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 129699.51 TCPU 129859.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 129700.55 TCPU 129860.45 NUMERICALLY INTEGRATED DENSITY 363.9997038449 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 129703.79 TCPU 129863.69 CYC 572 ETOT(AU) -4.299170850995E+03 DETOT 1.92E-02 tst 3.00E-08 PX 1.21E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 129742.86 TCPU 129902.80 DIIS TEST: 0.95528E-05 AT SCF CYCLE 572 - DIIS ACTIVE - HISTORY: 572 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 129769.76 TCPU 129929.73 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502978E-01 (RES. CHARGE 7.53E-12;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 129770.52 TCPU 129930.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 129770.53 TCPU 129930.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 129915.15 TCPU 130075.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 129916.22 TCPU 130076.34 NUMERICALLY INTEGRATED DENSITY 363.9997038454 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 129919.57 TCPU 130079.70 CYC 573 ETOT(AU) -4.299170749842E+03 DETOT 1.01E-04 tst 1.19E-09 PX 2.20E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 129958.32 TCPU 130118.49 DIIS TEST: 0.35460E-05 AT SCF CYCLE 573 - DIIS ACTIVE - HISTORY: 572 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 129977.89 TCPU 130138.08 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502895E-01 (RES. CHARGE 1.71E-10;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 129978.81 TCPU 130139.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 129978.82 TCPU 130139.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 130123.44 TCPU 130283.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 130124.50 TCPU 130284.83 NUMERICALLY INTEGRATED DENSITY 363.9997038452 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 130127.84 TCPU 130288.18 CYC 574 ETOT(AU) -4.299169246377E+03 DETOT 1.50E-03 tst 1.90E-09 PX 4.22E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 130166.25 TCPU 130326.64 DIIS TEST: 0.14887E-05 AT SCF CYCLE 574 - DIIS ACTIVE - HISTORY: 573 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 130192.08 TCPU 130352.49 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502892E-01 (RES. CHARGE 0.00E+00;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 130192.88 TCPU 130353.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 130192.89 TCPU 130353.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 130338.54 TCPU 130499.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 130339.59 TCPU 130500.15 NUMERICALLY INTEGRATED DENSITY 363.9997038452 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 130342.99 TCPU 130503.55 CYC 575 ETOT(AU) -4.299169738744E+03 DETOT -4.92E-04 tst 2.11E-10 PX 1.02E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 130380.38 TCPU 130540.99 DIIS TEST: 0.79880E-06 AT SCF CYCLE 575 - DIIS ACTIVE - HISTORY: 573 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 130400.31 TCPU 130560.94 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502900E-01 (RES. CHARGE 9.95E-13;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 130401.07 TCPU 130561.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 130401.08 TCPU 130561.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 130549.19 TCPU 130709.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 130550.23 TCPU 130711.01 NUMERICALLY INTEGRATED DENSITY 363.9997038450 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 130553.48 TCPU 130714.27 CYC 576 ETOT(AU) -4.299170456377E+03 DETOT -7.18E-04 tst 6.72E-10 PX 2.59E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 130591.47 TCPU 130752.30 DIIS TEST: 0.25693E-06 AT SCF CYCLE 576 - DIIS ACTIVE - HISTORY: 574 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 130616.88 TCPU 130777.73 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502942E-01 (RES. CHARGE 6.37E-11;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 130617.63 TCPU 130778.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 130617.64 TCPU 130778.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 130764.21 TCPU 130925.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 130765.26 TCPU 130926.27 NUMERICALLY INTEGRATED DENSITY 363.9997038449 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 130768.54 TCPU 130929.55 CYC 577 ETOT(AU) -4.299171265009E+03 DETOT -8.09E-04 tst 9.17E-11 PX 6.59E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 130807.66 TCPU 130968.71 DIIS TEST: 0.96522E-07 AT SCF CYCLE 577 - DIIS ACTIVE - HISTORY: 572 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 130827.91 TCPU 130988.98 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502975E-01 (RES. CHARGE 2.86E-11;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 130828.66 TCPU 130989.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 130828.67 TCPU 130989.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 130975.81 TCPU 131137.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 130976.85 TCPU 131138.08 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 130980.21 TCPU 131141.44 CYC 578 ETOT(AU) -4.299173068629E+03 DETOT -1.80E-03 tst 4.23E-10 PX 1.65E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 131018.01 TCPU 131179.28 DIIS TEST: 0.10188E-06 AT SCF CYCLE 578 - DIIS ACTIVE - HISTORY: 572 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 131044.05 TCPU 131205.35 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502973E-01 (RES. CHARGE 0.00E+00;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 131044.81 TCPU 131206.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 131044.82 TCPU 131206.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 131191.94 TCPU 131353.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 131192.99 TCPU 131354.45 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 131196.26 TCPU 131357.71 CYC 579 ETOT(AU) -4.299172853132E+03 DETOT 2.15E-04 tst 1.44E-11 PX 2.88E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 131234.02 TCPU 131395.52 DIIS TEST: 0.30473E-07 AT SCF CYCLE 579 - DIIS ACTIVE - HISTORY: 572 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 131253.98 TCPU 131415.50 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502987E-01 (RES. CHARGE 4.49E-12;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 131254.73 TCPU 131416.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 131254.74 TCPU 131416.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 131402.66 TCPU 131564.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 131403.71 TCPU 131565.39 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 131407.63 TCPU 131569.31 CYC 580 ETOT(AU) -4.299173047053E+03 DETOT -1.94E-04 tst 4.81E-11 PX 7.02E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 131445.34 TCPU 131607.06 DIIS TEST: 0.13995E-07 AT SCF CYCLE 580 - DIIS ACTIVE - HISTORY: 572 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 131471.29 TCPU 131633.03 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502988E-01 (RES. CHARGE 5.16E-10;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 131472.02 TCPU 131633.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 131472.04 TCPU 131633.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 131684.65 TCPU 131846.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 131685.69 TCPU 131847.67 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 131689.07 TCPU 131851.05 CYC 581 ETOT(AU) -4.299173122856E+03 DETOT -7.58E-05 tst 6.77E-12 PX 1.17E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 131727.64 TCPU 131889.66 DIIS TEST: 0.50134E-08 AT SCF CYCLE 581 - DIIS ACTIVE - HISTORY: 571 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 131747.84 TCPU 131909.88 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502991E-01 (RES. CHARGE 1.14E-13;IT. 6) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 131748.60 TCPU 131910.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 131748.61 TCPU 131910.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 131898.35 TCPU 132060.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 131899.39 TCPU 132061.58 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 131902.57 TCPU 132064.77 CYC 582 ETOT(AU) -4.299173292122E+03 DETOT -1.69E-04 tst 1.13E-11 PX 2.90E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 131939.15 TCPU 132101.39 DIIS TEST: 0.45004E-08 AT SCF CYCLE 582 - DIIS ACTIVE - HISTORY: 568 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 131959.53 TCPU 132121.79 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502991E-01 (RES. CHARGE 5.76E-11;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 131960.30 TCPU 132122.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 131960.32 TCPU 132122.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 132109.45 TCPU 132271.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 132110.57 TCPU 132272.99 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 132124.57 TCPU 132287.00 CYC 583 ETOT(AU) -4.299173234517E+03 DETOT 5.76E-05 tst 5.94E-13 PX 3.11E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 132161.13 TCPU 132323.60 DIIS TEST: 0.29721E-08 AT SCF CYCLE 583 - DIIS ACTIVE - HISTORY: 568 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 132181.08 TCPU 132343.58 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 3.86E-11;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 132181.81 TCPU 132344.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 132181.82 TCPU 132344.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 132335.03 TCPU 132497.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 132336.06 TCPU 132498.71 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 132339.21 TCPU 132501.87 CYC 584 ETOT(AU) -4.299173169632E+03 DETOT 6.49E-05 tst 2.10E-12 PX 1.06E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 132376.19 TCPU 132538.89 DIIS TEST: 0.12263E-08 AT SCF CYCLE 584 - DIIS ACTIVE - HISTORY: 564 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 132391.59 TCPU 132554.31 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 6.31E-12;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 132392.38 TCPU 132555.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 132392.39 TCPU 132555.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 132542.31 TCPU 132705.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 132543.34 TCPU 132706.21 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 132546.44 TCPU 132709.32 CYC 585 ETOT(AU) -4.299173163094E+03 DETOT 6.54E-06 tst 8.84E-14 PX 4.79E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 132583.14 TCPU 132746.06 DIIS TEST: 0.87187E-09 AT SCF CYCLE 585 - DIIS ACTIVE - HISTORY: 563 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 132600.47 TCPU 132763.40 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502989E-01 (RES. CHARGE 1.93E-10;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 132601.20 TCPU 132764.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 132601.21 TCPU 132764.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 132751.03 TCPU 132914.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 132752.05 TCPU 132915.14 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 132755.07 TCPU 132918.16 CYC 586 ETOT(AU) -4.299173151073E+03 DETOT 1.20E-05 tst 2.34E-13 PX 4.93E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 132790.67 TCPU 132953.80 DIIS TEST: 0.41878E-09 AT SCF CYCLE 586 - DIIS ACTIVE - HISTORY: 560 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 132805.26 TCPU 132968.41 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 7.67E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 132806.02 TCPU 132969.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 132806.03 TCPU 132969.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 132956.89 TCPU 133120.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 132957.91 TCPU 133121.21 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 132960.78 TCPU 133124.08 CYC 587 ETOT(AU) -4.299173151917E+03 DETOT -8.45E-07 tst 5.60E-14 PX 6.67E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 132995.64 TCPU 133158.98 DIIS TEST: 0.37841E-09 AT SCF CYCLE 587 - DIIS ACTIVE - HISTORY: 555 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 133010.54 TCPU 133173.89 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 4.26E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 133011.28 TCPU 133174.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 133011.29 TCPU 133174.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 133160.05 TCPU 133323.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 133161.09 TCPU 133324.60 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 133164.05 TCPU 133327.56 CYC 588 ETOT(AU) -4.299173155832E+03 DETOT -3.92E-06 tst 3.28E-14 PX 1.44E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 133200.00 TCPU 133363.55 DIIS TEST: 0.35467E-09 AT SCF CYCLE 588 - DIIS ACTIVE - HISTORY: 555 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 133215.82 TCPU 133379.39 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 133216.55 TCPU 133380.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 133216.56 TCPU 133380.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 133366.14 TCPU 133529.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 133367.17 TCPU 133530.89 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 133370.14 TCPU 133533.87 CYC 589 ETOT(AU) -4.299173151238E+03 DETOT 4.59E-06 tst 4.33E-14 PX 3.01E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 133405.80 TCPU 133569.57 DIIS TEST: 0.32377E-09 AT SCF CYCLE 589 - DIIS ACTIVE - HISTORY: 550 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 133420.02 TCPU 133583.80 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.56E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 133420.76 TCPU 133584.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 133420.77 TCPU 133584.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 133570.32 TCPU 133734.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 133571.34 TCPU 133735.28 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 133574.30 TCPU 133738.24 CYC 590 ETOT(AU) -4.299173156273E+03 DETOT -5.03E-06 tst 1.87E-14 PX 1.90E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 133609.78 TCPU 133773.76 DIIS TEST: 0.31654E-09 AT SCF CYCLE 590 - DIIS ACTIVE - HISTORY: 547 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 133622.88 TCPU 133786.88 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 133623.64 TCPU 133787.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 133623.65 TCPU 133787.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 133771.53 TCPU 133935.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 133772.55 TCPU 133936.70 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 133775.48 TCPU 133939.63 CYC 591 ETOT(AU) -4.299173159359E+03 DETOT -3.09E-06 tst 1.31E-14 PX 4.03E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 133811.16 TCPU 133975.35 DIIS TEST: 0.31633E-09 AT SCF CYCLE 591 - DIIS ACTIVE - HISTORY: 546 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 133823.60 TCPU 133987.81 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 133824.36 TCPU 133988.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 133824.38 TCPU 133988.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 133972.01 TCPU 134136.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 133973.03 TCPU 134137.39 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 133975.98 TCPU 134140.34 CYC 592 ETOT(AU) -4.299173160000E+03 DETOT -6.41E-07 tst 1.30E-14 PX 2.19E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 134011.69 TCPU 134176.09 DIIS TEST: 0.31575E-09 AT SCF CYCLE 592 - DIIS ACTIVE - HISTORY: 547 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 134024.38 TCPU 134188.79 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 134025.11 TCPU 134189.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 134025.12 TCPU 134189.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 134170.94 TCPU 134335.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 134171.96 TCPU 134336.52 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 134175.05 TCPU 134339.62 CYC 593 ETOT(AU) -4.299173154855E+03 DETOT 5.14E-06 tst 1.30E-14 PX 4.29E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 134211.61 TCPU 134376.22 DIIS TEST: 0.31204E-09 AT SCF CYCLE 593 - DIIS ACTIVE - HISTORY: 548 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 134224.82 TCPU 134389.45 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 9.96E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 134225.56 TCPU 134390.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 134225.57 TCPU 134390.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 134372.18 TCPU 134536.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 134373.20 TCPU 134537.97 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 134376.31 TCPU 134541.08 CYC 594 ETOT(AU) -4.299173158893E+03 DETOT -4.04E-06 tst 1.36E-14 PX 1.80E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 134413.02 TCPU 134577.83 DIIS TEST: 0.31139E-09 AT SCF CYCLE 594 - DIIS ACTIVE - HISTORY: 549 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 134425.54 TCPU 134590.37 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 8.53E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 134426.34 TCPU 134591.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 134426.35 TCPU 134591.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 134574.05 TCPU 134739.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 134575.09 TCPU 134740.07 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 134578.13 TCPU 134743.12 CYC 595 ETOT(AU) -4.299173154821E+03 DETOT 4.07E-06 tst 1.70E-14 PX 7.09E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 134613.73 TCPU 134778.76 DIIS TEST: 0.31166E-09 AT SCF CYCLE 595 - DIIS ACTIVE - HISTORY: 550 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 134626.09 TCPU 134791.13 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 134626.87 TCPU 134791.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 134626.88 TCPU 134791.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 134773.05 TCPU 134938.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 134774.07 TCPU 134939.26 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 134777.22 TCPU 134942.42 CYC 596 ETOT(AU) -4.299173153609E+03 DETOT 1.21E-06 tst 1.43E-14 PX 2.24E-09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 134813.26 TCPU 134978.49 DIIS TEST: 0.31168E-09 AT SCF CYCLE 596 - DIIS ACTIVE - HISTORY: 551 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 134825.93 TCPU 134991.18 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 134826.72 TCPU 134991.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 134826.73 TCPU 134991.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 134972.77 TCPU 135138.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 134973.79 TCPU 135139.18 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 134976.84 TCPU 135142.24 CYC 597 ETOT(AU) -4.299173159252E+03 DETOT -5.64E-06 tst 1.41E-14 PX 1.46E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 135013.36 TCPU 135178.80 DIIS TEST: 0.31164E-09 AT SCF CYCLE 597 - DIIS ACTIVE - HISTORY: 552 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 135026.42 TCPU 135191.88 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 135027.19 TCPU 135192.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 135027.20 TCPU 135192.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 135173.62 TCPU 135339.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 135174.73 TCPU 135340.34 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 135177.76 TCPU 135343.37 CYC 598 ETOT(AU) -4.299173157791E+03 DETOT 1.46E-06 tst 1.26E-14 PX 3.61E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 135214.21 TCPU 135379.86 DIIS TEST: 0.31163E-09 AT SCF CYCLE 598 - DIIS ACTIVE - HISTORY: 552 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 135227.82 TCPU 135393.49 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 135228.81 TCPU 135394.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 135228.82 TCPU 135394.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 135374.02 TCPU 135539.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 135375.04 TCPU 135540.86 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 135378.06 TCPU 135543.88 CYC 599 ETOT(AU) -4.299173158248E+03 DETOT -4.56E-07 tst 1.31E-14 PX 5.23E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 135415.56 TCPU 135581.42 DIIS TEST: 0.31178E-09 AT SCF CYCLE 599 - DIIS ACTIVE - HISTORY: 551 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 135429.54 TCPU 135595.41 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.14E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 135430.27 TCPU 135596.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 135430.28 TCPU 135596.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 135575.65 TCPU 135741.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 135576.68 TCPU 135742.71 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 135579.74 TCPU 135745.77 CYC 600 ETOT(AU) -4.299173147345E+03 DETOT 1.09E-05 tst 1.12E-14 PX 1.24E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 135615.70 TCPU 135781.77 DIIS TEST: 0.31241E-09 AT SCF CYCLE 600 - DIIS ACTIVE - HISTORY: 552 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 135629.18 TCPU 135795.27 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 8.53E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 135630.06 TCPU 135796.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 135630.07 TCPU 135796.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 135775.07 TCPU 135941.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 135776.08 TCPU 135942.32 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 135779.23 TCPU 135945.47 CYC 601 ETOT(AU) -4.299173148758E+03 DETOT -1.41E-06 tst 1.15E-14 PX 5.91E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 135814.62 TCPU 135980.90 DIIS TEST: 0.31233E-09 AT SCF CYCLE 601 - DIIS ACTIVE - HISTORY: 553 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 135827.32 TCPU 135993.61 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 135828.07 TCPU 135994.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 135828.08 TCPU 135994.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 135973.79 TCPU 136140.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 135974.85 TCPU 136141.29 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 135978.11 TCPU 136144.56 CYC 602 ETOT(AU) -4.299173149856E+03 DETOT -1.10E-06 tst 9.50E-15 PX 2.60E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 136013.25 TCPU 136179.73 DIIS TEST: 0.31110E-09 AT SCF CYCLE 602 - DIIS ACTIVE - HISTORY: 554 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 136026.20 TCPU 136192.69 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 136026.99 TCPU 136193.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 136027.00 TCPU 136193.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 136171.96 TCPU 136338.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 136173.02 TCPU 136339.67 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 136176.39 TCPU 136343.04 CYC 603 ETOT(AU) -4.299173145155E+03 DETOT 4.70E-06 tst 8.76E-15 PX 2.91E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 136215.45 TCPU 136382.14 DIIS TEST: 0.31076E-09 AT SCF CYCLE 603 - DIIS ACTIVE - HISTORY: 555 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 136228.03 TCPU 136394.74 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 136228.79 TCPU 136395.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 136228.80 TCPU 136395.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 136371.83 TCPU 136538.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 136372.88 TCPU 136539.73 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 136376.14 TCPU 136543.00 CYC 604 ETOT(AU) -4.299173134475E+03 DETOT 1.07E-05 tst 7.66E-15 PX 6.97E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 136412.26 TCPU 136579.15 DIIS TEST: 0.31089E-09 AT SCF CYCLE 604 - DIIS ACTIVE - HISTORY: 556 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 136425.06 TCPU 136591.97 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.14E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 136425.80 TCPU 136592.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 136425.82 TCPU 136592.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 136575.08 TCPU 136742.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 136576.12 TCPU 136743.18 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 136579.43 TCPU 136746.49 CYC 605 ETOT(AU) -4.299173138686E+03 DETOT -4.21E-06 tst 8.83E-15 PX 1.93E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 136618.22 TCPU 136785.33 DIIS TEST: 0.31087E-09 AT SCF CYCLE 605 - DIIS ACTIVE - HISTORY: 557 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 136630.61 TCPU 136797.73 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 136631.40 TCPU 136798.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 136631.41 TCPU 136798.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 136800.21 TCPU 136967.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 136801.25 TCPU 136968.55 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 136804.58 TCPU 136971.89 CYC 606 ETOT(AU) -4.299173135328E+03 DETOT 3.36E-06 tst 8.79E-15 PX 1.91E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 136843.00 TCPU 137010.35 DIIS TEST: 0.31086E-09 AT SCF CYCLE 606 - DIIS ACTIVE - HISTORY: 558 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 136855.44 TCPU 137022.80 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 136856.17 TCPU 137023.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 136856.18 TCPU 137023.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 137015.00 TCPU 137182.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 137016.03 TCPU 137183.55 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 137019.27 TCPU 137186.80 CYC 607 ETOT(AU) -4.299173144730E+03 DETOT -9.40E-06 tst 8.76E-15 PX 7.52E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 137056.36 TCPU 137223.93 DIIS TEST: 0.31087E-09 AT SCF CYCLE 607 - DIIS ACTIVE - HISTORY: 559 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 137068.71 TCPU 137236.29 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 137069.53 TCPU 137237.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 137069.54 TCPU 137237.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 137214.53 TCPU 137382.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 137215.58 TCPU 137383.31 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 137218.86 TCPU 137386.60 CYC 608 ETOT(AU) -4.299173137562E+03 DETOT 7.17E-06 tst 8.84E-15 PX 6.56E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 137255.23 TCPU 137423.01 DIIS TEST: 0.31079E-09 AT SCF CYCLE 608 - DIIS ACTIVE - HISTORY: 560 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 137267.71 TCPU 137435.50 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 137268.45 TCPU 137436.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 137268.46 TCPU 137436.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 137413.10 TCPU 137581.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 137414.14 TCPU 137582.08 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 137417.39 TCPU 137585.33 CYC 609 ETOT(AU) -4.299173142849E+03 DETOT -5.29E-06 tst 1.04E-14 PX 1.56E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 137454.85 TCPU 137622.83 DIIS TEST: 0.31067E-09 AT SCF CYCLE 609 - DIIS ACTIVE - HISTORY: 561 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 137467.32 TCPU 137635.32 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 137468.19 TCPU 137636.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 137468.20 TCPU 137636.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 137612.99 TCPU 137781.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 137614.09 TCPU 137782.24 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 137618.84 TCPU 137786.99 CYC 610 ETOT(AU) -4.299173135261E+03 DETOT 7.59E-06 tst 1.03E-14 PX 3.64E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 137657.02 TCPU 137825.21 DIIS TEST: 0.31074E-09 AT SCF CYCLE 610 - DIIS ACTIVE - HISTORY: 562 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 137669.51 TCPU 137837.71 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 137670.35 TCPU 137838.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 137670.36 TCPU 137838.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 137827.51 TCPU 137995.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 137828.61 TCPU 137996.98 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 137839.10 TCPU 138007.48 CYC 611 ETOT(AU) -4.299173128580E+03 DETOT 6.68E-06 tst 8.69E-15 PX 1.68E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 137877.06 TCPU 138045.48 DIIS TEST: 0.31066E-09 AT SCF CYCLE 611 - DIIS ACTIVE - HISTORY: 563 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 137890.01 TCPU 138058.45 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 137890.75 TCPU 138059.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 137890.76 TCPU 138059.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 138078.17 TCPU 138246.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 138079.28 TCPU 138247.91 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 138090.08 TCPU 138258.73 CYC 612 ETOT(AU) -4.299173136714E+03 DETOT -8.13E-06 tst 8.56E-15 PX 3.60E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 138126.14 TCPU 138294.82 DIIS TEST: 0.31074E-09 AT SCF CYCLE 612 - DIIS ACTIVE - HISTORY: 564 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 138138.91 TCPU 138307.61 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 138139.86 TCPU 138308.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 138139.94 TCPU 138308.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 138379.50 TCPU 138548.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 138380.54 TCPU 138549.49 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 138383.86 TCPU 138552.81 CYC 613 ETOT(AU) -4.299173130635E+03 DETOT 6.08E-06 tst 1.05E-14 PX 3.33E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 138421.22 TCPU 138590.21 DIIS TEST: 0.31081E-09 AT SCF CYCLE 613 - DIIS ACTIVE - HISTORY: 565 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 138434.13 TCPU 138603.13 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 138434.89 TCPU 138603.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 138434.90 TCPU 138603.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 138578.92 TCPU 138748.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 138579.96 TCPU 138749.12 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 138583.21 TCPU 138752.37 CYC 614 ETOT(AU) -4.299173130429E+03 DETOT 2.06E-07 tst 7.14E-15 PX 4.44E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 138621.38 TCPU 138790.58 DIIS TEST: 0.31026E-09 AT SCF CYCLE 614 - DIIS ACTIVE - HISTORY: 566 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 138634.11 TCPU 138803.32 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 138634.89 TCPU 138804.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 138634.92 TCPU 138804.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 138778.55 TCPU 138947.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 138779.59 TCPU 138948.93 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 138782.85 TCPU 138952.19 CYC 615 ETOT(AU) -4.299173130118E+03 DETOT 3.11E-07 tst 7.19E-15 PX 1.23E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 138820.43 TCPU 138989.81 DIIS TEST: 0.31031E-09 AT SCF CYCLE 615 - DIIS ACTIVE - HISTORY: 567 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 138833.23 TCPU 139002.62 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.42E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 138833.96 TCPU 139003.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 138833.97 TCPU 139003.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 138978.27 TCPU 139147.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 138979.30 TCPU 139148.85 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 138982.57 TCPU 139152.12 CYC 616 ETOT(AU) -4.299173131659E+03 DETOT -1.54E-06 tst 7.73E-15 PX 3.87E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 139019.45 TCPU 139189.04 DIIS TEST: 0.30994E-09 AT SCF CYCLE 616 - DIIS ACTIVE - HISTORY: 567 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 139032.38 TCPU 139201.99 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 139033.17 TCPU 139202.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 139033.19 TCPU 139202.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 139176.70 TCPU 139346.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 139177.73 TCPU 139347.49 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 139180.99 TCPU 139350.75 CYC 617 ETOT(AU) -4.299173124249E+03 DETOT 7.41E-06 tst 7.51E-15 PX 7.90E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 139216.70 TCPU 139386.50 DIIS TEST: 0.29815E-09 AT SCF CYCLE 617 - DIIS ACTIVE - HISTORY: 568 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 139229.52 TCPU 139399.34 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 3.41E-12;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 139230.29 TCPU 139400.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 139230.31 TCPU 139400.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 139374.07 TCPU 139544.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 139375.10 TCPU 139545.06 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 139378.42 TCPU 139548.39 CYC 618 ETOT(AU) -4.299173133519E+03 DETOT -9.27E-06 tst 2.26E-14 PX 1.76E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 139416.00 TCPU 139586.01 DIIS TEST: 0.29696E-09 AT SCF CYCLE 618 - DIIS ACTIVE - HISTORY: 563 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 139428.76 TCPU 139598.78 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 139429.52 TCPU 139599.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 139429.53 TCPU 139599.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 139572.83 TCPU 139742.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 139573.87 TCPU 139744.03 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 139577.15 TCPU 139747.32 CYC 619 ETOT(AU) -4.299173131901E+03 DETOT 1.62E-06 tst 2.31E-14 PX 3.83E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 139614.23 TCPU 139784.44 DIIS TEST: 0.29658E-09 AT SCF CYCLE 619 - DIIS ACTIVE - HISTORY: 564 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 139626.85 TCPU 139797.07 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.83E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 139627.63 TCPU 139797.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 139627.64 TCPU 139797.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 139772.07 TCPU 139942.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 139773.11 TCPU 139943.48 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 139776.43 TCPU 139946.80 CYC 620 ETOT(AU) -4.299173122496E+03 DETOT 9.40E-06 tst 1.81E-14 PX 4.32E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 139813.01 TCPU 139983.43 DIIS TEST: 0.29623E-09 AT SCF CYCLE 620 - DIIS ACTIVE - HISTORY: 562 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 139825.73 TCPU 139996.16 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 139826.50 TCPU 139996.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 139826.51 TCPU 139996.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 139969.80 TCPU 140140.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 139970.84 TCPU 140141.42 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 139974.06 TCPU 140144.64 CYC 621 ETOT(AU) -4.299173129868E+03 DETOT -7.37E-06 tst 1.83E-14 PX 3.65E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 140009.90 TCPU 140180.52 DIIS TEST: 0.29617E-09 AT SCF CYCLE 621 - DIIS ACTIVE - HISTORY: 563 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 140022.79 TCPU 140193.43 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 140023.55 TCPU 140194.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 140023.56 TCPU 140194.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 140167.87 TCPU 140338.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 140168.91 TCPU 140339.70 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 140172.20 TCPU 140342.99 CYC 622 ETOT(AU) -4.299173139144E+03 DETOT -9.28E-06 tst 1.80E-14 PX 8.75E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 140208.99 TCPU 140379.81 DIIS TEST: 0.29589E-09 AT SCF CYCLE 622 - DIIS ACTIVE - HISTORY: 564 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 140222.19 TCPU 140393.03 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 140222.94 TCPU 140393.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 140222.96 TCPU 140393.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 140366.34 TCPU 140537.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 140367.39 TCPU 140538.38 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 140370.68 TCPU 140541.67 CYC 623 ETOT(AU) -4.299173138774E+03 DETOT 3.70E-07 tst 1.45E-14 PX 6.62E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 140408.35 TCPU 140579.38 DIIS TEST: 0.29612E-09 AT SCF CYCLE 623 - DIIS ACTIVE - HISTORY: 565 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 140420.99 TCPU 140592.03 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 140421.74 TCPU 140592.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 140421.75 TCPU 140592.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 140566.27 TCPU 140737.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 140567.33 TCPU 140738.52 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 140570.60 TCPU 140741.80 CYC 624 ETOT(AU) -4.299173142486E+03 DETOT -3.71E-06 tst 7.81E-15 PX 1.98E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 140607.64 TCPU 140778.88 DIIS TEST: 0.29601E-09 AT SCF CYCLE 624 - DIIS ACTIVE - HISTORY: 566 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 140620.19 TCPU 140791.45 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 140620.99 TCPU 140792.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 140621.00 TCPU 140792.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 140766.44 TCPU 140937.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 140767.48 TCPU 140938.89 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 140770.77 TCPU 140942.18 CYC 625 ETOT(AU) -4.299173136003E+03 DETOT 6.48E-06 tst 8.39E-15 PX 1.12E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 140808.70 TCPU 140980.15 DIIS TEST: 0.29602E-09 AT SCF CYCLE 625 - DIIS ACTIVE - HISTORY: 567 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 140821.91 TCPU 140993.38 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502989E-01 (RES. CHARGE 1.99E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 140822.66 TCPU 140994.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 140822.67 TCPU 140994.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 140970.97 TCPU 141142.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 140972.00 TCPU 141143.62 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 140975.39 TCPU 141147.01 CYC 626 ETOT(AU) -4.299173136757E+03 DETOT -7.54E-07 tst 1.19E-14 PX 8.08E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 141012.81 TCPU 141184.47 DIIS TEST: 0.29647E-09 AT SCF CYCLE 626 - DIIS ACTIVE - HISTORY: 568 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 141025.43 TCPU 141197.11 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 141026.17 TCPU 141197.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 141026.18 TCPU 141197.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 141171.23 TCPU 141343.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 141172.27 TCPU 141344.10 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 141175.55 TCPU 141347.38 CYC 627 ETOT(AU) -4.299173136871E+03 DETOT -1.15E-07 tst 9.04E-15 PX 1.27E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 141214.61 TCPU 141386.48 DIIS TEST: 0.29650E-09 AT SCF CYCLE 627 - DIIS ACTIVE - HISTORY: 569 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 141227.19 TCPU 141399.07 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 141227.96 TCPU 141399.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 141227.97 TCPU 141399.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 141371.94 TCPU 141543.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 141373.00 TCPU 141545.03 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 141376.27 TCPU 141548.31 CYC 628 ETOT(AU) -4.299173139599E+03 DETOT -2.73E-06 tst 1.02E-14 PX 2.20E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 141414.24 TCPU 141586.32 DIIS TEST: 0.29655E-09 AT SCF CYCLE 628 - DIIS ACTIVE - HISTORY: 570 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 141426.85 TCPU 141598.94 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 141427.59 TCPU 141599.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 141427.60 TCPU 141599.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 141572.13 TCPU 141744.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 141573.18 TCPU 141745.42 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 141576.49 TCPU 141748.74 CYC 629 ETOT(AU) -4.299173130689E+03 DETOT 8.91E-06 tst 7.68E-15 PX 1.56E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 141614.64 TCPU 141786.93 DIIS TEST: 0.29655E-09 AT SCF CYCLE 629 - DIIS ACTIVE - HISTORY: 571 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 141627.47 TCPU 141799.77 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 141628.31 TCPU 141800.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 141628.32 TCPU 141800.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 141773.43 TCPU 141945.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 141774.47 TCPU 141946.92 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 141777.79 TCPU 141950.25 CYC 630 ETOT(AU) -4.299173126648E+03 DETOT 4.04E-06 tst 9.51E-15 PX 5.42E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 141814.14 TCPU 141986.63 DIIS TEST: 0.29628E-09 AT SCF CYCLE 630 - DIIS ACTIVE - HISTORY: 572 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 141827.15 TCPU 141999.66 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 8.53E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 141827.91 TCPU 142000.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 141827.92 TCPU 142000.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 141972.32 TCPU 142144.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 141973.36 TCPU 142146.02 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 141976.65 TCPU 142149.32 CYC 631 ETOT(AU) -4.299173125824E+03 DETOT 8.23E-07 tst 9.43E-15 PX 3.16E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 142015.28 TCPU 142187.99 DIIS TEST: 0.29612E-09 AT SCF CYCLE 631 - DIIS ACTIVE - HISTORY: 572 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 142027.71 TCPU 142200.43 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.84E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 142028.46 TCPU 142201.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 142028.48 TCPU 142201.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 142172.73 TCPU 142345.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 142173.78 TCPU 142346.65 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 142177.03 TCPU 142349.90 CYC 632 ETOT(AU) -4.299173127753E+03 DETOT -1.93E-06 tst 9.43E-15 PX 5.75E-09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 142214.81 TCPU 142387.73 DIIS TEST: 0.29612E-09 AT SCF CYCLE 632 - DIIS ACTIVE - HISTORY: 573 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 142227.71 TCPU 142400.64 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502989E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 142228.52 TCPU 142401.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 142228.53 TCPU 142401.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 142373.40 TCPU 142546.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 142374.44 TCPU 142547.51 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 142377.64 TCPU 142550.71 CYC 633 ETOT(AU) -4.299173129955E+03 DETOT -2.20E-06 tst 1.14E-14 PX 3.72E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 142415.46 TCPU 142588.59 DIIS TEST: 0.28723E-09 AT SCF CYCLE 633 - DIIS ACTIVE - HISTORY: 574 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 142428.23 TCPU 142601.36 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 3.55E-12;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 142428.95 TCPU 142602.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 142428.97 TCPU 142602.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 142572.49 TCPU 142745.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 142573.54 TCPU 142746.83 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 142576.88 TCPU 142750.16 CYC 634 ETOT(AU) -4.299173134333E+03 DETOT -4.38E-06 tst 1.82E-14 PX 9.51E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 142612.86 TCPU 142786.19 DIIS TEST: 0.28752E-09 AT SCF CYCLE 634 - DIIS ACTIVE - HISTORY: 571 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 142625.90 TCPU 142799.23 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.56E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 142626.64 TCPU 142799.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 142626.66 TCPU 142800.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 142770.74 TCPU 142944.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 142771.79 TCPU 142945.28 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 142775.09 TCPU 142948.58 CYC 635 ETOT(AU) -4.299173131053E+03 DETOT 3.28E-06 tst 1.63E-14 PX 2.77E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 142813.02 TCPU 142986.55 DIIS TEST: 0.28754E-09 AT SCF CYCLE 635 - DIIS ACTIVE - HISTORY: 569 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 142826.37 TCPU 142999.91 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 142827.21 TCPU 143000.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 142827.22 TCPU 143000.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 142975.25 TCPU 143148.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 142976.29 TCPU 143149.99 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 142979.57 TCPU 143153.27 CYC 636 ETOT(AU) -4.299173133354E+03 DETOT -2.30E-06 tst 1.89E-14 PX 6.20E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 143017.69 TCPU 143191.44 DIIS TEST: 0.28744E-09 AT SCF CYCLE 636 - DIIS ACTIVE - HISTORY: 568 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 143031.36 TCPU 143205.12 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 143032.09 TCPU 143205.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 143032.10 TCPU 143205.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 143176.01 TCPU 143349.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 143177.04 TCPU 143350.95 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 143180.29 TCPU 143354.20 CYC 637 ETOT(AU) -4.299173138271E+03 DETOT -4.92E-06 tst 1.15E-14 PX 6.95E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 143217.26 TCPU 143391.21 DIIS TEST: 0.28827E-09 AT SCF CYCLE 637 - DIIS ACTIVE - HISTORY: 566 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 143230.56 TCPU 143404.53 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.14E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 143231.29 TCPU 143405.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 143231.31 TCPU 143405.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 143377.89 TCPU 143552.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 143378.91 TCPU 143553.03 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 143382.19 TCPU 143556.31 CYC 638 ETOT(AU) -4.299173138361E+03 DETOT -8.97E-08 tst 1.24E-14 PX 7.55E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 143420.16 TCPU 143594.32 DIIS TEST: 0.28888E-09 AT SCF CYCLE 638 - DIIS ACTIVE - HISTORY: 567 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 143432.88 TCPU 143607.05 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 143433.64 TCPU 143607.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 143433.65 TCPU 143607.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 143578.27 TCPU 143752.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 143579.33 TCPU 143753.65 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 143582.56 TCPU 143756.89 CYC 639 ETOT(AU) -4.299173142902E+03 DETOT -4.54E-06 tst 8.43E-15 PX 3.56E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 143620.79 TCPU 143795.16 DIIS TEST: 0.28893E-09 AT SCF CYCLE 639 - DIIS ACTIVE - HISTORY: 568 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 143633.88 TCPU 143808.27 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 143634.63 TCPU 143809.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 143634.64 TCPU 143809.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 143783.48 TCPU 143958.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 143784.52 TCPU 143959.06 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 143787.77 TCPU 143962.31 CYC 640 ETOT(AU) -4.299173133544E+03 DETOT 9.36E-06 tst 1.16E-14 PX 1.08E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 143824.97 TCPU 143999.56 DIIS TEST: 0.29018E-09 AT SCF CYCLE 640 - DIIS ACTIVE - HISTORY: 569 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 143837.50 TCPU 144012.10 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 143838.24 TCPU 144012.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 143838.25 TCPU 144012.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 143982.95 TCPU 144157.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 143984.00 TCPU 144158.75 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 143987.28 TCPU 144162.04 CYC 641 ETOT(AU) -4.299173124170E+03 DETOT 9.37E-06 tst 1.09E-14 PX 1.21E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 144026.67 TCPU 144201.47 DIIS TEST: 0.29034E-09 AT SCF CYCLE 641 - DIIS ACTIVE - HISTORY: 570 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 144039.26 TCPU 144214.06 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 144040.00 TCPU 144214.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 144040.01 TCPU 144214.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 144184.51 TCPU 144359.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 144185.56 TCPU 144360.51 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 144188.88 TCPU 144363.84 CYC 642 ETOT(AU) -4.299173132798E+03 DETOT -8.63E-06 tst 1.12E-14 PX 6.71E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 144226.89 TCPU 144401.89 DIIS TEST: 0.29034E-09 AT SCF CYCLE 642 - DIIS ACTIVE - HISTORY: 571 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 144239.76 TCPU 144414.60 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 8.43E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 144240.51 TCPU 144415.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 144240.52 TCPU 144415.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 144385.15 TCPU 144560.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 144386.25 TCPU 144561.25 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 144394.09 TCPU 144569.09 CYC 643 ETOT(AU) -4.299173129368E+03 DETOT 3.43E-06 tst 1.11E-14 PX 5.61E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 144430.45 TCPU 144605.49 DIIS TEST: 0.28494E-09 AT SCF CYCLE 643 - DIIS ACTIVE - HISTORY: 572 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 144443.77 TCPU 144618.82 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 144444.72 TCPU 144619.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 144444.81 TCPU 144619.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 144588.02 TCPU 144763.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 144589.04 TCPU 144764.25 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 144592.22 TCPU 144767.43 CYC 644 ETOT(AU) -4.299173133095E+03 DETOT -3.73E-06 tst 2.06E-14 PX 1.60E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 144631.26 TCPU 144806.51 DIIS TEST: 0.29661E-09 AT SCF CYCLE 644 - DIIS ACTIVE - HISTORY: 569 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 144643.84 TCPU 144819.11 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 144644.59 TCPU 144819.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 144644.60 TCPU 144819.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 144787.85 TCPU 144963.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 144788.87 TCPU 144964.28 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 144792.89 TCPU 144968.30 CYC 645 ETOT(AU) -4.299173133977E+03 DETOT -8.82E-07 tst 1.57E-14 PX 4.73E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 144829.98 TCPU 145005.44 DIIS TEST: 0.29666E-09 AT SCF CYCLE 645 - DIIS ACTIVE - HISTORY: 570 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 144843.37 TCPU 145018.84 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 8.53E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 144844.10 TCPU 145019.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 144844.12 TCPU 145019.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 144987.82 TCPU 145163.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 144988.84 TCPU 145164.46 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 144991.89 TCPU 145167.52 CYC 646 ETOT(AU) -4.299173117545E+03 DETOT 1.64E-05 tst 1.58E-14 PX 7.45E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 145028.50 TCPU 145204.16 DIIS TEST: 0.29854E-09 AT SCF CYCLE 646 - DIIS ACTIVE - HISTORY: 571 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 145041.93 TCPU 145217.60 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 145042.67 TCPU 145218.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 145042.68 TCPU 145218.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 145197.59 TCPU 145373.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 145198.61 TCPU 145374.45 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 145201.75 TCPU 145377.59 CYC 647 ETOT(AU) -4.299173113491E+03 DETOT 4.05E-06 tst 1.30E-14 PX 7.29E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 145238.75 TCPU 145414.63 DIIS TEST: 0.30417E-09 AT SCF CYCLE 647 - DIIS ACTIVE - HISTORY: 572 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 145252.86 TCPU 145428.75 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 3.01E-12;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 145253.59 TCPU 145429.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 145253.60 TCPU 145429.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 145400.62 TCPU 145576.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 145401.64 TCPU 145577.69 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 145404.76 TCPU 145580.82 CYC 648 ETOT(AU) -4.299173114449E+03 DETOT -9.58E-07 tst 1.28E-14 PX 7.63E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 145442.75 TCPU 145618.85 DIIS TEST: 0.30802E-09 AT SCF CYCLE 648 - DIIS ACTIVE - HISTORY: 573 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 145455.86 TCPU 145631.96 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 145456.80 TCPU 145632.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 145456.81 TCPU 145632.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 145601.10 TCPU 145777.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 145602.12 TCPU 145778.38 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 145605.19 TCPU 145781.45 CYC 649 ETOT(AU) -4.299173118521E+03 DETOT -4.07E-06 tst 1.42E-14 PX 3.53E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 145644.63 TCPU 145820.93 DIIS TEST: 0.30919E-09 AT SCF CYCLE 649 - DIIS ACTIVE - HISTORY: 573 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 145657.46 TCPU 145833.78 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 145658.24 TCPU 145834.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 145658.25 TCPU 145834.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 145802.74 TCPU 145979.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 145803.77 TCPU 145980.23 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 145806.75 TCPU 145983.22 CYC 650 ETOT(AU) -4.299173119490E+03 DETOT -9.69E-07 tst 9.54E-15 PX 3.26E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 145843.59 TCPU 146020.10 DIIS TEST: 0.30919E-09 AT SCF CYCLE 650 - DIIS ACTIVE - HISTORY: 574 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 145856.18 TCPU 146032.70 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 145856.91 TCPU 146033.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 145856.92 TCPU 146033.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 146001.18 TCPU 146177.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 146002.20 TCPU 146178.88 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 146005.24 TCPU 146181.91 CYC 651 ETOT(AU) -4.299173121333E+03 DETOT -1.84E-06 tst 9.62E-15 PX 1.26E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 146043.12 TCPU 146219.83 DIIS TEST: 0.30908E-09 AT SCF CYCLE 651 - DIIS ACTIVE - HISTORY: 575 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 146056.48 TCPU 146233.21 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 146057.21 TCPU 146233.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 146057.22 TCPU 146233.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 146201.88 TCPU 146378.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 146202.90 TCPU 146379.78 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 146205.79 TCPU 146382.68 CYC 652 ETOT(AU) -4.299173128733E+03 DETOT -7.40E-06 tst 9.96E-15 PX 4.01E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 146242.25 TCPU 146419.18 DIIS TEST: 0.30907E-09 AT SCF CYCLE 652 - DIIS ACTIVE - HISTORY: 576 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 146255.14 TCPU 146432.08 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 146255.90 TCPU 146432.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 146255.91 TCPU 146432.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 146400.40 TCPU 146577.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 146401.42 TCPU 146578.51 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 146404.41 TCPU 146581.50 CYC 653 ETOT(AU) -4.299173119920E+03 DETOT 8.81E-06 tst 1.04E-14 PX 1.66E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 146441.12 TCPU 146618.25 DIIS TEST: 0.30915E-09 AT SCF CYCLE 653 - DIIS ACTIVE - HISTORY: 577 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 146453.74 TCPU 146630.89 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 146454.47 TCPU 146631.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 146454.48 TCPU 146631.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 146598.89 TCPU 146776.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 146599.91 TCPU 146777.21 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 146602.94 TCPU 146780.19 CYC 654 ETOT(AU) -4.299173119885E+03 DETOT 3.55E-08 tst 8.21E-15 PX 3.19E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 146639.57 TCPU 146816.86 DIIS TEST: 0.31047E-09 AT SCF CYCLE 654 - DIIS ACTIVE - HISTORY: 578 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 146652.02 TCPU 146829.32 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 146652.79 TCPU 146830.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 146652.80 TCPU 146830.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 146798.93 TCPU 146976.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 146799.96 TCPU 146977.46 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 146803.00 TCPU 146980.50 CYC 655 ETOT(AU) -4.299173118725E+03 DETOT 1.16E-06 tst 7.17E-15 PX 1.43E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 146840.03 TCPU 147017.58 DIIS TEST: 0.31050E-09 AT SCF CYCLE 655 - DIIS ACTIVE - HISTORY: 579 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 146852.58 TCPU 147030.14 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 146853.32 TCPU 147030.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 146853.33 TCPU 147030.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 147010.13 TCPU 147187.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 147011.15 TCPU 147188.92 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 147014.07 TCPU 147191.84 CYC 656 ETOT(AU) -4.299173118756E+03 DETOT -3.02E-08 tst 8.31E-15 PX 1.51E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 147051.11 TCPU 147228.93 DIIS TEST: 0.31047E-09 AT SCF CYCLE 656 - DIIS ACTIVE - HISTORY: 580 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 147063.70 TCPU 147241.53 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 147064.43 TCPU 147242.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 147064.44 TCPU 147242.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 147208.52 TCPU 147386.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 147209.58 TCPU 147387.60 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 147212.91 TCPU 147390.94 CYC 657 ETOT(AU) -4.299173122297E+03 DETOT -3.54E-06 tst 8.71E-15 PX 6.73E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 147249.49 TCPU 147427.56 DIIS TEST: 0.31042E-09 AT SCF CYCLE 657 - DIIS ACTIVE - HISTORY: 581 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 147262.28 TCPU 147440.37 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 147263.04 TCPU 147441.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 147263.06 TCPU 147441.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 147407.71 TCPU 147585.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 147408.75 TCPU 147587.04 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 147412.10 TCPU 147590.39 CYC 658 ETOT(AU) -4.299173118500E+03 DETOT 3.80E-06 tst 9.50E-15 PX 9.60E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 147449.74 TCPU 147628.08 DIIS TEST: 0.30951E-09 AT SCF CYCLE 658 - DIIS ACTIVE - HISTORY: 582 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 147462.72 TCPU 147641.07 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 147463.47 TCPU 147641.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 147463.48 TCPU 147641.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 147608.22 TCPU 147786.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 147609.26 TCPU 147787.80 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 147612.59 TCPU 147791.14 CYC 659 ETOT(AU) -4.299173116745E+03 DETOT 1.76E-06 tst 1.24E-14 PX 1.30E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 147652.43 TCPU 147831.02 DIIS TEST: 0.31008E-09 AT SCF CYCLE 659 - DIIS ACTIVE - HISTORY: 582 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 147665.05 TCPU 147843.66 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 147665.79 TCPU 147844.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 147665.81 TCPU 147844.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 147810.58 TCPU 147989.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 147811.61 TCPU 147990.42 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 147814.92 TCPU 147993.73 CYC 660 ETOT(AU) -4.299173120725E+03 DETOT -3.98E-06 tst 1.32E-14 PX 1.10E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 147851.66 TCPU 148030.51 DIIS TEST: 0.31000E-09 AT SCF CYCLE 660 - DIIS ACTIVE - HISTORY: 583 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 147865.01 TCPU 148043.89 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 147865.78 TCPU 148044.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 147865.79 TCPU 148044.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 148011.71 TCPU 148190.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 148012.75 TCPU 148191.81 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 148017.12 TCPU 148196.19 CYC 661 ETOT(AU) -4.299173121130E+03 DETOT -4.05E-07 tst 1.37E-14 PX 7.16E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 148055.57 TCPU 148234.69 DIIS TEST: 0.30990E-09 AT SCF CYCLE 661 - DIIS ACTIVE - HISTORY: 584 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 148068.15 TCPU 148247.29 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 148068.99 TCPU 148248.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 148069.00 TCPU 148248.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 148214.22 TCPU 148393.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 148215.27 TCPU 148394.59 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 148218.58 TCPU 148397.91 CYC 662 ETOT(AU) -4.299173118593E+03 DETOT 2.54E-06 tst 9.30E-15 PX 2.08E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 148256.16 TCPU 148435.54 DIIS TEST: 0.31113E-09 AT SCF CYCLE 662 - DIIS ACTIVE - HISTORY: 585 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 148269.86 TCPU 148449.25 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.99E-12;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 148270.58 TCPU 148449.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 148270.60 TCPU 148449.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 148423.47 TCPU 148603.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 148424.52 TCPU 148604.12 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 148427.77 TCPU 148607.37 CYC 663 ETOT(AU) -4.299173117594E+03 DETOT 9.99E-07 tst 1.12E-14 PX 1.97E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 148466.13 TCPU 148645.78 DIIS TEST: 0.31085E-09 AT SCF CYCLE 663 - DIIS ACTIVE - HISTORY: 586 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 148479.10 TCPU 148658.76 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.71E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 148479.82 TCPU 148659.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 148479.84 TCPU 148659.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 148625.44 TCPU 148805.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 148626.48 TCPU 148806.34 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 148629.74 TCPU 148809.60 CYC 664 ETOT(AU) -4.299173117507E+03 DETOT 8.63E-08 tst 1.00E-14 PX 5.17E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 148669.18 TCPU 148849.10 DIIS TEST: 0.31075E-09 AT SCF CYCLE 664 - DIIS ACTIVE - HISTORY: 586 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 148682.35 TCPU 148862.28 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.14E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 148683.10 TCPU 148863.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 148683.11 TCPU 148863.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 148828.44 TCPU 149008.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 148829.49 TCPU 149009.61 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 148832.82 TCPU 149012.95 CYC 665 ETOT(AU) -4.299173112069E+03 DETOT 5.44E-06 tst 1.57E-14 PX 1.00E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 148871.12 TCPU 149051.29 DIIS TEST: 0.31158E-09 AT SCF CYCLE 665 - DIIS ACTIVE - HISTORY: 587 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 148883.98 TCPU 149064.17 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 148884.94 TCPU 149065.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 148885.02 TCPU 149065.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 149074.15 TCPU 149254.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 149075.19 TCPU 149255.63 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 149078.42 TCPU 149258.86 CYC 666 ETOT(AU) -4.299173117749E+03 DETOT -5.68E-06 tst 1.17E-14 PX 9.25E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 149116.04 TCPU 149296.54 DIIS TEST: 0.31142E-09 AT SCF CYCLE 666 - DIIS ACTIVE - HISTORY: 588 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 149128.54 TCPU 149309.05 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 149129.40 TCPU 149309.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 149129.41 TCPU 149309.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 149295.30 TCPU 149476.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 149296.35 TCPU 149477.07 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 149299.57 TCPU 149480.30 CYC 667 ETOT(AU) -4.299173116839E+03 DETOT 9.11E-07 tst 1.17E-14 PX 6.44E-10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 149338.55 TCPU 149519.34 DIIS TEST: 0.31142E-09 AT SCF CYCLE 667 - DIIS ACTIVE - HISTORY: 589 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 149351.06 TCPU 149531.85 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 149352.00 TCPU 149532.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 149352.09 TCPU 149532.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 149618.82 TCPU 149799.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 149619.88 TCPU 149801.03 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 149623.21 TCPU 149804.36 CYC 668 ETOT(AU) -4.299173119830E+03 DETOT -2.99E-06 tst 1.18E-14 PX 9.08E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 149663.72 TCPU 149844.92 DIIS TEST: 0.31126E-09 AT SCF CYCLE 668 - DIIS ACTIVE - HISTORY: 590 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 149676.67 TCPU 149857.89 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.56E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 149677.62 TCPU 149858.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 149677.70 TCPU 149858.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 149933.72 TCPU 150115.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 149934.77 TCPU 150116.33 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 149938.29 TCPU 150119.85 CYC 669 ETOT(AU) -4.299173110639E+03 DETOT 9.19E-06 tst 1.45E-14 PX 2.63E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 149977.73 TCPU 150159.35 DIIS TEST: 0.31103E-09 AT SCF CYCLE 669 - DIIS ACTIVE - HISTORY: 591 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 149990.32 TCPU 150171.94 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 149991.06 TCPU 150172.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 149991.07 TCPU 150172.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 150136.27 TCPU 150318.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 150137.31 TCPU 150319.12 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 150140.65 TCPU 150322.46 CYC 670 ETOT(AU) -4.299173113803E+03 DETOT -3.16E-06 tst 1.40E-14 PX 7.76E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 150179.64 TCPU 150361.50 DIIS TEST: 0.31107E-09 AT SCF CYCLE 670 - DIIS ACTIVE - HISTORY: 592 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 150192.32 TCPU 150374.20 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 150193.10 TCPU 150374.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 150193.11 TCPU 150374.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 150383.20 TCPU 150565.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 150384.30 TCPU 150566.44 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 150388.95 TCPU 150571.09 CYC 671 ETOT(AU) -4.299173111393E+03 DETOT 2.41E-06 tst 1.40E-14 PX 1.08E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 150427.80 TCPU 150609.99 DIIS TEST: 0.31043E-09 AT SCF CYCLE 671 - DIIS ACTIVE - HISTORY: 593 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 150440.78 TCPU 150622.99 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.12E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 150441.61 TCPU 150623.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 150441.62 TCPU 150623.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 150614.48 TCPU 150796.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 150615.59 TCPU 150798.02 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 150626.37 TCPU 150808.82 CYC 672 ETOT(AU) -4.299173116698E+03 DETOT -5.30E-06 tst 1.35E-14 PX 3.08E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 150665.49 TCPU 150847.99 DIIS TEST: 0.31079E-09 AT SCF CYCLE 672 - DIIS ACTIVE - HISTORY: 594 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 150678.52 TCPU 150861.03 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 150679.45 TCPU 150861.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 150679.54 TCPU 150862.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 150881.40 TCPU 151064.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 150882.44 TCPU 151065.22 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 150886.15 TCPU 151068.94 CYC 673 ETOT(AU) -4.299173115798E+03 DETOT 9.00E-07 tst 1.40E-14 PX 2.85E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 150927.44 TCPU 151110.28 DIIS TEST: 0.31091E-09 AT SCF CYCLE 673 - DIIS ACTIVE - HISTORY: 595 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 150940.78 TCPU 151123.63 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 150941.51 TCPU 151124.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 150941.52 TCPU 151124.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 151086.11 TCPU 151269.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 151087.16 TCPU 151270.21 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 151090.52 TCPU 151273.57 CYC 674 ETOT(AU) -4.299173122524E+03 DETOT -6.73E-06 tst 1.36E-14 PX 8.14E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 151129.09 TCPU 151312.18 DIIS TEST: 0.31120E-09 AT SCF CYCLE 674 - DIIS ACTIVE - HISTORY: 596 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 151142.27 TCPU 151325.38 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 151143.03 TCPU 151326.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 151143.04 TCPU 151326.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 151287.57 TCPU 151470.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 151288.60 TCPU 151471.91 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 151291.89 TCPU 151475.19 CYC 675 ETOT(AU) -4.299173118440E+03 DETOT 4.08E-06 tst 1.34E-14 PX 1.51E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 151332.25 TCPU 151515.61 DIIS TEST: 0.31149E-09 AT SCF CYCLE 675 - DIIS ACTIVE - HISTORY: 597 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 151344.81 TCPU 151528.18 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 151345.58 TCPU 151528.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 151345.59 TCPU 151528.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 151489.78 TCPU 151673.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 151490.83 TCPU 151674.40 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 151494.14 TCPU 151677.71 CYC 676 ETOT(AU) -4.299173120131E+03 DETOT -1.69E-06 tst 7.87E-15 PX 3.37E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 151532.36 TCPU 151715.98 DIIS TEST: 0.31148E-09 AT SCF CYCLE 676 - DIIS ACTIVE - HISTORY: 598 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 151545.47 TCPU 151729.11 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 8.53E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 151546.21 TCPU 151729.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 151546.22 TCPU 151729.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 151712.94 TCPU 151896.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 151714.04 TCPU 151897.90 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 151724.75 TCPU 151908.62 CYC 677 ETOT(AU) -4.299173127038E+03 DETOT -6.91E-06 tst 8.06E-15 PX 2.41E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 151766.31 TCPU 151950.24 DIIS TEST: 0.31254E-09 AT SCF CYCLE 677 - DIIS ACTIVE - HISTORY: 599 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 151779.13 TCPU 151963.07 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.14E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 151780.08 TCPU 151964.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 151780.16 TCPU 151964.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 152028.86 TCPU 152213.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 152029.97 TCPU 152214.23 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 152040.69 TCPU 152224.97 CYC 678 ETOT(AU) -4.299173117497E+03 DETOT 9.54E-06 tst 1.34E-14 PX 2.46E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 152078.37 TCPU 152262.69 DIIS TEST: 0.31290E-09 AT SCF CYCLE 678 - DIIS ACTIVE - HISTORY: 600 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 152091.11 TCPU 152275.46 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 152092.04 TCPU 152276.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 152092.13 TCPU 152276.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 152307.11 TCPU 152491.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 152308.15 TCPU 152492.78 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 152311.45 TCPU 152496.08 CYC 679 ETOT(AU) -4.299173123113E+03 DETOT -5.62E-06 tst 1.14E-14 PX 1.66E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 152350.95 TCPU 152535.63 DIIS TEST: 0.31336E-09 AT SCF CYCLE 679 - DIIS ACTIVE - HISTORY: 601 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 152363.90 TCPU 152548.60 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 152364.65 TCPU 152549.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 152364.66 TCPU 152549.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 152511.21 TCPU 152696.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 152512.27 TCPU 152697.15 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 152515.52 TCPU 152700.41 CYC 680 ETOT(AU) -4.299173127710E+03 DETOT -4.60E-06 tst 1.11E-14 PX 5.28E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 152554.52 TCPU 152739.47 DIIS TEST: 0.31402E-09 AT SCF CYCLE 680 - DIIS ACTIVE - HISTORY: 602 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 152567.11 TCPU 152752.07 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 152567.85 TCPU 152752.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 152567.86 TCPU 152752.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 152751.12 TCPU 152936.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 152752.23 TCPU 152937.43 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 152763.22 TCPU 152948.43 CYC 681 ETOT(AU) -4.299173128852E+03 DETOT -1.14E-06 tst 9.76E-15 PX 1.55E-09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 152803.80 TCPU 152989.07 DIIS TEST: 0.31402E-09 AT SCF CYCLE 681 - DIIS ACTIVE - HISTORY: 603 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 152816.72 TCPU 153002.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 152817.45 TCPU 153002.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 152817.46 TCPU 153002.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 152964.53 TCPU 153150.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 152965.57 TCPU 153151.05 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 152968.86 TCPU 153154.34 CYC 682 ETOT(AU) -4.299173129619E+03 DETOT -7.67E-07 tst 1.03E-14 PX 1.11E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 153007.38 TCPU 153192.91 DIIS TEST: 0.31455E-09 AT SCF CYCLE 682 - DIIS ACTIVE - HISTORY: 603 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 153020.50 TCPU 153206.05 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 153021.24 TCPU 153206.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 153021.25 TCPU 153206.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 153169.82 TCPU 153355.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 153170.86 TCPU 153356.61 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 153174.08 TCPU 153359.82 CYC 683 ETOT(AU) -4.299173119879E+03 DETOT 9.74E-06 tst 9.93E-15 PX 4.87E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 153213.18 TCPU 153398.98 DIIS TEST: 0.31574E-09 AT SCF CYCLE 683 - DIIS ACTIVE - HISTORY: 603 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 153226.40 TCPU 153412.22 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.14E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 153227.37 TCPU 153413.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 153227.46 TCPU 153413.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 153479.53 TCPU 153665.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 153480.57 TCPU 153666.72 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 153483.81 TCPU 153669.96 CYC 684 ETOT(AU) -4.299173124986E+03 DETOT -5.11E-06 tst 1.04E-14 PX 1.45E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 153522.09 TCPU 153708.29 DIIS TEST: 0.31788E-09 AT SCF CYCLE 684 - DIIS ACTIVE - HISTORY: 602 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 153534.86 TCPU 153721.08 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 153535.79 TCPU 153722.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 153535.88 TCPU 153722.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 153738.69 TCPU 153925.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 153739.73 TCPU 153926.22 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 153743.02 TCPU 153929.50 CYC 685 ETOT(AU) -4.299173121412E+03 DETOT 3.57E-06 tst 1.01E-14 PX 3.55E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 153781.61 TCPU 153968.15 DIIS TEST: 0.31847E-09 AT SCF CYCLE 685 - DIIS ACTIVE - HISTORY: 602 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 153795.05 TCPU 153981.61 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 153795.79 TCPU 153982.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 153795.80 TCPU 153982.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 153941.01 TCPU 154127.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 153942.06 TCPU 154128.80 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 153945.36 TCPU 154132.11 CYC 686 ETOT(AU) -4.299173111387E+03 DETOT 1.00E-05 tst 1.38E-14 PX 7.01E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 153982.44 TCPU 154169.24 DIIS TEST: 0.31941E-09 AT SCF CYCLE 686 - DIIS ACTIVE - HISTORY: 603 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 153995.11 TCPU 154181.92 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 153995.85 TCPU 154182.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 153995.87 TCPU 154182.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 154140.73 TCPU 154327.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 154141.79 TCPU 154328.80 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 154145.13 TCPU 154332.14 CYC 687 ETOT(AU) -4.299173106941E+03 DETOT 4.45E-06 tst 1.09E-14 PX 2.40E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 154184.51 TCPU 154371.58 DIIS TEST: 0.31938E-09 AT SCF CYCLE 687 - DIIS ACTIVE - HISTORY: 604 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 154197.14 TCPU 154384.22 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 154197.88 TCPU 154384.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 154197.90 TCPU 154384.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 154343.15 TCPU 154530.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 154344.20 TCPU 154531.47 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 154347.46 TCPU 154534.73 CYC 688 ETOT(AU) -4.299173105040E+03 DETOT 1.90E-06 tst 1.12E-14 PX 2.05E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 154386.32 TCPU 154573.65 DIIS TEST: 0.31933E-09 AT SCF CYCLE 688 - DIIS ACTIVE - HISTORY: 605 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 154399.07 TCPU 154586.42 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 154399.84 TCPU 154587.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 154399.86 TCPU 154587.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 154545.92 TCPU 154733.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 154546.96 TCPU 154734.50 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 154550.31 TCPU 154737.85 CYC 689 ETOT(AU) -4.299173118050E+03 DETOT -1.30E-05 tst 1.18E-14 PX 2.80E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 154589.17 TCPU 154776.76 DIIS TEST: 0.31991E-09 AT SCF CYCLE 689 - DIIS ACTIVE - HISTORY: 606 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 154601.87 TCPU 154789.47 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 154602.67 TCPU 154790.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 154602.68 TCPU 154790.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 154747.94 TCPU 154935.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 154748.98 TCPU 154936.78 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 154752.29 TCPU 154940.09 CYC 690 ETOT(AU) -4.299173105492E+03 DETOT 1.26E-05 tst 7.56E-15 PX 3.98E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 154792.53 TCPU 154980.38 DIIS TEST: 0.31997E-09 AT SCF CYCLE 690 - DIIS ACTIVE - HISTORY: 606 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 154805.16 TCPU 154993.02 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 154806.11 TCPU 154993.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 154806.20 TCPU 154994.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 155112.22 TCPU 155300.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 155113.33 TCPU 155301.60 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 155124.26 TCPU 155312.54 CYC 691 ETOT(AU) -4.299173109243E+03 DETOT -3.75E-06 tst 7.44E-15 PX 5.84E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 155166.14 TCPU 155354.48 DIIS TEST: 0.31998E-09 AT SCF CYCLE 691 - DIIS ACTIVE - HISTORY: 607 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 155178.82 TCPU 155367.18 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 155179.75 TCPU 155368.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 155179.83 TCPU 155368.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 155564.61 TCPU 155753.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 155565.72 TCPU 155754.58 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 155576.58 TCPU 155765.45 CYC 692 ETOT(AU) -4.299173106787E+03 DETOT 2.46E-06 tst 7.93E-15 PX 6.03E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 155617.66 TCPU 155806.59 DIIS TEST: 0.32016E-09 AT SCF CYCLE 692 - DIIS ACTIVE - HISTORY: 608 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 155630.47 TCPU 155819.41 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 155631.41 TCPU 155820.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 155631.49 TCPU 155820.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 155827.12 TCPU 156016.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 155828.23 TCPU 156017.42 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 155839.02 TCPU 156028.23 CYC 693 ETOT(AU) -4.299173115404E+03 DETOT -8.62E-06 tst 8.16E-15 PX 1.25E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 155880.90 TCPU 156070.17 DIIS TEST: 0.32079E-09 AT SCF CYCLE 693 - DIIS ACTIVE - HISTORY: 609 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 155893.82 TCPU 156083.09 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 155894.76 TCPU 156084.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 155894.84 TCPU 156084.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 156284.15 TCPU 156473.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 156285.25 TCPU 156475.03 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 156296.10 TCPU 156485.89 CYC 694 ETOT(AU) -4.299173110118E+03 DETOT 5.29E-06 tst 7.98E-15 PX 6.22E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 156338.76 TCPU 156528.60 DIIS TEST: 0.32089E-09 AT SCF CYCLE 694 - DIIS ACTIVE - HISTORY: 610 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 156351.48 TCPU 156541.35 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 156352.43 TCPU 156542.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 156352.52 TCPU 156542.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 156634.45 TCPU 156824.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 156635.56 TCPU 156825.79 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 156638.52 TCPU 156828.75 CYC 695 ETOT(AU) -4.299173110033E+03 DETOT 8.51E-08 tst 7.31E-15 PX 9.87E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 156681.44 TCPU 156871.73 DIIS TEST: 0.32091E-09 AT SCF CYCLE 695 - DIIS ACTIVE - HISTORY: 611 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 156694.24 TCPU 156884.55 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 156695.04 TCPU 156885.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 156695.06 TCPU 156885.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 156838.45 TCPU 157028.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 156839.51 TCPU 157030.00 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 156842.88 TCPU 157033.38 CYC 696 ETOT(AU) -4.299173109226E+03 DETOT 8.07E-07 tst 8.34E-15 PX 1.12E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 156883.53 TCPU 157074.08 DIIS TEST: 0.32086E-09 AT SCF CYCLE 696 - DIIS ACTIVE - HISTORY: 612 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 156896.29 TCPU 157086.86 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 4.68E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 156897.22 TCPU 157087.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 156897.25 TCPU 157087.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 157062.13 TCPU 157252.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 157063.17 TCPU 157253.95 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 157066.58 TCPU 157257.25 CYC 697 ETOT(AU) -4.299173113722E+03 DETOT -4.50E-06 tst 8.41E-15 PX 6.23E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 157107.69 TCPU 157298.42 DIIS TEST: 0.32095E-09 AT SCF CYCLE 697 - DIIS ACTIVE - HISTORY: 613 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 157120.57 TCPU 157311.32 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 4.28E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 157121.30 TCPU 157312.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 157121.32 TCPU 157312.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 157265.69 TCPU 157456.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 157266.73 TCPU 157457.66 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 157269.95 TCPU 157460.89 CYC 698 ETOT(AU) -4.299173114815E+03 DETOT -1.09E-06 tst 8.49E-15 PX 1.53E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 157311.20 TCPU 157502.19 DIIS TEST: 0.32168E-09 AT SCF CYCLE 698 - DIIS ACTIVE - HISTORY: 614 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 157323.91 TCPU 157514.92 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 157324.64 TCPU 157515.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 157324.65 TCPU 157515.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 157469.56 TCPU 157660.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 157470.61 TCPU 157661.80 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 157474.18 TCPU 157665.38 CYC 699 ETOT(AU) -4.299173103484E+03 DETOT 1.13E-05 tst 8.50E-15 PX 6.77E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 157519.83 TCPU 157711.09 DIIS TEST: 0.32191E-09 AT SCF CYCLE 699 - DIIS ACTIVE - HISTORY: 615 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 157532.60 TCPU 157723.87 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 157533.44 TCPU 157724.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 157533.45 TCPU 157724.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 157721.76 TCPU 157913.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 157722.81 TCPU 157914.33 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 157726.52 TCPU 157918.04 CYC 700 ETOT(AU) -4.299173108454E+03 DETOT -4.97E-06 tst 9.43E-15 PX 5.49E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 157765.57 TCPU 157957.14 DIIS TEST: 0.32186E-09 AT SCF CYCLE 700 - DIIS ACTIVE - HISTORY: 616 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 157778.47 TCPU 157970.06 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 157779.24 TCPU 157970.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 157779.25 TCPU 157970.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 157971.01 TCPU 158162.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 157972.05 TCPU 158163.90 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 157975.83 TCPU 158167.67 CYC 701 ETOT(AU) -4.299173101822E+03 DETOT 6.63E-06 tst 7.81E-15 PX 1.51E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 158017.89 TCPU 158209.79 DIIS TEST: 0.32279E-09 AT SCF CYCLE 701 - DIIS ACTIVE - HISTORY: 617 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 158030.85 TCPU 158222.77 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 158031.59 TCPU 158223.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 158031.61 TCPU 158223.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 158223.00 TCPU 158415.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 158224.05 TCPU 158416.23 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 158227.74 TCPU 158419.92 CYC 702 ETOT(AU) -4.299173110246E+03 DETOT -8.42E-06 tst 1.09E-14 PX 1.44E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 158267.41 TCPU 158459.64 DIIS TEST: 0.32345E-09 AT SCF CYCLE 702 - DIIS ACTIVE - HISTORY: 618 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 158280.68 TCPU 158472.92 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.14E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 158281.43 TCPU 158473.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 158281.45 TCPU 158473.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 158473.79 TCPU 158666.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 158474.85 TCPU 158667.34 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 158478.78 TCPU 158671.28 CYC 703 ETOT(AU) -4.299173112504E+03 DETOT -2.26E-06 tst 1.09E-14 PX 6.08E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 158519.71 TCPU 158712.27 DIIS TEST: 0.32381E-09 AT SCF CYCLE 703 - DIIS ACTIVE - HISTORY: 619 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 158532.58 TCPU 158725.15 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 158533.34 TCPU 158725.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 158533.35 TCPU 158725.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 158729.30 TCPU 158922.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 158730.36 TCPU 158923.19 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 158734.06 TCPU 158926.90 CYC 704 ETOT(AU) -4.299173110356E+03 DETOT 2.15E-06 tst 1.36E-14 PX 2.45E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 158774.98 TCPU 158967.87 DIIS TEST: 0.32400E-09 AT SCF CYCLE 704 - DIIS ACTIVE - HISTORY: 620 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 158788.46 TCPU 158981.36 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 3.98E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 158789.30 TCPU 158982.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 158789.31 TCPU 158982.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 158977.42 TCPU 159170.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 158978.48 TCPU 159171.63 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 158982.42 TCPU 159175.58 CYC 705 ETOT(AU) -4.299173105534E+03 DETOT 4.82E-06 tst 1.04E-14 PX 4.29E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 159024.76 TCPU 159217.96 DIIS TEST: 0.32569E-09 AT SCF CYCLE 705 - DIIS ACTIVE - HISTORY: 621 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 159037.70 TCPU 159230.92 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 159038.46 TCPU 159231.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 159038.47 TCPU 159231.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 159233.33 TCPU 159426.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 159234.40 TCPU 159427.88 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 159238.15 TCPU 159431.63 CYC 706 ETOT(AU) -4.299173106976E+03 DETOT -1.44E-06 tst 8.05E-15 PX 6.92E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 159279.41 TCPU 159472.95 DIIS TEST: 0.32564E-09 AT SCF CYCLE 706 - DIIS ACTIVE - HISTORY: 622 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 159292.56 TCPU 159486.12 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 159293.53 TCPU 159487.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 159293.55 TCPU 159487.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 159476.40 TCPU 159670.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 159477.45 TCPU 159671.24 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 159481.06 TCPU 159674.86 CYC 707 ETOT(AU) -4.299173113742E+03 DETOT -6.77E-06 tst 9.19E-15 PX 3.31E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 159523.56 TCPU 159717.41 DIIS TEST: 0.32557E-09 AT SCF CYCLE 707 - DIIS ACTIVE - HISTORY: 623 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 159536.25 TCPU 159730.12 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.27E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 159536.99 TCPU 159730.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 159537.00 TCPU 159730.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 159725.04 TCPU 159919.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 159726.09 TCPU 159920.21 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 159729.80 TCPU 159923.93 CYC 708 ETOT(AU) -4.299173113266E+03 DETOT 4.76E-07 tst 1.26E-14 PX 6.17E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 159770.36 TCPU 159964.53 DIIS TEST: 0.32556E-09 AT SCF CYCLE 708 - DIIS ACTIVE - HISTORY: 624 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 159783.64 TCPU 159977.83 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 159784.42 TCPU 159978.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 159784.44 TCPU 159978.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 159962.76 TCPU 160157.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 159963.79 TCPU 160158.22 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 159967.43 TCPU 160161.86 CYC 709 ETOT(AU) -4.299173117649E+03 DETOT -4.38E-06 tst 1.28E-14 PX 3.21E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 160009.03 TCPU 160203.51 DIIS TEST: 0.32594E-09 AT SCF CYCLE 709 - DIIS ACTIVE - HISTORY: 625 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 160021.97 TCPU 160216.47 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 160022.74 TCPU 160217.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 160022.75 TCPU 160217.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 160200.32 TCPU 160395.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 160201.37 TCPU 160396.10 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 160205.00 TCPU 160399.74 CYC 710 ETOT(AU) -4.299173107350E+03 DETOT 1.03E-05 tst 1.24E-14 PX 2.11E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 160245.21 TCPU 160440.00 DIIS TEST: 0.32617E-09 AT SCF CYCLE 710 - DIIS ACTIVE - HISTORY: 626 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 160257.88 TCPU 160452.69 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 160258.63 TCPU 160453.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 160258.64 TCPU 160453.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 160442.58 TCPU 160637.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 160443.62 TCPU 160638.67 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 160447.37 TCPU 160642.43 CYC 711 ETOT(AU) -4.299173105897E+03 DETOT 1.45E-06 tst 1.23E-14 PX 1.69E-09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 160492.14 TCPU 160687.25 DIIS TEST: 0.32618E-09 AT SCF CYCLE 711 - DIIS ACTIVE - HISTORY: 627 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 160505.04 TCPU 160700.17 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 160505.82 TCPU 160700.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 160505.83 TCPU 160700.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 160678.00 TCPU 160873.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 160679.04 TCPU 160874.39 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 160682.54 TCPU 160877.90 CYC 712 ETOT(AU) -4.299173114391E+03 DETOT -8.49E-06 tst 1.11E-14 PX 1.47E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 160723.97 TCPU 160919.37 DIIS TEST: 0.32622E-09 AT SCF CYCLE 712 - DIIS ACTIVE - HISTORY: 628 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 160736.69 TCPU 160932.11 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.92E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 160737.43 TCPU 160932.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 160737.45 TCPU 160932.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 160912.54 TCPU 161108.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 160913.58 TCPU 161109.23 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 160917.02 TCPU 161112.67 CYC 713 ETOT(AU) -4.299173114556E+03 DETOT -1.65E-07 tst 9.50E-15 PX 6.28E-09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 160961.29 TCPU 161157.00 DIIS TEST: 0.32623E-09 AT SCF CYCLE 713 - DIIS ACTIVE - HISTORY: 629 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 160973.94 TCPU 161169.67 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.45E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 160974.70 TCPU 161170.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 160974.71 TCPU 161170.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 161157.39 TCPU 161353.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 161158.44 TCPU 161354.40 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 161161.90 TCPU 161357.87 CYC 714 ETOT(AU) -4.299173114509E+03 DETOT 4.74E-08 tst 1.03E-14 PX 1.02E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 161204.65 TCPU 161400.67 DIIS TEST: 0.32616E-09 AT SCF CYCLE 714 - DIIS ACTIVE - HISTORY: 630 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 161217.54 TCPU 161413.58 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 161218.31 TCPU 161414.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 161218.33 TCPU 161414.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 161401.40 TCPU 161597.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 161402.45 TCPU 161598.73 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 161406.04 TCPU 161602.33 CYC 715 ETOT(AU) -4.299173116500E+03 DETOT -1.99E-06 tst 1.02E-14 PX 1.15E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 161448.72 TCPU 161645.07 DIIS TEST: 0.32557E-09 AT SCF CYCLE 715 - DIIS ACTIVE - HISTORY: 631 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 161461.71 TCPU 161658.06 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.71E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 161462.47 TCPU 161658.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 161462.48 TCPU 161658.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 161641.68 TCPU 161838.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 161642.72 TCPU 161839.32 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 161646.09 TCPU 161842.69 CYC 716 ETOT(AU) -4.299173118697E+03 DETOT -2.20E-06 tst 1.17E-14 PX 3.47E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 161685.50 TCPU 161882.15 DIIS TEST: 0.32546E-09 AT SCF CYCLE 716 - DIIS ACTIVE - HISTORY: 632 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 161698.30 TCPU 161894.97 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 161699.07 TCPU 161895.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 161699.08 TCPU 161895.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 161872.59 TCPU 162069.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 161873.63 TCPU 162070.52 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 161876.88 TCPU 162073.78 CYC 717 ETOT(AU) -4.299173114434E+03 DETOT 4.26E-06 tst 1.28E-14 PX 2.69E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 161918.10 TCPU 162115.04 DIIS TEST: 0.32565E-09 AT SCF CYCLE 717 - DIIS ACTIVE - HISTORY: 633 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 161930.84 TCPU 162127.80 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 161931.60 TCPU 162128.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 161931.62 TCPU 162128.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 162105.11 TCPU 162302.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 162106.16 TCPU 162303.35 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 162109.53 TCPU 162306.73 CYC 718 ETOT(AU) -4.299173119880E+03 DETOT -5.45E-06 tst 1.19E-14 PX 5.39E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 162154.20 TCPU 162351.46 DIIS TEST: 0.32552E-09 AT SCF CYCLE 718 - DIIS ACTIVE - HISTORY: 634 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 162167.11 TCPU 162364.38 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.42E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 162167.86 TCPU 162365.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 162167.87 TCPU 162365.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 162315.99 TCPU 162513.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 162317.04 TCPU 162514.50 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 162320.31 TCPU 162517.78 CYC 719 ETOT(AU) -4.299173118035E+03 DETOT 1.84E-06 tst 1.32E-14 PX 2.57E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 162365.35 TCPU 162562.88 DIIS TEST: 0.32489E-09 AT SCF CYCLE 719 - DIIS ACTIVE - HISTORY: 635 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 162378.26 TCPU 162575.80 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 162379.01 TCPU 162576.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 162379.02 TCPU 162576.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 162536.87 TCPU 162734.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 162537.92 TCPU 162735.67 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 162541.22 TCPU 162738.97 CYC 720 ETOT(AU) -4.299173117943E+03 DETOT 9.27E-08 tst 1.11E-14 PX 5.41E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 162583.63 TCPU 162781.44 DIIS TEST: 0.32493E-09 AT SCF CYCLE 720 - DIIS ACTIVE - HISTORY: 636 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 162596.51 TCPU 162794.34 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 162597.25 TCPU 162795.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 162597.27 TCPU 162795.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 162757.58 TCPU 162955.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 162758.62 TCPU 162956.66 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 162761.94 TCPU 162959.98 CYC 721 ETOT(AU) -4.299173119698E+03 DETOT -1.76E-06 tst 1.12E-14 PX 8.37E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 162804.51 TCPU 163002.61 DIIS TEST: 0.32502E-09 AT SCF CYCLE 721 - DIIS ACTIVE - HISTORY: 637 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 162817.30 TCPU 163015.42 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.32E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 162818.04 TCPU 163016.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 162818.05 TCPU 163016.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 162978.98 TCPU 163177.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 162980.03 TCPU 163178.36 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 162983.38 TCPU 163181.71 CYC 722 ETOT(AU) -4.299173120612E+03 DETOT -9.14E-07 tst 1.09E-14 PX 1.53E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 163027.06 TCPU 163225.45 DIIS TEST: 0.32509E-09 AT SCF CYCLE 722 - DIIS ACTIVE - HISTORY: 638 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 163040.45 TCPU 163238.85 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 163041.26 TCPU 163239.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 163041.27 TCPU 163239.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 163202.05 TCPU 163400.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 163203.10 TCPU 163401.71 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 163206.34 TCPU 163404.96 CYC 723 ETOT(AU) -4.299173111117E+03 DETOT 9.49E-06 tst 1.12E-14 PX 4.35E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 163249.90 TCPU 163448.57 DIIS TEST: 0.32518E-09 AT SCF CYCLE 723 - DIIS ACTIVE - HISTORY: 639 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 163262.69 TCPU 163461.38 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 163263.44 TCPU 163462.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 163263.54 TCPU 163462.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 163424.10 TCPU 163622.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 163425.14 TCPU 163623.96 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 163428.42 TCPU 163627.25 CYC 724 ETOT(AU) -4.299173123038E+03 DETOT -1.19E-05 tst 8.77E-15 PX 4.28E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 163476.27 TCPU 163675.15 DIIS TEST: 0.32529E-09 AT SCF CYCLE 724 - DIIS ACTIVE - HISTORY: 640 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 163489.03 TCPU 163687.94 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 163489.87 TCPU 163688.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 163489.88 TCPU 163688.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 163650.74 TCPU 163849.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 163651.79 TCPU 163850.90 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 163655.12 TCPU 163854.24 CYC 725 ETOT(AU) -4.299173118386E+03 DETOT 4.65E-06 tst 8.71E-15 PX 1.52E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 163699.32 TCPU 163898.49 DIIS TEST: 0.32530E-09 AT SCF CYCLE 725 - DIIS ACTIVE - HISTORY: 641 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 163712.40 TCPU 163911.59 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 163713.13 TCPU 163912.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 163713.15 TCPU 163912.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 163874.84 TCPU 164074.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 163875.89 TCPU 164075.29 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 163879.22 TCPU 164078.63 CYC 726 ETOT(AU) -4.299173120288E+03 DETOT -1.90E-06 tst 8.69E-15 PX 1.76E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 163923.47 TCPU 164122.94 DIIS TEST: 0.32558E-09 AT SCF CYCLE 726 - DIIS ACTIVE - HISTORY: 642 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 163936.54 TCPU 164136.03 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 163937.28 TCPU 164136.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 163937.29 TCPU 164136.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 164099.44 TCPU 164299.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 164100.48 TCPU 164300.18 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 164103.79 TCPU 164303.48 CYC 727 ETOT(AU) -4.299173123762E+03 DETOT -3.47E-06 tst 8.49E-15 PX 1.14E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 164149.74 TCPU 164349.46 DIIS TEST: 0.32559E-09 AT SCF CYCLE 727 - DIIS ACTIVE - HISTORY: 643 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 164162.65 TCPU 164362.39 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 8.53E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 164163.42 TCPU 164363.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 164163.43 TCPU 164363.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 164324.27 TCPU 164524.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 164325.31 TCPU 164525.26 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 164328.61 TCPU 164528.56 CYC 728 ETOT(AU) -4.299173126198E+03 DETOT -2.44E-06 tst 9.81E-15 PX 3.06E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 164373.25 TCPU 164573.26 DIIS TEST: 0.32543E-09 AT SCF CYCLE 728 - DIIS ACTIVE - HISTORY: 644 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 164386.15 TCPU 164586.17 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 164386.89 TCPU 164586.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 164386.90 TCPU 164586.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 164549.35 TCPU 164749.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 164550.40 TCPU 164750.64 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 164553.75 TCPU 164753.99 CYC 729 ETOT(AU) -4.299173120188E+03 DETOT 6.01E-06 tst 1.09E-14 PX 8.92E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 164599.37 TCPU 164799.67 DIIS TEST: 0.32532E-09 AT SCF CYCLE 729 - DIIS ACTIVE - HISTORY: 645 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 164612.20 TCPU 164812.52 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 164612.95 TCPU 164813.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 164612.96 TCPU 164813.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 164775.05 TCPU 164975.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 164776.09 TCPU 164976.62 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 164779.41 TCPU 164979.94 CYC 730 ETOT(AU) -4.299173123284E+03 DETOT -3.10E-06 tst 1.20E-14 PX 2.79E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 164824.19 TCPU 165024.78 DIIS TEST: 0.32520E-09 AT SCF CYCLE 730 - DIIS ACTIVE - HISTORY: 646 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 164837.48 TCPU 165038.09 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 164838.24 TCPU 165038.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 164838.25 TCPU 165038.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 164999.74 TCPU 165200.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 165000.79 TCPU 165201.61 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 165004.11 TCPU 165204.91 CYC 731 ETOT(AU) -4.299173121783E+03 DETOT 1.50E-06 tst 1.17E-14 PX 2.20E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 165050.55 TCPU 165251.41 DIIS TEST: 0.32528E-09 AT SCF CYCLE 731 - DIIS ACTIVE - HISTORY: 647 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 165063.61 TCPU 165264.49 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 165064.38 TCPU 165265.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 165064.39 TCPU 165265.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 165226.21 TCPU 165427.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 165227.26 TCPU 165428.36 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 165230.63 TCPU 165431.72 CYC 732 ETOT(AU) -4.299173124000E+03 DETOT -2.22E-06 tst 1.15E-14 PX 1.73E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 165275.97 TCPU 165477.12 DIIS TEST: 0.32524E-09 AT SCF CYCLE 732 - DIIS ACTIVE - HISTORY: 648 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 165288.83 TCPU 165490.00 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 165289.63 TCPU 165490.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 165289.65 TCPU 165490.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 165453.72 TCPU 165655.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 165454.77 TCPU 165656.16 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 165458.07 TCPU 165659.46 CYC 733 ETOT(AU) -4.299173119295E+03 DETOT 4.71E-06 tst 1.30E-14 PX 7.73E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 165505.29 TCPU 165706.74 DIIS TEST: 0.32501E-09 AT SCF CYCLE 733 - DIIS ACTIVE - HISTORY: 648 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 165518.24 TCPU 165719.71 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 165519.00 TCPU 165720.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 165519.01 TCPU 165720.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 165684.58 TCPU 165886.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 165685.65 TCPU 165887.34 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 165688.98 TCPU 165890.67 CYC 734 ETOT(AU) -4.299173121811E+03 DETOT -2.52E-06 tst 1.14E-14 PX 3.74E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 165736.14 TCPU 165937.89 DIIS TEST: 0.32504E-09 AT SCF CYCLE 734 - DIIS ACTIVE - HISTORY: 649 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 165749.21 TCPU 165950.98 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 165749.96 TCPU 165951.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 165749.97 TCPU 165951.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 165914.49 TCPU 166116.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 165915.54 TCPU 166117.52 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 165918.89 TCPU 166120.88 CYC 735 ETOT(AU) -4.299173122173E+03 DETOT -3.62E-07 tst 1.21E-14 PX 4.15E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 165964.20 TCPU 166166.25 DIIS TEST: 0.32488E-09 AT SCF CYCLE 735 - DIIS ACTIVE - HISTORY: 650 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 165977.07 TCPU 166179.14 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 165977.83 TCPU 166179.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 165977.84 TCPU 166179.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 166141.79 TCPU 166344.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 166142.82 TCPU 166345.10 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 166146.06 TCPU 166348.34 CYC 736 ETOT(AU) -4.299173120639E+03 DETOT 1.53E-06 tst 1.15E-14 PX 2.22E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 166189.56 TCPU 166391.90 DIIS TEST: 0.32480E-09 AT SCF CYCLE 736 - DIIS ACTIVE - HISTORY: 651 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 166202.47 TCPU 166404.83 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 166203.54 TCPU 166405.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 166203.56 TCPU 166405.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 166369.37 TCPU 166571.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 166370.42 TCPU 166573.00 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 166373.71 TCPU 166576.29 CYC 737 ETOT(AU) -4.299173117211E+03 DETOT 3.43E-06 tst 1.13E-14 PX 6.46E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 166420.76 TCPU 166623.40 DIIS TEST: 0.32494E-09 AT SCF CYCLE 737 - DIIS ACTIVE - HISTORY: 652 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 166433.47 TCPU 166636.13 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 166434.24 TCPU 166636.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 166434.26 TCPU 166636.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 166600.36 TCPU 166803.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 166601.47 TCPU 166804.34 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 166604.69 TCPU 166807.57 CYC 738 ETOT(AU) -4.299173117345E+03 DETOT -1.34E-07 tst 1.25E-14 PX 8.68E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 166652.90 TCPU 166855.84 DIIS TEST: 0.32490E-09 AT SCF CYCLE 738 - DIIS ACTIVE - HISTORY: 652 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 166665.72 TCPU 166868.68 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 166666.48 TCPU 166869.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 166666.50 TCPU 166869.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 166833.64 TCPU 167036.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 166834.69 TCPU 167037.87 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 166837.97 TCPU 167041.15 CYC 739 ETOT(AU) -4.299173118716E+03 DETOT -1.37E-06 tst 1.25E-14 PX 3.93E-09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 166886.31 TCPU 167089.56 DIIS TEST: 0.32488E-09 AT SCF CYCLE 739 - DIIS ACTIVE - HISTORY: 653 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 166899.23 TCPU 167102.49 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 166899.97 TCPU 167103.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 166899.99 TCPU 167103.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 167068.62 TCPU 167272.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 167069.66 TCPU 167273.15 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 167072.91 TCPU 167276.40 CYC 740 ETOT(AU) -4.299173119598E+03 DETOT -8.82E-07 tst 1.27E-14 PX 4.03E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 167123.29 TCPU 167326.84 DIIS TEST: 0.32504E-09 AT SCF CYCLE 740 - DIIS ACTIVE - HISTORY: 654 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 167136.66 TCPU 167340.23 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 167137.42 TCPU 167340.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 167137.43 TCPU 167341.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 167303.24 TCPU 167507.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 167304.29 TCPU 167508.07 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 167307.61 TCPU 167511.40 CYC 741 ETOT(AU) -4.299173121945E+03 DETOT -2.35E-06 tst 1.26E-14 PX 2.27E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 167357.19 TCPU 167561.05 DIIS TEST: 0.32548E-09 AT SCF CYCLE 741 - DIIS ACTIVE - HISTORY: 655 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 167370.07 TCPU 167573.94 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 167370.85 TCPU 167574.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 167370.86 TCPU 167574.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 167547.46 TCPU 167751.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 167548.50 TCPU 167752.61 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 167551.76 TCPU 167755.87 CYC 742 ETOT(AU) -4.299173113293E+03 DETOT 8.65E-06 tst 7.65E-15 PX 1.10E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 167599.60 TCPU 167803.77 DIIS TEST: 0.32576E-09 AT SCF CYCLE 742 - DIIS ACTIVE - HISTORY: 656 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 167612.58 TCPU 167816.77 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 167613.33 TCPU 167817.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 167613.34 TCPU 167817.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 167781.24 TCPU 167985.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 167782.29 TCPU 167986.69 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 167785.58 TCPU 167990.00 CYC 743 ETOT(AU) -4.299173114246E+03 DETOT -9.53E-07 tst 7.55E-15 PX 5.36E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 167836.29 TCPU 168040.76 DIIS TEST: 0.32586E-09 AT SCF CYCLE 743 - DIIS ACTIVE - HISTORY: 657 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 167849.20 TCPU 168053.69 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 167849.95 TCPU 168054.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 167849.97 TCPU 168054.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 168016.63 TCPU 168221.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 168017.66 TCPU 168222.35 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 168020.95 TCPU 168225.65 CYC 744 ETOT(AU) -4.299173121469E+03 DETOT -7.22E-06 tst 7.79E-15 PX 6.37E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 168070.54 TCPU 168275.30 DIIS TEST: 0.32592E-09 AT SCF CYCLE 744 - DIIS ACTIVE - HISTORY: 658 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 168083.47 TCPU 168288.24 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 168084.26 TCPU 168289.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 168084.28 TCPU 168289.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 168253.28 TCPU 168458.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 168254.42 TCPU 168459.42 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 168258.11 TCPU 168463.11 CYC 745 ETOT(AU) -4.299173112272E+03 DETOT 9.20E-06 tst 6.86E-15 PX 4.35E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 168309.37 TCPU 168514.44 DIIS TEST: 0.32602E-09 AT SCF CYCLE 745 - DIIS ACTIVE - HISTORY: 659 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 168322.29 TCPU 168527.37 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 168323.04 TCPU 168528.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 168323.06 TCPU 168528.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 168491.16 TCPU 168696.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 168492.21 TCPU 168697.52 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 168495.47 TCPU 168700.77 CYC 746 ETOT(AU) -4.299173120185E+03 DETOT -7.91E-06 tst 7.37E-15 PX 2.29E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 168545.41 TCPU 168750.78 DIIS TEST: 0.32595E-09 AT SCF CYCLE 746 - DIIS ACTIVE - HISTORY: 660 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 168558.46 TCPU 168763.85 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 168559.23 TCPU 168764.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 168559.25 TCPU 168764.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 168729.59 TCPU 168935.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 168730.64 TCPU 168936.25 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 168733.94 TCPU 168939.56 CYC 747 ETOT(AU) -4.299173109077E+03 DETOT 1.11E-05 tst 6.83E-15 PX 1.47E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 168780.00 TCPU 168985.68 DIIS TEST: 0.32594E-09 AT SCF CYCLE 747 - DIIS ACTIVE - HISTORY: 661 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 168792.92 TCPU 168998.62 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 168793.71 TCPU 168999.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 168793.72 TCPU 168999.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 168963.91 TCPU 169169.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 168964.96 TCPU 169170.87 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 168968.32 TCPU 169174.24 CYC 748 ETOT(AU) -4.299173119345E+03 DETOT -1.03E-05 tst 6.74E-15 PX 8.15E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 169014.20 TCPU 169220.18 DIIS TEST: 0.32590E-09 AT SCF CYCLE 748 - DIIS ACTIVE - HISTORY: 662 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 169027.25 TCPU 169233.25 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 169027.99 TCPU 169233.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 169028.01 TCPU 169234.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 169195.46 TCPU 169401.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 169196.51 TCPU 169402.73 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 169199.88 TCPU 169406.10 CYC 749 ETOT(AU) -4.299173120921E+03 DETOT -1.58E-06 tst 6.40E-15 PX 1.98E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 169245.22 TCPU 169451.50 DIIS TEST: 0.32622E-09 AT SCF CYCLE 749 - DIIS ACTIVE - HISTORY: 663 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 169258.03 TCPU 169464.32 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 169258.79 TCPU 169465.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 169258.81 TCPU 169465.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 169429.03 TCPU 169635.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 169430.07 TCPU 169636.59 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 169433.35 TCPU 169639.88 CYC 750 ETOT(AU) -4.299173119945E+03 DETOT 9.76E-07 tst 6.46E-15 PX 5.89E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 169479.99 TCPU 169686.57 DIIS TEST: 0.32622E-09 AT SCF CYCLE 750 - DIIS ACTIVE - HISTORY: 664 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 169492.86 TCPU 169699.46 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 4.02E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 169493.63 TCPU 169700.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 169493.64 TCPU 169700.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 169661.73 TCPU 169868.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 169662.77 TCPU 169869.59 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 169666.18 TCPU 169873.01 CYC 751 ETOT(AU) -4.299173122297E+03 DETOT -2.35E-06 tst 6.47E-15 PX 1.30E-08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 169710.93 TCPU 169917.81 DIIS TEST: 0.32622E-09 AT SCF CYCLE 751 - DIIS ACTIVE - HISTORY: 665 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 169723.85 TCPU 169930.76 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 169724.61 TCPU 169931.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 169724.62 TCPU 169931.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 169898.18 TCPU 170105.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 169899.22 TCPU 170106.35 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 169902.58 TCPU 170109.72 CYC 752 ETOT(AU) -4.299173129935E+03 DETOT -7.64E-06 tst 6.60E-15 PX 2.77E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 169948.21 TCPU 170155.40 DIIS TEST: 0.32631E-09 AT SCF CYCLE 752 - DIIS ACTIVE - HISTORY: 666 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 169961.19 TCPU 170168.40 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 9.06E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 169961.94 TCPU 170169.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 169961.96 TCPU 170169.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 170131.82 TCPU 170339.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 170132.86 TCPU 170340.29 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 170136.29 TCPU 170343.72 CYC 753 ETOT(AU) -4.299173123918E+03 DETOT 6.02E-06 tst 6.67E-15 PX 2.79E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 170181.17 TCPU 170388.67 DIIS TEST: 0.32632E-09 AT SCF CYCLE 753 - DIIS ACTIVE - HISTORY: 667 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 170194.13 TCPU 170401.64 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 170195.08 TCPU 170402.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 170195.09 TCPU 170402.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 170369.21 TCPU 170576.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 170370.26 TCPU 170578.00 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 170373.66 TCPU 170581.41 CYC 754 ETOT(AU) -4.299173121696E+03 DETOT 2.22E-06 tst 6.26E-15 PX 8.03E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 170421.93 TCPU 170629.74 DIIS TEST: 0.32620E-09 AT SCF CYCLE 754 - DIIS ACTIVE - HISTORY: 668 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 170434.96 TCPU 170642.78 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 170435.69 TCPU 170643.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 170435.70 TCPU 170643.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 170605.12 TCPU 170813.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 170606.16 TCPU 170814.21 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 170609.49 TCPU 170817.54 CYC 755 ETOT(AU) -4.299173122423E+03 DETOT -7.27E-07 tst 6.31E-15 PX 5.84E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 170659.14 TCPU 170867.25 DIIS TEST: 0.32604E-09 AT SCF CYCLE 755 - DIIS ACTIVE - HISTORY: 669 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 170672.11 TCPU 170880.24 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 170672.85 TCPU 170880.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 170672.86 TCPU 170881.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 170841.59 TCPU 171049.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 170842.64 TCPU 171051.00 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 170846.01 TCPU 171054.37 CYC 756 ETOT(AU) -4.299173122165E+03 DETOT 2.58E-07 tst 6.00E-15 PX 1.67E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 170896.79 TCPU 171105.20 DIIS TEST: 0.32648E-09 AT SCF CYCLE 756 - DIIS ACTIVE - HISTORY: 670 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 170909.78 TCPU 171118.21 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 170910.51 TCPU 171118.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 170910.53 TCPU 171118.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 171078.93 TCPU 171287.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 171079.98 TCPU 171288.63 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 171083.36 TCPU 171292.01 CYC 757 ETOT(AU) -4.299173118083E+03 DETOT 4.08E-06 tst 6.06E-15 PX 2.68E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 171132.20 TCPU 171340.92 DIIS TEST: 0.32649E-09 AT SCF CYCLE 757 - DIIS ACTIVE - HISTORY: 671 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 171145.21 TCPU 171353.94 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 171146.00 TCPU 171354.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 171146.01 TCPU 171354.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 171321.64 TCPU 171530.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 171322.69 TCPU 171531.66 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 171326.17 TCPU 171535.14 CYC 758 ETOT(AU) -4.299173114502E+03 DETOT 3.58E-06 tst 5.90E-15 PX 7.64E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 171374.98 TCPU 171584.02 DIIS TEST: 0.32651E-09 AT SCF CYCLE 758 - DIIS ACTIVE - HISTORY: 672 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 171387.88 TCPU 171596.93 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 6.35E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 171388.61 TCPU 171597.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 171388.63 TCPU 171597.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 171564.22 TCPU 171773.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 171565.27 TCPU 171774.55 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 171568.56 TCPU 171777.84 CYC 759 ETOT(AU) -4.299173112647E+03 DETOT 1.85E-06 tst 5.90E-15 PX 2.03E-08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 171622.27 TCPU 171831.63 DIIS TEST: 0.32651E-09 AT SCF CYCLE 759 - DIIS ACTIVE - HISTORY: 673 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 171635.37 TCPU 171844.74 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 171636.18 TCPU 171845.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 171636.19 TCPU 171845.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 171803.58 TCPU 172013.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 171804.63 TCPU 172014.22 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 171807.92 TCPU 172017.51 CYC 760 ETOT(AU) -4.299173112083E+03 DETOT 5.65E-07 tst 6.52E-15 PX 1.35E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 171863.35 TCPU 172073.02 DIIS TEST: 0.32688E-09 AT SCF CYCLE 760 - DIIS ACTIVE - HISTORY: 674 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 171876.77 TCPU 172086.46 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 8.53E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 171877.51 TCPU 172087.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 171877.52 TCPU 172087.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 172045.71 TCPU 172255.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 172046.77 TCPU 172256.67 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 172050.11 TCPU 172260.02 CYC 761 ETOT(AU) -4.299173113249E+03 DETOT -1.17E-06 tst 8.77E-15 PX 1.58E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 172097.37 TCPU 172307.34 DIIS TEST: 0.32727E-09 AT SCF CYCLE 761 - DIIS ACTIVE - HISTORY: 675 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 172110.24 TCPU 172320.23 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 172110.97 TCPU 172320.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 172110.98 TCPU 172320.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 172277.03 TCPU 172487.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 172278.07 TCPU 172488.28 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 172281.31 TCPU 172491.51 CYC 762 ETOT(AU) -4.299173113230E+03 DETOT 1.98E-08 tst 9.49E-15 PX 6.50E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 172329.65 TCPU 172539.92 DIIS TEST: 0.32740E-09 AT SCF CYCLE 762 - DIIS ACTIVE - HISTORY: 676 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 172342.70 TCPU 172552.99 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 172343.55 TCPU 172553.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 172343.56 TCPU 172553.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 172511.17 TCPU 172721.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 172512.22 TCPU 172722.73 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 172515.51 TCPU 172726.03 CYC 763 ETOT(AU) -4.299173109418E+03 DETOT 3.81E-06 tst 9.78E-15 PX 1.46E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 172565.15 TCPU 172775.73 DIIS TEST: 0.32745E-09 AT SCF CYCLE 763 - DIIS ACTIVE - HISTORY: 677 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 172578.10 TCPU 172788.69 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 172578.90 TCPU 172789.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 172578.92 TCPU 172789.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 172746.40 TCPU 172957.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 172747.43 TCPU 172958.24 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 172750.76 TCPU 172961.58 CYC 764 ETOT(AU) -4.299173104844E+03 DETOT 4.57E-06 tst 1.01E-14 PX 1.57E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 172799.27 TCPU 173010.16 DIIS TEST: 0.32745E-09 AT SCF CYCLE 764 - DIIS ACTIVE - HISTORY: 678 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 172812.20 TCPU 173023.10 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 172812.98 TCPU 173023.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 172813.00 TCPU 173023.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 172982.81 TCPU 173193.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 172983.85 TCPU 173194.97 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 172987.16 TCPU 173198.28 CYC 765 ETOT(AU) -4.299173107583E+03 DETOT -2.74E-06 tst 8.26E-15 PX 2.22E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 173036.01 TCPU 173247.19 DIIS TEST: 0.32751E-09 AT SCF CYCLE 765 - DIIS ACTIVE - HISTORY: 679 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 173049.00 TCPU 173260.20 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 173049.74 TCPU 173260.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 173049.75 TCPU 173260.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 173225.20 TCPU 173436.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 173226.24 TCPU 173437.67 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 173229.49 TCPU 173440.93 CYC 766 ETOT(AU) -4.299173109149E+03 DETOT -1.57E-06 tst 7.03E-15 PX 1.43E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 173276.71 TCPU 173488.21 DIIS TEST: 0.32752E-09 AT SCF CYCLE 766 - DIIS ACTIVE - HISTORY: 680 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 173289.69 TCPU 173501.21 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 173290.48 TCPU 173502.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 173290.50 TCPU 173502.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 173462.36 TCPU 173674.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 173463.48 TCPU 173675.22 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 173469.63 TCPU 173681.39 CYC 767 ETOT(AU) -4.299173110019E+03 DETOT -8.70E-07 tst 7.92E-15 PX 5.81E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 173516.95 TCPU 173728.77 DIIS TEST: 0.32752E-09 AT SCF CYCLE 767 - DIIS ACTIVE - HISTORY: 681 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 173529.91 TCPU 173741.74 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 173530.66 TCPU 173742.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 173530.68 TCPU 173742.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 173701.61 TCPU 173913.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 173702.66 TCPU 173914.72 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 173706.10 TCPU 173918.16 CYC 768 ETOT(AU) -4.299173114112E+03 DETOT -4.09E-06 tst 7.02E-15 PX 2.39E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 173753.11 TCPU 173965.23 DIIS TEST: 0.32748E-09 AT SCF CYCLE 768 - DIIS ACTIVE - HISTORY: 682 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 173766.26 TCPU 173978.40 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 173767.02 TCPU 173979.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 173767.03 TCPU 173979.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 173936.19 TCPU 174148.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 173937.24 TCPU 174149.60 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 173940.72 TCPU 174153.08 CYC 769 ETOT(AU) -4.299173109226E+03 DETOT 4.89E-06 tst 7.32E-15 PX 7.10E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 173994.39 TCPU 174206.82 DIIS TEST: 0.32748E-09 AT SCF CYCLE 769 - DIIS ACTIVE - HISTORY: 683 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 174007.52 TCPU 174219.97 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 174008.42 TCPU 174220.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 174008.43 TCPU 174220.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 174185.67 TCPU 174398.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 174186.72 TCPU 174399.40 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 174190.20 TCPU 174402.89 CYC 770 ETOT(AU) -4.299173104184E+03 DETOT 5.04E-06 tst 7.33E-15 PX 5.41E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 174241.68 TCPU 174454.43 DIIS TEST: 0.32759E-09 AT SCF CYCLE 770 - DIIS ACTIVE - HISTORY: 684 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 174254.60 TCPU 174467.37 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 174255.40 TCPU 174468.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 174255.42 TCPU 174468.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 174433.40 TCPU 174646.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 174434.49 TCPU 174647.50 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 174438.54 TCPU 174651.55 CYC 771 ETOT(AU) -4.299173105400E+03 DETOT -1.22E-06 tst 6.89E-15 PX 9.69E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 174489.66 TCPU 174702.73 DIIS TEST: 0.32768E-09 AT SCF CYCLE 771 - DIIS ACTIVE - HISTORY: 685 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 174502.76 TCPU 174715.85 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 174503.51 TCPU 174716.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 174503.52 TCPU 174716.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 174675.84 TCPU 174889.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 174676.88 TCPU 174890.19 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 174680.20 TCPU 174893.53 CYC 772 ETOT(AU) -4.299173108634E+03 DETOT -3.23E-06 tst 6.79E-15 PX 5.13E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 174735.05 TCPU 174948.44 DIIS TEST: 0.32688E-09 AT SCF CYCLE 772 - DIIS ACTIVE - HISTORY: 686 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 174748.33 TCPU 174961.74 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.99E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 174749.15 TCPU 174962.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 174749.20 TCPU 174962.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 174950.47 TCPU 175164.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 174951.52 TCPU 175165.19 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 174954.81 TCPU 175168.49 CYC 773 ETOT(AU) -4.299173104453E+03 DETOT 4.18E-06 tst 7.57E-15 PX 1.45E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 175008.85 TCPU 175222.60 DIIS TEST: 0.32814E-09 AT SCF CYCLE 773 - DIIS ACTIVE - HISTORY: 687 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 175021.91 TCPU 175235.68 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 175023.02 TCPU 175236.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 175023.03 TCPU 175236.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 175192.50 TCPU 175406.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 175193.55 TCPU 175407.54 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 175196.90 TCPU 175410.89 CYC 774 ETOT(AU) -4.299173107174E+03 DETOT -2.72E-06 tst 7.87E-15 PX 1.02E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 175251.04 TCPU 175465.11 DIIS TEST: 0.32797E-09 AT SCF CYCLE 774 - DIIS ACTIVE - HISTORY: 688 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 175264.06 TCPU 175478.14 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 3.34E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 175264.83 TCPU 175478.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 175264.85 TCPU 175478.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 175436.98 TCPU 175651.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 175438.00 TCPU 175652.31 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 175441.38 TCPU 175655.69 CYC 775 ETOT(AU) -4.299173109020E+03 DETOT -1.85E-06 tst 7.81E-15 PX 4.80E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 175491.28 TCPU 175705.66 DIIS TEST: 0.32798E-09 AT SCF CYCLE 775 - DIIS ACTIVE - HISTORY: 689 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 175504.55 TCPU 175718.95 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 175505.30 TCPU 175719.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 175505.31 TCPU 175719.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 175699.79 TCPU 175914.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 175700.81 TCPU 175915.46 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 175704.03 TCPU 175918.66 CYC 776 ETOT(AU) -4.299173108571E+03 DETOT 4.48E-07 tst 7.98E-15 PX 3.40E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 175752.65 TCPU 175967.34 DIIS TEST: 0.32826E-09 AT SCF CYCLE 776 - DIIS ACTIVE - HISTORY: 690 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 175765.97 TCPU 175980.68 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 175766.74 TCPU 175981.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 175766.75 TCPU 175981.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 175937.40 TCPU 176152.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 175938.52 TCPU 176153.46 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 175943.93 TCPU 176158.87 CYC 777 ETOT(AU) -4.299173111666E+03 DETOT -3.09E-06 tst 8.69E-15 PX 1.38E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 175992.11 TCPU 176207.12 DIIS TEST: 0.32824E-09 AT SCF CYCLE 777 - DIIS ACTIVE - HISTORY: 691 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 176005.12 TCPU 176220.14 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 176005.90 TCPU 176220.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 176005.91 TCPU 176220.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 176181.97 TCPU 176397.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 176183.01 TCPU 176398.26 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 176186.41 TCPU 176401.66 CYC 778 ETOT(AU) -4.299173107152E+03 DETOT 4.51E-06 tst 1.03E-14 PX 1.21E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 176236.30 TCPU 176451.61 DIIS TEST: 0.32824E-09 AT SCF CYCLE 778 - DIIS ACTIVE - HISTORY: 692 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 176249.35 TCPU 176464.69 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 176250.15 TCPU 176465.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 176250.16 TCPU 176465.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 176420.07 TCPU 176635.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 176421.12 TCPU 176636.68 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 176424.41 TCPU 176639.97 CYC 779 ETOT(AU) -4.299173107702E+03 DETOT -5.50E-07 tst 8.12E-15 PX 2.44E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 176470.52 TCPU 176686.14 DIIS TEST: 0.32827E-09 AT SCF CYCLE 779 - DIIS ACTIVE - HISTORY: 693 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 176483.64 TCPU 176699.28 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 176484.40 TCPU 176700.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 176484.41 TCPU 176700.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 176650.80 TCPU 176866.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 176651.84 TCPU 176867.70 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 176655.15 TCPU 176871.01 CYC 780 ETOT(AU) -4.299173104596E+03 DETOT 3.11E-06 tst 1.01E-14 PX 4.64E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 176700.25 TCPU 176916.17 DIIS TEST: 0.32819E-09 AT SCF CYCLE 780 - DIIS ACTIVE - HISTORY: 694 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 176713.55 TCPU 176929.49 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 176714.39 TCPU 176930.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 176714.40 TCPU 176930.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 177016.26 TCPU 177232.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 177017.31 TCPU 177233.64 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 177020.63 TCPU 177236.97 CYC 781 ETOT(AU) -4.299173106577E+03 DETOT -1.98E-06 tst 9.44E-15 PX 1.28E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 177071.62 TCPU 177288.02 DIIS TEST: 0.32864E-09 AT SCF CYCLE 781 - DIIS ACTIVE - HISTORY: 695 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 177084.73 TCPU 177301.16 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 177085.55 TCPU 177301.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 177085.56 TCPU 177301.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 177251.43 TCPU 177468.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 177252.49 TCPU 177469.12 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 177255.83 TCPU 177472.47 CYC 782 ETOT(AU) -4.299173100915E+03 DETOT 5.66E-06 tst 9.42E-15 PX 9.45E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 177312.63 TCPU 177529.35 DIIS TEST: 0.32874E-09 AT SCF CYCLE 782 - DIIS ACTIVE - HISTORY: 696 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 177325.81 TCPU 177542.54 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 177326.56 TCPU 177543.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 177326.58 TCPU 177543.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 177492.75 TCPU 177709.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 177493.80 TCPU 177710.76 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 177497.12 TCPU 177714.07 CYC 783 ETOT(AU) -4.299173101592E+03 DETOT -6.77E-07 tst 8.07E-15 PX 6.57E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 177550.24 TCPU 177767.26 DIIS TEST: 0.32879E-09 AT SCF CYCLE 783 - DIIS ACTIVE - HISTORY: 697 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 177563.40 TCPU 177780.45 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 177564.65 TCPU 177781.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 177564.84 TCPU 177781.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 177773.84 TCPU 177991.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 177774.89 TCPU 177992.20 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 177778.20 TCPU 177995.52 CYC 784 ETOT(AU) -4.299173096887E+03 DETOT 4.70E-06 tst 7.79E-15 PX 6.29E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 177831.72 TCPU 178049.11 DIIS TEST: 0.32880E-09 AT SCF CYCLE 784 - DIIS ACTIVE - HISTORY: 698 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 177845.06 TCPU 178062.47 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 177846.04 TCPU 178063.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 177846.06 TCPU 178063.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 178010.41 TCPU 178228.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 178011.46 TCPU 178229.08 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 178014.78 TCPU 178232.40 CYC 785 ETOT(AU) -4.299173093727E+03 DETOT 3.16E-06 tst 8.03E-15 PX 1.23E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 178067.36 TCPU 178285.06 DIIS TEST: 0.32858E-09 AT SCF CYCLE 785 - DIIS ACTIVE - HISTORY: 699 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 178080.35 TCPU 178298.07 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 178081.14 TCPU 178298.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 178081.16 TCPU 178298.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 178243.49 TCPU 178461.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 178244.54 TCPU 178462.47 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 178247.84 TCPU 178465.77 CYC 786 ETOT(AU) -4.299173097204E+03 DETOT -3.48E-06 tst 7.92E-15 PX 6.40E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 178300.94 TCPU 178518.94 DIIS TEST: 0.32849E-09 AT SCF CYCLE 786 - DIIS ACTIVE - HISTORY: 700 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 178313.98 TCPU 178532.00 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 178314.79 TCPU 178532.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 178314.80 TCPU 178532.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 178479.02 TCPU 178697.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 178480.06 TCPU 178698.29 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 178483.36 TCPU 178701.59 CYC 787 ETOT(AU) -4.299173096720E+03 DETOT 4.83E-07 tst 1.01E-14 PX 1.02E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 178545.61 TCPU 178763.92 DIIS TEST: 0.32834E-09 AT SCF CYCLE 787 - DIIS ACTIVE - HISTORY: 701 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 178558.55 TCPU 178776.88 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 178559.35 TCPU 178777.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 178559.36 TCPU 178777.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 178722.58 TCPU 178941.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 178723.63 TCPU 178942.17 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 178726.87 TCPU 178945.42 CYC 788 ETOT(AU) -4.299173093107E+03 DETOT 3.61E-06 tst 6.85E-15 PX 1.87E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 178772.53 TCPU 178991.14 DIIS TEST: 0.32821E-09 AT SCF CYCLE 788 - DIIS ACTIVE - HISTORY: 702 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 178785.63 TCPU 179004.26 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 178786.38 TCPU 179005.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 178786.39 TCPU 179005.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 178949.55 TCPU 179168.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 178950.59 TCPU 179169.43 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 178953.85 TCPU 179172.70 CYC 789 ETOT(AU) -4.299173094799E+03 DETOT -1.69E-06 tst 7.34E-15 PX 5.35E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 179005.06 TCPU 179223.97 DIIS TEST: 0.32838E-09 AT SCF CYCLE 789 - DIIS ACTIVE - HISTORY: 703 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 179018.16 TCPU 179237.08 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 179018.96 TCPU 179237.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 179018.98 TCPU 179237.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 179182.84 TCPU 179401.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 179183.89 TCPU 179403.03 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 179187.17 TCPU 179406.32 CYC 790 ETOT(AU) -4.299173085773E+03 DETOT 9.03E-06 tst 8.49E-15 PX 1.37E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 179238.29 TCPU 179457.51 DIIS TEST: 0.32829E-09 AT SCF CYCLE 790 - DIIS ACTIVE - HISTORY: 704 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 179251.49 TCPU 179470.72 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 179252.25 TCPU 179471.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 179252.27 TCPU 179471.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 179413.78 TCPU 179633.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 179414.82 TCPU 179634.26 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 179418.08 TCPU 179637.53 CYC 791 ETOT(AU) -4.299173089470E+03 DETOT -3.70E-06 tst 7.38E-15 PX 1.80E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 179477.68 TCPU 179697.21 DIIS TEST: 0.32829E-09 AT SCF CYCLE 791 - DIIS ACTIVE - HISTORY: 705 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 179490.87 TCPU 179710.41 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 179491.64 TCPU 179711.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 179491.65 TCPU 179711.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 179653.50 TCPU 179873.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 179654.54 TCPU 179874.29 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 179657.75 TCPU 179877.51 CYC 792 ETOT(AU) -4.299173093527E+03 DETOT -4.06E-06 tst 8.70E-15 PX 3.76E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 179712.34 TCPU 179932.17 DIIS TEST: 0.32853E-09 AT SCF CYCLE 792 - DIIS ACTIVE - HISTORY: 705 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 179725.73 TCPU 179945.58 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 7.07E-11;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 179727.16 TCPU 179947.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 179727.27 TCPU 179947.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 179890.38 TCPU 180110.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 179891.43 TCPU 180111.39 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 179894.73 TCPU 180114.70 CYC 793 ETOT(AU) -4.299173101537E+03 DETOT -8.01E-06 tst 9.07E-15 PX 3.59E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 179948.07 TCPU 180168.11 DIIS TEST: 0.32909E-09 AT SCF CYCLE 793 - DIIS ACTIVE - HISTORY: 706 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 179961.05 TCPU 180181.10 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 179961.81 TCPU 180181.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 179961.82 TCPU 180181.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 180124.96 TCPU 180345.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 180126.00 TCPU 180346.27 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 180129.35 TCPU 180349.62 CYC 794 ETOT(AU) -4.299173090729E+03 DETOT 1.08E-05 tst 9.31E-15 PX 3.42E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 180182.47 TCPU 180402.82 DIIS TEST: 0.32921E-09 AT SCF CYCLE 794 - DIIS ACTIVE - HISTORY: 707 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 180195.62 TCPU 180415.98 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 180196.38 TCPU 180416.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 180196.39 TCPU 180416.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 180359.65 TCPU 180580.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 180360.70 TCPU 180581.27 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 180364.06 TCPU 180584.64 CYC 795 ETOT(AU) -4.299173088361E+03 DETOT 2.37E-06 tst 9.35E-15 PX 4.71E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 180416.50 TCPU 180637.14 DIIS TEST: 0.32945E-09 AT SCF CYCLE 795 - DIIS ACTIVE - HISTORY: 708 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 180429.72 TCPU 180650.39 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 180430.47 TCPU 180651.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 180430.49 TCPU 180651.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 180592.76 TCPU 180813.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 180593.81 TCPU 180814.68 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 180597.05 TCPU 180817.93 CYC 796 ETOT(AU) -4.299173091632E+03 DETOT -3.27E-06 tst 8.51E-15 PX 9.89E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 180643.70 TCPU 180864.64 DIIS TEST: 0.32982E-09 AT SCF CYCLE 796 - DIIS ACTIVE - HISTORY: 709 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 180657.08 TCPU 180878.03 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 180657.84 TCPU 180878.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 180657.85 TCPU 180878.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 180822.83 TCPU 181044.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 180823.88 TCPU 181045.05 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 180827.22 TCPU 181048.40 CYC 797 ETOT(AU) -4.299173085666E+03 DETOT 5.97E-06 tst 8.43E-15 PX 1.12E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 180873.97 TCPU 181095.20 DIIS TEST: 0.32990E-09 AT SCF CYCLE 797 - DIIS ACTIVE - HISTORY: 710 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 180887.12 TCPU 181108.38 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 180887.89 TCPU 181109.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 180887.91 TCPU 181109.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 181052.02 TCPU 181273.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 181053.07 TCPU 181274.54 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 181056.37 TCPU 181277.85 CYC 798 ETOT(AU) -4.299173085453E+03 DETOT 2.13E-07 tst 7.43E-15 PX 9.06E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 181103.55 TCPU 181325.08 DIIS TEST: 0.32996E-09 AT SCF CYCLE 798 - DIIS ACTIVE - HISTORY: 711 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 181116.87 TCPU 181338.42 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.51E-11;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 181117.72 TCPU 181339.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 181117.74 TCPU 181339.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 181280.65 TCPU 181502.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 181281.69 TCPU 181503.45 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 181284.95 TCPU 181506.72 CYC 799 ETOT(AU) -4.299173085524E+03 DETOT -7.11E-08 tst 7.44E-15 PX 1.34E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 181334.02 TCPU 181555.86 DIIS TEST: 0.33067E-09 AT SCF CYCLE 799 - DIIS ACTIVE - HISTORY: 712 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 181347.25 TCPU 181569.10 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 181348.01 TCPU 181569.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 181348.02 TCPU 181569.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 181512.09 TCPU 181734.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 181513.14 TCPU 181735.21 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 181516.49 TCPU 181738.56 CYC 800 ETOT(AU) -4.299173091102E+03 DETOT -5.58E-06 tst 7.85E-15 PX 2.74E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 181564.29 TCPU 181786.43 DIIS TEST: 0.33084E-09 AT SCF CYCLE 800 - DIIS ACTIVE - HISTORY: 713 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 181577.51 TCPU 181799.66 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 181578.26 TCPU 181800.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 181578.28 TCPU 181800.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 181741.33 TCPU 181963.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 181742.37 TCPU 181964.73 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 181745.73 TCPU 181968.10 CYC 801 ETOT(AU) -4.299173087212E+03 DETOT 3.89E-06 tst 7.43E-15 PX 1.04E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 181794.33 TCPU 182016.76 DIIS TEST: 0.33103E-09 AT SCF CYCLE 801 - DIIS ACTIVE - HISTORY: 714 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 181807.43 TCPU 182029.88 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 181808.18 TCPU 182030.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 181808.19 TCPU 182030.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 181971.93 TCPU 182194.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 181972.98 TCPU 182195.64 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 181976.32 TCPU 182198.99 CYC 802 ETOT(AU) -4.299173087676E+03 DETOT -4.64E-07 tst 7.17E-15 PX 2.57E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 182024.07 TCPU 182246.79 DIIS TEST: 0.33109E-09 AT SCF CYCLE 802 - DIIS ACTIVE - HISTORY: 714 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 182037.15 TCPU 182259.90 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 182037.91 TCPU 182260.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 182037.92 TCPU 182260.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 182201.00 TCPU 182423.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 182202.04 TCPU 182425.00 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 182205.40 TCPU 182428.36 CYC 803 ETOT(AU) -4.299173086904E+03 DETOT 7.72E-07 tst 7.64E-15 PX 1.66E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 182255.55 TCPU 182478.57 DIIS TEST: 0.33112E-09 AT SCF CYCLE 803 - DIIS ACTIVE - HISTORY: 715 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 182268.91 TCPU 182491.95 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 182269.80 TCPU 182492.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 182269.81 TCPU 182492.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 182432.57 TCPU 182655.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 182433.61 TCPU 182656.86 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 182436.88 TCPU 182660.14 CYC 804 ETOT(AU) -4.299173088918E+03 DETOT -2.01E-06 tst 8.42E-15 PX 2.84E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 182494.51 TCPU 182717.84 DIIS TEST: 0.33114E-09 AT SCF CYCLE 804 - DIIS ACTIVE - HISTORY: 716 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 182507.69 TCPU 182731.04 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 182508.44 TCPU 182731.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 182508.45 TCPU 182731.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 182671.97 TCPU 182895.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 182673.00 TCPU 182896.56 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 182676.23 TCPU 182899.79 CYC 805 ETOT(AU) -4.299173091699E+03 DETOT -2.78E-06 tst 8.13E-15 PX 6.98E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 182730.96 TCPU 182954.60 DIIS TEST: 0.33105E-09 AT SCF CYCLE 805 - DIIS ACTIVE - HISTORY: 717 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 182744.16 TCPU 182967.81 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 182745.03 TCPU 182968.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 182745.04 TCPU 182968.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 182908.21 TCPU 183132.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 182909.27 TCPU 183133.14 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 182912.55 TCPU 183136.42 CYC 806 ETOT(AU) -4.299173091364E+03 DETOT 3.35E-07 tst 8.21E-15 PX 9.84E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 182965.30 TCPU 183189.24 DIIS TEST: 0.33106E-09 AT SCF CYCLE 806 - DIIS ACTIVE - HISTORY: 718 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 182978.54 TCPU 183202.50 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.99E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 182979.28 TCPU 183203.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 182979.29 TCPU 183203.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 183142.51 TCPU 183366.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 183143.56 TCPU 183367.73 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 183146.87 TCPU 183371.04 CYC 807 ETOT(AU) -4.299173090304E+03 DETOT 1.06E-06 tst 9.27E-15 PX 1.38E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 183204.26 TCPU 183428.51 DIIS TEST: 0.33129E-09 AT SCF CYCLE 807 - DIIS ACTIVE - HISTORY: 719 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 183217.57 TCPU 183441.84 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 183218.32 TCPU 183442.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 183218.34 TCPU 183442.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 183380.84 TCPU 183605.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 183381.90 TCPU 183606.38 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 183385.22 TCPU 183609.70 CYC 808 ETOT(AU) -4.299173084613E+03 DETOT 5.69E-06 tst 9.98E-15 PX 1.81E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 183449.85 TCPU 183674.42 DIIS TEST: 0.33161E-09 AT SCF CYCLE 808 - DIIS ACTIVE - HISTORY: 720 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 183463.28 TCPU 183687.86 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 183464.06 TCPU 183688.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 183464.07 TCPU 183688.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 183625.72 TCPU 183850.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 183626.77 TCPU 183851.57 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 183630.05 TCPU 183854.86 CYC 809 ETOT(AU) -4.299173082466E+03 DETOT 2.15E-06 tst 9.92E-15 PX 1.30E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 183688.84 TCPU 183913.72 DIIS TEST: 0.33188E-09 AT SCF CYCLE 809 - DIIS ACTIVE - HISTORY: 720 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 183702.13 TCPU 183927.03 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 8.53E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 183702.90 TCPU 183927.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 183702.92 TCPU 183927.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 183865.98 TCPU 184091.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 183867.04 TCPU 184092.15 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 183870.36 TCPU 184095.47 CYC 810 ETOT(AU) -4.299173087701E+03 DETOT -5.24E-06 tst 9.24E-15 PX 1.58E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 183928.31 TCPU 184153.50 DIIS TEST: 0.33205E-09 AT SCF CYCLE 810 - DIIS ACTIVE - HISTORY: 721 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 183941.49 TCPU 184166.70 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 183942.24 TCPU 184167.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 183942.26 TCPU 184167.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 184105.31 TCPU 184330.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 184106.35 TCPU 184331.77 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 184109.69 TCPU 184335.12 CYC 811 ETOT(AU) -4.299173090004E+03 DETOT -2.30E-06 tst 9.15E-15 PX 2.56E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 184162.82 TCPU 184388.32 DIIS TEST: 0.33206E-09 AT SCF CYCLE 811 - DIIS ACTIVE - HISTORY: 722 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 184175.94 TCPU 184401.45 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 184176.88 TCPU 184402.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 184176.89 TCPU 184402.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 184338.70 TCPU 184564.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 184339.74 TCPU 184565.47 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 184343.00 TCPU 184568.73 CYC 812 ETOT(AU) -4.299173089055E+03 DETOT 9.49E-07 tst 8.94E-15 PX 5.02E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 184390.33 TCPU 184616.12 DIIS TEST: 0.33209E-09 AT SCF CYCLE 812 - DIIS ACTIVE - HISTORY: 723 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 184403.47 TCPU 184629.27 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 184404.22 TCPU 184630.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 184404.23 TCPU 184630.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 184642.10 TCPU 184868.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 184643.55 TCPU 184869.67 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 184651.14 TCPU 184877.27 CYC 813 ETOT(AU) -4.299173084741E+03 DETOT 4.31E-06 tst 8.82E-15 PX 1.04E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 184707.21 TCPU 184933.41 DIIS TEST: 0.33236E-09 AT SCF CYCLE 813 - DIIS ACTIVE - HISTORY: 724 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 184720.35 TCPU 184946.57 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 184721.14 TCPU 184947.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 184721.16 TCPU 184947.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 184883.81 TCPU 185110.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 184884.86 TCPU 185111.29 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 184888.15 TCPU 185114.59 CYC 814 ETOT(AU) -4.299173086012E+03 DETOT -1.27E-06 tst 8.66E-15 PX 7.37E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 184942.99 TCPU 185169.50 DIIS TEST: 0.33238E-09 AT SCF CYCLE 814 - DIIS ACTIVE - HISTORY: 725 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 184956.55 TCPU 185183.07 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 8.53E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 184957.83 TCPU 185184.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 184958.01 TCPU 185184.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 185131.90 TCPU 185358.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 185132.95 TCPU 185359.70 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 185136.29 TCPU 185363.04 CYC 815 ETOT(AU) -4.299173088640E+03 DETOT -2.63E-06 tst 9.17E-15 PX 1.94E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 185191.71 TCPU 185418.54 DIIS TEST: 0.33145E-09 AT SCF CYCLE 815 - DIIS ACTIVE - HISTORY: 726 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 185204.90 TCPU 185431.75 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 185205.73 TCPU 185432.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 185205.74 TCPU 185432.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 185377.43 TCPU 185604.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 185378.47 TCPU 185605.55 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 185381.77 TCPU 185608.85 CYC 816 ETOT(AU) -4.299173077605E+03 DETOT 1.10E-05 tst 9.72E-15 PX 2.42E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 185442.89 TCPU 185670.04 DIIS TEST: 0.33233E-09 AT SCF CYCLE 816 - DIIS ACTIVE - HISTORY: 726 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 185456.35 TCPU 185683.52 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 185457.09 TCPU 185684.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 185457.10 TCPU 185684.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 185617.95 TCPU 185845.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 185618.98 TCPU 185846.37 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 185622.27 TCPU 185849.66 CYC 817 ETOT(AU) -4.299173065442E+03 DETOT 1.22E-05 tst 1.02E-14 PX 4.37E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 185682.43 TCPU 185909.90 DIIS TEST: 0.33284E-09 AT SCF CYCLE 817 - DIIS ACTIVE - HISTORY: 727 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 185695.65 TCPU 185923.13 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.42E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 185696.40 TCPU 185923.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 185696.42 TCPU 185923.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 185857.81 TCPU 186085.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 185858.86 TCPU 186086.56 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 185862.20 TCPU 186089.90 CYC 818 ETOT(AU) -4.299173063080E+03 DETOT 2.36E-06 tst 7.77E-15 PX 1.71E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 185919.45 TCPU 186147.22 DIIS TEST: 0.33297E-09 AT SCF CYCLE 818 - DIIS ACTIVE - HISTORY: 728 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 185932.81 TCPU 186160.60 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 185933.55 TCPU 186161.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 185933.57 TCPU 186161.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 186093.58 TCPU 186321.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 186094.64 TCPU 186322.64 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 186098.03 TCPU 186326.03 CYC 819 ETOT(AU) -4.299173073462E+03 DETOT -1.04E-05 tst 6.16E-15 PX 3.80E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 186171.55 TCPU 186399.65 DIIS TEST: 0.33334E-09 AT SCF CYCLE 819 - DIIS ACTIVE - HISTORY: 729 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 186184.84 TCPU 186412.96 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 186185.62 TCPU 186413.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 186185.64 TCPU 186413.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 186345.88 TCPU 186574.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 186346.92 TCPU 186575.25 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 186350.25 TCPU 186578.58 CYC 820 ETOT(AU) -4.299173067261E+03 DETOT 6.20E-06 tst 6.70E-15 PX 8.57E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 186403.40 TCPU 186631.81 DIIS TEST: 0.33349E-09 AT SCF CYCLE 820 - DIIS ACTIVE - HISTORY: 730 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 186416.67 TCPU 186645.09 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 186417.63 TCPU 186646.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 186417.64 TCPU 186646.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 186578.42 TCPU 186807.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 186579.47 TCPU 186808.10 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 186582.83 TCPU 186811.46 CYC 821 ETOT(AU) -4.299173065902E+03 DETOT 1.36E-06 tst 7.04E-15 PX 1.28E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 186633.26 TCPU 186861.96 DIIS TEST: 0.33344E-09 AT SCF CYCLE 821 - DIIS ACTIVE - HISTORY: 730 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 186646.65 TCPU 186875.36 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 186647.39 TCPU 186876.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 186647.41 TCPU 186876.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 186809.76 TCPU 187038.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 186810.83 TCPU 187039.76 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 186814.12 TCPU 187043.06 CYC 822 ETOT(AU) -4.299173068108E+03 DETOT -2.21E-06 tst 6.45E-15 PX 1.30E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 186865.40 TCPU 187094.41 DIIS TEST: 0.33491E-09 AT SCF CYCLE 822 - DIIS ACTIVE - HISTORY: 731 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 186878.63 TCPU 187107.65 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.42E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 186879.38 TCPU 187108.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 186879.39 TCPU 187108.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 187089.00 TCPU 187318.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 187090.05 TCPU 187319.35 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 187095.98 TCPU 187325.28 CYC 823 ETOT(AU) -4.299173064972E+03 DETOT 3.14E-06 tst 8.00E-15 PX 6.94E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 187146.83 TCPU 187376.19 DIIS TEST: 0.33486E-09 AT SCF CYCLE 823 - DIIS ACTIVE - HISTORY: 732 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 187160.03 TCPU 187389.41 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 187160.76 TCPU 187390.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 187160.77 TCPU 187390.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 187330.75 TCPU 187560.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 187331.99 TCPU 187561.60 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 187335.34 TCPU 187564.96 CYC 824 ETOT(AU) -4.299173071844E+03 DETOT -6.87E-06 tst 7.89E-15 PX 1.08E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 187383.61 TCPU 187613.29 DIIS TEST: 0.33494E-09 AT SCF CYCLE 824 - DIIS ACTIVE - HISTORY: 733 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 187397.18 TCPU 187626.87 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.71E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 187397.94 TCPU 187627.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 187397.95 TCPU 187627.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 187558.91 TCPU 187788.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 187559.96 TCPU 187789.86 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 187563.47 TCPU 187793.38 CYC 825 ETOT(AU) -4.299173067936E+03 DETOT 3.91E-06 tst 9.84E-15 PX 2.89E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 187620.07 TCPU 187850.05 DIIS TEST: 0.33507E-09 AT SCF CYCLE 825 - DIIS ACTIVE - HISTORY: 734 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 187633.35 TCPU 187863.35 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 187634.20 TCPU 187864.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 187634.21 TCPU 187864.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 187795.13 TCPU 188025.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 187796.19 TCPU 188026.39 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 187799.53 TCPU 188029.74 CYC 826 ETOT(AU) -4.299173061488E+03 DETOT 6.45E-06 tst 6.53E-15 PX 1.33E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 187869.50 TCPU 188099.81 DIIS TEST: 0.33478E-09 AT SCF CYCLE 826 - DIIS ACTIVE - HISTORY: 735 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 187882.80 TCPU 188113.12 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.71E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 187883.56 TCPU 188113.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 187883.57 TCPU 188113.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 188045.50 TCPU 188276.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 188046.55 TCPU 188277.08 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 188049.88 TCPU 188280.42 CYC 827 ETOT(AU) -4.299173072151E+03 DETOT -1.07E-05 tst 9.06E-15 PX 2.30E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 188104.54 TCPU 188335.15 DIIS TEST: 0.33460E-09 AT SCF CYCLE 827 - DIIS ACTIVE - HISTORY: 736 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 188117.78 TCPU 188348.41 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 188118.54 TCPU 188349.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 188118.55 TCPU 188349.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 188281.22 TCPU 188512.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 188282.27 TCPU 188513.11 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 188285.57 TCPU 188516.42 CYC 828 ETOT(AU) -4.299173067280E+03 DETOT 4.87E-06 tst 9.63E-15 PX 1.64E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 188335.54 TCPU 188566.45 DIIS TEST: 0.33461E-09 AT SCF CYCLE 828 - DIIS ACTIVE - HISTORY: 736 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 188349.12 TCPU 188580.05 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 188349.88 TCPU 188580.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 188349.89 TCPU 188580.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 188512.74 TCPU 188743.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 188513.79 TCPU 188744.93 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 188517.10 TCPU 188748.25 CYC 829 ETOT(AU) -4.299173069053E+03 DETOT -1.77E-06 tst 1.46E-14 PX 1.41E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 188565.40 TCPU 188796.61 DIIS TEST: 0.33446E-09 AT SCF CYCLE 829 - DIIS ACTIVE - HISTORY: 737 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 188578.72 TCPU 188809.94 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 188579.54 TCPU 188810.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 188579.55 TCPU 188810.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 188743.58 TCPU 188975.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 188744.62 TCPU 188976.06 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 188747.93 TCPU 188979.38 CYC 830 ETOT(AU) -4.299173055946E+03 DETOT 1.31E-05 tst 1.53E-14 PX 3.88E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 188797.68 TCPU 189029.19 DIIS TEST: 0.33468E-09 AT SCF CYCLE 830 - DIIS ACTIVE - HISTORY: 738 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 188811.02 TCPU 189042.55 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 188811.77 TCPU 189043.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 188811.78 TCPU 189043.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 188974.17 TCPU 189205.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 188975.22 TCPU 189206.96 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 188978.55 TCPU 189210.29 CYC 831 ETOT(AU) -4.299173056832E+03 DETOT -8.86E-07 tst 1.19E-14 PX 1.99E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 189027.86 TCPU 189259.67 DIIS TEST: 0.33486E-09 AT SCF CYCLE 831 - DIIS ACTIVE - HISTORY: 739 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 189041.07 TCPU 189272.90 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 189041.84 TCPU 189273.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 189041.85 TCPU 189273.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 189205.35 TCPU 189437.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 189206.66 TCPU 189438.70 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 189210.01 TCPU 189442.05 CYC 832 ETOT(AU) -4.299173056599E+03 DETOT 2.34E-07 tst 1.04E-14 PX 6.29E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 189260.22 TCPU 189492.33 DIIS TEST: 0.33487E-09 AT SCF CYCLE 832 - DIIS ACTIVE - HISTORY: 740 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 189273.40 TCPU 189505.52 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 189274.16 TCPU 189506.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 189274.17 TCPU 189506.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 189437.39 TCPU 189669.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 189438.43 TCPU 189670.77 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 189441.71 TCPU 189674.06 CYC 833 ETOT(AU) -4.299173064149E+03 DETOT -7.55E-06 tst 1.01E-14 PX 4.74E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 189491.62 TCPU 189724.03 DIIS TEST: 0.33495E-09 AT SCF CYCLE 833 - DIIS ACTIVE - HISTORY: 741 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 189504.93 TCPU 189737.35 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 189505.69 TCPU 189738.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 189505.70 TCPU 189738.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 189673.45 TCPU 189906.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 189674.49 TCPU 189907.14 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 189678.08 TCPU 189910.74 CYC 834 ETOT(AU) -4.299173062150E+03 DETOT 2.00E-06 tst 1.02E-14 PX 1.54E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 189727.75 TCPU 189960.47 DIIS TEST: 0.33503E-09 AT SCF CYCLE 834 - DIIS ACTIVE - HISTORY: 742 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 189741.01 TCPU 189973.75 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 189741.81 TCPU 189974.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 189741.82 TCPU 189974.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 189906.01 TCPU 190138.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 189907.06 TCPU 190140.01 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 189910.38 TCPU 190143.34 CYC 835 ETOT(AU) -4.299173051821E+03 DETOT 1.03E-05 tst 9.79E-15 PX 2.59E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 189961.17 TCPU 190194.19 DIIS TEST: 0.33523E-09 AT SCF CYCLE 835 - DIIS ACTIVE - HISTORY: 743 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 189974.38 TCPU 190207.42 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.56E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 189975.64 TCPU 190208.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 189975.68 TCPU 190208.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 190140.56 TCPU 190373.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 190141.62 TCPU 190374.87 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 190144.93 TCPU 190378.19 CYC 836 ETOT(AU) -4.299173055812E+03 DETOT -3.99E-06 tst 1.17E-14 PX 3.11E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 190194.19 TCPU 190427.51 DIIS TEST: 0.33511E-09 AT SCF CYCLE 836 - DIIS ACTIVE - HISTORY: 744 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 190207.57 TCPU 190440.91 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 190208.34 TCPU 190441.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 190208.36 TCPU 190441.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 190371.15 TCPU 190604.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 190372.19 TCPU 190605.75 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 190375.60 TCPU 190609.15 CYC 837 ETOT(AU) -4.299173055526E+03 DETOT 2.87E-07 tst 1.19E-14 PX 8.50E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 190423.86 TCPU 190657.48 DIIS TEST: 0.33502E-09 AT SCF CYCLE 837 - DIIS ACTIVE - HISTORY: 745 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 190437.21 TCPU 190670.84 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 190437.95 TCPU 190671.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 190437.97 TCPU 190671.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 190599.86 TCPU 190833.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 190600.92 TCPU 190834.77 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 190604.27 TCPU 190838.12 CYC 838 ETOT(AU) -4.299173053689E+03 DETOT 1.84E-06 tst 1.34E-14 PX 7.04E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 190654.86 TCPU 190888.78 DIIS TEST: 0.33495E-09 AT SCF CYCLE 838 - DIIS ACTIVE - HISTORY: 746 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 190668.15 TCPU 190902.09 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 190668.92 TCPU 190902.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 190668.93 TCPU 190902.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 190831.45 TCPU 191065.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 190832.49 TCPU 191066.64 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 190835.79 TCPU 191069.95 CYC 839 ETOT(AU) -4.299173057166E+03 DETOT -3.48E-06 tst 1.22E-14 PX 3.61E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 190886.08 TCPU 191120.30 DIIS TEST: 0.33498E-09 AT SCF CYCLE 839 - DIIS ACTIVE - HISTORY: 747 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 190899.54 TCPU 191133.78 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 190900.40 TCPU 191134.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 190900.41 TCPU 191134.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 191061.62 TCPU 191296.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 191062.66 TCPU 191297.11 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 191066.01 TCPU 191300.46 CYC 840 ETOT(AU) -4.299173055117E+03 DETOT 2.05E-06 tst 9.10E-15 PX 9.53E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 191116.83 TCPU 191351.35 DIIS TEST: 0.33445E-09 AT SCF CYCLE 840 - DIIS ACTIVE - HISTORY: 748 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 191130.10 TCPU 191364.64 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.14E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 191130.85 TCPU 191365.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 191130.87 TCPU 191365.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 191295.77 TCPU 191530.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 191296.82 TCPU 191531.57 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 191300.14 TCPU 191534.90 CYC 841 ETOT(AU) -4.299173051981E+03 DETOT 3.14E-06 tst 1.06E-14 PX 5.52E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 191351.72 TCPU 191586.55 DIIS TEST: 0.33452E-09 AT SCF CYCLE 841 - DIIS ACTIVE - HISTORY: 749 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 191365.03 TCPU 191599.87 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 191365.77 TCPU 191600.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 191365.78 TCPU 191600.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 191528.95 TCPU 191764.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 191529.99 TCPU 191765.05 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 191533.25 TCPU 191768.31 CYC 842 ETOT(AU) -4.299173051975E+03 DETOT 6.23E-09 tst 1.07E-14 PX 4.00E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 191583.11 TCPU 191818.24 DIIS TEST: 0.33453E-09 AT SCF CYCLE 842 - DIIS ACTIVE - HISTORY: 750 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 191596.39 TCPU 191831.53 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 191597.15 TCPU 191832.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 191597.16 TCPU 191832.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 191759.75 TCPU 191995.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 191760.79 TCPU 191996.14 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 191764.08 TCPU 191999.44 CYC 843 ETOT(AU) -4.299173048976E+03 DETOT 3.00E-06 tst 1.03E-14 PX 1.74E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 191811.53 TCPU 192046.95 DIIS TEST: 0.33457E-09 AT SCF CYCLE 843 - DIIS ACTIVE - HISTORY: 751 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 191824.71 TCPU 192060.14 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 191825.48 TCPU 192060.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 191825.49 TCPU 192060.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 191996.42 TCPU 192232.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 191997.45 TCPU 192233.11 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 192000.73 TCPU 192236.39 CYC 844 ETOT(AU) -4.299173049305E+03 DETOT -3.29E-07 tst 1.03E-14 PX 9.50E-10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 192047.71 TCPU 192283.44 DIIS TEST: 0.33458E-09 AT SCF CYCLE 844 - DIIS ACTIVE - HISTORY: 752 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 192061.09 TCPU 192296.83 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 192061.86 TCPU 192297.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 192061.87 TCPU 192297.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 192225.11 TCPU 192461.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 192226.16 TCPU 192462.11 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 192229.40 TCPU 192465.36 CYC 845 ETOT(AU) -4.299173053215E+03 DETOT -3.91E-06 tst 1.04E-14 PX 1.04E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 192279.24 TCPU 192515.27 DIIS TEST: 0.33482E-09 AT SCF CYCLE 845 - DIIS ACTIVE - HISTORY: 753 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 192292.62 TCPU 192528.67 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 192293.38 TCPU 192529.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 192293.39 TCPU 192529.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 192456.40 TCPU 192692.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 192457.43 TCPU 192693.68 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 192460.71 TCPU 192696.97 CYC 846 ETOT(AU) -4.299173058065E+03 DETOT -4.85E-06 tst 8.01E-15 PX 2.64E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 192509.92 TCPU 192746.24 DIIS TEST: 0.33476E-09 AT SCF CYCLE 846 - DIIS ACTIVE - HISTORY: 754 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 192523.18 TCPU 192759.52 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 192523.92 TCPU 192760.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 192523.93 TCPU 192760.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 192685.37 TCPU 192921.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 192686.40 TCPU 192922.96 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 192689.57 TCPU 192926.13 CYC 847 ETOT(AU) -4.299173056102E+03 DETOT 1.96E-06 tst 8.50E-15 PX 2.44E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 192739.75 TCPU 192976.38 DIIS TEST: 0.33477E-09 AT SCF CYCLE 847 - DIIS ACTIVE - HISTORY: 755 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 192752.94 TCPU 192989.58 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 192754.12 TCPU 192990.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 192754.28 TCPU 192990.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 192916.28 TCPU 193153.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 192917.33 TCPU 193154.19 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 192920.68 TCPU 193157.54 CYC 848 ETOT(AU) -4.299173046889E+03 DETOT 9.21E-06 tst 9.81E-15 PX 1.17E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 192969.20 TCPU 193206.12 DIIS TEST: 0.33476E-09 AT SCF CYCLE 848 - DIIS ACTIVE - HISTORY: 756 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 192982.74 TCPU 193219.68 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 4.83E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 192983.48 TCPU 193220.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 192983.49 TCPU 193220.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 193145.35 TCPU 193382.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 193146.39 TCPU 193383.54 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 193149.73 TCPU 193386.88 CYC 849 ETOT(AU) -4.299173048004E+03 DETOT -1.11E-06 tst 1.19E-14 PX 2.85E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 193198.76 TCPU 193435.98 DIIS TEST: 0.33467E-09 AT SCF CYCLE 849 - DIIS ACTIVE - HISTORY: 757 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 193212.14 TCPU 193449.38 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 193212.92 TCPU 193450.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 193212.93 TCPU 193450.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 193373.65 TCPU 193611.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 193374.71 TCPU 193612.16 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 193378.09 TCPU 193615.54 CYC 850 ETOT(AU) -4.299173051322E+03 DETOT -3.32E-06 tst 1.03E-14 PX 1.33E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 193429.00 TCPU 193666.52 DIIS TEST: 0.33473E-09 AT SCF CYCLE 850 - DIIS ACTIVE - HISTORY: 758 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 193442.31 TCPU 193679.84 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 193443.06 TCPU 193680.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 193443.08 TCPU 193680.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 193603.30 TCPU 193841.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 193604.35 TCPU 193842.09 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 193607.74 TCPU 193845.49 CYC 851 ETOT(AU) -4.299173046016E+03 DETOT 5.31E-06 tst 8.43E-15 PX 4.02E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 193657.93 TCPU 193895.75 DIIS TEST: 0.33478E-09 AT SCF CYCLE 851 - DIIS ACTIVE - HISTORY: 759 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 193671.17 TCPU 193909.00 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 193671.93 TCPU 193909.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 193671.94 TCPU 193909.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 193835.09 TCPU 194073.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 193836.14 TCPU 194074.19 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 193839.44 TCPU 194077.49 CYC 852 ETOT(AU) -4.299173050896E+03 DETOT -4.88E-06 tst 1.08E-14 PX 1.10E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 193888.20 TCPU 194126.32 DIIS TEST: 0.33484E-09 AT SCF CYCLE 852 - DIIS ACTIVE - HISTORY: 760 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 193901.93 TCPU 194140.06 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 193902.95 TCPU 194141.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 193902.96 TCPU 194141.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 194062.62 TCPU 194300.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 194063.67 TCPU 194302.01 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 194066.95 TCPU 194305.29 CYC 853 ETOT(AU) -4.299173050682E+03 DETOT 2.13E-07 tst 8.80E-15 PX 2.24E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 194117.19 TCPU 194355.59 DIIS TEST: 0.33516E-09 AT SCF CYCLE 853 - DIIS ACTIVE - HISTORY: 761 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 194130.50 TCPU 194368.93 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 194131.25 TCPU 194369.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 194131.27 TCPU 194369.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 194293.69 TCPU 194532.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 194294.74 TCPU 194533.37 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 194298.01 TCPU 194536.65 CYC 854 ETOT(AU) -4.299173049047E+03 DETOT 1.64E-06 tst 8.56E-15 PX 1.75E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 194348.03 TCPU 194586.74 DIIS TEST: 0.33518E-09 AT SCF CYCLE 854 - DIIS ACTIVE - HISTORY: 762 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 194361.28 TCPU 194600.00 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 194362.05 TCPU 194600.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 194362.06 TCPU 194600.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 194525.09 TCPU 194764.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 194526.13 TCPU 194765.07 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 194529.45 TCPU 194768.39 CYC 855 ETOT(AU) -4.299173058098E+03 DETOT -9.05E-06 tst 9.20E-15 PX 5.19E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 194580.75 TCPU 194819.76 DIIS TEST: 0.33527E-09 AT SCF CYCLE 855 - DIIS ACTIVE - HISTORY: 763 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 194594.05 TCPU 194833.08 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 194595.01 TCPU 194834.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 194595.03 TCPU 194834.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 194758.04 TCPU 194997.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 194759.10 TCPU 194998.34 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 194762.36 TCPU 195001.60 CYC 856 ETOT(AU) -4.299173055919E+03 DETOT 2.18E-06 tst 9.70E-15 PX 1.19E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 194813.23 TCPU 195052.54 DIIS TEST: 0.33530E-09 AT SCF CYCLE 856 - DIIS ACTIVE - HISTORY: 764 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 194826.58 TCPU 195065.90 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 194827.33 TCPU 195066.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 194827.35 TCPU 195066.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 194990.05 TCPU 195229.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 194991.10 TCPU 195230.63 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 194994.35 TCPU 195233.89 CYC 857 ETOT(AU) -4.299173047805E+03 DETOT 8.11E-06 tst 9.93E-15 PX 3.77E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 195044.50 TCPU 195284.11 DIIS TEST: 0.33551E-09 AT SCF CYCLE 857 - DIIS ACTIVE - HISTORY: 764 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 195057.70 TCPU 195297.32 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 195058.48 TCPU 195298.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 195058.49 TCPU 195298.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 195221.14 TCPU 195460.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 195222.18 TCPU 195462.02 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 195225.47 TCPU 195465.32 CYC 858 ETOT(AU) -4.299173055153E+03 DETOT -7.35E-06 tst 8.59E-15 PX 7.85E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 195275.60 TCPU 195515.51 DIIS TEST: 0.33551E-09 AT SCF CYCLE 858 - DIIS ACTIVE - HISTORY: 765 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 195288.88 TCPU 195528.80 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 195289.62 TCPU 195529.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 195289.63 TCPU 195529.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 195450.86 TCPU 195690.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 195451.90 TCPU 195692.04 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 195455.14 TCPU 195695.28 CYC 859 ETOT(AU) -4.299173047889E+03 DETOT 7.26E-06 tst 8.82E-15 PX 2.59E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 195503.48 TCPU 195743.69 DIIS TEST: 0.33550E-09 AT SCF CYCLE 859 - DIIS ACTIVE - HISTORY: 766 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 195516.81 TCPU 195757.03 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 195517.55 TCPU 195757.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 195517.56 TCPU 195757.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 195678.40 TCPU 195918.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 195679.46 TCPU 195919.89 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 195682.72 TCPU 195923.15 CYC 860 ETOT(AU) -4.299173047458E+03 DETOT 4.31E-07 tst 9.57E-15 PX 2.99E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 195732.70 TCPU 195973.20 DIIS TEST: 0.33549E-09 AT SCF CYCLE 860 - DIIS ACTIVE - HISTORY: 767 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 195745.86 TCPU 195986.38 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 195746.63 TCPU 195987.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 195746.64 TCPU 195987.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 195908.55 TCPU 196149.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 195909.60 TCPU 196150.33 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 195912.83 TCPU 196153.56 CYC 861 ETOT(AU) -4.299173054330E+03 DETOT -6.87E-06 tst 9.64E-15 PX 2.69E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 195963.86 TCPU 196204.66 DIIS TEST: 0.33551E-09 AT SCF CYCLE 861 - DIIS ACTIVE - HISTORY: 768 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 195977.18 TCPU 196218.00 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 195977.98 TCPU 196218.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 195977.99 TCPU 196218.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 196140.21 TCPU 196381.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 196141.26 TCPU 196382.29 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 196144.53 TCPU 196385.57 CYC 862 ETOT(AU) -4.299173048731E+03 DETOT 5.60E-06 tst 8.61E-15 PX 2.46E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 196200.54 TCPU 196441.65 DIIS TEST: 0.33556E-09 AT SCF CYCLE 862 - DIIS ACTIVE - HISTORY: 769 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 196213.85 TCPU 196454.97 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 8.07E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 196214.58 TCPU 196455.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 196214.60 TCPU 196455.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 196376.42 TCPU 196617.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 196377.48 TCPU 196618.82 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 196380.79 TCPU 196622.13 CYC 863 ETOT(AU) -4.299173051950E+03 DETOT -3.22E-06 tst 9.43E-15 PX 4.48E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 196436.10 TCPU 196677.51 DIIS TEST: 0.33563E-09 AT SCF CYCLE 863 - DIIS ACTIVE - HISTORY: 770 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 196449.50 TCPU 196690.93 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 196450.27 TCPU 196691.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 196450.29 TCPU 196691.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 196613.30 TCPU 196854.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 196614.35 TCPU 196856.00 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 196617.65 TCPU 196859.30 CYC 864 ETOT(AU) -4.299173048312E+03 DETOT 3.64E-06 tst 9.07E-15 PX 5.50E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 196670.32 TCPU 196912.03 DIIS TEST: 0.33584E-09 AT SCF CYCLE 864 - DIIS ACTIVE - HISTORY: 771 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 196683.84 TCPU 196925.58 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 196684.64 TCPU 196926.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 196684.65 TCPU 196926.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 196846.64 TCPU 197088.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 196847.69 TCPU 197089.63 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 196851.02 TCPU 197092.97 CYC 865 ETOT(AU) -4.299173049151E+03 DETOT -8.39E-07 tst 8.88E-15 PX 6.29E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 196905.21 TCPU 197147.23 DIIS TEST: 0.33644E-09 AT SCF CYCLE 865 - DIIS ACTIVE - HISTORY: 772 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 196918.67 TCPU 197160.71 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 8.53E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 196919.44 TCPU 197161.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 196919.45 TCPU 197161.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 197082.43 TCPU 197324.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 197083.48 TCPU 197325.73 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 197086.80 TCPU 197329.06 CYC 866 ETOT(AU) -4.299173051761E+03 DETOT -2.61E-06 tst 7.84E-15 PX 7.34E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 197138.07 TCPU 197380.39 DIIS TEST: 0.33678E-09 AT SCF CYCLE 866 - DIIS ACTIVE - HISTORY: 773 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 197151.33 TCPU 197393.67 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 197152.08 TCPU 197394.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 197152.10 TCPU 197394.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 197312.81 TCPU 197555.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 197313.86 TCPU 197556.41 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 197317.14 TCPU 197559.69 CYC 867 ETOT(AU) -4.299173050003E+03 DETOT 1.76E-06 tst 7.73E-15 PX 1.54E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 197369.34 TCPU 197611.97 DIIS TEST: 0.33674E-09 AT SCF CYCLE 867 - DIIS ACTIVE - HISTORY: 774 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 197382.67 TCPU 197625.31 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 197383.48 TCPU 197626.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 197383.49 TCPU 197626.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 197543.85 TCPU 197786.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 197544.91 TCPU 197787.76 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 197548.27 TCPU 197791.12 CYC 868 ETOT(AU) -4.299173045095E+03 DETOT 4.91E-06 tst 7.79E-15 PX 7.22E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 197599.78 TCPU 197842.70 DIIS TEST: 0.33674E-09 AT SCF CYCLE 868 - DIIS ACTIVE - HISTORY: 775 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 197613.53 TCPU 197856.47 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 197614.27 TCPU 197857.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 197614.28 TCPU 197857.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 197775.33 TCPU 198018.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 197776.39 TCPU 198019.54 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 197779.67 TCPU 198022.83 CYC 869 ETOT(AU) -4.299173058648E+03 DETOT -1.36E-05 tst 8.32E-15 PX 3.59E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 197831.84 TCPU 198075.06 DIIS TEST: 0.33691E-09 AT SCF CYCLE 869 - DIIS ACTIVE - HISTORY: 776 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 197845.20 TCPU 198088.43 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 4.14E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 197846.08 TCPU 198089.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 197846.10 TCPU 198089.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 198012.90 TCPU 198256.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 198013.95 TCPU 198257.41 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 198017.25 TCPU 198260.71 CYC 870 ETOT(AU) -4.299173056867E+03 DETOT 1.78E-06 tst 8.30E-15 PX 1.68E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 198069.63 TCPU 198313.16 DIIS TEST: 0.33694E-09 AT SCF CYCLE 870 - DIIS ACTIVE - HISTORY: 777 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 198083.02 TCPU 198326.57 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 198083.85 TCPU 198327.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 198083.86 TCPU 198327.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 198244.52 TCPU 198488.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 198245.57 TCPU 198489.33 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 198248.87 TCPU 198492.63 CYC 871 ETOT(AU) -4.299173056993E+03 DETOT -1.26E-07 tst 9.46E-15 PX 5.30E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 198302.70 TCPU 198546.53 DIIS TEST: 0.33683E-09 AT SCF CYCLE 871 - DIIS ACTIVE - HISTORY: 778 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 198316.13 TCPU 198559.97 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 198316.91 TCPU 198560.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 198316.92 TCPU 198560.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 198477.70 TCPU 198721.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 198478.72 TCPU 198722.78 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 198481.99 TCPU 198726.06 CYC 872 ETOT(AU) -4.299173051689E+03 DETOT 5.30E-06 tst 1.01E-14 PX 2.21E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 198533.79 TCPU 198777.92 DIIS TEST: 0.33690E-09 AT SCF CYCLE 872 - DIIS ACTIVE - HISTORY: 779 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 198547.20 TCPU 198791.35 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 198547.96 TCPU 198792.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 198547.98 TCPU 198792.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 198709.04 TCPU 198953.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 198710.06 TCPU 198954.41 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 198713.33 TCPU 198957.69 CYC 873 ETOT(AU) -4.299173055082E+03 DETOT -3.39E-06 tst 1.21E-14 PX 4.18E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 198766.93 TCPU 199011.36 DIIS TEST: 0.33721E-09 AT SCF CYCLE 873 - DIIS ACTIVE - HISTORY: 780 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 198780.37 TCPU 199024.81 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 198781.11 TCPU 199025.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 198781.13 TCPU 199025.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 198942.08 TCPU 199186.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 198943.10 TCPU 199187.76 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 198946.33 TCPU 199190.98 CYC 874 ETOT(AU) -4.299173047724E+03 DETOT 7.36E-06 tst 7.31E-15 PX 2.24E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 198998.40 TCPU 199243.12 DIIS TEST: 0.33725E-09 AT SCF CYCLE 874 - DIIS ACTIVE - HISTORY: 781 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 199011.92 TCPU 199256.66 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.63E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 199012.78 TCPU 199257.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 199012.80 TCPU 199257.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 199173.86 TCPU 199418.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 199174.88 TCPU 199419.83 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 199178.15 TCPU 199423.10 CYC 875 ETOT(AU) -4.299173045888E+03 DETOT 1.84E-06 tst 7.37E-15 PX 5.32E-09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 199233.55 TCPU 199478.55 DIIS TEST: 0.33725E-09 AT SCF CYCLE 875 - DIIS ACTIVE - HISTORY: 782 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 199246.99 TCPU 199492.00 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 199247.74 TCPU 199492.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 199247.75 TCPU 199492.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 199408.54 TCPU 199653.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 199409.58 TCPU 199654.81 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 199412.93 TCPU 199658.16 CYC 876 ETOT(AU) -4.299173052176E+03 DETOT -6.29E-06 tst 7.63E-15 PX 6.72E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 199468.80 TCPU 199714.11 DIIS TEST: 0.33737E-09 AT SCF CYCLE 876 - DIIS ACTIVE - HISTORY: 783 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 199482.39 TCPU 199727.70 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 199483.14 TCPU 199728.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 199483.16 TCPU 199728.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 199643.91 TCPU 199889.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 199644.96 TCPU 199890.49 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 199648.25 TCPU 199893.78 CYC 877 ETOT(AU) -4.299173055874E+03 DETOT -3.70E-06 tst 7.82E-15 PX 3.64E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 199703.21 TCPU 199948.81 DIIS TEST: 0.33746E-09 AT SCF CYCLE 877 - DIIS ACTIVE - HISTORY: 784 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 199716.53 TCPU 199962.15 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 199717.27 TCPU 199962.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 199717.28 TCPU 199962.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 199876.66 TCPU 200122.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 199877.70 TCPU 200123.53 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 199881.02 TCPU 200126.85 CYC 878 ETOT(AU) -4.299173056841E+03 DETOT -9.67E-07 tst 7.74E-15 PX 9.36E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 199933.24 TCPU 200179.15 DIIS TEST: 0.33723E-09 AT SCF CYCLE 878 - DIIS ACTIVE - HISTORY: 785 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 199946.52 TCPU 200192.44 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.27E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 199947.34 TCPU 200193.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 199947.36 TCPU 200193.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 200106.82 TCPU 200352.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 200107.86 TCPU 200353.99 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 200111.14 TCPU 200357.27 CYC 879 ETOT(AU) -4.299173047780E+03 DETOT 9.06E-06 tst 6.81E-15 PX 9.34E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 200166.56 TCPU 200412.77 DIIS TEST: 0.33750E-09 AT SCF CYCLE 879 - DIIS ACTIVE - HISTORY: 786 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 200179.98 TCPU 200426.21 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 200180.73 TCPU 200426.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 200180.74 TCPU 200426.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 200340.78 TCPU 200587.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 200341.82 TCPU 200588.25 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 200345.07 TCPU 200591.51 CYC 880 ETOT(AU) -4.299173055158E+03 DETOT -7.38E-06 tst 7.04E-15 PX 1.76E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 200399.78 TCPU 200646.29 DIIS TEST: 0.33775E-09 AT SCF CYCLE 880 - DIIS ACTIVE - HISTORY: 787 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 200413.21 TCPU 200659.73 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 200413.99 TCPU 200660.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 200414.00 TCPU 200660.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 200575.42 TCPU 200822.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 200576.46 TCPU 200823.20 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 200579.77 TCPU 200826.51 CYC 881 ETOT(AU) -4.299173059639E+03 DETOT -4.48E-06 tst 7.19E-15 PX 3.28E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 200634.53 TCPU 200881.34 DIIS TEST: 0.33777E-09 AT SCF CYCLE 881 - DIIS ACTIVE - HISTORY: 788 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 200648.10 TCPU 200894.93 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 200648.86 TCPU 200895.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 200648.87 TCPU 200895.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 200808.93 TCPU 201055.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 200809.96 TCPU 201057.00 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 200813.26 TCPU 201060.31 CYC 882 ETOT(AU) -4.299173048459E+03 DETOT 1.12E-05 tst 7.38E-15 PX 1.16E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 200867.21 TCPU 201114.32 DIIS TEST: 0.33834E-09 AT SCF CYCLE 882 - DIIS ACTIVE - HISTORY: 789 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 200880.57 TCPU 201127.70 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 200881.35 TCPU 201128.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 200881.36 TCPU 201128.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 201066.97 TCPU 201314.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 201068.00 TCPU 201315.38 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 201071.32 TCPU 201318.70 CYC 883 ETOT(AU) -4.299173055960E+03 DETOT -7.50E-06 tst 7.34E-15 PX 6.05E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 201128.87 TCPU 201376.32 DIIS TEST: 0.33838E-09 AT SCF CYCLE 883 - DIIS ACTIVE - HISTORY: 790 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 201142.38 TCPU 201389.86 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 201143.14 TCPU 201390.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 201143.15 TCPU 201390.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 201367.45 TCPU 201615.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 201368.50 TCPU 201616.27 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 201371.84 TCPU 201619.61 CYC 884 ETOT(AU) -4.299173050075E+03 DETOT 5.88E-06 tst 7.70E-15 PX 3.17E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 201427.26 TCPU 201675.10 DIIS TEST: 0.33823E-09 AT SCF CYCLE 884 - DIIS ACTIVE - HISTORY: 791 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 201440.85 TCPU 201688.71 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 201442.13 TCPU 201689.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 201442.33 TCPU 201690.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 201697.15 TCPU 201945.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 201698.20 TCPU 201946.39 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 201701.45 TCPU 201949.65 CYC 885 ETOT(AU) -4.299173054413E+03 DETOT -4.34E-06 tst 7.47E-15 PX 5.93E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 201755.43 TCPU 202003.70 DIIS TEST: 0.33845E-09 AT SCF CYCLE 885 - DIIS ACTIVE - HISTORY: 792 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 201768.75 TCPU 202017.04 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.48E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 201769.54 TCPU 202017.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 201769.55 TCPU 202017.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 201930.36 TCPU 202178.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 201932.10 TCPU 202180.60 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 201935.81 TCPU 202184.31 CYC 886 ETOT(AU) -4.299173053353E+03 DETOT 1.06E-06 tst 7.48E-15 PX 4.62E-09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 201988.79 TCPU 202237.36 DIIS TEST: 0.33845E-09 AT SCF CYCLE 886 - DIIS ACTIVE - HISTORY: 793 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 202002.25 TCPU 202250.84 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 202003.01 TCPU 202251.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 202003.02 TCPU 202251.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 202178.54 TCPU 202427.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 202179.58 TCPU 202428.40 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 202182.91 TCPU 202431.73 CYC 887 ETOT(AU) -4.299173047608E+03 DETOT 5.75E-06 tst 6.57E-15 PX 7.18E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 202235.29 TCPU 202484.18 DIIS TEST: 0.33864E-09 AT SCF CYCLE 887 - DIIS ACTIVE - HISTORY: 794 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 202248.76 TCPU 202497.67 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 202249.54 TCPU 202498.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 202249.55 TCPU 202498.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 202409.96 TCPU 202659.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 202411.01 TCPU 202660.13 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 202414.28 TCPU 202663.41 CYC 888 ETOT(AU) -4.299173047037E+03 DETOT 5.70E-07 tst 6.52E-15 PX 4.39E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 202468.92 TCPU 202718.11 DIIS TEST: 0.33847E-09 AT SCF CYCLE 888 - DIIS ACTIVE - HISTORY: 795 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 202482.36 TCPU 202731.57 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 202483.12 TCPU 202732.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 202483.14 TCPU 202732.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 202643.05 TCPU 202892.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 202644.10 TCPU 202893.52 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 202647.45 TCPU 202896.87 CYC 889 ETOT(AU) -4.299173042749E+03 DETOT 4.29E-06 tst 8.59E-15 PX 1.72E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 202706.09 TCPU 202955.60 DIIS TEST: 0.33860E-09 AT SCF CYCLE 889 - DIIS ACTIVE - HISTORY: 796 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 202719.75 TCPU 202969.27 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 202720.50 TCPU 202970.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 202720.52 TCPU 202970.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 202881.19 TCPU 203130.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 202882.23 TCPU 203131.96 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 202885.51 TCPU 203135.24 CYC 890 ETOT(AU) -4.299173040720E+03 DETOT 2.03E-06 tst 6.89E-15 PX 1.48E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 202938.60 TCPU 203188.41 DIIS TEST: 0.33897E-09 AT SCF CYCLE 890 - DIIS ACTIVE - HISTORY: 797 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 202952.07 TCPU 203201.89 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 202952.82 TCPU 203202.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 202952.83 TCPU 203202.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 203113.42 TCPU 203363.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 203114.46 TCPU 203364.50 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 203117.78 TCPU 203367.82 CYC 891 ETOT(AU) -4.299173051513E+03 DETOT -1.08E-05 tst 6.66E-15 PX 7.69E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 203173.05 TCPU 203423.16 DIIS TEST: 0.33914E-09 AT SCF CYCLE 891 - DIIS ACTIVE - HISTORY: 798 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 203186.55 TCPU 203436.67 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 203187.31 TCPU 203437.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 203187.33 TCPU 203437.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 203347.83 TCPU 203598.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 203348.88 TCPU 203599.22 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 203352.20 TCPU 203602.54 CYC 892 ETOT(AU) -4.299173050645E+03 DETOT 8.69E-07 tst 6.65E-15 PX 3.85E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 203405.17 TCPU 203655.58 DIIS TEST: 0.33946E-09 AT SCF CYCLE 892 - DIIS ACTIVE - HISTORY: 799 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 203418.65 TCPU 203669.07 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 203419.40 TCPU 203669.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 203419.41 TCPU 203669.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 203580.11 TCPU 203830.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 203581.15 TCPU 203831.79 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 203584.44 TCPU 203835.08 CYC 893 ETOT(AU) -4.299173052032E+03 DETOT -1.39E-06 tst 6.21E-15 PX 6.17E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 203639.01 TCPU 203889.72 DIIS TEST: 0.33963E-09 AT SCF CYCLE 893 - DIIS ACTIVE - HISTORY: 800 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 203652.45 TCPU 203903.18 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 203653.60 TCPU 203904.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 203653.61 TCPU 203904.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 203814.92 TCPU 204065.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 203815.96 TCPU 204066.90 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 203819.27 TCPU 204070.22 CYC 894 ETOT(AU) -4.299173057790E+03 DETOT -5.76E-06 tst 6.19E-15 PX 1.64E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 203872.56 TCPU 204123.58 DIIS TEST: 0.33959E-09 AT SCF CYCLE 894 - DIIS ACTIVE - HISTORY: 801 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 203885.98 TCPU 204137.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 203886.74 TCPU 204137.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 203886.76 TCPU 204137.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 204051.23 TCPU 204302.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 204052.27 TCPU 204303.52 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 204055.59 TCPU 204306.84 CYC 895 ETOT(AU) -4.299173049410E+03 DETOT 8.38E-06 tst 6.35E-15 PX 1.81E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 204109.44 TCPU 204360.76 DIIS TEST: 0.33973E-09 AT SCF CYCLE 895 - DIIS ACTIVE - HISTORY: 802 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 204122.91 TCPU 204374.25 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 204123.68 TCPU 204375.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 204123.69 TCPU 204375.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 204357.61 TCPU 204609.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 204358.65 TCPU 204610.30 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 204361.97 TCPU 204613.62 CYC 896 ETOT(AU) -4.299173054914E+03 DETOT -5.50E-06 tst 6.40E-15 PX 1.00E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 204414.91 TCPU 204666.62 DIIS TEST: 0.33991E-09 AT SCF CYCLE 896 - DIIS ACTIVE - HISTORY: 803 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 204428.28 TCPU 204680.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 204429.03 TCPU 204680.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 204429.04 TCPU 204680.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 204595.16 TCPU 204847.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 204596.20 TCPU 204848.15 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 204599.50 TCPU 204851.46 CYC 897 ETOT(AU) -4.299173053339E+03 DETOT 1.58E-06 tst 6.41E-15 PX 5.09E-10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 204654.17 TCPU 204906.20 DIIS TEST: 0.33991E-09 AT SCF CYCLE 897 - DIIS ACTIVE - HISTORY: 804 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 204667.61 TCPU 204919.65 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 204668.42 TCPU 204920.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 204668.57 TCPU 204920.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 204881.53 TCPU 205133.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 204882.57 TCPU 205134.90 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 204885.81 TCPU 205138.14 CYC 898 ETOT(AU) -4.299173050816E+03 DETOT 2.52E-06 tst 6.15E-15 PX 4.16E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 204940.15 TCPU 205192.55 DIIS TEST: 0.33989E-09 AT SCF CYCLE 898 - DIIS ACTIVE - HISTORY: 805 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 204953.67 TCPU 205206.09 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 204954.43 TCPU 205206.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 204954.44 TCPU 205206.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 205119.18 TCPU 205371.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 205120.22 TCPU 205372.85 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 205123.54 TCPU 205376.18 CYC 899 ETOT(AU) -4.299173049736E+03 DETOT 1.08E-06 tst 6.23E-15 PX 1.11E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 205177.86 TCPU 205430.57 DIIS TEST: 0.33968E-09 AT SCF CYCLE 899 - DIIS ACTIVE - HISTORY: 806 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 205191.32 TCPU 205444.04 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 205192.10 TCPU 205444.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 205192.11 TCPU 205444.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 205356.92 TCPU 205609.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 205357.94 TCPU 205610.89 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 205361.19 TCPU 205614.14 CYC 900 ETOT(AU) -4.299173051806E+03 DETOT -2.07E-06 tst 7.19E-15 PX 4.58E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 205414.74 TCPU 205667.75 DIIS TEST: 0.33977E-09 AT SCF CYCLE 900 - DIIS ACTIVE - HISTORY: 807 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 205428.36 TCPU 205681.40 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 205429.15 TCPU 205682.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 205429.16 TCPU 205682.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 205607.91 TCPU 205861.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 205608.93 TCPU 205862.20 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 205612.21 TCPU 205865.48 CYC 901 ETOT(AU) -4.299173050667E+03 DETOT 1.14E-06 tst 8.46E-15 PX 1.32E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 205671.62 TCPU 205924.97 DIIS TEST: 0.33980E-09 AT SCF CYCLE 901 - DIIS ACTIVE - HISTORY: 808 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 205685.00 TCPU 205938.36 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 205685.76 TCPU 205939.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 205685.77 TCPU 205939.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 205911.67 TCPU 206165.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 205913.40 TCPU 206167.06 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 205942.33 TCPU 206196.03 CYC 902 ETOT(AU) -4.299173044843E+03 DETOT 5.82E-06 tst 6.89E-15 PX 1.39E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 205997.61 TCPU 206251.38 DIIS TEST: 0.33981E-09 AT SCF CYCLE 902 - DIIS ACTIVE - HISTORY: 809 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 206011.15 TCPU 206264.94 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 206011.94 TCPU 206265.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 206011.95 TCPU 206265.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 206233.10 TCPU 206487.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 206234.15 TCPU 206488.23 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 206237.53 TCPU 206491.62 CYC 903 ETOT(AU) -4.299173052123E+03 DETOT -7.28E-06 tst 6.78E-15 PX 7.66E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 206289.63 TCPU 206543.78 DIIS TEST: 0.34001E-09 AT SCF CYCLE 903 - DIIS ACTIVE - HISTORY: 810 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 206303.20 TCPU 206557.37 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.14E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 206303.95 TCPU 206558.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 206303.96 TCPU 206558.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 206473.37 TCPU 206727.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 206474.41 TCPU 206728.80 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 206477.77 TCPU 206732.16 CYC 904 ETOT(AU) -4.299173050917E+03 DETOT 1.21E-06 tst 7.47E-15 PX 1.16E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 206530.28 TCPU 206784.74 DIIS TEST: 0.34004E-09 AT SCF CYCLE 904 - DIIS ACTIVE - HISTORY: 811 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 206543.92 TCPU 206798.40 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 206544.66 TCPU 206799.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 206544.67 TCPU 206799.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 206723.65 TCPU 206978.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 206724.69 TCPU 206979.41 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 206728.06 TCPU 206982.78 CYC 905 ETOT(AU) -4.299173053513E+03 DETOT -2.60E-06 tst 6.38E-15 PX 1.20E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 206781.84 TCPU 207036.63 DIIS TEST: 0.34019E-09 AT SCF CYCLE 905 - DIIS ACTIVE - HISTORY: 812 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 206795.43 TCPU 207050.23 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 206796.18 TCPU 207050.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 206796.19 TCPU 207050.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 206967.78 TCPU 207222.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 206968.83 TCPU 207223.86 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 206972.14 TCPU 207227.17 CYC 906 ETOT(AU) -4.299173051603E+03 DETOT 1.91E-06 tst 7.50E-15 PX 9.50E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 207024.68 TCPU 207279.78 DIIS TEST: 0.34098E-09 AT SCF CYCLE 906 - DIIS ACTIVE - HISTORY: 813 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 207038.18 TCPU 207293.30 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 207038.92 TCPU 207294.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 207038.94 TCPU 207294.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 207205.94 TCPU 207461.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 207206.99 TCPU 207462.33 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 207210.32 TCPU 207465.66 CYC 907 ETOT(AU) -4.299173054445E+03 DETOT -2.84E-06 tst 7.22E-15 PX 3.26E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 207265.84 TCPU 207521.25 DIIS TEST: 0.34101E-09 AT SCF CYCLE 907 - DIIS ACTIVE - HISTORY: 814 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 207279.43 TCPU 207534.87 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.42E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 207280.19 TCPU 207535.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 207280.20 TCPU 207535.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 207445.41 TCPU 207701.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 207446.45 TCPU 207702.10 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 207449.80 TCPU 207705.46 CYC 908 ETOT(AU) -4.299173055845E+03 DETOT -1.40E-06 tst 1.53E-14 PX 2.60E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 207503.44 TCPU 207759.16 DIIS TEST: 0.34109E-09 AT SCF CYCLE 908 - DIIS ACTIVE - HISTORY: 815 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 207517.13 TCPU 207772.88 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 207517.99 TCPU 207773.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 207518.01 TCPU 207773.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 207684.71 TCPU 207940.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 207685.76 TCPU 207941.72 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 207689.11 TCPU 207945.08 CYC 909 ETOT(AU) -4.299173049849E+03 DETOT 6.00E-06 tst 1.52E-14 PX 5.97E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 207742.93 TCPU 207998.97 DIIS TEST: 0.34102E-09 AT SCF CYCLE 909 - DIIS ACTIVE - HISTORY: 816 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 207756.41 TCPU 208012.46 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 207757.18 TCPU 208013.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 207757.19 TCPU 208013.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 207922.31 TCPU 208178.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 207923.37 TCPU 208179.64 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 207926.67 TCPU 208182.94 CYC 910 ETOT(AU) -4.299173052265E+03 DETOT -2.42E-06 tst 1.42E-14 PX 5.18E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 207980.64 TCPU 208236.98 DIIS TEST: 0.34096E-09 AT SCF CYCLE 910 - DIIS ACTIVE - HISTORY: 817 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 207994.11 TCPU 208250.47 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 207994.87 TCPU 208251.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 207994.88 TCPU 208251.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 208159.02 TCPU 208415.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 208160.06 TCPU 208416.64 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 208163.39 TCPU 208419.97 CYC 911 ETOT(AU) -4.299173051448E+03 DETOT 8.17E-07 tst 6.90E-15 PX 3.32E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 208217.98 TCPU 208474.63 DIIS TEST: 0.34110E-09 AT SCF CYCLE 911 - DIIS ACTIVE - HISTORY: 818 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 208231.53 TCPU 208488.20 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 208232.27 TCPU 208488.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 208232.28 TCPU 208488.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 208396.68 TCPU 208653.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 208397.72 TCPU 208654.61 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 208401.05 TCPU 208657.94 CYC 912 ETOT(AU) -4.299173042924E+03 DETOT 8.52E-06 tst 6.55E-15 PX 6.68E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 208455.20 TCPU 208712.16 DIIS TEST: 0.34090E-09 AT SCF CYCLE 912 - DIIS ACTIVE - HISTORY: 819 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 208468.61 TCPU 208725.59 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 208469.46 TCPU 208726.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 208469.47 TCPU 208726.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 208662.92 TCPU 208920.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 208663.97 TCPU 208921.20 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 208667.29 TCPU 208924.52 CYC 913 ETOT(AU) -4.299173055002E+03 DETOT -1.21E-05 tst 7.18E-15 PX 7.88E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 208723.47 TCPU 208980.78 DIIS TEST: 0.34086E-09 AT SCF CYCLE 913 - DIIS ACTIVE - HISTORY: 820 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 208737.01 TCPU 208994.34 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 208737.76 TCPU 208995.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 208737.77 TCPU 208995.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 208908.91 TCPU 209166.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 208909.96 TCPU 209167.51 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 208913.23 TCPU 209170.78 CYC 914 ETOT(AU) -4.299173050488E+03 DETOT 4.51E-06 tst 8.40E-15 PX 2.49E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 208966.97 TCPU 209224.59 DIIS TEST: 0.34097E-09 AT SCF CYCLE 914 - DIIS ACTIVE - HISTORY: 821 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 208980.51 TCPU 209238.15 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 208981.25 TCPU 209238.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 208981.26 TCPU 209238.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 209153.00 TCPU 209410.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 209154.04 TCPU 209411.91 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 209157.27 TCPU 209415.14 CYC 915 ETOT(AU) -4.299173047086E+03 DETOT 3.40E-06 tst 8.27E-15 PX 5.56E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 209211.69 TCPU 209469.63 DIIS TEST: 0.34094E-09 AT SCF CYCLE 915 - DIIS ACTIVE - HISTORY: 822 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 209225.48 TCPU 209483.43 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 209226.40 TCPU 209484.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 209226.41 TCPU 209484.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 209524.79 TCPU 209783.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 209525.83 TCPU 209784.18 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 209529.13 TCPU 209787.49 CYC 916 ETOT(AU) -4.299173049723E+03 DETOT -2.64E-06 tst 8.67E-15 PX 5.19E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 209583.54 TCPU 209841.96 DIIS TEST: 0.34089E-09 AT SCF CYCLE 916 - DIIS ACTIVE - HISTORY: 823 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 209597.39 TCPU 209855.83 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 209598.13 TCPU 209856.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 209598.15 TCPU 209856.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 209757.88 TCPU 210016.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 209758.92 TCPU 210017.57 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 209762.22 TCPU 210020.88 CYC 917 ETOT(AU) -4.299173046831E+03 DETOT 2.89E-06 tst 7.73E-15 PX 4.13E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 209816.07 TCPU 210074.80 DIIS TEST: 0.34048E-09 AT SCF CYCLE 917 - DIIS ACTIVE - HISTORY: 824 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 209829.59 TCPU 210088.34 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 209830.84 TCPU 210089.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 209830.85 TCPU 210089.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 209992.62 TCPU 210251.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 209993.66 TCPU 210252.62 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 209997.01 TCPU 210255.91 CYC 918 ETOT(AU) -4.299173048466E+03 DETOT -1.63E-06 tst 8.55E-15 PX 9.02E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 210050.25 TCPU 210309.23 DIIS TEST: 0.34046E-09 AT SCF CYCLE 918 - DIIS ACTIVE - HISTORY: 825 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 210063.72 TCPU 210322.71 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 210064.48 TCPU 210323.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 210064.49 TCPU 210323.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 210226.18 TCPU 210485.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 210227.23 TCPU 210486.44 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 210230.50 TCPU 210489.71 CYC 919 ETOT(AU) -4.299173050819E+03 DETOT -2.35E-06 tst 9.96E-15 PX 1.98E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 210285.31 TCPU 210544.59 DIIS TEST: 0.34049E-09 AT SCF CYCLE 919 - DIIS ACTIVE - HISTORY: 826 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 210298.72 TCPU 210558.02 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 210299.49 TCPU 210558.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 210299.50 TCPU 210558.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 210460.12 TCPU 210719.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 210461.16 TCPU 210720.67 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 210464.46 TCPU 210723.97 CYC 920 ETOT(AU) -4.299173051937E+03 DETOT -1.12E-06 tst 9.68E-15 PX 4.84E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 210516.82 TCPU 210776.40 DIIS TEST: 0.34053E-09 AT SCF CYCLE 920 - DIIS ACTIVE - HISTORY: 827 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 210530.36 TCPU 210789.96 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 210531.10 TCPU 210790.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 210531.11 TCPU 210790.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 210692.98 TCPU 210952.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 210694.03 TCPU 210953.84 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 210697.31 TCPU 210957.12 CYC 921 ETOT(AU) -4.299173047653E+03 DETOT 4.28E-06 tst 9.57E-15 PX 1.79E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 210752.03 TCPU 211011.92 DIIS TEST: 0.34020E-09 AT SCF CYCLE 921 - DIIS ACTIVE - HISTORY: 828 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 210765.36 TCPU 211025.26 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 210766.12 TCPU 211026.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 210766.13 TCPU 211026.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 210928.52 TCPU 211188.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 210929.57 TCPU 211189.69 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 210932.86 TCPU 211192.99 CYC 922 ETOT(AU) -4.299173048083E+03 DETOT -4.30E-07 tst 9.16E-15 PX 2.39E-10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 210985.87 TCPU 211246.07 DIIS TEST: 0.34020E-09 AT SCF CYCLE 922 - DIIS ACTIVE - HISTORY: 829 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 210999.79 TCPU 211260.00 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 211000.54 TCPU 211260.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 211000.55 TCPU 211260.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 211163.26 TCPU 211423.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 211164.31 TCPU 211424.73 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 211167.63 TCPU 211428.06 CYC 923 ETOT(AU) -4.299173044960E+03 DETOT 3.12E-06 tst 9.11E-15 PX 1.99E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 211221.93 TCPU 211482.43 DIIS TEST: 0.34019E-09 AT SCF CYCLE 923 - DIIS ACTIVE - HISTORY: 830 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 211235.47 TCPU 211495.98 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 211236.21 TCPU 211496.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 211236.23 TCPU 211496.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 211400.53 TCPU 211661.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 211401.58 TCPU 211662.31 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 211404.86 TCPU 211665.60 CYC 924 ETOT(AU) -4.299173042490E+03 DETOT 2.47E-06 tst 9.14E-15 PX 8.36E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 211457.20 TCPU 211718.00 DIIS TEST: 0.34049E-09 AT SCF CYCLE 924 - DIIS ACTIVE - HISTORY: 831 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 211470.67 TCPU 211731.49 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 211471.44 TCPU 211732.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 211471.45 TCPU 211732.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 211634.82 TCPU 211895.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 211635.86 TCPU 211896.90 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 211639.16 TCPU 211900.20 CYC 925 ETOT(AU) -4.299173044464E+03 DETOT -1.97E-06 tst 7.25E-15 PX 1.08E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 211693.64 TCPU 211954.75 DIIS TEST: 0.34038E-09 AT SCF CYCLE 925 - DIIS ACTIVE - HISTORY: 832 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 211707.14 TCPU 211968.27 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 211707.87 TCPU 211969.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 211707.89 TCPU 211969.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 211869.55 TCPU 212130.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 211870.59 TCPU 212131.93 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 211873.90 TCPU 212135.24 CYC 926 ETOT(AU) -4.299173045366E+03 DETOT -9.02E-07 tst 8.54E-15 PX 7.58E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 211926.78 TCPU 212188.19 DIIS TEST: 0.34058E-09 AT SCF CYCLE 926 - DIIS ACTIVE - HISTORY: 833 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 211940.23 TCPU 212201.66 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 211941.00 TCPU 212202.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 211941.01 TCPU 212202.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 212101.18 TCPU 212362.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 212102.23 TCPU 212363.88 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 212105.47 TCPU 212367.12 CYC 927 ETOT(AU) -4.299173045041E+03 DETOT 3.25E-07 tst 8.94E-15 PX 5.60E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 212161.29 TCPU 212423.01 DIIS TEST: 0.34043E-09 AT SCF CYCLE 927 - DIIS ACTIVE - HISTORY: 834 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 212174.67 TCPU 212436.41 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 212175.41 TCPU 212437.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 212175.42 TCPU 212437.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 212336.17 TCPU 212598.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 212337.22 TCPU 212599.17 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 212340.59 TCPU 212602.54 CYC 928 ETOT(AU) -4.299173037172E+03 DETOT 7.87E-06 tst 9.03E-15 PX 3.77E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 212393.71 TCPU 212655.73 DIIS TEST: 0.34033E-09 AT SCF CYCLE 928 - DIIS ACTIVE - HISTORY: 835 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 212407.18 TCPU 212669.22 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 212408.00 TCPU 212670.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 212408.01 TCPU 212670.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 212567.35 TCPU 212829.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 212568.40 TCPU 212830.65 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 212571.75 TCPU 212834.00 CYC 929 ETOT(AU) -4.299173043830E+03 DETOT -6.66E-06 tst 8.05E-15 PX 9.79E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 212626.88 TCPU 212889.21 DIIS TEST: 0.34032E-09 AT SCF CYCLE 929 - DIIS ACTIVE - HISTORY: 836 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 212640.42 TCPU 212902.76 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 212641.22 TCPU 212903.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 212641.23 TCPU 212903.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 212800.63 TCPU 213063.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 212801.67 TCPU 213064.22 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 212804.99 TCPU 213067.55 CYC 930 ETOT(AU) -4.299173039737E+03 DETOT 4.09E-06 tst 7.30E-15 PX 9.74E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 212860.00 TCPU 213122.63 DIIS TEST: 0.34026E-09 AT SCF CYCLE 930 - DIIS ACTIVE - HISTORY: 837 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 212873.46 TCPU 213136.10 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 212874.19 TCPU 213136.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 212874.21 TCPU 213136.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 213104.88 TCPU 213367.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 213105.95 TCPU 213368.89 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 213109.21 TCPU 213372.16 CYC 931 ETOT(AU) -4.299173041189E+03 DETOT -1.45E-06 tst 7.93E-15 PX 5.66E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 213165.08 TCPU 213428.10 DIIS TEST: 0.34026E-09 AT SCF CYCLE 931 - DIIS ACTIVE - HISTORY: 838 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 213178.54 TCPU 213441.57 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.09E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 213179.36 TCPU 213442.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 213179.38 TCPU 213442.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 213341.58 TCPU 213604.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 213342.63 TCPU 213605.88 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 213346.68 TCPU 213609.94 CYC 932 ETOT(AU) -4.299173040253E+03 DETOT 9.36E-07 tst 7.94E-15 PX 1.38E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 213399.30 TCPU 213662.63 DIIS TEST: 0.33758E-09 AT SCF CYCLE 932 - DIIS ACTIVE - HISTORY: 839 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 213412.99 TCPU 213676.33 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.40E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 213413.72 TCPU 213677.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 213413.74 TCPU 213677.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 213577.82 TCPU 213841.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 213578.86 TCPU 213842.42 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 213582.17 TCPU 213845.73 CYC 933 ETOT(AU) -4.299173046679E+03 DETOT -6.43E-06 tst 1.47E-14 PX 2.97E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 213634.63 TCPU 213898.26 DIIS TEST: 0.33860E-09 AT SCF CYCLE 933 - DIIS ACTIVE - HISTORY: 834 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 213648.44 TCPU 213912.09 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 213649.20 TCPU 213912.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 213649.22 TCPU 213912.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 213870.23 TCPU 214134.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 213871.28 TCPU 214135.22 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 213874.65 TCPU 214138.59 CYC 934 ETOT(AU) -4.299173038692E+03 DETOT 7.99E-06 tst 1.40E-14 PX 2.23E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 213926.38 TCPU 214190.39 DIIS TEST: 0.33924E-09 AT SCF CYCLE 934 - DIIS ACTIVE - HISTORY: 835 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 213940.66 TCPU 214204.68 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.42E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 213941.44 TCPU 214205.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 213941.45 TCPU 214205.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 214101.00 TCPU 214365.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 214102.02 TCPU 214366.26 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 214105.32 TCPU 214369.56 CYC 935 ETOT(AU) -4.299173036925E+03 DETOT 1.77E-06 tst 2.10E-14 PX 7.11E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 214157.66 TCPU 214421.97 DIIS TEST: 0.33994E-09 AT SCF CYCLE 935 - DIIS ACTIVE - HISTORY: 835 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 214171.54 TCPU 214435.86 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 214172.29 TCPU 214436.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 214172.31 TCPU 214436.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 214360.76 TCPU 214625.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 214361.80 TCPU 214626.38 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 214365.06 TCPU 214629.64 CYC 936 ETOT(AU) -4.299173039191E+03 DETOT -2.27E-06 tst 1.49E-14 PX 2.22E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 214418.03 TCPU 214682.68 DIIS TEST: 0.33993E-09 AT SCF CYCLE 936 - DIIS ACTIVE - HISTORY: 836 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 214431.59 TCPU 214696.26 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 214432.34 TCPU 214697.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 214432.35 TCPU 214697.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 214613.83 TCPU 214878.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 214614.86 TCPU 214879.76 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 214618.07 TCPU 214882.97 CYC 937 ETOT(AU) -4.299173046436E+03 DETOT -7.24E-06 tst 1.19E-14 PX 6.91E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 214674.95 TCPU 214939.94 DIIS TEST: 0.34046E-09 AT SCF CYCLE 937 - DIIS ACTIVE - HISTORY: 837 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 214688.42 TCPU 214953.42 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 214689.18 TCPU 214954.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 214689.20 TCPU 214954.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 214847.97 TCPU 215113.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 214849.03 TCPU 215114.24 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 214852.41 TCPU 215117.62 CYC 938 ETOT(AU) -4.299173039989E+03 DETOT 6.45E-06 tst 1.22E-14 PX 1.24E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 214905.72 TCPU 215171.00 DIIS TEST: 0.34060E-09 AT SCF CYCLE 938 - DIIS ACTIVE - HISTORY: 838 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 214919.22 TCPU 215184.52 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 214919.98 TCPU 215185.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 214919.99 TCPU 215185.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 215077.55 TCPU 215343.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 215078.59 TCPU 215344.10 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 215081.85 TCPU 215347.36 CYC 939 ETOT(AU) -4.299173038978E+03 DETOT 1.01E-06 tst 1.05E-14 PX 1.58E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 215136.23 TCPU 215401.81 DIIS TEST: 0.34067E-09 AT SCF CYCLE 939 - DIIS ACTIVE - HISTORY: 839 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 215149.70 TCPU 215415.30 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 215150.45 TCPU 215416.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 215150.47 TCPU 215416.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 215307.36 TCPU 215573.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 215308.41 TCPU 215574.21 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 215311.74 TCPU 215577.55 CYC 940 ETOT(AU) -4.299173041446E+03 DETOT -2.47E-06 tst 1.03E-14 PX 1.55E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 215365.78 TCPU 215631.66 DIIS TEST: 0.34087E-09 AT SCF CYCLE 940 - DIIS ACTIVE - HISTORY: 840 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 215379.28 TCPU 215645.17 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 8.53E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 215380.05 TCPU 215645.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 215380.07 TCPU 215645.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 215554.45 TCPU 215820.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 215555.50 TCPU 215821.62 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 215558.81 TCPU 215824.93 CYC 941 ETOT(AU) -4.299173040949E+03 DETOT 4.97E-07 tst 8.40E-15 PX 2.48E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 215614.82 TCPU 215881.01 DIIS TEST: 0.34070E-09 AT SCF CYCLE 941 - DIIS ACTIVE - HISTORY: 841 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 215628.15 TCPU 215894.36 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 215628.95 TCPU 215895.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 215628.96 TCPU 215895.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 215790.43 TCPU 216056.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 215791.48 TCPU 216057.90 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 215794.73 TCPU 216061.16 CYC 942 ETOT(AU) -4.299173039817E+03 DETOT 1.13E-06 tst 8.40E-15 PX 1.67E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 215853.24 TCPU 216119.75 DIIS TEST: 0.34070E-09 AT SCF CYCLE 942 - DIIS ACTIVE - HISTORY: 842 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 215866.70 TCPU 216133.22 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 215867.51 TCPU 216134.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 215867.53 TCPU 216134.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 216026.04 TCPU 216292.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 216027.08 TCPU 216293.81 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 216030.42 TCPU 216297.15 CYC 943 ETOT(AU) -4.299173038921E+03 DETOT 8.96E-07 tst 8.46E-15 PX 2.55E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 216087.36 TCPU 216354.17 DIIS TEST: 0.34071E-09 AT SCF CYCLE 943 - DIIS ACTIVE - HISTORY: 843 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 216100.88 TCPU 216367.71 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 216101.65 TCPU 216368.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 216101.66 TCPU 216368.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 216259.95 TCPU 216526.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 216260.99 TCPU 216528.02 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 216264.34 TCPU 216531.37 CYC 944 ETOT(AU) -4.299173036544E+03 DETOT 2.38E-06 tst 8.68E-15 PX 3.45E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 216319.45 TCPU 216586.56 DIIS TEST: 0.34067E-09 AT SCF CYCLE 944 - DIIS ACTIVE - HISTORY: 844 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 216333.03 TCPU 216600.16 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 216334.19 TCPU 216601.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 216334.35 TCPU 216601.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 216498.47 TCPU 216765.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 216499.53 TCPU 216766.87 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 216502.90 TCPU 216770.25 CYC 945 ETOT(AU) -4.299173041497E+03 DETOT -4.95E-06 tst 9.30E-15 PX 1.24E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 216557.70 TCPU 216825.12 DIIS TEST: 0.34068E-09 AT SCF CYCLE 945 - DIIS ACTIVE - HISTORY: 845 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 216571.30 TCPU 216838.73 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 216572.07 TCPU 216839.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 216572.08 TCPU 216839.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 216828.49 TCPU 217096.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 216829.54 TCPU 217097.31 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 216832.83 TCPU 217100.61 CYC 946 ETOT(AU) -4.299173038789E+03 DETOT 2.71E-06 tst 8.50E-15 PX 1.82E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 216890.12 TCPU 217157.97 DIIS TEST: 0.34047E-09 AT SCF CYCLE 946 - DIIS ACTIVE - HISTORY: 846 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 216903.69 TCPU 217171.55 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 216904.44 TCPU 217172.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 216904.45 TCPU 217172.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 217092.95 TCPU 217361.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 217094.46 TCPU 217362.58 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 217109.00 TCPU 217377.13 CYC 947 ETOT(AU) -4.299173044215E+03 DETOT -5.43E-06 tst 8.37E-15 PX 1.07E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 217165.70 TCPU 217433.91 DIIS TEST: 0.34069E-09 AT SCF CYCLE 947 - DIIS ACTIVE - HISTORY: 847 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 217179.16 TCPU 217447.39 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 217179.92 TCPU 217448.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 217179.93 TCPU 217448.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 217341.46 TCPU 217609.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 217342.51 TCPU 217610.95 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 217345.89 TCPU 217614.33 CYC 948 ETOT(AU) -4.299173045046E+03 DETOT -8.32E-07 tst 8.25E-15 PX 9.64E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 217402.08 TCPU 217670.59 DIIS TEST: 0.34074E-09 AT SCF CYCLE 948 - DIIS ACTIVE - HISTORY: 848 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 217415.56 TCPU 217684.10 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 217416.32 TCPU 217684.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 217416.33 TCPU 217684.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 217570.93 TCPU 217839.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 217571.97 TCPU 217840.71 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 217575.28 TCPU 217844.01 CYC 949 ETOT(AU) -4.299173040249E+03 DETOT 4.80E-06 tst 8.28E-15 PX 3.87E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 217630.56 TCPU 217899.38 DIIS TEST: 0.34083E-09 AT SCF CYCLE 949 - DIIS ACTIVE - HISTORY: 849 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 217644.08 TCPU 217912.91 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 217644.86 TCPU 217913.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 217644.87 TCPU 217913.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 217799.55 TCPU 218068.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 217800.59 TCPU 218069.62 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 217803.89 TCPU 218072.93 CYC 950 ETOT(AU) -4.299173051256E+03 DETOT -1.10E-05 tst 6.86E-15 PX 7.83E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 217859.40 TCPU 218128.51 DIIS TEST: 0.34098E-09 AT SCF CYCLE 950 - DIIS ACTIVE - HISTORY: 850 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 217873.06 TCPU 218142.19 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 217873.82 TCPU 218142.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 217873.83 TCPU 218142.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 218026.93 TCPU 218296.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 218027.98 TCPU 218297.30 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 218031.26 TCPU 218300.59 CYC 951 ETOT(AU) -4.299173041782E+03 DETOT 9.47E-06 tst 8.09E-15 PX 1.68E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 218088.12 TCPU 218357.53 DIIS TEST: 0.34111E-09 AT SCF CYCLE 951 - DIIS ACTIVE - HISTORY: 851 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 218101.87 TCPU 218371.29 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 218102.61 TCPU 218372.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 218102.62 TCPU 218372.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 218255.83 TCPU 218525.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 218257.41 TCPU 218527.03 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 218261.83 TCPU 218531.46 CYC 952 ETOT(AU) -4.299173046745E+03 DETOT -4.96E-06 tst 9.10E-15 PX 2.12E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 218317.45 TCPU 218587.15 DIIS TEST: 0.34091E-09 AT SCF CYCLE 952 - DIIS ACTIVE - HISTORY: 852 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 218330.99 TCPU 218600.70 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.72E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 218331.74 TCPU 218601.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 218331.75 TCPU 218601.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 218483.95 TCPU 218753.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 218485.00 TCPU 218754.92 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 218488.38 TCPU 218758.30 CYC 953 ETOT(AU) -4.299173041246E+03 DETOT 5.50E-06 tst 7.30E-15 PX 2.22E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 218547.03 TCPU 218817.03 DIIS TEST: 0.34093E-09 AT SCF CYCLE 953 - DIIS ACTIVE - HISTORY: 853 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 218560.54 TCPU 218830.56 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 218561.28 TCPU 218831.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 218561.30 TCPU 218831.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 218713.74 TCPU 218983.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 218714.79 TCPU 218985.01 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 218721.83 TCPU 218992.05 CYC 954 ETOT(AU) -4.299173049899E+03 DETOT -8.65E-06 tst 7.85E-15 PX 3.37E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 218777.85 TCPU 219048.15 DIIS TEST: 0.34102E-09 AT SCF CYCLE 954 - DIIS ACTIVE - HISTORY: 854 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 218791.58 TCPU 219061.90 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 218792.35 TCPU 219062.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 218792.36 TCPU 219062.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 218948.06 TCPU 219218.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 218949.10 TCPU 219219.62 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 218964.96 TCPU 219235.50 CYC 955 ETOT(AU) -4.299173045438E+03 DETOT 4.46E-06 tst 7.85E-15 PX 1.21E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 219022.07 TCPU 219292.69 DIIS TEST: 0.34118E-09 AT SCF CYCLE 955 - DIIS ACTIVE - HISTORY: 855 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 219035.51 TCPU 219306.15 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.41E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 219036.33 TCPU 219306.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 219036.35 TCPU 219306.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 219214.34 TCPU 219485.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 219215.39 TCPU 219486.26 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 219218.76 TCPU 219489.64 CYC 956 ETOT(AU) -4.299173046342E+03 DETOT -9.04E-07 tst 7.90E-15 PX 4.57E-09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 219276.29 TCPU 219547.24 DIIS TEST: 0.34118E-09 AT SCF CYCLE 956 - DIIS ACTIVE - HISTORY: 856 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 219289.87 TCPU 219560.83 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 219290.61 TCPU 219561.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 219290.62 TCPU 219561.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 219510.03 TCPU 219781.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 219511.08 TCPU 219782.33 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 219514.39 TCPU 219785.64 CYC 957 ETOT(AU) -4.299173043266E+03 DETOT 3.08E-06 tst 7.75E-15 PX 8.56E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 219573.87 TCPU 219845.20 DIIS TEST: 0.34125E-09 AT SCF CYCLE 957 - DIIS ACTIVE - HISTORY: 857 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 219587.61 TCPU 219858.96 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 219588.34 TCPU 219859.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 219588.36 TCPU 219859.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 219738.75 TCPU 220010.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 219739.79 TCPU 220011.34 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 219743.10 TCPU 220014.65 CYC 958 ETOT(AU) -4.299173041310E+03 DETOT 1.96E-06 tst 8.34E-15 PX 9.60E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 219798.89 TCPU 220070.51 DIIS TEST: 0.34153E-09 AT SCF CYCLE 958 - DIIS ACTIVE - HISTORY: 858 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 219812.65 TCPU 220084.29 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 219813.43 TCPU 220085.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 219813.44 TCPU 220085.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 219963.86 TCPU 220235.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 219964.92 TCPU 220236.76 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 219968.18 TCPU 220240.03 CYC 959 ETOT(AU) -4.299173041455E+03 DETOT -1.45E-07 tst 7.87E-15 PX 7.33E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 220025.46 TCPU 220297.38 DIIS TEST: 0.34176E-09 AT SCF CYCLE 959 - DIIS ACTIVE - HISTORY: 859 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 220039.10 TCPU 220311.00 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 220039.83 TCPU 220311.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 220039.84 TCPU 220311.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 220191.02 TCPU 220463.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 220192.05 TCPU 220464.15 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 220195.31 TCPU 220467.41 CYC 960 ETOT(AU) -4.299173041129E+03 DETOT 3.26E-07 tst 8.03E-15 PX 2.06E-09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 220252.24 TCPU 220524.39 DIIS TEST: 0.34174E-09 AT SCF CYCLE 960 - DIIS ACTIVE - HISTORY: 860 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 220265.69 TCPU 220537.86 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 220266.49 TCPU 220538.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 220266.50 TCPU 220538.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 220422.29 TCPU 220694.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 220423.33 TCPU 220695.71 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 220426.56 TCPU 220698.94 CYC 961 ETOT(AU) -4.299173042741E+03 DETOT -1.61E-06 tst 9.01E-15 PX 9.96E-08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 220482.80 TCPU 220755.26 DIIS TEST: 0.34182E-09 AT SCF CYCLE 961 - DIIS ACTIVE - HISTORY: 861 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 220496.25 TCPU 220768.72 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 9.33E-11;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 220496.99 TCPU 220769.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 220497.01 TCPU 220769.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 220653.52 TCPU 220926.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 220654.57 TCPU 220927.24 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 220657.89 TCPU 220930.57 CYC 962 ETOT(AU) -4.299173042925E+03 DETOT -1.84E-07 tst 8.90E-15 PX 1.76E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 220713.36 TCPU 220986.11 DIIS TEST: 0.34180E-09 AT SCF CYCLE 962 - DIIS ACTIVE - HISTORY: 862 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 220726.81 TCPU 220999.58 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 220727.58 TCPU 221000.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 220727.59 TCPU 221000.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 220979.21 TCPU 221252.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 220980.26 TCPU 221253.36 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 220983.93 TCPU 221257.03 CYC 963 ETOT(AU) -4.299173043255E+03 DETOT -3.30E-07 tst 1.00E-14 PX 6.69E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 221040.06 TCPU 221313.23 DIIS TEST: 0.34183E-09 AT SCF CYCLE 963 - DIIS ACTIVE - HISTORY: 863 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 221053.51 TCPU 221326.70 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 221054.26 TCPU 221327.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 221054.27 TCPU 221327.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 221202.94 TCPU 221476.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 221203.99 TCPU 221477.38 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 221207.23 TCPU 221480.62 CYC 964 ETOT(AU) -4.299173050096E+03 DETOT -6.84E-06 tst 9.98E-15 PX 2.34E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 221262.36 TCPU 221535.83 DIIS TEST: 0.34183E-09 AT SCF CYCLE 964 - DIIS ACTIVE - HISTORY: 864 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 221276.09 TCPU 221549.57 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 221277.27 TCPU 221550.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 221277.43 TCPU 221550.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 221443.84 TCPU 221717.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 221444.89 TCPU 221718.59 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 221448.10 TCPU 221721.81 CYC 965 ETOT(AU) -4.299173049080E+03 DETOT 1.02E-06 tst 8.65E-15 PX 7.70E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 221506.08 TCPU 221779.86 DIIS TEST: 0.34237E-09 AT SCF CYCLE 965 - DIIS ACTIVE - HISTORY: 865 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 221519.60 TCPU 221793.40 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.16E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 221520.34 TCPU 221794.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 221520.35 TCPU 221794.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 221670.02 TCPU 221944.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 221671.06 TCPU 221945.06 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 221674.40 TCPU 221948.40 CYC 966 ETOT(AU) -4.299173050906E+03 DETOT -1.83E-06 tst 7.89E-15 PX 1.41E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 221732.32 TCPU 222006.40 DIIS TEST: 0.34235E-09 AT SCF CYCLE 966 - DIIS ACTIVE - HISTORY: 866 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 221745.97 TCPU 222020.07 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 221746.72 TCPU 222020.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 221746.74 TCPU 222020.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 221896.00 TCPU 222170.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 221897.05 TCPU 222171.34 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 221900.35 TCPU 222174.64 CYC 967 ETOT(AU) -4.299173050692E+03 DETOT 2.14E-07 tst 9.39E-15 PX 2.56E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 221956.60 TCPU 222230.97 DIIS TEST: 0.34239E-09 AT SCF CYCLE 967 - DIIS ACTIVE - HISTORY: 867 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 221970.18 TCPU 222244.57 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 221970.94 TCPU 222245.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 221970.95 TCPU 222245.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 222119.80 TCPU 222394.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 222120.82 TCPU 222395.40 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 222124.01 TCPU 222398.59 CYC 968 ETOT(AU) -4.299173051860E+03 DETOT -1.17E-06 tst 7.71E-15 PX 9.06E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 222180.56 TCPU 222455.22 DIIS TEST: 0.34243E-09 AT SCF CYCLE 968 - DIIS ACTIVE - HISTORY: 868 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 222194.11 TCPU 222468.78 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 222194.85 TCPU 222469.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 222194.86 TCPU 222469.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 222350.07 TCPU 222624.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 222351.09 TCPU 222625.97 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 222354.36 TCPU 222629.24 CYC 969 ETOT(AU) -4.299173043074E+03 DETOT 8.79E-06 tst 7.79E-15 PX 4.24E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 222412.22 TCPU 222687.18 DIIS TEST: 0.34245E-09 AT SCF CYCLE 969 - DIIS ACTIVE - HISTORY: 869 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 222425.77 TCPU 222700.75 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 222426.57 TCPU 222701.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 222426.58 TCPU 222701.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 222632.62 TCPU 222907.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 222633.63 TCPU 222908.88 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 222643.27 TCPU 222918.53 CYC 970 ETOT(AU) -4.299173035111E+03 DETOT 7.96E-06 tst 7.87E-15 PX 5.30E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 222699.78 TCPU 222975.11 DIIS TEST: 0.34235E-09 AT SCF CYCLE 970 - DIIS ACTIVE - HISTORY: 870 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 222713.36 TCPU 222988.71 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 222714.10 TCPU 222989.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 222714.11 TCPU 222989.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 222874.58 TCPU 223150.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 222875.60 TCPU 223151.16 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 222878.68 TCPU 223154.25 CYC 971 ETOT(AU) -4.299173044666E+03 DETOT -9.56E-06 tst 8.71E-15 PX 7.40E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 222936.91 TCPU 223212.55 DIIS TEST: 0.34229E-09 AT SCF CYCLE 971 - DIIS ACTIVE - HISTORY: 871 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 222950.40 TCPU 223226.06 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 222951.18 TCPU 223226.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 222951.19 TCPU 223226.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 223100.03 TCPU 223375.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 223101.08 TCPU 223376.93 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 223104.36 TCPU 223380.21 CYC 972 ETOT(AU) -4.299173045076E+03 DETOT -4.10E-07 tst 7.81E-15 PX 6.95E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 223161.95 TCPU 223437.88 DIIS TEST: 0.34230E-09 AT SCF CYCLE 972 - DIIS ACTIVE - HISTORY: 872 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 223175.45 TCPU 223451.40 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 4.13E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 223176.23 TCPU 223452.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 223176.24 TCPU 223452.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 223324.48 TCPU 223600.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 223325.53 TCPU 223601.68 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 223328.78 TCPU 223604.93 CYC 973 ETOT(AU) -4.299173048239E+03 DETOT -3.16E-06 tst 9.69E-15 PX 4.68E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 223389.65 TCPU 223665.88 DIIS TEST: 0.34235E-09 AT SCF CYCLE 973 - DIIS ACTIVE - HISTORY: 873 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 223403.19 TCPU 223679.44 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 223403.94 TCPU 223680.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 223403.96 TCPU 223680.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 223558.25 TCPU 223834.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 223559.31 TCPU 223835.75 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 223562.62 TCPU 223839.07 CYC 974 ETOT(AU) -4.299173045154E+03 DETOT 3.08E-06 tst 9.54E-15 PX 6.53E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 223621.24 TCPU 223897.76 DIIS TEST: 0.34237E-09 AT SCF CYCLE 974 - DIIS ACTIVE - HISTORY: 874 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 223634.75 TCPU 223911.30 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 223635.51 TCPU 223912.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 223635.52 TCPU 223912.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 223795.31 TCPU 224072.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 223796.35 TCPU 224073.11 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 223799.66 TCPU 224076.42 CYC 975 ETOT(AU) -4.299173044900E+03 DETOT 2.54E-07 tst 7.37E-15 PX 1.96E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 223860.75 TCPU 224137.59 DIIS TEST: 0.34243E-09 AT SCF CYCLE 975 - DIIS ACTIVE - HISTORY: 874 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 223874.27 TCPU 224151.13 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 223875.34 TCPU 224152.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 223875.46 TCPU 224152.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 224098.53 TCPU 224375.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 224099.58 TCPU 224376.73 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 224102.84 TCPU 224380.00 CYC 976 ETOT(AU) -4.299173039562E+03 DETOT 5.34E-06 tst 8.33E-15 PX 7.61E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 224162.00 TCPU 224439.23 DIIS TEST: 0.34246E-09 AT SCF CYCLE 976 - DIIS ACTIVE - HISTORY: 875 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 224175.52 TCPU 224452.77 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 224176.72 TCPU 224453.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 224176.88 TCPU 224454.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 224503.85 TCPU 224781.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 224504.89 TCPU 224782.56 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 224508.17 TCPU 224785.85 CYC 977 ETOT(AU) -4.299173046450E+03 DETOT -6.89E-06 tst 7.13E-15 PX 5.21E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 224567.80 TCPU 224845.55 DIIS TEST: 0.34247E-09 AT SCF CYCLE 977 - DIIS ACTIVE - HISTORY: 876 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 224581.43 TCPU 224859.21 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 224582.50 TCPU 224860.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 224582.64 TCPU 224860.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 224746.57 TCPU 225024.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 224747.62 TCPU 225025.61 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 224750.94 TCPU 225028.94 CYC 978 ETOT(AU) -4.299173043577E+03 DETOT 2.87E-06 tst 7.21E-15 PX 3.66E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 224808.17 TCPU 225086.24 DIIS TEST: 0.34245E-09 AT SCF CYCLE 978 - DIIS ACTIVE - HISTORY: 877 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 224821.75 TCPU 225099.83 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 224822.49 TCPU 225100.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 224822.50 TCPU 225100.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 224971.23 TCPU 225249.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 224972.28 TCPU 225250.56 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 224975.59 TCPU 225253.87 CYC 979 ETOT(AU) -4.299173049892E+03 DETOT -6.31E-06 tst 6.92E-15 PX 1.27E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 225036.42 TCPU 225314.79 DIIS TEST: 0.34246E-09 AT SCF CYCLE 979 - DIIS ACTIVE - HISTORY: 878 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 225049.99 TCPU 225328.37 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 225050.73 TCPU 225329.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 225050.75 TCPU 225329.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 225235.49 TCPU 225514.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 225236.54 TCPU 225515.16 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 225239.87 TCPU 225518.50 CYC 980 ETOT(AU) -4.299173048987E+03 DETOT 9.05E-07 tst 6.86E-15 PX 1.61E-09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 225298.40 TCPU 225577.11 DIIS TEST: 0.34247E-09 AT SCF CYCLE 980 - DIIS ACTIVE - HISTORY: 879 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 225312.14 TCPU 225590.86 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 225312.91 TCPU 225591.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 225312.92 TCPU 225591.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 225481.70 TCPU 225760.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 225482.74 TCPU 225761.68 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 225486.08 TCPU 225765.02 CYC 981 ETOT(AU) -4.299173055370E+03 DETOT -6.38E-06 tst 7.11E-15 PX 6.98E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 225546.86 TCPU 225825.88 DIIS TEST: 0.34249E-09 AT SCF CYCLE 981 - DIIS ACTIVE - HISTORY: 880 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 225560.75 TCPU 225839.79 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.14E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 225561.49 TCPU 225840.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 225561.51 TCPU 225840.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 225729.17 TCPU 226008.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 225730.60 TCPU 226009.86 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 225734.56 TCPU 226013.83 CYC 982 ETOT(AU) -4.299173046452E+03 DETOT 8.92E-06 tst 9.24E-15 PX 1.20E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 225793.54 TCPU 226072.88 DIIS TEST: 0.34263E-09 AT SCF CYCLE 982 - DIIS ACTIVE - HISTORY: 881 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 225807.13 TCPU 226086.49 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 225807.92 TCPU 226087.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 225807.93 TCPU 226087.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 225963.36 TCPU 226242.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 225964.40 TCPU 226243.97 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 225967.73 TCPU 226247.30 CYC 983 ETOT(AU) -4.299173056617E+03 DETOT -1.02E-05 tst 7.66E-15 PX 4.64E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 226026.82 TCPU 226306.46 DIIS TEST: 0.34266E-09 AT SCF CYCLE 983 - DIIS ACTIVE - HISTORY: 882 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 226040.47 TCPU 226320.14 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 226041.28 TCPU 226320.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 226041.29 TCPU 226320.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 226191.82 TCPU 226471.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 226192.86 TCPU 226472.73 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 226196.20 TCPU 226476.07 CYC 984 ETOT(AU) -4.299173047427E+03 DETOT 9.19E-06 tst 7.61E-15 PX 1.40E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 226254.88 TCPU 226534.82 DIIS TEST: 0.34259E-09 AT SCF CYCLE 984 - DIIS ACTIVE - HISTORY: 883 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 226268.56 TCPU 226548.52 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 226269.71 TCPU 226549.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 226269.85 TCPU 226549.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 226490.19 TCPU 226770.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 226491.23 TCPU 226771.48 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 226494.51 TCPU 226774.77 CYC 985 ETOT(AU) -4.299173056377E+03 DETOT -8.95E-06 tst 6.52E-15 PX 8.06E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 226554.83 TCPU 226835.16 DIIS TEST: 0.34280E-09 AT SCF CYCLE 985 - DIIS ACTIVE - HISTORY: 884 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 226568.51 TCPU 226848.86 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 226569.29 TCPU 226849.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 226569.30 TCPU 226849.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 226753.66 TCPU 227034.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 226754.68 TCPU 227035.27 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 226757.81 TCPU 227038.41 CYC 986 ETOT(AU) -4.299173054267E+03 DETOT 2.11E-06 tst 6.64E-15 PX 7.48E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 226818.13 TCPU 227098.81 DIIS TEST: 0.34291E-09 AT SCF CYCLE 986 - DIIS ACTIVE - HISTORY: 885 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 226831.96 TCPU 227112.65 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 226833.14 TCPU 227113.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 226833.30 TCPU 227114.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 227011.86 TCPU 227292.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 227012.88 TCPU 227293.81 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 227016.06 TCPU 227296.99 CYC 987 ETOT(AU) -4.299173055956E+03 DETOT -1.69E-06 tst 7.04E-15 PX 6.58E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 227078.11 TCPU 227359.13 DIIS TEST: 0.34326E-09 AT SCF CYCLE 987 - DIIS ACTIVE - HISTORY: 886 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 227091.79 TCPU 227372.82 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 227092.55 TCPU 227373.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 227092.56 TCPU 227373.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 227278.32 TCPU 227559.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 227279.34 TCPU 227560.62 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 227282.47 TCPU 227563.75 CYC 988 ETOT(AU) -4.299173054867E+03 DETOT 1.09E-06 tst 6.93E-15 PX 9.16E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 227342.39 TCPU 227623.75 DIIS TEST: 0.34300E-09 AT SCF CYCLE 988 - DIIS ACTIVE - HISTORY: 887 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 227356.13 TCPU 227637.50 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 227356.89 TCPU 227638.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 227356.90 TCPU 227638.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 227524.72 TCPU 227806.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 227525.82 TCPU 227807.41 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 227534.32 TCPU 227815.93 CYC 989 ETOT(AU) -4.299173058286E+03 DETOT -3.42E-06 tst 1.15E-14 PX 1.61E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 227592.34 TCPU 227874.02 DIIS TEST: 0.34446E-09 AT SCF CYCLE 989 - DIIS ACTIVE - HISTORY: 888 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 227605.96 TCPU 227887.66 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 227607.27 TCPU 227888.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 227607.46 TCPU 227889.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 227807.06 TCPU 228089.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 227808.08 TCPU 228090.04 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 227811.22 TCPU 228093.18 CYC 990 ETOT(AU) -4.299173050534E+03 DETOT 7.75E-06 tst 1.17E-14 PX 8.00E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 227869.78 TCPU 228151.82 DIIS TEST: 0.34454E-09 AT SCF CYCLE 990 - DIIS ACTIVE - HISTORY: 888 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 227883.55 TCPU 228165.60 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 227884.28 TCPU 228166.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 227884.29 TCPU 228166.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 228170.78 TCPU 228453.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 228171.88 TCPU 228454.32 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 228181.47 TCPU 228463.91 CYC 991 ETOT(AU) -4.299173063482E+03 DETOT -1.29E-05 tst 1.10E-14 PX 1.69E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 228243.06 TCPU 228525.59 DIIS TEST: 0.34469E-09 AT SCF CYCLE 991 - DIIS ACTIVE - HISTORY: 889 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 228257.21 TCPU 228539.63 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 228257.98 TCPU 228540.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 228257.99 TCPU 228540.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 228412.40 TCPU 228695.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 228413.41 TCPU 228696.04 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 228416.49 TCPU 228699.12 CYC 992 ETOT(AU) -4.299173063292E+03 DETOT 1.90E-07 tst 1.24E-14 PX 1.12E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 228475.87 TCPU 228758.58 DIIS TEST: 0.34499E-09 AT SCF CYCLE 992 - DIIS ACTIVE - HISTORY: 890 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 228489.53 TCPU 228772.25 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 228490.28 TCPU 228773.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 228490.29 TCPU 228773.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 228752.56 TCPU 229035.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 228753.75 TCPU 229036.82 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 228763.31 TCPU 229046.38 CYC 993 ETOT(AU) -4.299173061613E+03 DETOT 1.68E-06 tst 1.66E-14 PX 1.81E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 228824.70 TCPU 229107.86 DIIS TEST: 0.34506E-09 AT SCF CYCLE 993 - DIIS ACTIVE - HISTORY: 891 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 228838.31 TCPU 229121.48 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 228839.10 TCPU 229122.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 228839.12 TCPU 229122.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 229123.06 TCPU 229406.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 229124.77 TCPU 229408.31 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 229154.13 TCPU 229437.71 CYC 994 ETOT(AU) -4.299173071087E+03 DETOT -9.47E-06 tst 1.56E-14 PX 7.59E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 229215.43 TCPU 229499.09 DIIS TEST: 0.34535E-09 AT SCF CYCLE 994 - DIIS ACTIVE - HISTORY: 892 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 229229.20 TCPU 229512.89 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 229230.44 TCPU 229514.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 229230.61 TCPU 229514.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 229806.88 TCPU 230091.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 229808.59 TCPU 230093.03 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 229838.94 TCPU 230123.42 CYC 995 ETOT(AU) -4.299173071671E+03 DETOT -5.83E-07 tst 2.02E-14 PX 5.25E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 229900.69 TCPU 230185.25 DIIS TEST: 0.34518E-09 AT SCF CYCLE 995 - DIIS ACTIVE - HISTORY: 893 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 229914.53 TCPU 230199.10 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 229915.76 TCPU 230200.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 229915.95 TCPU 230200.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 230169.47 TCPU 230454.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 230170.60 TCPU 230455.51 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 230173.97 TCPU 230458.88 CYC 996 ETOT(AU) -4.299173070067E+03 DETOT 1.60E-06 tst 1.05E-14 PX 1.98E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 230234.96 TCPU 230519.95 DIIS TEST: 0.34528E-09 AT SCF CYCLE 996 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 230248.82 TCPU 230533.83 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 230250.07 TCPU 230535.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 230250.26 TCPU 230535.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 230563.20 TCPU 230848.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 230564.94 TCPU 230850.36 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 230593.62 TCPU 230879.08 CYC 997 ETOT(AU) -4.299173067233E+03 DETOT 2.83E-06 tst 9.87E-15 PX 1.56E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 230653.43 TCPU 230938.96 DIIS TEST: 0.34539E-09 AT SCF CYCLE 997 - DIIS ACTIVE - HISTORY: 895 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 230667.05 TCPU 230952.60 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 230668.24 TCPU 230953.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 230668.40 TCPU 230953.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 231382.33 TCPU 231668.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 231383.93 TCPU 231670.42 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 231411.18 TCPU 231697.70 CYC 998 ETOT(AU) -4.299173070287E+03 DETOT -3.05E-06 tst 6.58E-15 PX 1.17E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 231470.16 TCPU 231756.76 DIIS TEST: 0.34531E-09 AT SCF CYCLE 998 - DIIS ACTIVE - HISTORY: 896 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 231483.92 TCPU 231770.53 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 231484.95 TCPU 231771.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 231485.04 TCPU 231771.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 232170.62 TCPU 232458.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 232171.72 TCPU 232459.23 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 232181.99 TCPU 232469.52 CYC 999 ETOT(AU) -4.299173071669E+03 DETOT -1.38E-06 tst 1.28E-14 PX 1.93E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 232242.96 TCPU 232530.56 DIIS TEST: 0.34523E-09 AT SCF CYCLE 999 - DIIS ACTIVE - HISTORY: 897 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 232256.63 TCPU 232544.25 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 232257.67 TCPU 232545.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 232257.83 TCPU 232545.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 232645.44 TCPU 232933.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 232646.49 TCPU 232934.62 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 232649.78 TCPU 232937.91 CYC1000 ETOT(AU) -4.299173060693E+03 DETOT 1.10E-05 tst 1.24E-14 PX 2.06E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 232709.81 TCPU 232998.03 DIIS TEST: 0.34501E-09 AT SCF CYCLE1000 - DIIS ACTIVE - HISTORY: 898 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 232723.72 TCPU 233011.95 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 232724.50 TCPU 233012.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 232724.51 TCPU 233012.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 232904.18 TCPU 233192.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 232905.22 TCPU 233193.69 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 232908.51 TCPU 233196.98 CYC1001 ETOT(AU) -4.299173065761E+03 DETOT -5.07E-06 tst 9.89E-15 PX 1.09E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 232968.80 TCPU 233257.35 DIIS TEST: 0.34520E-09 AT SCF CYCLE1001 - DIIS ACTIVE - HISTORY: 899 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 232982.51 TCPU 233271.08 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 232983.30 TCPU 233271.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 232983.31 TCPU 233271.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 233193.74 TCPU 233482.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 233194.79 TCPU 233483.63 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 233198.12 TCPU 233486.96 CYC1002 ETOT(AU) -4.299173069946E+03 DETOT -4.19E-06 tst 1.11E-14 PX 7.80E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 233256.21 TCPU 233545.13 DIIS TEST: 0.34584E-09 AT SCF CYCLE1002 - DIIS ACTIVE - HISTORY: 900 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 233269.93 TCPU 233558.87 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 233271.13 TCPU 233560.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 233271.28 TCPU 233560.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 233724.39 TCPU 234013.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 233725.44 TCPU 234014.97 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 233728.73 TCPU 234018.26 CYC1003 ETOT(AU) -4.299173069532E+03 DETOT 4.13E-07 tst 8.67E-15 PX 7.68E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 233788.03 TCPU 234077.64 DIIS TEST: 0.34608E-09 AT SCF CYCLE1003 - DIIS ACTIVE - HISTORY: 901 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 233801.71 TCPU 234091.34 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 233802.47 TCPU 234092.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 233802.49 TCPU 234092.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 233966.90 TCPU 234256.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 233967.95 TCPU 234257.80 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 233979.73 TCPU 234269.59 CYC1004 ETOT(AU) -4.299173073397E+03 DETOT -3.86E-06 tst 9.42E-15 PX 3.01E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 234039.50 TCPU 234329.43 DIIS TEST: 0.34661E-09 AT SCF CYCLE1004 - DIIS ACTIVE - HISTORY: 902 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 234053.22 TCPU 234343.16 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 234053.95 TCPU 234343.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 234053.96 TCPU 234343.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 234209.18 TCPU 234499.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 234210.23 TCPU 234500.37 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 234213.57 TCPU 234503.72 CYC1005 ETOT(AU) -4.299173072254E+03 DETOT 1.14E-06 tst 1.38E-14 PX 6.29E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 234274.45 TCPU 234564.68 DIIS TEST: 0.34650E-09 AT SCF CYCLE1005 - DIIS ACTIVE - HISTORY: 903 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 234288.43 TCPU 234578.67 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 234289.17 TCPU 234579.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 234289.19 TCPU 234579.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 234503.20 TCPU 234793.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 234504.25 TCPU 234794.77 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 234507.57 TCPU 234798.11 CYC1006 ETOT(AU) -4.299173075414E+03 DETOT -3.16E-06 tst 1.36E-14 PX 6.11E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 234565.24 TCPU 234855.84 DIIS TEST: 0.34570E-09 AT SCF CYCLE1006 - DIIS ACTIVE - HISTORY: 903 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 234579.49 TCPU 234870.11 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.42E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 234580.36 TCPU 234870.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 234580.37 TCPU 234871.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 234807.55 TCPU 235098.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 234808.59 TCPU 235099.51 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 234811.84 TCPU 235102.77 CYC1007 ETOT(AU) -4.299173071548E+03 DETOT 3.87E-06 tst 1.98E-14 PX 5.86E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 234871.86 TCPU 235162.87 DIIS TEST: 0.34564E-09 AT SCF CYCLE1007 - DIIS ACTIVE - HISTORY: 904 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 234886.11 TCPU 235177.13 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 234887.08 TCPU 235178.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 234887.10 TCPU 235178.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 235039.96 TCPU 235331.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 235040.98 TCPU 235332.21 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 235044.16 TCPU 235335.39 CYC1008 ETOT(AU) -4.299173083283E+03 DETOT -1.17E-05 tst 1.22E-14 PX 3.01E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 235101.55 TCPU 235392.85 DIIS TEST: 0.34589E-09 AT SCF CYCLE1008 - DIIS ACTIVE - HISTORY: 904 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 235115.48 TCPU 235406.80 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 235116.23 TCPU 235407.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 235116.25 TCPU 235407.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 235311.75 TCPU 235603.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 235312.86 TCPU 235604.44 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 235323.79 TCPU 235615.38 CYC1009 ETOT(AU) -4.299173079590E+03 DETOT 3.69E-06 tst 1.38E-14 PX 2.81E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 235386.91 TCPU 235678.59 DIIS TEST: 0.34631E-09 AT SCF CYCLE1009 - DIIS ACTIVE - HISTORY: 903 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 235401.13 TCPU 235692.82 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 235402.13 TCPU 235693.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 235402.21 TCPU 235693.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 235596.05 TCPU 235887.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 235597.08 TCPU 235889.02 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 235601.83 TCPU 235893.78 CYC1010 ETOT(AU) -4.299173093373E+03 DETOT -1.38E-05 tst 1.39E-14 PX 3.20E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 235660.93 TCPU 235952.96 DIIS TEST: 0.34692E-09 AT SCF CYCLE1010 - DIIS ACTIVE - HISTORY: 904 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 235674.67 TCPU 235966.71 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 235675.40 TCPU 235967.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 235675.46 TCPU 235967.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 235824.66 TCPU 236116.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 235825.68 TCPU 236117.87 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 235828.74 TCPU 236120.94 CYC1011 ETOT(AU) -4.299173092612E+03 DETOT 7.61E-07 tst 1.27E-14 PX 1.04E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 235890.85 TCPU 236183.13 DIIS TEST: 0.34749E-09 AT SCF CYCLE1011 - DIIS ACTIVE - HISTORY: 904 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 235904.47 TCPU 236196.76 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 235905.21 TCPU 236197.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 235905.22 TCPU 236197.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 236054.37 TCPU 236346.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 236055.38 TCPU 236347.88 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 236058.46 TCPU 236350.96 CYC1012 ETOT(AU) -4.299173097234E+03 DETOT -4.62E-06 tst 1.26E-14 PX 5.38E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 236118.91 TCPU 236411.49 DIIS TEST: 0.34710E-09 AT SCF CYCLE1012 - DIIS ACTIVE - HISTORY: 905 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 236132.85 TCPU 236425.44 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 236133.64 TCPU 236426.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 236133.65 TCPU 236426.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 236282.79 TCPU 236575.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 236283.82 TCPU 236576.61 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 236286.98 TCPU 236579.78 CYC1013 ETOT(AU) -4.299173097758E+03 DETOT -5.24E-07 tst 1.18E-14 PX 8.71E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 236351.03 TCPU 236643.91 DIIS TEST: 0.34675E-09 AT SCF CYCLE1013 - DIIS ACTIVE - HISTORY: 905 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 236364.78 TCPU 236657.68 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 236365.55 TCPU 236658.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 236365.56 TCPU 236658.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 236515.31 TCPU 236808.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 236516.36 TCPU 236809.45 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 236519.66 TCPU 236812.76 CYC1014 ETOT(AU) -4.299173095850E+03 DETOT 1.91E-06 tst 7.60E-15 PX 5.25E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 236581.74 TCPU 236874.92 DIIS TEST: 0.34632E-09 AT SCF CYCLE1014 - DIIS ACTIVE - HISTORY: 904 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 236595.36 TCPU 236888.56 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 236596.35 TCPU 236889.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 236596.36 TCPU 236889.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 236745.55 TCPU 237038.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 236746.59 TCPU 237039.98 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 236749.90 TCPU 237043.29 CYC1015 ETOT(AU) -4.299173095732E+03 DETOT 1.18E-07 tst 8.39E-15 PX 1.25E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 236819.05 TCPU 237112.54 DIIS TEST: 0.34644E-09 AT SCF CYCLE1015 - DIIS ACTIVE - HISTORY: 903 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 236832.66 TCPU 237126.17 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 236833.44 TCPU 237126.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 236833.45 TCPU 237126.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 236982.67 TCPU 237276.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 236983.72 TCPU 237277.27 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 236987.06 TCPU 237280.62 CYC1016 ETOT(AU) -4.299173094573E+03 DETOT 1.16E-06 tst 9.19E-15 PX 1.19E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 237050.38 TCPU 237344.02 DIIS TEST: 0.34633E-09 AT SCF CYCLE1016 - DIIS ACTIVE - HISTORY: 903 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 237065.15 TCPU 237358.12 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 237065.90 TCPU 237358.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 237065.92 TCPU 237358.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 237215.62 TCPU 237508.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 237216.66 TCPU 237509.76 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 237219.98 TCPU 237513.08 CYC1017 ETOT(AU) -4.299173088567E+03 DETOT 6.01E-06 tst 1.03E-14 PX 8.69E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 237288.89 TCPU 237582.08 DIIS TEST: 0.34636E-09 AT SCF CYCLE1017 - DIIS ACTIVE - HISTORY: 903 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 237302.88 TCPU 237596.00 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 237303.68 TCPU 237596.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 237303.70 TCPU 237596.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 237452.96 TCPU 237746.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 237454.01 TCPU 237747.32 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 237457.32 TCPU 237750.64 CYC1018 ETOT(AU) -4.299173089228E+03 DETOT -6.61E-07 tst 8.92E-15 PX 3.65E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 237521.08 TCPU 237814.48 DIIS TEST: 0.34611E-09 AT SCF CYCLE1018 - DIIS ACTIVE - HISTORY: 903 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 237534.76 TCPU 237828.17 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 237535.54 TCPU 237828.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 237535.55 TCPU 237828.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 237684.75 TCPU 237978.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 237685.79 TCPU 237979.40 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 237689.10 TCPU 237982.72 CYC1019 ETOT(AU) -4.299173089063E+03 DETOT 1.65E-07 tst 1.22E-14 PX 1.90E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 237753.00 TCPU 238046.70 DIIS TEST: 0.34628E-09 AT SCF CYCLE1019 - DIIS ACTIVE - HISTORY: 903 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 237766.72 TCPU 238060.44 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 237767.50 TCPU 238061.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 237767.51 TCPU 238061.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 237917.01 TCPU 238210.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 237918.06 TCPU 238211.98 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 237921.35 TCPU 238215.26 CYC1020 ETOT(AU) -4.299173101032E+03 DETOT -1.20E-05 tst 1.18E-14 PX 7.58E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 237985.65 TCPU 238279.65 DIIS TEST: 0.34659E-09 AT SCF CYCLE1020 - DIIS ACTIVE - HISTORY: 903 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 237999.38 TCPU 238293.40 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 238000.12 TCPU 238294.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 238000.13 TCPU 238294.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 238149.17 TCPU 238443.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 238150.21 TCPU 238444.42 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 238153.50 TCPU 238447.72 CYC1021 ETOT(AU) -4.299173088518E+03 DETOT 1.25E-05 tst 1.06E-14 PX 7.70E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 238215.40 TCPU 238509.70 DIIS TEST: 0.34660E-09 AT SCF CYCLE1021 - DIIS ACTIVE - HISTORY: 903 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 238229.07 TCPU 238523.38 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 238229.85 TCPU 238524.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 238229.86 TCPU 238524.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 238379.66 TCPU 238674.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 238380.70 TCPU 238675.21 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 238387.02 TCPU 238681.54 CYC1022 ETOT(AU) -4.299173092311E+03 DETOT -3.79E-06 tst 1.06E-14 PX 4.06E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 238449.37 TCPU 238743.97 DIIS TEST: 0.34815E-09 AT SCF CYCLE1022 - DIIS ACTIVE - HISTORY: 902 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 238463.14 TCPU 238757.75 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 238464.08 TCPU 238758.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 238464.17 TCPU 238758.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 238616.44 TCPU 238911.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 238617.49 TCPU 238912.31 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 238620.76 TCPU 238915.59 CYC1023 ETOT(AU) -4.299173092720E+03 DETOT -4.09E-07 tst 2.19E-14 PX 5.38E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 238683.74 TCPU 238978.65 DIIS TEST: 0.34833E-09 AT SCF CYCLE1023 - DIIS ACTIVE - HISTORY: 902 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 238697.65 TCPU 238992.58 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 238698.42 TCPU 238993.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 238698.43 TCPU 238993.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 238880.08 TCPU 239175.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 238881.14 TCPU 239176.30 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 238884.48 TCPU 239179.65 CYC1024 ETOT(AU) -4.299173092215E+03 DETOT 5.05E-07 tst 1.31E-14 PX 2.47E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 238946.41 TCPU 239241.66 DIIS TEST: 0.34997E-09 AT SCF CYCLE1024 - DIIS ACTIVE - HISTORY: 901 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 238960.38 TCPU 239255.64 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 238961.13 TCPU 239256.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 238961.14 TCPU 239256.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 239125.67 TCPU 239421.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 239126.78 TCPU 239422.26 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 239137.66 TCPU 239433.16 CYC1025 ETOT(AU) -4.299173102766E+03 DETOT -1.06E-05 tst 1.08E-14 PX 7.60E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 239199.87 TCPU 239495.44 DIIS TEST: 0.35026E-09 AT SCF CYCLE1025 - DIIS ACTIVE - HISTORY: 900 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 239213.63 TCPU 239509.22 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 239214.58 TCPU 239510.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 239214.66 TCPU 239510.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 239499.58 TCPU 239795.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 239500.63 TCPU 239796.60 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 239503.98 TCPU 239799.95 CYC1026 ETOT(AU) -4.299173096998E+03 DETOT 5.77E-06 tst 1.06E-14 PX 1.07E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 239565.57 TCPU 239861.63 DIIS TEST: 0.35087E-09 AT SCF CYCLE1026 - DIIS ACTIVE - HISTORY: 899 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 239579.34 TCPU 239875.41 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 3.13E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 239580.08 TCPU 239876.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 239580.09 TCPU 239876.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 239729.29 TCPU 240025.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 239730.35 TCPU 240026.61 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 239733.68 TCPU 240029.95 CYC1027 ETOT(AU) -4.299173098416E+03 DETOT -1.42E-06 tst 1.27E-14 PX 5.82E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 239795.11 TCPU 240091.46 DIIS TEST: 0.35098E-09 AT SCF CYCLE1027 - DIIS ACTIVE - HISTORY: 897 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 239808.88 TCPU 240105.25 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 239809.63 TCPU 240106.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 239809.64 TCPU 240106.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 239958.94 TCPU 240255.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 239959.99 TCPU 240256.55 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 239963.24 TCPU 240259.80 CYC1028 ETOT(AU) -4.299173097549E+03 DETOT 8.66E-07 tst 1.34E-14 PX 1.31E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 240021.49 TCPU 240318.13 DIIS TEST: 0.35121E-09 AT SCF CYCLE1028 - DIIS ACTIVE - HISTORY: 897 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 240035.35 TCPU 240332.01 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 3.13E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 240036.12 TCPU 240332.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 240036.14 TCPU 240332.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 240185.59 TCPU 240482.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 240186.64 TCPU 240483.50 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 240189.97 TCPU 240486.83 CYC1029 ETOT(AU) -4.299173100845E+03 DETOT -3.30E-06 tst 9.16E-15 PX 9.32E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 240252.11 TCPU 240549.05 DIIS TEST: 0.35081E-09 AT SCF CYCLE1029 - DIIS ACTIVE - HISTORY: 896 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 240265.76 TCPU 240562.72 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 240266.50 TCPU 240563.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 240266.52 TCPU 240563.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 240416.12 TCPU 240713.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 240417.16 TCPU 240714.32 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 240420.42 TCPU 240717.59 CYC1030 ETOT(AU) -4.299173099213E+03 DETOT 1.63E-06 tst 6.89E-15 PX 2.48E-09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 240480.64 TCPU 240777.88 DIIS TEST: 0.35088E-09 AT SCF CYCLE1030 - DIIS ACTIVE - HISTORY: 896 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 240494.39 TCPU 240791.65 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 240495.16 TCPU 240792.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 240495.18 TCPU 240792.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 240644.25 TCPU 240941.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 240645.28 TCPU 240942.74 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 240648.54 TCPU 240946.00 CYC1031 ETOT(AU) -4.299173098139E+03 DETOT 1.07E-06 tst 6.80E-15 PX 1.28E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 240713.87 TCPU 241011.42 DIIS TEST: 0.35083E-09 AT SCF CYCLE1031 - DIIS ACTIVE - HISTORY: 896 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 240727.57 TCPU 241025.12 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 240728.32 TCPU 241025.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 240728.34 TCPU 241025.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 240877.55 TCPU 241175.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 240878.61 TCPU 241176.35 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 240881.93 TCPU 241179.67 CYC1032 ETOT(AU) -4.299173097026E+03 DETOT 1.11E-06 tst 8.64E-15 PX 1.30E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 240948.58 TCPU 241246.41 DIIS TEST: 0.35072E-09 AT SCF CYCLE1032 - DIIS ACTIVE - HISTORY: 896 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 240962.27 TCPU 241260.12 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 240963.01 TCPU 241260.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 240963.02 TCPU 241260.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 241112.05 TCPU 241410.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 241113.09 TCPU 241411.13 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 241116.36 TCPU 241414.41 CYC1033 ETOT(AU) -4.299173100417E+03 DETOT -3.39E-06 tst 8.64E-15 PX 2.03E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 241183.65 TCPU 241481.79 DIIS TEST: 0.35097E-09 AT SCF CYCLE1033 - DIIS ACTIVE - HISTORY: 895 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 241197.42 TCPU 241495.58 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 241198.18 TCPU 241496.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 241198.19 TCPU 241496.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 241347.33 TCPU 241645.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 241348.37 TCPU 241646.72 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 241351.62 TCPU 241649.98 CYC1034 ETOT(AU) -4.299173097793E+03 DETOT 2.62E-06 tst 6.86E-15 PX 8.37E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 241415.24 TCPU 241713.68 DIIS TEST: 0.35192E-09 AT SCF CYCLE1034 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 241428.97 TCPU 241727.43 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 241429.72 TCPU 241728.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 241429.73 TCPU 241728.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 241578.88 TCPU 241877.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 241579.91 TCPU 241878.56 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 241583.22 TCPU 241881.88 CYC1035 ETOT(AU) -4.299173106271E+03 DETOT -8.48E-06 tst 6.89E-15 PX 4.05E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 241641.75 TCPU 241940.48 DIIS TEST: 0.35190E-09 AT SCF CYCLE1035 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 241655.59 TCPU 241954.34 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 241656.41 TCPU 241955.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 241656.42 TCPU 241955.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 241810.42 TCPU 242109.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 241811.46 TCPU 242110.41 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 241814.70 TCPU 242113.65 CYC1036 ETOT(AU) -4.299173099644E+03 DETOT 6.63E-06 tst 8.64E-15 PX 5.55E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 241878.68 TCPU 242177.72 DIIS TEST: 0.35196E-09 AT SCF CYCLE1036 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 241892.43 TCPU 242191.49 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.66E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 241893.24 TCPU 242192.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 241893.25 TCPU 242192.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 242047.32 TCPU 242346.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 242048.36 TCPU 242347.62 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 242051.60 TCPU 242350.86 CYC1037 ETOT(AU) -4.299173098695E+03 DETOT 9.50E-07 tst 1.03E-14 PX 1.09E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 242116.53 TCPU 242415.88 DIIS TEST: 0.35195E-09 AT SCF CYCLE1037 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 242130.31 TCPU 242429.67 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 242131.07 TCPU 242430.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 242131.08 TCPU 242430.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 242280.41 TCPU 242579.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 242281.44 TCPU 242581.00 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 242284.70 TCPU 242584.27 CYC1038 ETOT(AU) -4.299173093734E+03 DETOT 4.96E-06 tst 1.03E-14 PX 6.88E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 242347.20 TCPU 242646.84 DIIS TEST: 0.35342E-09 AT SCF CYCLE1038 - DIIS ACTIVE - HISTORY: 893 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 242361.20 TCPU 242660.86 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 242361.97 TCPU 242661.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 242361.99 TCPU 242661.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 242510.82 TCPU 242810.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 242512.02 TCPU 242811.88 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 242521.35 TCPU 242821.22 CYC1039 ETOT(AU) -4.299173095863E+03 DETOT -2.13E-06 tst 9.65E-15 PX 2.92E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 242586.59 TCPU 242886.55 DIIS TEST: 0.35359E-09 AT SCF CYCLE1039 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 242600.37 TCPU 242900.35 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 242601.24 TCPU 242901.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 242601.26 TCPU 242901.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 242750.84 TCPU 243051.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 242751.86 TCPU 243052.04 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 242755.15 TCPU 243055.33 CYC1040 ETOT(AU) -4.299173099593E+03 DETOT -3.73E-06 tst 8.92E-15 PX 6.54E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 242819.52 TCPU 243119.78 DIIS TEST: 0.35362E-09 AT SCF CYCLE1040 - DIIS ACTIVE - HISTORY: 893 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 242833.20 TCPU 243133.48 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 4.09E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 242833.96 TCPU 243134.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 242833.97 TCPU 243134.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 242985.64 TCPU 243286.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 242986.67 TCPU 243287.15 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 242989.96 TCPU 243290.44 CYC1041 ETOT(AU) -4.299173092123E+03 DETOT 7.47E-06 tst 7.78E-15 PX 3.44E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 243054.92 TCPU 243355.48 DIIS TEST: 0.35351E-09 AT SCF CYCLE1041 - DIIS ACTIVE - HISTORY: 893 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 243068.72 TCPU 243369.30 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 243069.48 TCPU 243370.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 243069.50 TCPU 243370.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 243219.00 TCPU 243519.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 243220.04 TCPU 243520.82 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 243223.39 TCPU 243524.17 CYC1042 ETOT(AU) -4.299173097711E+03 DETOT -5.59E-06 tst 1.05E-14 PX 1.99E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 243285.96 TCPU 243586.83 DIIS TEST: 0.35356E-09 AT SCF CYCLE1042 - DIIS ACTIVE - HISTORY: 893 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 243299.69 TCPU 243600.57 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 243300.46 TCPU 243601.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 243300.47 TCPU 243601.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 243449.77 TCPU 243750.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 243450.82 TCPU 243751.89 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 243454.14 TCPU 243755.22 CYC1043 ETOT(AU) -4.299173095282E+03 DETOT 2.43E-06 tst 9.04E-15 PX 2.86E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 243517.31 TCPU 243818.47 DIIS TEST: 0.35388E-09 AT SCF CYCLE1043 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 243531.14 TCPU 243832.32 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 8.53E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 243532.03 TCPU 243833.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 243532.04 TCPU 243833.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 243681.20 TCPU 243982.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 243682.26 TCPU 243983.64 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 243685.56 TCPU 243986.94 CYC1044 ETOT(AU) -4.299173092660E+03 DETOT 2.62E-06 tst 9.46E-15 PX 1.15E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 243746.91 TCPU 244048.37 DIIS TEST: 0.35372E-09 AT SCF CYCLE1044 - DIIS ACTIVE - HISTORY: 895 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 243760.79 TCPU 244062.27 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 243761.55 TCPU 244063.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 243761.56 TCPU 244063.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 243911.02 TCPU 244212.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 243912.05 TCPU 244213.73 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 243915.31 TCPU 244216.99 CYC1045 ETOT(AU) -4.299173090455E+03 DETOT 2.20E-06 tst 9.78E-15 PX 6.12E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 243976.35 TCPU 244278.11 DIIS TEST: 0.35392E-09 AT SCF CYCLE1045 - DIIS ACTIVE - HISTORY: 896 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 243989.98 TCPU 244291.76 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 243990.82 TCPU 244292.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 243990.83 TCPU 244292.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 244140.55 TCPU 244442.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 244141.60 TCPU 244443.58 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 244144.88 TCPU 244446.85 CYC1046 ETOT(AU) -4.299173099474E+03 DETOT -9.02E-06 tst 7.27E-15 PX 4.70E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 244204.65 TCPU 244506.70 DIIS TEST: 0.35395E-09 AT SCF CYCLE1046 - DIIS ACTIVE - HISTORY: 896 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 244218.56 TCPU 244520.63 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 244219.30 TCPU 244521.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 244219.31 TCPU 244521.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 244368.63 TCPU 244670.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 244369.65 TCPU 244671.92 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 244372.80 TCPU 244675.07 CYC1047 ETOT(AU) -4.299173086825E+03 DETOT 1.26E-05 tst 7.76E-15 PX 6.09E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 244432.66 TCPU 244735.01 DIIS TEST: 0.35414E-09 AT SCF CYCLE1047 - DIIS ACTIVE - HISTORY: 896 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 244446.44 TCPU 244748.81 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 244447.20 TCPU 244749.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 244447.21 TCPU 244749.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 244596.38 TCPU 244898.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 244597.40 TCPU 244899.97 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 244600.58 TCPU 244903.15 CYC1048 ETOT(AU) -4.299173091568E+03 DETOT -4.74E-06 tst 6.79E-15 PX 5.98E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 244664.19 TCPU 244966.84 DIIS TEST: 0.35412E-09 AT SCF CYCLE1048 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 244677.94 TCPU 244980.61 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 244678.68 TCPU 244981.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 244678.69 TCPU 244981.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 244827.85 TCPU 245130.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 244828.88 TCPU 245131.75 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 244831.95 TCPU 245134.82 CYC1049 ETOT(AU) -4.299173097251E+03 DETOT -5.68E-06 tst 7.04E-15 PX 1.57E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 244893.06 TCPU 245196.01 DIIS TEST: 0.35414E-09 AT SCF CYCLE1049 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 244906.93 TCPU 245209.90 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.42E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 244907.68 TCPU 245210.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 244907.69 TCPU 245210.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 245057.01 TCPU 245360.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 245058.07 TCPU 245361.23 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 245061.37 TCPU 245364.54 CYC1050 ETOT(AU) -4.299173097148E+03 DETOT 1.03E-07 tst 9.46E-15 PX 1.27E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 245121.77 TCPU 245425.02 DIIS TEST: 0.35424E-09 AT SCF CYCLE1050 - DIIS ACTIVE - HISTORY: 891 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 245135.58 TCPU 245438.84 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 245136.39 TCPU 245439.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 245136.40 TCPU 245439.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 245285.54 TCPU 245589.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 245286.57 TCPU 245590.03 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 245289.85 TCPU 245593.31 CYC1051 ETOT(AU) -4.299173098385E+03 DETOT -1.24E-06 tst 8.99E-15 PX 9.46E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 245351.19 TCPU 245654.74 DIIS TEST: 0.35359E-09 AT SCF CYCLE1051 - DIIS ACTIVE - HISTORY: 892 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 245365.20 TCPU 245668.76 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 245366.03 TCPU 245669.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 245366.04 TCPU 245669.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 245515.57 TCPU 245819.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 245516.61 TCPU 245820.37 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 245519.82 TCPU 245823.58 CYC1052 ETOT(AU) -4.299173098114E+03 DETOT 2.71E-07 tst 1.04E-14 PX 2.29E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 245578.25 TCPU 245882.09 DIIS TEST: 0.35426E-09 AT SCF CYCLE1052 - DIIS ACTIVE - HISTORY: 893 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 245592.02 TCPU 245895.87 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 245592.78 TCPU 245896.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 245592.79 TCPU 245896.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 245742.05 TCPU 246046.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 245743.10 TCPU 246047.15 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 245746.44 TCPU 246050.49 CYC1053 ETOT(AU) -4.299173095923E+03 DETOT 2.19E-06 tst 1.12E-14 PX 1.14E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 245806.85 TCPU 246110.98 DIIS TEST: 0.35421E-09 AT SCF CYCLE1053 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 245820.58 TCPU 246124.73 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 245821.34 TCPU 246125.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 245821.35 TCPU 246125.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 245971.13 TCPU 246275.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 245972.17 TCPU 246276.51 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 245975.45 TCPU 246279.81 CYC1054 ETOT(AU) -4.299173100999E+03 DETOT -5.08E-06 tst 9.87E-15 PX 2.49E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 246034.36 TCPU 246338.79 DIIS TEST: 0.35417E-09 AT SCF CYCLE1054 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 246048.23 TCPU 246352.68 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 246048.98 TCPU 246353.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 246048.99 TCPU 246353.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 246198.45 TCPU 246503.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 246199.50 TCPU 246504.14 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 246202.81 TCPU 246507.46 CYC1055 ETOT(AU) -4.299173095700E+03 DETOT 5.30E-06 tst 1.02E-14 PX 9.08E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 246264.04 TCPU 246568.77 DIIS TEST: 0.35420E-09 AT SCF CYCLE1055 - DIIS ACTIVE - HISTORY: 895 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 246277.85 TCPU 246582.59 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 246278.62 TCPU 246583.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 246278.64 TCPU 246583.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 246427.91 TCPU 246732.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 246428.96 TCPU 246733.90 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 246432.26 TCPU 246737.21 CYC1056 ETOT(AU) -4.299173097215E+03 DETOT -1.52E-06 tst 1.08E-14 PX 6.98E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 246492.74 TCPU 246797.77 DIIS TEST: 0.35408E-09 AT SCF CYCLE1056 - DIIS ACTIVE - HISTORY: 895 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 246506.50 TCPU 246811.54 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 246507.24 TCPU 246812.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 246507.25 TCPU 246812.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 246656.56 TCPU 246961.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 246657.60 TCPU 246962.84 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 246660.90 TCPU 246966.14 CYC1057 ETOT(AU) -4.299173099604E+03 DETOT -2.39E-06 tst 9.12E-15 PX 1.48E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 246723.06 TCPU 247028.38 DIIS TEST: 0.35369E-09 AT SCF CYCLE1057 - DIIS ACTIVE - HISTORY: 893 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 246736.77 TCPU 247042.11 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 246737.52 TCPU 247042.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 246737.53 TCPU 247042.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 246886.76 TCPU 247192.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 246887.81 TCPU 247193.34 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 246891.15 TCPU 247196.69 CYC1058 ETOT(AU) -4.299173094972E+03 DETOT 4.63E-06 tst 9.20E-15 PX 6.45E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 246953.06 TCPU 247258.68 DIIS TEST: 0.35372E-09 AT SCF CYCLE1058 - DIIS ACTIVE - HISTORY: 893 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 246966.87 TCPU 247272.51 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.42E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 246967.65 TCPU 247273.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 246967.67 TCPU 247273.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 247117.36 TCPU 247423.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 247118.39 TCPU 247424.23 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 247121.67 TCPU 247427.51 CYC1059 ETOT(AU) -4.299173095561E+03 DETOT -5.89E-07 tst 1.13E-14 PX 4.18E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 247185.75 TCPU 247491.67 DIIS TEST: 0.35331E-09 AT SCF CYCLE1059 - DIIS ACTIVE - HISTORY: 892 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 247199.46 TCPU 247505.40 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 247200.19 TCPU 247506.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 247200.20 TCPU 247506.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 247349.63 TCPU 247655.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 247350.66 TCPU 247656.80 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 247354.02 TCPU 247660.16 CYC1060 ETOT(AU) -4.299173096352E+03 DETOT -7.91E-07 tst 1.31E-14 PX 3.19E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 247416.75 TCPU 247722.98 DIIS TEST: 0.35336E-09 AT SCF CYCLE1060 - DIIS ACTIVE - HISTORY: 893 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 247430.65 TCPU 247736.89 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 247431.42 TCPU 247737.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 247431.43 TCPU 247737.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 247580.69 TCPU 247887.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 247581.73 TCPU 247888.16 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 247585.08 TCPU 247891.52 CYC1061 ETOT(AU) -4.299173098118E+03 DETOT -1.77E-06 tst 1.46E-14 PX 6.61E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 247651.23 TCPU 247957.76 DIIS TEST: 0.35360E-09 AT SCF CYCLE1061 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 247665.11 TCPU 247971.51 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 247665.85 TCPU 247972.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 247665.86 TCPU 247972.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 247815.47 TCPU 248122.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 247816.51 TCPU 248123.11 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 247819.77 TCPU 248126.37 CYC1062 ETOT(AU) -4.299173095517E+03 DETOT 2.60E-06 tst 1.26E-14 PX 4.38E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 247884.00 TCPU 248190.69 DIIS TEST: 0.35362E-09 AT SCF CYCLE1062 - DIIS ACTIVE - HISTORY: 895 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 247897.82 TCPU 248204.53 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 247898.57 TCPU 248205.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 247898.58 TCPU 248205.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 248046.78 TCPU 248353.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 248047.80 TCPU 248354.70 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 248050.98 TCPU 248357.89 CYC1063 ETOT(AU) -4.299173100188E+03 DETOT -4.67E-06 tst 7.08E-15 PX 3.99E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 248125.18 TCPU 248432.18 DIIS TEST: 0.35360E-09 AT SCF CYCLE1063 - DIIS ACTIVE - HISTORY: 895 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 248139.19 TCPU 248446.21 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 248139.97 TCPU 248446.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 248139.98 TCPU 248447.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 248291.52 TCPU 248598.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 248292.57 TCPU 248599.79 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 248298.12 TCPU 248605.34 CYC1064 ETOT(AU) -4.299173102801E+03 DETOT -2.61E-06 tst 7.50E-15 PX 8.15E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 248361.76 TCPU 248669.06 DIIS TEST: 0.35341E-09 AT SCF CYCLE1064 - DIIS ACTIVE - HISTORY: 893 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 248375.67 TCPU 248683.00 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 248376.44 TCPU 248683.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 248376.45 TCPU 248683.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 248545.26 TCPU 248852.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 248546.37 TCPU 248853.92 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 248549.76 TCPU 248857.31 CYC1065 ETOT(AU) -4.299173102643E+03 DETOT 1.58E-07 tst 7.79E-15 PX 4.98E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 248616.89 TCPU 248924.53 DIIS TEST: 0.35345E-09 AT SCF CYCLE1065 - DIIS ACTIVE - HISTORY: 893 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 248630.80 TCPU 248938.45 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 248631.55 TCPU 248939.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 248631.56 TCPU 248939.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 248805.26 TCPU 249113.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 248806.31 TCPU 249114.19 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 248809.86 TCPU 249117.74 CYC1066 ETOT(AU) -4.299173106393E+03 DETOT -3.75E-06 tst 8.01E-15 PX 5.31E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 248874.59 TCPU 249182.56 DIIS TEST: 0.35346E-09 AT SCF CYCLE1066 - DIIS ACTIVE - HISTORY: 893 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 248888.50 TCPU 249196.49 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 8.53E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 248889.32 TCPU 249197.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 248889.34 TCPU 249197.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 249064.54 TCPU 249372.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 249065.58 TCPU 249373.80 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 249069.10 TCPU 249377.33 CYC1067 ETOT(AU) -4.299173102582E+03 DETOT 3.81E-06 tst 6.16E-15 PX 8.38E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 249132.15 TCPU 249440.46 DIIS TEST: 0.35350E-09 AT SCF CYCLE1067 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 249146.01 TCPU 249454.33 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 249146.79 TCPU 249455.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 249146.80 TCPU 249455.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 249324.72 TCPU 249633.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 249325.78 TCPU 249634.33 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 249329.48 TCPU 249638.03 CYC1068 ETOT(AU) -4.299173097089E+03 DETOT 5.49E-06 tst 6.01E-15 PX 3.80E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 249392.67 TCPU 249701.31 DIIS TEST: 0.35335E-09 AT SCF CYCLE1068 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 249406.67 TCPU 249715.32 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 249407.43 TCPU 249716.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 249407.45 TCPU 249716.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 249582.37 TCPU 249891.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 249583.43 TCPU 249892.31 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 249587.22 TCPU 249896.11 CYC1069 ETOT(AU) -4.299173102286E+03 DETOT -5.20E-06 tst 7.26E-15 PX 4.28E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 249650.80 TCPU 249959.77 DIIS TEST: 0.35319E-09 AT SCF CYCLE1069 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 249664.72 TCPU 249973.71 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 249665.49 TCPU 249974.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 249665.50 TCPU 249974.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 249843.16 TCPU 250152.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 249844.22 TCPU 250153.45 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 249847.71 TCPU 250156.94 CYC1070 ETOT(AU) -4.299173099790E+03 DETOT 2.50E-06 tst 7.31E-15 PX 5.75E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 249910.60 TCPU 250219.91 DIIS TEST: 0.35313E-09 AT SCF CYCLE1070 - DIIS ACTIVE - HISTORY: 895 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 249924.48 TCPU 250233.81 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 249925.23 TCPU 250234.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 249925.25 TCPU 250234.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 250098.19 TCPU 250407.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 250099.25 TCPU 250408.81 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 250102.93 TCPU 250412.49 CYC1071 ETOT(AU) -4.299173098288E+03 DETOT 1.50E-06 tst 8.38E-15 PX 2.59E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 250165.08 TCPU 250474.72 DIIS TEST: 0.35289E-09 AT SCF CYCLE1071 - DIIS ACTIVE - HISTORY: 895 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 250178.96 TCPU 250488.63 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 1.14E-13;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 250179.73 TCPU 250489.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 250179.74 TCPU 250489.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 250349.05 TCPU 250658.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 250350.10 TCPU 250659.98 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 250353.52 TCPU 250663.40 CYC1072 ETOT(AU) -4.299173107385E+03 DETOT -9.10E-06 tst 1.10E-14 PX 1.69E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 250417.41 TCPU 250727.38 DIIS TEST: 0.35289E-09 AT SCF CYCLE1072 - DIIS ACTIVE - HISTORY: 895 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 250431.76 TCPU 250741.75 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 250432.51 TCPU 250742.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 250432.53 TCPU 250742.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 250600.67 TCPU 250910.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 250601.72 TCPU 250911.93 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 250605.14 TCPU 250915.36 CYC1073 ETOT(AU) -4.299173100685E+03 DETOT 6.70E-06 tst 1.29E-14 PX 1.28E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 250671.23 TCPU 250981.53 DIIS TEST: 0.35262E-09 AT SCF CYCLE1073 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 250685.19 TCPU 250995.51 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 250685.95 TCPU 250996.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 250685.96 TCPU 250996.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 250859.27 TCPU 251169.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 250860.34 TCPU 251170.88 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 250863.96 TCPU 251174.51 CYC1074 ETOT(AU) -4.299173091564E+03 DETOT 9.12E-06 tst 1.04E-14 PX 6.02E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 250930.08 TCPU 251240.71 DIIS TEST: 0.35241E-09 AT SCF CYCLE1074 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 250944.10 TCPU 251254.75 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 250944.85 TCPU 251255.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 250944.87 TCPU 251255.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 251110.60 TCPU 251421.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 251111.64 TCPU 251422.51 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 251114.99 TCPU 251425.86 CYC1075 ETOT(AU) -4.299173097381E+03 DETOT -5.82E-06 tst 6.86E-15 PX 1.47E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 251183.80 TCPU 251494.76 DIIS TEST: 0.35244E-09 AT SCF CYCLE1075 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 251197.68 TCPU 251508.66 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 251198.55 TCPU 251509.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 251198.56 TCPU 251509.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 251363.70 TCPU 251674.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 251364.76 TCPU 251675.96 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 251368.12 TCPU 251679.32 CYC1076 ETOT(AU) -4.299173097829E+03 DETOT -4.48E-07 tst 7.15E-15 PX 1.10E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 251432.60 TCPU 251743.88 DIIS TEST: 0.35241E-09 AT SCF CYCLE1076 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 251446.66 TCPU 251757.96 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 251447.42 TCPU 251758.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 251447.44 TCPU 251758.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 251616.89 TCPU 251928.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 251617.94 TCPU 251929.47 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 251621.36 TCPU 251932.89 CYC1077 ETOT(AU) -4.299173103858E+03 DETOT -6.03E-06 tst 6.81E-15 PX 3.49E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 251692.76 TCPU 252004.39 DIIS TEST: 0.35210E-09 AT SCF CYCLE1077 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 251706.76 TCPU 252018.40 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 251707.94 TCPU 252019.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 251708.11 TCPU 252019.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 251928.58 TCPU 252240.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 251929.63 TCPU 252241.57 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 251933.40 TCPU 252245.34 CYC1078 ETOT(AU) -4.299173104806E+03 DETOT -9.48E-07 tst 9.06E-15 PX 2.90E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 251997.71 TCPU 252309.73 DIIS TEST: 0.35208E-09 AT SCF CYCLE1078 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 252011.67 TCPU 252323.71 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 252012.45 TCPU 252324.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 252012.47 TCPU 252324.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 252188.68 TCPU 252500.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 252189.73 TCPU 252502.00 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 252193.63 TCPU 252505.90 CYC1079 ETOT(AU) -4.299173101583E+03 DETOT 3.22E-06 tst 1.02E-14 PX 1.00E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 252259.46 TCPU 252571.82 DIIS TEST: 0.35201E-09 AT SCF CYCLE1079 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 252273.41 TCPU 252585.78 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 252274.17 TCPU 252586.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 252274.19 TCPU 252586.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 252442.35 TCPU 252754.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 252443.86 TCPU 252756.46 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 252449.22 TCPU 252761.82 CYC1080 ETOT(AU) -4.299173093082E+03 DETOT 8.50E-06 tst 9.49E-15 PX 4.27E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 252514.22 TCPU 252826.91 DIIS TEST: 0.35198E-09 AT SCF CYCLE1080 - DIIS ACTIVE - HISTORY: 895 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 252528.14 TCPU 252840.84 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 9.24E-12;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 252528.90 TCPU 252841.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 252528.91 TCPU 252841.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 252717.47 TCPU 253030.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 252718.54 TCPU 253031.49 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 252721.90 TCPU 253034.86 CYC1081 ETOT(AU) -4.299173098961E+03 DETOT -5.88E-06 tst 9.33E-15 PX 5.99E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 252788.76 TCPU 253101.81 DIIS TEST: 0.35196E-09 AT SCF CYCLE1081 - DIIS ACTIVE - HISTORY: 895 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 252802.62 TCPU 253115.69 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 3.74E-10;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 252803.47 TCPU 253116.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 252803.57 TCPU 253116.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 252968.78 TCPU 253281.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 252969.82 TCPU 253283.02 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 252973.35 TCPU 253286.55 CYC1082 ETOT(AU) -4.299173098972E+03 DETOT -1.04E-08 tst 9.39E-15 PX 1.23E-08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 253042.03 TCPU 253355.32 DIIS TEST: 0.35197E-09 AT SCF CYCLE1082 - DIIS ACTIVE - HISTORY: 895 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 253056.05 TCPU 253369.36 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 253056.82 TCPU 253370.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 253056.83 TCPU 253370.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 253226.43 TCPU 253539.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 253227.49 TCPU 253541.02 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 253231.11 TCPU 253544.64 CYC1083 ETOT(AU) -4.299173099906E+03 DETOT -9.34E-07 tst 9.37E-15 PX 5.47E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 253301.26 TCPU 253614.89 DIIS TEST: 0.35221E-09 AT SCF CYCLE1083 - DIIS ACTIVE - HISTORY: 896 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 253315.26 TCPU 253628.91 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 253316.13 TCPU 253629.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 253316.15 TCPU 253629.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 253486.39 TCPU 253800.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 253487.46 TCPU 253801.33 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 253490.89 TCPU 253804.77 CYC1084 ETOT(AU) -4.299173099248E+03 DETOT 6.57E-07 tst 1.03E-14 PX 6.91E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 253555.45 TCPU 253869.41 DIIS TEST: 0.35229E-09 AT SCF CYCLE1084 - DIIS ACTIVE - HISTORY: 896 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 253569.49 TCPU 253883.46 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 253570.25 TCPU 253884.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 253570.26 TCPU 253884.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 253745.38 TCPU 254059.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 253746.43 TCPU 254060.64 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 253750.08 TCPU 254064.29 CYC1085 ETOT(AU) -4.299173098362E+03 DETOT 8.86E-07 tst 7.14E-15 PX 6.30E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 253819.92 TCPU 254134.22 DIIS TEST: 0.35305E-09 AT SCF CYCLE1085 - DIIS ACTIVE - HISTORY: 896 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 253833.93 TCPU 254148.25 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 8.53E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 253834.68 TCPU 254149.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 253834.69 TCPU 254149.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 254000.96 TCPU 254315.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 254002.02 TCPU 254316.56 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 254005.45 TCPU 254319.99 CYC1086 ETOT(AU) -4.299173095689E+03 DETOT 2.67E-06 tst 6.49E-15 PX 2.13E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 254070.33 TCPU 254384.95 DIIS TEST: 0.35322E-09 AT SCF CYCLE1086 - DIIS ACTIVE - HISTORY: 896 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 254084.41 TCPU 254399.05 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 254085.20 TCPU 254399.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 254085.21 TCPU 254399.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 254246.10 TCPU 254560.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 254247.15 TCPU 254562.01 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 254250.51 TCPU 254565.37 CYC1087 ETOT(AU) -4.299173095289E+03 DETOT 4.00E-07 tst 6.32E-15 PX 5.81E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 254317.98 TCPU 254632.92 DIIS TEST: 0.35291E-09 AT SCF CYCLE1087 - DIIS ACTIVE - HISTORY: 896 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 254331.95 TCPU 254646.92 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 254332.73 TCPU 254647.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 254332.74 TCPU 254647.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 254501.11 TCPU 254816.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 254502.17 TCPU 254817.35 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 254505.79 TCPU 254820.97 CYC1088 ETOT(AU) -4.299173103716E+03 DETOT -8.43E-06 tst 6.04E-15 PX 2.83E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 254576.43 TCPU 254891.71 DIIS TEST: 0.35298E-09 AT SCF CYCLE1088 - DIIS ACTIVE - HISTORY: 896 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 254590.48 TCPU 254905.78 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 254591.28 TCPU 254906.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 254591.29 TCPU 254906.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 254761.30 TCPU 255076.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 254762.35 TCPU 255077.87 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 254765.87 TCPU 255081.40 CYC1089 ETOT(AU) -4.299173102121E+03 DETOT 1.60E-06 tst 6.50E-15 PX 1.99E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 254833.51 TCPU 255149.12 DIIS TEST: 0.35298E-09 AT SCF CYCLE1089 - DIIS ACTIVE - HISTORY: 896 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 254847.42 TCPU 255163.06 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 254848.23 TCPU 255163.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 254848.25 TCPU 255163.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 255016.10 TCPU 255331.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 255017.14 TCPU 255332.99 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 255020.55 TCPU 255336.41 CYC1090 ETOT(AU) -4.299173098320E+03 DETOT 3.80E-06 tst 8.43E-15 PX 7.20E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 255088.04 TCPU 255403.99 DIIS TEST: 0.35315E-09 AT SCF CYCLE1090 - DIIS ACTIVE - HISTORY: 896 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 255102.02 TCPU 255417.99 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 255102.79 TCPU 255418.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 255102.80 TCPU 255418.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 255260.84 TCPU 255577.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 255261.90 TCPU 255578.07 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 255265.26 TCPU 255581.43 CYC1091 ETOT(AU) -4.299173104107E+03 DETOT -5.79E-06 tst 8.66E-15 PX 8.22E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 255333.08 TCPU 255649.34 DIIS TEST: 0.35310E-09 AT SCF CYCLE1091 - DIIS ACTIVE - HISTORY: 895 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 255347.82 TCPU 255664.10 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 255348.57 TCPU 255664.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 255348.59 TCPU 255664.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 255511.43 TCPU 255827.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 255512.48 TCPU 255828.98 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 255515.91 TCPU 255832.41 CYC1092 ETOT(AU) -4.299173102308E+03 DETOT 1.80E-06 tst 9.10E-15 PX 7.09E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 255593.27 TCPU 255909.87 DIIS TEST: 0.35368E-09 AT SCF CYCLE1092 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 255607.34 TCPU 255923.96 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 255608.11 TCPU 255924.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 255608.12 TCPU 255924.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 255768.55 TCPU 256085.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 255769.60 TCPU 256086.43 NUMERICALLY INTEGRATED DENSITY 363.9997038448 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 255772.99 TCPU 256089.82 CYC1093 ETOT(AU) -4.299173105320E+03 DETOT -3.01E-06 tst 8.05E-15 PX 9.05E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 255838.64 TCPU 256155.56 DIIS TEST: 0.35382E-09 AT SCF CYCLE1093 - DIIS ACTIVE - HISTORY: 894 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 255852.50 TCPU 256169.43 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 255853.29 TCPU 256170.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 255853.31 TCPU 256170.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 256013.91 TCPU 256331.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 256014.95 TCPU 256332.10 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 256018.35 TCPU 256335.50 CYC1094 ETOT(AU) -4.299173105187E+03 DETOT 1.32E-07 tst 7.77E-15 PX 2.69E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 256087.15 TCPU 256404.39 DIIS TEST: 0.35378E-09 AT SCF CYCLE1094 - DIIS ACTIVE - HISTORY: 893 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 256101.09 TCPU 256418.35 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 256101.87 TCPU 256419.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 256101.88 TCPU 256419.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 256263.52 TCPU 256580.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 256264.56 TCPU 256582.03 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 256268.00 TCPU 256585.47 CYC1095 ETOT(AU) -4.299173110426E+03 DETOT -5.24E-06 tst 8.10E-15 PX 1.21E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 256347.85 TCPU 256665.43 DIIS TEST: 0.35390E-09 AT SCF CYCLE1095 - DIIS ACTIVE - HISTORY: 893 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 256361.80 TCPU 256679.40 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 256362.59 TCPU 256680.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 256362.60 TCPU 256680.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 256525.17 TCPU 256842.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 256526.22 TCPU 256844.03 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 256529.51 TCPU 256847.33 CYC1096 ETOT(AU) -4.299173096168E+03 DETOT 1.43E-05 tst 8.41E-15 PX 4.66E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 256594.94 TCPU 256912.84 DIIS TEST: 0.35387E-09 AT SCF CYCLE1096 - DIIS ACTIVE - HISTORY: 891 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 256608.93 TCPU 256926.85 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 256609.68 TCPU 256927.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 256609.69 TCPU 256927.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 256771.14 TCPU 257089.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 256772.18 TCPU 257090.31 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 256775.53 TCPU 257093.67 CYC1097 ETOT(AU) -4.299173096826E+03 DETOT -6.58E-07 tst 9.98E-15 PX 4.30E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 256843.65 TCPU 257161.87 DIIS TEST: 0.35380E-09 AT SCF CYCLE1097 - DIIS ACTIVE - HISTORY: 890 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 256857.81 TCPU 257176.05 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 256858.57 TCPU 257176.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 256858.58 TCPU 257176.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 257017.14 TCPU 257335.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 257018.18 TCPU 257336.63 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 257021.50 TCPU 257339.95 CYC1098 ETOT(AU) -4.299173104094E+03 DETOT -7.27E-06 tst 8.24E-15 PX 1.19E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 257084.16 TCPU 257402.69 DIIS TEST: 0.35363E-09 AT SCF CYCLE1098 - DIIS ACTIVE - HISTORY: 890 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 257098.04 TCPU 257416.59 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 257098.79 TCPU 257417.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 257098.80 TCPU 257417.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 257257.68 TCPU 257576.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 257258.73 TCPU 257577.49 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 257262.08 TCPU 257580.84 CYC1099 ETOT(AU) -4.299173108268E+03 DETOT -4.17E-06 tst 7.87E-15 PX 3.03E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 257330.18 TCPU 257649.03 DIIS TEST: 0.35366E-09 AT SCF CYCLE1099 - DIIS ACTIVE - HISTORY: 890 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 257344.04 TCPU 257662.91 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 5.68E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 257344.86 TCPU 257663.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 257344.88 TCPU 257663.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 257505.60 TCPU 257824.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 257506.65 TCPU 257825.73 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 257510.00 TCPU 257829.08 CYC1100 ETOT(AU) -4.299173099945E+03 DETOT 8.32E-06 tst 8.35E-15 PX 1.79E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 257578.59 TCPU 257897.76 DIIS TEST: 0.35370E-09 AT SCF CYCLE1100 - DIIS ACTIVE - HISTORY: 889 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 257592.56 TCPU 257911.76 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 257593.32 TCPU 257912.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 257593.33 TCPU 257912.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 257753.63 TCPU 258073.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 257754.68 TCPU 258074.08 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 257758.04 TCPU 258077.45 CYC1101 ETOT(AU) -4.299173095484E+03 DETOT 4.46E-06 tst 8.36E-15 PX 3.18E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 257825.12 TCPU 258144.61 DIIS TEST: 0.35375E-09 AT SCF CYCLE1101 - DIIS ACTIVE - HISTORY: 889 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 257839.01 TCPU 258158.49 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 257839.76 TCPU 258159.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 257839.77 TCPU 258159.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 258001.67 TCPU 258321.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 258002.73 TCPU 258322.43 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 258006.27 TCPU 258325.97 CYC1102 ETOT(AU) -4.299173105349E+03 DETOT -9.87E-06 tst 7.88E-15 PX 3.64E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 258072.13 TCPU 258391.92 DIIS TEST: 0.35370E-09 AT SCF CYCLE1102 - DIIS ACTIVE - HISTORY: 890 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 258086.21 TCPU 258406.02 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 258086.97 TCPU 258406.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 258086.98 TCPU 258406.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 258251.55 TCPU 258571.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 258252.60 TCPU 258572.62 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 258256.13 TCPU 258576.16 CYC1103 ETOT(AU) -4.299173097074E+03 DETOT 8.28E-06 tst 8.05E-15 PX 2.35E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 258324.62 TCPU 258644.73 DIIS TEST: 0.35373E-09 AT SCF CYCLE1103 - DIIS ACTIVE - HISTORY: 890 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 258338.56 TCPU 258658.69 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 2.84E-14;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 258339.91 TCPU 258660.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 258340.08 TCPU 258660.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 258527.87 TCPU 258848.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 258528.93 TCPU 258849.30 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 258532.36 TCPU 258852.74 CYC1104 ETOT(AU) -4.299173095708E+03 DETOT 1.37E-06 tst 1.04E-14 PX 2.50E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 258596.61 TCPU 258917.08 DIIS TEST: 0.35376E-09 AT SCF CYCLE1104 - DIIS ACTIVE - HISTORY: 890 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 258610.57 TCPU 258931.05 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 258611.33 TCPU 258931.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 258611.35 TCPU 258931.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 258772.18 TCPU 259092.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 258773.23 TCPU 259093.92 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 258776.66 TCPU 259097.36 CYC1105 ETOT(AU) -4.299173103404E+03 DETOT -7.70E-06 tst 1.10E-14 PX 5.36E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 258845.62 TCPU 259166.41 DIIS TEST: 0.35363E-09 AT SCF CYCLE1105 - DIIS ACTIVE - HISTORY: 890 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 258859.66 TCPU 259180.47 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 258860.40 TCPU 259181.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 258860.42 TCPU 259181.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 259020.27 TCPU 259341.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 259021.35 TCPU 259342.37 NUMERICALLY INTEGRATED DENSITY 363.9997038447 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 259024.74 TCPU 259345.76 CYC1106 ETOT(AU) -4.299173107919E+03 DETOT -4.51E-06 tst 9.47E-15 PX 3.28E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 259089.75 TCPU 259410.85 DIIS TEST: 0.35377E-09 AT SCF CYCLE1106 - DIIS ACTIVE - HISTORY: 889 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 259103.70 TCPU 259424.83 POSSIBLY CONDUCTING STATE - EFERMI(AU) -3.7502990E-01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 259104.46 TCPU 259425.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 259104.47 TCPU 259425.60