*************************** * C O M P U T A T I O N * *************************** =================================================== Numerical Integration : Atomic Polyhedra (Te Velde) *** (parameters, tests) *** =================================================== General Accuracy Parameter : 6.00 Sphere too large: 0.5386498237 min. distance : -0.8369429954 ******************************************************************************* ADF EXIT called SPHERE TOO LARGE. RPNTPO ******************************************************************************* ******************************************************************************* A D F E X I T pp info: terminating timer Genp.genpt2 p pp info: terminating timer Genp.points p pp info: terminating timer Genp.geopnt p pp info: terminating timer Genp.Rpnt.rpntpo p pp info: terminating timer Genp.Rpnt.rpntpo pp info: terminating timer Genp.geopnt pp info: terminating timer Genp.points pp info: terminating timer Genp.genpt2 SPHERE TOO LARGE. RPNTPO Current Execution Stack has 4 elements Last to be Executed : ADF Stack of Active SubPrograms: ---------------------------- GEOPNT GENPT AMOL ADF ================= Timing Statistics ================= Total Used : CPU= 679.40 System= 21.78 Elapsed= 762.51 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 INIT ................ 0.10 0.01 0.05 0.25 0.31 0.04 1 GEOMET ................ 0.15 0.02 0.12 0.54 0.44 0.06 1 FRAGM ................ 1.57 0.23 0.10 0.47 2.13 0.28 1 INPUTA ................ 0.07 0.01 0.01 0.04 0.15 0.02 1 MAINSY ................ 0.05 0.01 0.01 0.02 0.07 0.01 1 SYMFIT ................ 0.73 0.11 0.04 0.20 0.77 0.10 1 CORORT ................ 1.32 0.19 0.00 0.01 1.34 0.18 1 SYMORB ................ 6.60 0.97 0.09 0.40 6.73 0.88 1 FITINT ................ 505.59 74.42 19.90 91.37 583.83 76.57 1 CLSMAT ................ 11.09 1.63 0.13 0.58 11.43 1.50 1 ORTHON ................ 116.22 17.11 0.62 2.86 116.95 15.34 1 ATDEN ................ 0.50 0.07 0.03 0.15 0.57 0.07 1 CRTP12 ................ 0.89 0.13 0.07 0.34 1.11 0.15 1 ETALOW ................ 1.00 0.15 0.12 0.53 1.16 0.15 1 EXIT PROCEDURE ......... 33.52 4.93 0.48 2.22 35.52 4.66 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) 7 SEQ BINA LOCAL NORMAL $UNKNOWN 8 SEQ BINA LOCAL NORMAL $UNKNOWN 9 SEQ FORM LOCAL NORMAL TAPE27 10 SEQ BINA LOCAL NORMAL $UNKNOWN 11 SEQ FORM LOCAL NORMAL AMOLINPUT Buffered I/O statistics ======================= Memory available: 8388608 Number of records fitting in memory: 2028 Input : 9.9% of 1309005 *4k bytes Output: 72.7% of 281930 *4k bytes Records from serial files evicted: 199488 others evicted: 8590 Hash table lookups: 4498316 with 2416076 conflicts ( 53.71%) Workspace Manager statistics ============================ Allocate : 424 Delocate : 138 Relocate : 105 Extend : 4 Find : 81 Available : 3 Check : 3 Hide : 4 Freeze : 4 Print : 1 ===> WARNING: not all arrays were delocated Currently Allocated Arrays: =========================== INTEGERS: Marker : 23456789 No. Size Start (Overwritten Markers) Name ------------------------------------------------------------------ 28 5 135681 LSPHER 29 6 135688 INDX 30 0 135696 IIQTYP 31 50000 165411 IWORK Total used: 0Mb 195kb 504bytes REALS: Marker : 2.34567890 No. Size Start (Overwritten Markers) Name ------------------------------------------------------------------ 16 3980 1211538 FITCHARGES 17 5 1215520 RSPHER 18 52 1215527 QQQ 19 156 1215581 XYZ 20 0 1215739 QPTYP 21 100000 1215741 RWORK 22 2187 1315743 CELL 23 18432 1317932 OPER 24 6144 2626120 TRANSL 25 156 1336366 XYZATM 26 5 1336524 QTYP 27 5 1336531 RSPHER 28 250 1336538 ALFLOW 29 250 1336790 ALFHIGH Total used: 1Mb 4kb 648bytes *************************************************************************************************** (LOGFILE) <15:28:46> ADF 2000.02 RunTime: Oct03-2002 15:28:46 <15:28:46> opt Bi(Hsal)(sal)(phen) C1 bIV <15:28:46> RunType : SINGLE POINT <15:28:46> Net Charge: 0 (Nuclei minus Electrons) <15:28:46> Symmetry : NOSYM <15:28:46> >>>> FRAGM <15:28:49> >>>> CORORT <15:28:57> >>>> FITINT <15:38:41> >>>> CLSMAT <15:38:53> >>>> ORTHON <15:40:50> >>>> CRTP12 <15:40:52> >>>> GENPT <15:40:53> Acc.Num.Int.= 6.000 <15:41:27> SPHERE TOO LARGE. RPNTPO <15:41:28> WARNING: not all scratch files were closed <15:41:28> END