Running on host PC ****************************************************** * Firefly version 8.1.0, build number 9035 * * Compiled on Wednesday, 20-08-2014, 22:54:52 * *Code development and Intel/AMD specific optimization* * Copyright (c) 1994, 2014 by Alex A. Granovsky, * * Firefly Project, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * Firefly Project homepage: * * http://classic.chem.msu.su/gran/firefly/index.html * * e-mail: * * gran@classic.chem.msu.su * *This program is not a free software and is provided * *exclusively to its registered users under the terms * * of Firefly package license agreement * * Unauthorized use of Firefly is strongly prohibited * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** ****************************************************** * PARTIALLY BASED ON US GAMESS VERSION 6 JUN 1999, * * US GAMESS VERSIONS 6 SEP 2001 AND 12 DEC 2003 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ****************************************************** Core i7 / Win32 Firefly version running under Windows NT Running on Intel CPU: Brand ID 0, Family 6, Model 60, Stepping 3 CPU Brand String : Intel(R) Core(TM) i7-4790 CPU @ 3.60GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, SSE4.2, AVX, AVX2, FMA3, HTT, MWAIT, EM64T Data cache size : L1 32 KB, L2 256 KB, L3 8192 KB max # of cores/package : 8 max # of threads/package : 16 max cache sharing level : 16 actual # of cores/package : 4 actual # of threads/package : 8 actual # of threads/core : 2 Operating System successfully passed SSE support test. Operating System supports AVX/FMA. PARALLEL VERSION (UNIFIED) RUNNING IN SERIAL MODE USING SINGLE PROCESS WARNING! THIS VERSION OF FIREFLY IS PROBABLY OUTDATED! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! EXECUTION OF FIREFLY BEGUN 10:41:40 7-JAN-2016 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! ================================================================ INPUT CARD>! Input file for FireFly INPUT CARD>! ================================================================ INPUT CARD> $SYSTEM MWORDS=20 $END INPUT CARD> $CONTRL RUNTYP=Optimize $END INPUT CARD> $STATPT HSSEND=.T. OptTol=1e-5 NStep=500 $END INPUT CARD> $CONTRL SCFTYP=RHF $END INPUT CARD> $CONTRL DFTTYP=B3LYP1 $END INPUT CARD> $CONTRL D5=.T. $END INPUT CARD> $CONTRL INTTYP=HONDO ICUT=11 ITOL=30 $END INPUT CARD> $CONTRL ICHARG=0 MULT=1 $END INPUT CARD> $SCF NCONV=7 $END INPUT CARD> $DFT LMAX=47 NRAD=127 $END INPUT CARD> $FORCE NVIB=2 $END INPUT CARD> $BASIS EXTFIL=.TRUE. GBASIS=ACCPVTZ $END INPUT CARD> $DATA INPUT CARD>Molecule specification INPUT CARD>C1 INPUT CARD>C 6.000000 -0.985780 -0.797834 0.357453 INPUT CARD>C 6.000000 -1.065985 0.599625 0.394708 INPUT CARD>C 6.000000 0.108291 1.343536 0.254518 INPUT CARD>C 6.000000 1.324470 0.676481 0.079823 INPUT CARD>C 6.000000 1.298848 -0.721576 0.054867 INPUT CARD>N 7.000000 0.171857 -1.448202 0.191487 INPUT CARD>H 1.000000 -1.877241 -1.414776 0.464237 INPUT CARD>H 1.000000 -2.028792 1.085850 0.531126 INPUT CARD>H 1.000000 0.081661 2.430586 0.279625 INPUT CARD>H 1.000000 2.259320 1.219295 -0.029655 INPUT CARD>C 6.000000 2.551811 -1.549217 -0.128876 INPUT CARD>O 8.000000 3.666995 -1.088119 -0.278602 INPUT CARD>O 8.000000 2.322658 -2.871857 -0.110575 INPUT CARD>H 1.000000 1.347574 -2.960904 0.019827 INPUT CARD>O 8.000000 4.424271 1.674220 -0.450283 INPUT CARD>H 1.000000 4.351333 0.701717 -0.438712 INPUT CARD>H 1.000000 5.271778 1.865211 -0.032550 INPUT CARD> $END 20000000 WORDS OF MEMORY AVAILABLE This job is executing on 1 unique host(s) Minimum number of processes per host is: 1 Maximum number of processes per host is: 1 On master's host, detected 8 CPU core(s) in aggregate Warning: HTT is enabled, bitmask of physically unique cores is 0x000000AA SMT aware parts of program will use 2 threads. Creating thread pool to serve up to 128 threads. Activating Call64 option. Using 64-bit DGEMM by default. $BASIS REQUESTS READING THE "ACCPVTZ " BASIS SET FROM AN EXTERNAL FILE RUN TITLE --------- Molecule specification THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 FATAL ERROR OPENING FILE BASIS.LIB ADDRESS 0x008CB6AF HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S) CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 8.31% 396840 WORDS OF DYNAMIC MEMORY USED 73152 BYTES OF HEAP MEMORY USED, 24384 BYTES REMAIN IN USE WARNING! THIS VERSION OF FIREFLY IS PROBABLY OUTDATED! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 10:41:40 7-JAN-2016