g03: openshell freq calc dies
- From: "ben sattelle" <bms8^at^leicester.ac.uk>
- Subject: g03: openshell freq calc dies
- Date: Sun, 5 Jun 2005 14:37:36 +0100
dear all,
g03 openshell frequency calculation dies with the following error ...
Do as many integral derivatives as possible in FoFDir.
G2DrvN: MDV= 6291198.
Unable to allocate space to process matrices in G2DrvN:
NAtomX= 32 NBasis= 509 NBas6D= 528 MDV1= 6291198 MinMem= 58765797.
Abort, since this type of calculation must use G2DrvN.
Error termination via Lnk1e in /usr/local/g03/l1110.exe at Sun Jun 5
04:25:28 2005.
Job cpu time: 0 days 7 hours 6 minutes 2.2 seconds.
File lengths (MBytes): RWF= 450 Int= 0 D2E= 0 Chk= 7 Scr= 1
... the route card reads a follows ...
#p b3lyp/6-311++G** freq int=ultrafine scf=tight gfinput iop(6/7=3)
... i wonder if more dynamic memory (%mem) or hard disk space is
required?
any info gratefully received. ben. bms8(-at-)le.ac.uk