*From*: Jean Jules FIFEN <julesfifen===gmail.com>*Subject*: CCL: Frequency Calculation Problem*Date*: Fri, 14 Sep 2012 07:53:52 +0100

Sent to CCL by: Jean Jules FIFEN [julesfifen,,gmail.com] I think the problem is how the rwf file is splited. Your input file would help to understand the problem. Best regards, On 13/09/2012, Close, David M. CLOSED[A]mail.etsu.edu <owner-chemistry],[ccl.net> wrote: > > Sent to CCL by: "Close, David M." [CLOSED]-[mail.etsu.edu] > Nicolas: > I believe that in spite of your attempting to split up the rwf files, you > are still out of memory. Of course the error message is very cryptic, but > the important part is at the bottom, "erroneous write". Most likely the > program has read data from the check file, and is attempting to write more > temporary files, but cannot find the space. You don't say what computer you > are using, and how much file space you have access to. As a quick test, run > the job at 6-31G just to see if execution proceeds beyond the 20 minutes you > indicate. > Regards, Dave Close. > > -----Original Message----- >> From: owner-chemistry+closed==etsu.edu:_:ccl.net >> [mailto:owner-chemistry+closed==etsu.edu:_:ccl.net] On Behalf Of Nicolas >> Grimblat nicogreen6---gmail.com > Sent: Thursday, September 13, 2012 10:14 AM > To: Close, David M. > Subject: CCL: Frequency Calculation Problem > > > Sent to CCL by: "Nicolas Grimblat" [nicogreen6()gmail.com] Dear All, > > Mi name is Nicolas and im having problems with a frequency calculation > (B3LYP/6-311+G**). It is TS with 55 heavy atoms. The opt went fine, though > the frequency gives me this error, not mem nor Disk space. I try splitting > the RWF and the same. Every time i restart the job it take less than 20 > minutes to stop. > This is the last part of the log > > Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. > Requested convergence on MAX density matrix=1.00D-06. > Requested convergence on energy=1.00D-06. > No special actions if energy rises. > SCF Done: E(RB3LYP) = -2017.79900374 A.U. after 5 cycles > Convg = 0.5751D-08 -V/T = 2.0041 > Range of M.O.s used for correlation: 1 1166 > NBasis= 1176 NAE= 158 NBE= 158 NFC= 0 NFV= 0 > NROrb= 1166 NOA= 158 NOB= 158 NVA= 1008 NVB= 1008 > > **** Warning!!: The largest alpha MO coefficient is 0.11183179D+03 > > > **** Warning!!: The smallest alpha delta epsilon is 0.96445386D-01 > > PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. > Symmetrizing basis deriv contribution to polar: > IMax=3 JMax=2 DiffMx= 0.00D+00 > G2DrvN: will do 39 centers at a time, making 2 passes doing > MaxLOS=2. > Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. > Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. > FoFDir/FoFCou used for L=0 through L=2. > End of G2Drv Frequency-dependent properties file 721 does not exist. > End of G2Drv Frequency-dependent properties file 722 does not exist. > IDoAtm=11111111111111111111111111111111111111111111111111 > IDoAtm=11111111111111111111111111 > Differentiating once with respect to electric field. > with respect to dipole field. > Differentiating once with respect to nuclear coordinates. > There are 231 degrees of freedom in the 1st order CPHF. > IDoFFX=5. > 231 vectors produced by pass 0 Test12= 1.59D-13 1.00D-09 XBig12= > 9.19D+02 2.16D+01. > AX will form 72 AO Fock derivatives at one time. > 231 vectors produced by pass 1 Test12= 1.59D-13 1.00D-09 XBig12= > 1.99D+02 1.76D+00. > 228 vectors produced by pass 2 Test12= 1.59D-13 1.00D-09 XBig12= > 1.83D+00 1.32D-01. > 228 vectors produced by pass 3 Test12= 1.59D-13 1.00D-09 XBig12= > 7.57D- > 03 7.43D-03. > 228 vectors produced by pass 4 Test12= 1.59D-13 1.00D-09 XBig12= > 1.92D- > 05 2.86D-04. > 228 vectors produced by pass 5 Test12= 1.59D-13 1.00D-09 XBig12= > 3.40D- > 08 1.26D-05. > 228 vectors produced by pass 6 Test12= 1.59D-13 1.00D-09 XBig12= > 9.44D- > 11 7.42D-07. > 221 vectors produced by pass 7 Test12= 1.59D-13 1.00D-09 XBig12= > 5.41D- > 12 8.45D-08. > 197 vectors produced by pass 8 Test12= 1.59D-13 1.00D-09 XBig12= > 2.09D- > 13 1.63D-08. > 189 vectors produced by pass 9 Test12= 1.59D-13 1.00D-09 XBig12= > 1.97D- > 13 1.28D-08. > 181 vectors produced by pass 10 Test12= 1.59D-13 1.00D-09 XBig12= > 2.21D- > 13 1.42D-08. > 169 vectors produced by pass 11 Test12= 1.59D-13 1.00D-09 XBig12= > 2.06D- > 13 1.39D-08. > 166 vectors produced by pass 12 Test12= 1.59D-13 1.00D-09 XBig12= > 1.99D- > 13 1.23D-08. > 163 vectors produced by pass 13 Test12= 1.59D-13 1.00D-09 XBig12= > 2.15D- > 13 1.46D-08. > 160 vectors produced by pass 14 Test12= 1.59D-13 1.00D-09 XBig12= > 2.40D- > 13 1.60D-08. > 153 vectors produced by pass 15 Test12= 1.59D-13 1.00D-09 XBig12= > 1.52D- > 13 1.10D-08. > 143 vectors produced by pass 16 Test12= 1.59D-13 1.00D-09 XBig12= > 1.20D- > 13 1.00D-08. > 140 vectors produced by pass 17 Test12= 1.59D-13 1.00D-09 XBig12= > 1.73D- > 13 1.20D-08. > 128 vectors produced by pass 18 Test12= 1.59D-13 1.00D-09 XBig12= > 6.11D- > 14 6.27D-09. > 125 vectors produced by pass 19 Test12= 1.59D-13 1.00D-09 XBig12= > 1.61D- > 13 1.02D-08. > 122 vectors produced by pass 20 Test12= 1.59D-13 1.00D-09 XBig12= > 8.38D- > 14 8.19D-09. > 119 vectors produced by pass 21 Test12= 1.59D-13 1.00D-09 XBig12= > 1.04D- > 13 8.74D-09. > 116 vectors produced by pass 22 Test12= 1.59D-13 1.00D-09 XBig12= > 1.11D- > 13 8.05D-09. > 106 vectors produced by pass 23 Test12= 1.59D-13 1.00D-09 XBig12= > 1.13D- > 13 9.33D-09. > 103 vectors produced by pass 24 Test12= 1.59D-13 1.00D-09 XBig12= > 8.44D- > 14 7.37D-09. > 100 vectors produced by pass 25 Test12= 1.59D-13 1.00D-09 XBig12= > 9.25D- > 14 7.94D-09. > 97 vectors produced by pass 26 Test12= 1.59D-13 1.00D-09 XBig12= > 7.03D- > 14 7.25D-09. > 77 vectors produced by pass 27 Test12= 1.59D-13 1.00D-09 XBig12= > 4.23D- > 14 4.95D-09. > 72 vectors produced by pass 28 Test12= 1.59D-13 1.00D-09 XBig12= > 5.22D- > 14 6.32D-09. > 72 vectors produced by pass 29 Test12= 1.59D-13 1.00D-09 XBig12= > 2.55D- > 14 4.00D-09. > 72 vectors produced by pass 30 Test12= 1.59D-13 1.00D-09 XBig12= > 3.07D- > 14 4.27D-09. > 72 vectors produced by pass 31 Test12= 1.59D-13 1.00D-09 XBig12= > 5.50D- > 14 6.24D-09. > 72 vectors produced by pass 32 Test12= 1.59D-13 1.00D-09 XBig12= > 3.93D- > 14 4.71D-09. > 72 vectors produced by pass 33 Test12= 1.59D-13 1.00D-09 XBig12= > 3.14D- > 14 4.15D-09. > 72 vectors produced by pass 34 Test12= 1.59D-13 1.00D-09 XBig12= > 3.70D- > 14 4.81D-09. > 65 vectors produced by pass 35 Test12= 1.59D-13 1.00D-09 XBig12= > 2.29D- > 14 3.51D-09. > 63 vectors produced by pass 36 Test12= 1.59D-13 1.00D-09 XBig12= > 2.53D- > 14 3.72D-09. > 63 vectors produced by pass 37 Test12= 1.59D-13 1.00D-09 XBig12= > 2.95D- > 14 3.94D-09. > 63 vectors produced by pass 38 Test12= 1.59D-13 1.00D-09 XBig12= > 3.01D- > 14 4.02D-09. > 56 vectors produced by pass 39 Test12= 1.59D-13 1.00D-09 XBig12= > 2.14D- > 14 3.62D-09. > 56 vectors produced by pass 40 Test12= 1.59D-13 1.00D-09 XBig12= > 2.67D- > 14 3.63D-09. > 54 vectors produced by pass 41 Test12= 1.59D-13 1.00D-09 XBig12= > 2.36D- > 14 3.52D-09. > 54 vectors produced by pass 42 Test12= 1.59D-13 1.00D-09 XBig12= > 2.44D- > 14 3.53D-09. > 54 vectors produced by pass 43 Test12= 1.59D-13 1.00D-09 XBig12= > 3.22D- > 14 4.90D-09. > 52 vectors produced by pass 44 Test12= 1.59D-13 1.00D-09 XBig12= > 2.29D- > 14 3.68D-09. > 48 vectors produced by pass 45 Test12= 1.59D-13 1.00D-09 XBig12= > 2.11D- > 14 3.09D-09. > 32 vectors produced by pass 46 Test12= 1.59D-13 1.00D-09 XBig12= > 1.28D- > 14 2.61D-09. > 32 vectors produced by pass 47 Test12= 1.59D-13 1.00D-09 XBig12= > 1.79D- > 14 2.81D-09. > 24 vectors produced by pass 48 Test12= 1.59D-13 1.00D-09 XBig12= > 1.35D- > 14 2.45D-09. > 24 vectors produced by pass 49 Test12= 1.59D-13 1.00D-09 XBig12= > 3.11D- > 14 4.08D-09. > 24 vectors produced by pass 50 Test12= 1.59D-13 1.00D-09 XBig12= > 1.88D- > 14 2.97D-09. > 24 vectors produced by pass 51 Test12= 1.59D-13 1.00D-09 XBig12= > 3.07D- > 14 3.81D-09. > 24 vectors produced by pass 52 Test12= 1.59D-13 1.00D-09 XBig12= > 1.80D- > 14 2.88D-09. > 24 vectors produced by pass 53 Test12= 1.59D-13 1.00D-09 XBig12= > 2.54D- > 14 3.87D-09. > 21 vectors produced by pass 54 Test12= 1.59D-13 1.00D-09 XBig12= > 1.85D- > 14 3.46D-09. > 21 vectors produced by pass 55 Test12= 1.59D-13 1.00D-09 XBig12= > 2.56D- > 14 3.68D-09. > 21 vectors produced by pass 56 Test12= 1.59D-13 1.00D-09 XBig12= > 3.29D- > 14 3.80D-09. > 9 vectors produced by pass 57 Test12= 1.59D-13 1.00D-09 XBig12= > 8.17D- > 15 2.36D-09. > 9 vectors produced by pass 58 Test12= 1.59D-13 1.00D-09 XBig12= > 2.91D- > 14 4.46D-09. > 9 vectors produced by pass 59 Test12= 1.59D-13 1.00D-09 XBig12= > 7.03D- > 15 2.01D-09. > 9 vectors produced by pass 60 Test12= 1.59D-13 1.00D-09 XBig12= > 2.16D- > 14 3.52D-09. > 9 vectors produced by pass 61 Test12= 1.59D-13 1.00D-09 XBig12= > 2.01D- > 14 3.70D-09. > 9 vectors produced by pass 62 Test12= 1.59D-13 1.00D-09 XBig12= > 1.27D- > 14 3.02D-09. > 9 vectors produced by pass 63 Test12= 1.59D-13 1.00D-09 XBig12= > 1.52D- > 14 2.98D-09. > 9 vectors produced by pass 64 Test12= 1.59D-13 1.00D-09 XBig12= > 2.72D- > 14 4.11D-09. > 9 vectors produced by pass 65 Test12= 1.59D-13 1.00D-09 XBig12= > 1.04D- > 14 2.39D-09. > 9 vectors produced by pass 66 Test12= 1.59D-13 1.00D-09 XBig12= > 1.63D- > 14 3.22D-09. > 9 vectors produced by pass 67 Test12= 1.59D-13 1.00D-09 XBig12= > 1.38D- > 14 2.73D-09. > 9 vectors produced by pass 68 Test12= 1.59D-13 1.00D-09 XBig12= > 2.09D- > 14 3.07D-09. > 9 vectors produced by pass 69 Test12= 1.59D-13 1.00D-09 XBig12= > 1.59D- > 14 2.71D-09. > 7 vectors produced by pass 70 Test12= 1.59D-13 1.00D-09 XBig12= > 8.67D- > 15 2.09D-09. > 7 vectors produced by pass 71 Test12= 1.59D-13 1.00D-09 XBig12= > 1.53D- > 14 2.73D-09. > 7 vectors produced by pass 72 Test12= 1.59D-13 1.00D-09 XBig12= > 3.39D- > 14 3.84D-09. > 7 vectors produced by pass 73 Test12= 1.59D-13 1.00D-09 XBig12= > 1.40D- > 14 2.62D-09. > 7 vectors produced by pass 74 Test12= 1.59D-13 1.00D-09 XBig12= > 1.48D- > 14 3.07D-09. > 5 vectors produced by pass 75 Test12= 1.59D-13 1.00D-09 XBig12= > 5.66D- > 15 2.01D-09. > Applied DIIS recursively to reduced A of dimension 6137. > Erroneous write. Write 1407176 instead of 2454800. > fd = 4 > orig len = 2454800 left = 2454800 > g_write > > > Any suggestions would be fine =D > > Thank you > allhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt>; > > -- Jules.