CCL:G: summary:response to end of Minotr Frequency-dependent

 Sent to CCL by: "nadia  boutabba" [n_boutabba]^[yahoo.fr]
 Dear ccl memberes,
 I summarize the response I got as I promised.
 Here is my question or message that I send:
 NADIA BOUTABBA n_boutabba|-|yahoo.fr wrote:
 > Sent to CCL by: "NADIA  BOUTABBA" [n_boutabba]![yahoo.fr]
 > Dear all,
 > I am studying weak chemical bond with dft.  the optimization is terminated
 successfully but in my log file  there is this message " End of Minotr
 Frequency-dependent properties file
 >    721 does not exist".i used geom=check guess =read
 >  to optimize in (3-21G,6-31G,6-31G*,6-31+G*,6-31++G**)
 >  the optimization terminated by "Normal termination of gaussian"
 >  but still including " End of Minotr Frequency-dependent properties
 file   721 does not exist".when i try to optimize*
 >  in 6-311++G** i have the error no lower point found. ccl memberes'message
 said that this is a problem of memory ,
 >  please how to solve it?here is my file.com
 > %Nproc=8
 > %mem=200MW
 > %Chk=trife
 > %save
 > %rwf=r1,240mw,r2,240mw,r3,240mw,r4,240mw,r5,240mw,r6,240mw,r7,240mw,r8,-1
 > # Bvwn5/3-21G IOp(5/45=10000200) IOp(5/46=07200800)
 IOp(5/47=00001000)
 > pop=none opt=calcall nosymm
 >  fer
 >  0,3
 > Fe
 >  C  1   cfe2    c   1 cfe3       2 cfec3      o   2 oc4        1 ocfe4
 3 dih4    o   3 oc5        2 occ5         1 dih5    c   1 cfe6       2 cfec6
 3 dih6    o   6 oc7        1 ocfe7        3 dih7
 >  cfe2=1.78686445
 >  cfe3=1.78692725
 >  cfec3=133.97875779
 >  oc4=1.17849842
 >  ocfe4=180.96729287
 >  dih4=-0.32103779
 >  oc5=1.17849536
 >  occ5=132.9476645
 >  dih5=-179.8686489
 >  cfe6=3.19044568
 >  cfec6=112.98717548
 >  dih6=180.0
 >  oc7=1.17840768
 >  ocfe7=0.01275558
 >  dih7=0.0
 >
 >
 > Nadia boutabba
 > 3902,college station 1310
 > Texas,77801
 > tel +001-979-402-7688
 >
 >
 Here is the response I got:
 Dear Nadia,
 Please notice that for weak chemical bonds dispersion interactions (vdW)
 are important, and they are not correctly described by the DFT method.
 Try Q-Chem for free:
 www.q-chem.com
 which has a few vdW methods. Please let me know if you have any
 questions, I will be happy to help.
 Regards,
 Marek
 ----------------------
 Dr. Marek Freindorf
 Marketing/Applications
 Q-Chem Inc.
 here is the response I got from Dr lisa Perez from texas A1M university
 Dear Nadia,
 I noticed that you have set the number of processors to 8 but only allocate
 200MW of memory.
 The system that you are looking at is quite small and even with the largest
 basis set is not going to parallelize well past 2 cpus so, asking for 8 is
 probably slowing your calculation down.  Also, for dft calculations, it is a
 good rule of thumb to ask for approximately 1gb/processor so, for a 2 processor
 calculation you should ask for 2gb of memory.
 Why are you running a calcall?  Do you have problems with the optimization
 without the calcall?  A calcall performs a frequency calculation at every
 geometry optimization step which is very expensive!
 My suggestion:  use
 %Nproc=2
 %mem=1900mb
 and you shouldn't  need to split your read write files unless there is some
 restriction of 240mw for a file size on your machine.
 One more thing.  I would be very careful using scf=qc for iron, you can easily
 end up converging to an excited state.  Normally, you need to hand manipulate
 iron containing compounds and use finesse to get what you want instead of brute
 force.  :)
 Try the new processor and memory settings 1st and see how it goes.
 Sincerely,
 Thank you