From owner-nwchem-users@emsl.pnl.gov Sun Oct 17 20:33:59 2004 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id i9I3Xx5J009039 for ; Sun, 17 Oct 2004 20:33:59 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id i9I3XxoF009038 for nwchem-users-outgoing; Sun, 17 Oct 2004 20:33:59 -0700 (PDT) Date: Sun, 17 Oct 2004 23:31:11 -0400 From: "William F. Polik" Subject: GIAO Calculation X-Sender: polik@webmail.hope.edu (Unverified) To: nwchem-users@emsl.pnl.gov Message-id: <5.2.0.9.2.20041017231847.025146e8@webmail.hope.edu> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Version 5.2.0.9 Content-type: text/plain; charset=us-ascii; format=flowed X-WM-Posted-At: hope.edu; Sun, 17 Oct 04 23:36:40 -0400 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear NWChem Users, I am trying to get a simple NMR chemical shift calculation to run, using a GAIO property calculation. When I request the calculation using NWChem 4.6, the GIAO CPHF calculation apparently converges, starts a new part of the calculation, and then does not converge. Any idea of what is going wrong? The input and relevant output follow. Thanks, Will Polik ===== INPUT FILE ===== title "H2CO_NMR" echo charge 0 geometry zmatrix C O 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 variables A1 120.00000 A2 120.00000 D1 180.00000 B1 1.2750000 B2 1.0900000 B3 1.0900000 end end basis noprint * library 3-21G end scf noprint "final vectors analysis" singlet end task scf energy property dipole mulliken giao end task property ==================== ===== OUTPUT FILE (GIAO part only) ===== ... --------------------------------------------------------- -giao- magnetic susceptibility/chemical shielding tensors --------------------------------------------------------- ----- $GIA ----- MAXIT = 50 CNVA = 0.00100 CNVB = 0.00100 DAMP = 0.50000 diamagnetic susceptibility tensor -b20- (a.u.) = ------------------------------------------------ b20(xx) = 53.8275589847 b20(yy) = 47.8133766491 b20(zz) = 23.4762195988 b20(xy) = 0.0000000000 b20(xz) = 0.0000000000 b20(yz) = 0.0000000000 --------------------------- -GIAO- 2 ELECTRON INTEGRALS --------------------------- ELAPSED - CPU- TIME = 0.760 TOTAL - CPU- TIME = 1.160 ELAPSED -WALL- TIME = 0.758 TOTAL -WALL- TIME = 1.287 0 0.000000000 0.000000000 0.000000000 0.000000000 0 0 112 0 #quartets = 5.499E+03 #integrals = 1.578E+04 #direct = 0.0% #cached =100.0% Integral file = ./H2CO_NMR.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 10514 No. of bits per label = 8 No. of bits per value = 64 Parallel integral file used 1 records with 0 large values 1 0.000000000 0.000000000 -0.247547064 -1.061738945 10 8 27 0 #quartets = 5.499E+03 #integrals = 1.578E+04 #direct = 0.0% #cached =100.0% Integral file = ./H2CO_NMR.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 10514 No. of bits per label = 8 No. of bits per value = 64 Parallel integral file used 1 records with 0 large values 2 0.000000000 0.000000000 -0.050005766 -1.111744711 10 8 19 0 ... 16 0.000000000 0.000000000 -0.000447206 -1.230871203 10 8 0 1 -GIAO- CPHF CONVERGED 0 0.000000000 0.000000000 0.000000000 0.000000000 0 0 112 0 #quartets = 5.499E+03 #integrals = 1.577E+04 #direct = 0.0% #cached =100.0% Integral file = ./H2CO_NMR.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 10514 No. of bits per label = 8 No. of bits per value = 64 Parallel integral file used 1 records with 0 large values 1 0.000000000 0.000000000 0.776871279 2.043649567 9 6 16 0 #quartets = 5.499E+03 #integrals = 1.577E+04 #direct = 0.0% #cached =100.0% Integral file = ./H2CO_NMR.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 10514 No. of bits per label = 8 No. of bits per value = 64 Parallel integral file used 1 records with 0 large values 2 0.000000000 0.000000000 0.258402110 2.302051677 9 6 15 0 ... 50 0.000000000 0.000000000 -0.002594440 -6.360454651 9 8 1 0 #quartets = 5.547E+03 #integrals = 1.585E+04 #direct = 0.0% #cached =100.0% Integral file = ./H2CO_NMR.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 10514 No. of bits per label = 8 No. of bits per value = 64 Parallel integral file used 1 records with 0 large values 51 0.000000000 0.000000000 -0.002338449 -6.362793100 9 8 1 0 #quartets = 5.547E+03 #integrals = 1.585E+04 #direct = 0.0% #cached =100.0% Integral file = ./H2CO_NMR.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 10514 No. of bits per label = 8 No. of bits per value = 64 Parallel integral file used 1 records with 0 large values too many iterations in the -giao- cphf . stop. ------------------------------------------------------------------------ JOB STOPPED PROGRAM STOP IN - GIAOX- ------------------------------------------------------------------------ ------------------------------------------------------------------------ CALLS IT QUIT FROM HND_HNDERR 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 38: task property ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html For further details see manual section: No section for this category 0:0: CALLS IT QUIT FROM HND_HNDERR:: 0 0: ARMCI aborting 0 (0). ==================== ================================ Dr. William F. Polik Hofma Professor of Chemistry Department of Chemistry Hope College 35 East 12th Street Holland, MI 49422-9000 USA polik@hope.edu http://www.chem.hope.edu/~polik tel: (616) 395-7639 fax: (616) 395-7118 ================================