From owner-chemistry@ccl.net Fri Jul 11 20:04:01 2008 From: "Cassandra D Churchill cassandra.churchill%uleth.ca" To: CCL Subject: CCL:G: PCM errors Message-Id: <-37332-080711170339-23849-JgQ3z0Koi+41aPndmjrwpw!=!server.ccl.net> X-Original-From: "Cassandra D Churchill" Date: Fri, 11 Jul 2008 17:03:36 -0400 Sent to CCL by: "Cassandra D Churchill" [cassandra.churchill###uleth.ca] I am running PCM single point calculations in a variety of solvents and these errors come up. I have 2 ring systems separated by more than 7 A. I have tried using the nosymmcav keyword and gave it more memory but this doesnt help. Im using MP2 /6-31G*(0.25). Does anyone have an idea what these errors are and how to fix them? Error #1 Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 15. Tesserae with average area of 0.200 Ang**2. Solvent : THF, Eps = 7.580000 Eps(inf)= 1.971000 RSolv = 2.560000 Ang. ------------------------------------------------------------------------------ Consistency failure #1 in Separa. Error termination via Lnk1e in /opt/g03/l301.exe at Tue Jul 1 12:10:45 2008. Job cpu time: 0 days 0 hours 0 minutes 57.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr= 1 Error #2 Using symmetry in molecular cavity generation. Separa: There are 2 disjoint cavities, One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 83 83 NBsUse= 166 1.00D-06 NBFU= 83 83 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") The electronic state of the initial guess is 1-A'. 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. Inv2 failed in DMIVCL. Error termination via Lnk1e in /opt/g03/l502.exe at Tue Jul 1 12:03:06 2008. Job cpu time: 0 days 0 hours 1 minutes 20.1 seconds. Error #3 ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 13. Tesserae with average area of 0.200 Ang**2. Solvent : THF, Eps = 7.580000 Eps(inf)= 1.971000 RSolv = 2.560000 Ang. ------------------------------------------------------------------------------ Excessive number of vertices on a tessera. Error termination via Lnk1e in /opt/g03/l301.exe at Thu Jul 3 11:49:45 2008. Job cpu time: 0 days 0 hours 4 minutes 2.0 seconds. Error #4 Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 18. Tesserae with average area of 0.200 Ang**2. Solvent : THF, Eps = 7.580000 Eps(inf)= 1.971000 RSolv = 2.560000 Ang. ------------------------------------------------------------------------------ Missed spheres in SBxUpd. Error termination via Lnk1e in /opt/g03/l301.exe at Tue Jul 1 12:13:03 2008. Job cpu time: 0 days 0 hours 0 minutes 9.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr= 1 Error #5 Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 14. Tesserae with average area of 0.200 Ang**2. Solvent : THF, Eps = 7.580000 Eps(inf)= 1.971000 RSolv = 2.560000 Ang. ------------------------------------------------------------------------------ AdVTs1: ISph= 2865 is engulfed by JSph= 2866 but Ae( 2865) is not yet zero! Error termination via Lnk1e in /opt/g03/l301.exe at Tue Jul 1 12:34:24 2008. Job cpu time: 0 days 0 hours 0 minutes 42.1 seconds. Error #6 Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 16. Tesserae with average area of 0.200 Ang**2. Solvent : THF, Eps = 7.580000 Eps(inf)= 1.971000 RSolv = 2.560000 Ang. ----------------------------------------------------------------------------