From owner-chemistry@ccl.net Sun May 10 04:15:02 2015 From: "asmaa elsayed asmaaphys88(0)gmail.com" To: CCL Subject: CCL: errors on optimization ground and excited states Message-Id: <-51365-150510022838-28402-qc6mGLtWiVMCN/s3fG5ieA[A]server.ccl.net> X-Original-From: "asmaa elsayed" Date: Sun, 10 May 2015 02:28:37 -0400 Sent to CCL by: "asmaa elsayed" [asmaaphys88^gmail.com] Dear, all Can anyone could help me to why I get these problems when optimized some derivatives of porphyrin compound as ground stat solve and how I can solve them? The order I used is : #opt b3lyp/6-31+g(d,p) scrf= (solvent=dichloromethane,smd) scf=xqc CPHF failed to converge in LinEq1. Error termination via Lnk1e in /center/local/apl/cx/g09/l508.exe at Sat Apr 18 01:17:24 2015. Job cpu time: 27 days 1 hours 26 minutes 53.8 seconds. File lengths (MBytes): RWF= 16341 Int= 0 D2E= 0 Chk= 218 Scr= 1 Error: segmentation violation rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff rdx 0000000000009fd0, rsp 00007fffcd94af28, rbp 00007fffcd94b4a0 rsi 000000000000000b, rdi 0000000000009fd0, r8 00007f8f464ea700 r9 0000000000000000, r10 00007fffcd94acb0, r11 0000000000000206 r12 0000000000000000, r13 0000000000000000, r14 00007fffcd94b4e8 r15 00000000000003e6 --- traceback not available or Restarting incremental Fock formation. Error on total polarization charges = 0.11234 SCF Done: E(RB3LYP) = -4464.26909499 A.U. after 30 cycles NFock= 30 Conv=0.58D-08 -V/T= 2.0067 SMD-CDS (non-electrostatic) energy (kcal/mol) = -20.28 (included in total energy above) QCSCF skips out because SCF is already converged. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Error: software termination rax 0000000000000008, rbx 0000000000000004, rcx 0000000000000000 rdx 00007f9134711f18, rsp 00007fffbcc46af0, rbp 00007fffbcc47020 rsi 00007f91346f8c98, rdi 00007f9134748bf8, r8 0000000000000188 r9 00000000000001a3, r10 00007f91345f2450, r11 0000000000000017 rax fffffffffffffffc, rbx 0000000000000001, rcx ffffffffffffffff r15 00007f91346f8c98 rdx 0000000000000000, rsp 00007fff7bbcee00, rbp 00007fff7bbceed0 rsi 00007fff7bbcef9c, rdi 000000000000a18b, r8 0000003a3138fc00 r9 0000000000000002, r10 0000000000000000, r11 0000000000000246 r12 00007fff7bbcef9c, r13 0000000000000052, r14 0000000000000000 r15 00007fff7bbd5840 --- traceback not available Also on optimized excited states with this order [#opt b3lyp/6-31+g(d,p) td=(nstates=10,singlet,root=1) SCRF=(solvent=Di chloromethane,smd) gfinput gfprint] , I found this error Convergence criterion not met. Error on total polarization charges = 0.08460 SCF Done: E(RB3LYP) = -4050.22461807 A.U. after 129 cycles NFock=128 Conv=0.35D-06 -V/T= 2.0062 SMD-CDS (non-electrostatic) energy (kcal/mol) = -15.81 (included in total energy above) Convergence failure -- run terminated. Error termination via Lnk1e in /center/local/apl/cx/g09/l502.exe at Sun Apr 19 00:31:13 2015. Job cpu time: 1 days 22 hours 9 minutes 24.9 seconds. File lengths (MBytes): RWF= 1579 Int= 0 D2E= 0 Chk= 24 Scr= 1 Error: segmentation violation rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff rdx 0000000000007905, rsp 00007fff780c2318, rbp 00007fff780c2890 rsi 000000000000000b, rdi 0000000000007905, r8 00007f4dd55ed700 r9 0000000000000000, r10 00007fff780c20a0, r11 0000000000000206 r12 0000000000000000, r13 0000000000000000, r14 00007fff780c28d8 r15 00000000000003e6 --- traceback not available