From owner-chemistry@ccl.net Mon Jun 12 10:58:01 2023 From: "Jonathan Stevens stevenje[]udmercy.edu" To: CCL Subject: CCL:G: symmetry constrained optimizations in Gaussian; IOp(2/16=2) Message-Id: <-54938-230612105640-23533-aBQdCsXLxfYbbUO7dtoXLQ{=}server.ccl.net> X-Original-From: "Jonathan Stevens" Date: Mon, 12 Jun 2023 10:56:39 -0400 Sent to CCL by: "Jonathan Stevens" [stevenje~!~udmercy.edu] Hi, I am attempting an M062X geomerty optimization of CH3SH using M062X in Gaussian 16. I am trying to use Iop(2/16=2) to constrain the symmetry to the Cs point group. My input structure is symmetrical (cs point group) My control line is #N M062X/6-311+G(d,p) IOp(2/16=2) opt(z-matrix,calcfc) freq After initialization, this produces a very long error message. I have pasted the beginning below. Can anyone explain the error/issue? [pasted stuff below] Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. Error in orthogonal basis= 8.41D-01 with 76 functions, increasing threshold to 2.00D-06. Error in orthogonal basis= 8.41D-01 with 76 functions, increasing threshold to 4.00D-06. Error in orthogonal basis= 8.41D-01 with 76 functions, increasing threshold to 8.00D-06. Error in orthogonal basis= 8.41D-01 with 76 functions, increasing threshold to 1.60D-05. Error in orthogonal basis= 8.41D-01 with 76 functions, increasing threshold to 3.20D-05. Error in orthogonal basis= 8.41D-01 with 76 functions, increasing threshold to 6.40D-05. Error in orthogonal basis= 8.41D-01 with 76 functions, increasing threshold to 1.28D-04. Error in orthogonal basis= 8.41D-01 with 76 functions, increasing threshold to 2.56D-04. Error in orthogonal basis= 8.41D-01 with 76 functions, increasing threshold to 5.12D-04. Error in orthogonal basis= 8.41D-01 with 76 functions, increasing threshold to 1.02D-03. Error in orthogonal basis= 8.41D-01 with 76 functions, increasing threshold to 2.05D-03. Error in orthogonal basis= 8.41D-01 with 76 functions, increasing threshold to 4.10D-03. Error in orthogonal basis= 8.41D-01 with 76 functions, increasing threshold to 8.19D-03. Error in orthogonal basis= 8.41D-01 with 76 functions, increasing threshold to 1.64D-02. Error in orthogonal basis= 8.41D-01 with 75 functions, increasing threshold to 3.28D-02. Error in orthogonal basis= 8.41D-01 with 74 functions, increasing threshold to 6.55D-02. Error in orthogonal basis= 8.41D-01 with 70 functions, increasing threshold to 1.31D-01. Error in orthogonal basis= 8.41D-01 with 65 functions, increasing threshold to 2.62D-01. Error in orthogonal basis= 8.41D-01 with 57 functions, increasing threshold to 5.24D-01. Error in orthogonal basis= 8.41D-01 with 42 functions, increasing threshold to 1.05D+00. Error in orthogonal basis= 8.41D-01 with 24 functions, increasing threshold to 2.10D+00. Error in orthogonal basis= 8.41D-01 with 10 functions, increasing threshold to 4.19D+00. Error in orthogonal basis= 8.41D-01 with 4 functions, increasing threshold to 8.39D+00. Error in orthogonal basis= 8.41D-01 with 2 functions, increasing threshold to 1.68D+01. FileIO operation on non-existent file. FileIO: IOper= 2 IFilNo(1)= -685 Len= 0 IPos= 0 Q= 184545936 dumping /fiocom/, unit = 1 NFiles = 84 SizExt = 524288 WInBlk = 512 defal = F LstWrd = 873984 FType=2 FMxFil=10000 Number 0 0 0 0 0 0 Base 311041 338471 432213 309773 146943 267652 End 312137 344247 537363 310752 146944 267653 End1 312137 344247 537363 310752 146944 267653