From owner-chemistry@ccl.net Mon Sep 19 07:59:00 2011 From: "krati joshi kjjulie.joshi/./gmail.com" To: CCL Subject: CCL:G: Problem in preparing a proper input geometry for ONIOM calculations Message-Id: <-45478-110919075706-29377-ml7wDo7lnGCCvO5H0WS/1A,server.ccl.net> X-Original-From: krati joshi Content-Type: multipart/alternative; boundary=0016e6d77cf829aae604ad4a0a26 Date: Mon, 19 Sep 2011 17:26:56 +0530 MIME-Version: 1.0 Sent to CCL by: krati joshi [kjjulie.joshi,gmail.com] --0016e6d77cf829aae604ad4a0a26 Content-Type: text/plain; charset=ISO-8859-1 Hello sir, Thanks for the suggestion. I checked the output file but i found that all the values are ok. I am providing you small portion of my output file as follows- Eigenvalue 256 is 5.23D-07 should be less than 0.000000 Eigenvector: D3195 D1317 D1333 D1325 D1337 1 0.48429 0.36738 -0.30987 -0.29524 -0.29485 D3203 D1321 D3207 D3197 R11 1 -0.27254 0.26387 -0.20482 -0.19972 -0.16424 Eigenvalue 257 is 4.63D-07 should be less than 0.000000 Eigenvector: D1325 D3199 D1329 D3201 D3207 1 0.53407 0.39381 -0.37243 -0.36063 -0.30389 D1337 D1333 R11 D3195 D3203 1 -0.23305 -0.18893 -0.14606 0.10917 -0.09532 Eigenvalue 258 is 4.06D-07 should be less than 0.000000 Eigenvector: D1333 D1329 D1317 D1325 D3199 1 0.60892 -0.34587 0.31007 -0.29786 0.22521 D3203 D1321 R11 R6 D3207 1 -0.21351 -0.20886 -0.18784 -0.15529 -0.15423 Eigenvalue 259 is 2.81D-07 should be less than 0.000000 Eigenvector: D1329 D3197 D3203 D3205 R16 1 0.35545 0.34698 -0.30807 0.30120 -0.26150 D1317 D3201 R17 D1325 R4 1 -0.21696 -0.21311 -0.21273 -0.19237 -0.18615 Eigenvalue 260 is 2.31D-07 should be less than 0.000000 Eigenvector: D1341 D1321 D1325 D3205 D1317 1 0.45403 0.42095 -0.30288 -0.28021 -0.27618 D1329 D3199 R11 D3207 R6 1 -0.26705 0.24524 0.20178 -0.16533 0.16409 Eigenvalue 261 is 1.79D-07 should be less than 0.000000 Eigenvector: R16 R17 R13 R12 D3199 1 0.43305 0.39082 0.25109 -0.23849 0.21929 R11 R4 D1337 D1317 D3201 1 -0.18287 0.17637 0.17231 -0.16282 -0.15542 Eigenvalue 262 is 1.53D-07 should be less than 0.000000 Eigenvector: R11 R4 D3201 D1317 R7 1 0.72761 0.28931 -0.19429 0.16647 0.14439 D3203 D1341 D3207 R13 D3205 1 -0.14225 -0.13633 -0.13097 0.12776 0.12450 Eigenvalue 263 is 1.07D-07 should be less than 0.000000 Eigenvector: R13 R6 R17 R8 R22 1 0.50511 -0.49306 -0.28162 0.19005 -0.16163 R24 R14 R27 R18 D1321 1 0.15881 -0.15067 0.14746 -0.13866 0.13633 NTrRot= 4233 NTRed= 4479 NAtoms= 84 NSkip= 4233 IsLin=F Error in internal coordinate system. Error termination via Lnk1e in /home/raj/gaussian09//g09/l103.exe at Sun Sep 18 03:24:21 2011. Job cpu time: 0 days 8 hours 41 minutes 38.2 seconds. File lengths (MBytes): RWF= 818 Int= 0 D2E= 0 Chk= 270 Scr= 1 My input file looks like- %mem=2500MB %chk=Q025-ONICAL2-70.chk #p opt oniom(b3lyp/dgdzvp:uff) nosymm geom=connect Q025-cal2-70 0 1 0 1 0 1 Si-Si3 0 -0.36206632 0.54077205 -0.51931236 H O-O_2 0 1.19460468 0.78686805 -0.06577136 H O-O_2 0 -1.20290432 0.77435105 0.88184164 H O-O_2 0 -0.44703432 -1.04638495 -0.95862036 H O-O_2 0 -0.84419432 1.59445505 -1.69660236 H If u have some time pls look into the matter and give me some suggestions pls.Thanks in advance. Krati Joshi NCL Pune > --0016e6d77cf829aae604ad4a0a26 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: base64 PGRpdj5IZWxsbyBzaXIsPC9kaXY+CjxkaXY+oKCgoKCgoKCgoKCgoCBUaGFua3MgZm9yIHRoZSBz dWdnZXN0aW9uLiBJIGNoZWNrZWQgdGhlIG91dHB1dCBmaWxlIGJ1dCBpIGZvdW5kIHRoYXSgYWxs IHRoZSB2YWx1ZXMgYXJlIG9rLiBJIGFtIHByb3ZpZGluZyB5b3Ugc21hbGwgcG9ydGlvbiBvZiBt eSBvdXRwdXQgZmlsZaAgPC9kaXY+CjxkaXY+oKCgoKCgoKCgoKCgoCBhcyBmb2xsb3dzLTwvZGl2 Pgo8ZGl2PqA8L2Rpdj4KPGRpdj6gRWlnZW52YWx1ZaCgIDI1NiBpc6CgIDUuMjNELTA3IHNob3Vs ZCBiZSBsZXNzIHRoYW6goKCgIDAuMDAwMDAwIEVpZ2VudmVjdG9yOjxicj6goKCgoKCgoKCgoKCg oKCgoKCgoKCgoKAgRDMxOTWgoKCgIEQxMzE3oKCgoCBEMTMzM6CgoKAgRDEzMjWgoKCgIEQxMzM3 PGJyPqCgIDGgoKCgoKCgoKCgoKCgoKCgoKCgIDAuNDg0MjmgoCAwLjM2NzM4oCAtMC4zMDk4N6Ag LTAuMjk1MjSgIC0wLjI5NDg1PGJyPgqgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKAgRDMyMDOgoKCg IEQxMzIxoKCgoCBEMzIwN6CgoKAgRDMxOTegoKCgoCBSMTE8YnI+oKAgMaCgoKCgoKCgoKCgoKCg oKCgoCAtMC4yNzI1NKCgIDAuMjYzODegIC0wLjIwNDgyoCAtMC4xOTk3MqAgLTAuMTY0MjQ8YnI+ oEVpZ2VudmFsdWWgoCAyNTcgaXOgoCA0LjYzRC0wNyBzaG91bGQgYmUgbGVzcyB0aGFuoKCgoCAw LjAwMDAwMCBFaWdlbnZlY3Rvcjo8YnI+CqCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoCBEMTMyNaCg oKAgRDMxOTmgoKCgIEQxMzI5oKCgoCBEMzIwMaCgoKAgRDMyMDc8YnI+oKAgMaCgoKCgoKCgoKCg oKCgoKCgoKAgMC41MzQwN6CgIDAuMzkzODGgIC0wLjM3MjQzoCAtMC4zNjA2M6AgLTAuMzAzODk8 YnI+oKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgIEQxMzM3oKCgoCBEMTMzM6CgoKCgIFIxMaCgoKCg IEQzMTk1oKCgoCBEMzIwMzxicj4KoKAgMaCgoKCgoKCgoKCgoKCgoKCgoCAtMC4yMzMwNaAgLTAu MTg4OTOgIC0wLjE0NjA2oKAgMC4xMDkxN6AgLTAuMDk1MzI8YnI+oEVpZ2VudmFsdWWgoCAyNTgg aXOgoCA0LjA2RC0wNyBzaG91bGQgYmUgbGVzcyB0aGFuoKCgoCAwLjAwMDAwMCBFaWdlbnZlY3Rv cjo8YnI+oKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgIEQxMzMzoKCgoCBEMTMyOaCgoKAgRDEzMTeg oKCgIEQxMzI1oKCgoCBEMzE5OTxicj4KoKAgMaCgoKCgoKCgoKCgoKCgoKCgoKAgMC42MDg5MqAg LTAuMzQ1ODegoCAwLjMxMDA3oCAtMC4yOTc4NqCgIDAuMjI1MjE8YnI+oKCgoKCgoKCgoKCgoKCg oKCgoKCgoKCgIEQzMjAzoKCgoCBEMTMyMaCgoKCgIFIxMaCgoKCgoCBSNqCgoKCgoCBEMzIwNzxi cj6goCAxoKCgoKCgoKCgoKCgoKCgoKCgIC0wLjIxMzUxoCAtMC4yMDg4NqAgLTAuMTg3ODSgIC0w LjE1NTI5oCAtMC4xNTQyMzxicj4KoEVpZ2VudmFsdWWgoCAyNTkgaXOgoCAyLjgxRC0wNyBzaG91 bGQgYmUgbGVzcyB0aGFuoKCgoCAwLjAwMDAwMCBFaWdlbnZlY3Rvcjo8YnI+oKCgoKCgoKCgoKCg oKCgoKCgoKCgoKCgIEQxMzI5oKCgoCBEMzE5N6CgoKAgRDMyMDOgoKCgIEQzMjA1oKCgoKAgUjE2 PGJyPqCgIDGgoKCgoKCgoKCgoKCgoKCgoKCgIDAuMzU1NDWgoCAwLjM0Njk4oCAtMC4zMDgwN6Cg IDAuMzAxMjCgIC0wLjI2MTUwPGJyPgqgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKAgRDEzMTegoKCg IEQzMjAxoKCgoKAgUjE3oKCgoKAgRDEzMjWgoKCgoCBSNDxicj6goCAxoKCgoKCgoKCgoKCgoKCg oKCgIC0wLjIxNjk2oCAtMC4yMTMxMaAgLTAuMjEyNzOgIC0wLjE5MjM3oCAtMC4xODYxNTxicj6g RWlnZW52YWx1ZaCgIDI2MCBpc6CgIDIuMzFELTA3IHNob3VsZCBiZSBsZXNzIHRoYW6goKCgIDAu MDAwMDAwIEVpZ2VudmVjdG9yOjxicj4KoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgIEQxMzQxoKCg oCBEMTMyMaCgoKAgRDEzMjWgoKCgIEQzMjA1oKCgoCBEMTMxNzxicj6goCAxoKCgoKCgoKCgoKCg oKCgoKCgoCAwLjQ1NDAzoKAgMC40MjA5NaAgLTAuMzAyODigIC0wLjI4MDIxoCAtMC4yNzYxODxi cj6goKCgoKCgoKCgoKCgoKCgoKCgoKCgoKAgRDEzMjmgoKCgIEQzMTk5oKCgoKAgUjExoKCgoKAg RDMyMDegoKCgoCBSNjxicj4KoKAgMaCgoKCgoKCgoKCgoKCgoKCgoCAtMC4yNjcwNaCgIDAuMjQ1 MjSgoCAwLjIwMTc4oCAtMC4xNjUzM6CgIDAuMTY0MDk8YnI+oEVpZ2VudmFsdWWgoCAyNjEgaXOg oCAxLjc5RC0wNyBzaG91bGQgYmUgbGVzcyB0aGFuoKCgoCAwLjAwMDAwMCBFaWdlbnZlY3Rvcjo8 YnI+oKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoCBSMTagoKCgoKAgUjE3oKCgoKCgIFIxM6CgoKCg oCBSMTKgoKCgoCBEMzE5OTxicj4KoKAgMaCgoKCgoKCgoKCgoKCgoKCgoKAgMC40MzMwNaCgIDAu MzkwODKgoCAwLjI1MTA5oCAtMC4yMzg0OaCgIDAuMjE5Mjk8YnI+oKCgoKCgoKCgoKCgoKCgoKCg oKCgoKCgoCBSMTGgoKCgoKAgUjSgoKCgoKAgRDEzMzegoKCgIEQxMzE3oKCgoCBEMzIwMTxicj6g oCAxoKCgoKCgoKCgoKCgoKCgoKCgIC0wLjE4Mjg3oKAgMC4xNzYzN6CgIDAuMTcyMzGgIC0wLjE2 MjgyoCAtMC4xNTU0Mjxicj4KoEVpZ2VudmFsdWWgoCAyNjIgaXOgoCAxLjUzRC0wNyBzaG91bGQg YmUgbGVzcyB0aGFuoKCgoCAwLjAwMDAwMCBFaWdlbnZlY3Rvcjo8YnI+oKCgoKCgoKCgoKCgoKCg oKCgoKCgoKCgoCBSMTGgoKCgoKAgUjSgoKCgoKAgRDMyMDGgoKCgIEQxMzE3oKCgoKAgUjc8YnI+ oKAgMaCgoKCgoKCgoKCgoKCgoKCgoKAgMC43Mjc2MaCgIDAuMjg5MzGgIC0wLjE5NDI5oKAgMC4x NjY0N6CgIDAuMTQ0Mzk8YnI+CqCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoCBEMzIwM6CgoKAgRDEz NDGgoKCgIEQzMjA3oKCgoKAgUjEzoKCgoKAgRDMyMDU8YnI+oKAgMaCgoKCgoKCgoKCgoKCgoKCg oCAtMC4xNDIyNaAgLTAuMTM2MzOgIC0wLjEzMDk3oKAgMC4xMjc3NqCgIDAuMTI0NTA8YnI+oEVp Z2VudmFsdWWgoCAyNjMgaXOgoCAxLjA3RC0wNyBzaG91bGQgYmUgbGVzcyB0aGFuoKCgoCAwLjAw MDAwMCBFaWdlbnZlY3Rvcjo8YnI+CqCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKAgUjEzoKCgoKCg IFI2oKCgoKCgoCBSMTegoKCgoKAgUjigoKCgoKCgIFIyMjxicj6goCAxoKCgoKCgoKCgoKCgoKCg oKCgoCAwLjUwNTExoCAtMC40OTMwNqAgLTAuMjgxNjKgoCAwLjE5MDA1oCAtMC4xNjE2Mzxicj6g oKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgIFIyNKCgoKCgoCBSMTSgoKCgoKAgUjI3oKCgoKCgIFIx OKCgoKCgIEQxMzIxPGJyPgqgoCAxoKCgoKCgoKCgoKCgoKCgoKCgoCAwLjE1ODgxoCAtMC4xNTA2 N6CgIDAuMTQ3NDagIC0wLjEzODY2oKAgMC4xMzYzMzxicj6gTlRyUm90PaAgNDIzMyBOVFJlZD2g IDQ0NzkgTkF0b21zPaCgoCA4NCBOU2tpcD2gIDQyMzMgSXNMaW49Rjxicj6gRXJyb3IgaW4gaW50 ZXJuYWwgY29vcmRpbmF0ZSBzeXN0ZW0uPGJyPqBFcnJvciB0ZXJtaW5hdGlvbiB2aWEgTG5rMWUg aW4gL2hvbWUvcmFqL2dhdXNzaWFuMDkvL2cwOS9sMTAzLmV4ZSBhdCBTdW4gU2VwIDE4IDAzOjI0 OjIxIDIwMTEuPGJyPgqgSm9iIGNwdSB0aW1lOqAgMCBkYXlzoCA4IGhvdXJzIDQxIG1pbnV0ZXMg MzguMiBzZWNvbmRzLjxicj6gRmlsZSBsZW5ndGhzIChNQnl0ZXMpOqAgUldGPaCgoCA4MTggSW50 PaCgoKCgIDAgRDJFPaCgoKCgIDAgQ2hrPaCgoCAyNzAgU2NyPaCgoKCgIDE8L2Rpdj4KPGRpdj6g PC9kaXY+CjxkaXY+oE15IGlucHV0IGZpbGUgbG9va3MgbGlrZS08L2Rpdj4KPGRpdj6gIDwvZGl2 Pgo8ZGl2PjxzcGFuIGxhbmc9IkVOIj4KPHA+JW1lbT0yNTAwTUI8L3A+CjxwPiVjaGs9UTAyNS1P TklDQUwyLTcwLmNoazwvcD4KPHA+I3Agb3B0IG9uaW9tKGIzbHlwL2RnZHp2cDp1ZmYpIG5vc3lt bSBnZW9tPWNvbm5lY3Q8L3A+CjxwPlEwMjUtY2FsMi03MDwvcD4KPHA+MCAxIDAgMSAwIDE8L3A+ CjxwPlNpLVNpMyAwIC0wLjM2MjA2NjMyIDAuNTQwNzcyMDUgLTAuNTE5MzEyMzYgSDwvcD4KPHA+ Ty1PXzIgMCAxLjE5NDYwNDY4IDAuNzg2ODY4MDUgLTAuMDY1NzcxMzYgSDwvcD4KPHA+Ty1PXzIg MCAtMS4yMDI5MDQzMiAwLjc3NDM1MTA1IDAuODgxODQxNjQgSDwvcD4KPHA+Ty1PXzIgMCAtMC40 NDcwMzQzMiAtMS4wNDYzODQ5NSAtMC45NTg2MjAzNiBIPC9wPgo8cD5PLU9fMiAwIC0wLjg0NDE5 NDMyIDEuNTk0NDU1MDUgLTEuNjk2NjAyMzYgSDwvcD48L3NwYW4+PC9kaXY+CjxkaXY+oDwvZGl2 Pgo8ZGl2PklmIHUgaGF2ZSBzb21lIHRpbWWgcGxzIGxvb2sgaW50byB0aGUgbWF0dGVyIGFuZKAg Z2l2ZSBtZSBzb21lIHN1Z2dlc3Rpb25zIHBscy5UaGFua3MgaW4gYWR2YW5jZS48L2Rpdj4KPGRp dj6gPC9kaXY+CjxkaXY+oDwvZGl2Pgo8ZGl2PktyYXRpIEpvc2hpPC9kaXY+CjxkaXY+TkNMIFB1 bmU8L2Rpdj4KPGRpdj6gPC9kaXY+CjxkaXY+oDwvZGl2Pgo8ZGl2PqA8L2Rpdj4KPGRpdj6gPC9k aXY+CjxkaXY+oDxicj48YnI+PC9kaXY+CjxkaXYgY2xhc3M9ImdtYWlsX3F1b3RlIj4KPGJsb2Nr cXVvdGUgc3R5bGU9IkJPUkRFUi1MRUZUOiAjY2NjIDFweCBzb2xpZDsgTUFSR0lOOiAwcHggMHB4 IDBweCAwLjhleDsgUEFERElORy1MRUZUOiAxZXgiIGNsYXNzPSJnbWFpbF9xdW90ZSI+PGJyPgo8 ZGl2IGNsYXNzPSJnbWFpbF9xdW90ZSI+CjxkaXY+CjxkaXY+PC9kaXY+PC9kaXY+PC9kaXY+PC9i bG9ja3F1b3RlPjwvZGl2Pgo= --0016e6d77cf829aae604ad4a0a26-- From owner-chemistry@ccl.net Mon Sep 19 10:33:01 2011 From: "A. anglea a.anglea90- -yahoo.com" To: CCL Subject: CCL: WFA program Message-Id: <-45479-110919103158-31099-MmidQXK+hcnisbdZze8wDg,+,server.ccl.net> X-Original-From: "A. anglea" Date: Mon, 19 Sep 2011 10:31:52 -0400 Sent to CCL by: "A. anglea" [a.anglea90-$-yahoo.com] Hi All I am looking for WFA prgram, I couldn't find any information/website/tutorial on it. I would be grateful if you could tell me from where I can download it and how to use it. Cheers From owner-chemistry@ccl.net Mon Sep 19 12:27:00 2011 From: "Jason D Acchioli jdacchio:gmail.com" To: CCL Subject: CCL: Pure DFT functionals and ORCA Message-Id: <-45480-110919122551-30166-7ldbAYvcmsK+aRKauHrZAA=-=server.ccl.net> X-Original-From: "Jason D'Acchioli" Content-Type: multipart/alternative; boundary="Apple-Mail=_A715F733-AEF5-4111-93C5-E673BB9BCCE2" Date: Mon, 19 Sep 2011 11:25:32 -0500 Mime-Version: 1.0 (Apple Message framework v1244.3) Sent to CCL by: "Jason D'Acchioli" [jdacchio|gmail.com] --Apple-Mail=_A715F733-AEF5-4111-93C5-E673BB9BCCE2 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 Hi all, I tried both NRSCF and AHSCF in ORCA, but I still have SCF = problems. I'll try NWChem when I get the chance, but I don't see why = this wouldn't work in ORCA. Any more thoughts?=20 Jason On Sep 16, 2011, at 2:10 PM, Olexandr Isayev olexandr.isayev#case.edu = wrote: > Jason: >=20 > DIIS is usually robust enough for most "normal" molecules.=20 > Perhaps, yours is unlucky one, please try NRSCF or AHSCF instead. >=20 >=20 > Hopefully, this will help, > Olexandr >=20 >=20 > ________________________________ > Olexandr Isayev, Ph.D. > =20 > Department of Chemistry > Case Western Reserve University > 10900 Euclid Avenue > Cleveland, OH 44106-7078 USA >=20 > Phone: 769 218-9812 > Fax: 216 368-3006 >=20 > http://olexandrisayev.com >=20 >=20 >=20 > On Fri, Sep 16, 2011 at 10:25, Jason D Acchioli jdacchio[a]gmail.com = wrote: > Diego, Frank, and John, >=20 > Many thanks for your suggestions. I tried Frank's suggestion, = and things were going smoothly until about SCF cycle 25, where the wild = oscillations again took over. I used the VerySlowConv keyword as well. = Any more thoughts? >=20 > Jason >=20 > On Sep 15, 2011, at 3:38 AM, Frank Neese neese#%#mpi-muelheim.mpg.de = wrote: >=20 >> Dear Diego,=20 >>=20 >> That is - in principle - correct,=20 >>=20 >> But what Jason should have done is to specify it like:=20 >>=20 >> ! RKS PW91 ZORA def2-SVP def2-SVP/J TightSCF PrintMOs Grid5 >>=20 >> The "ZORA" in the input line is important so that ORCA uses the = relativistically recontracted all electron basis sets. Of course, = alternatively one could use ECPs. The rest of the %rel block is just = duplicating defaults and is not necessary.=20 >>=20 >> Good luck, >> FN >>=20 >>=20 >>=20 >>=20 >> Am 15.09.2011 um 09:25 schrieb DIEGOI GOMEZ darkego21(-)yahoo.com: >>=20 >>> Hello Jason.. >>>=20 >>> I'm missing the ECP for the Pd atoms in the input file you provide = us. >>> =20 >>> To my knowledge, the def2-TZVP is not an all electron basis set, = then you would have to add in your input something like = 'ECP{def2-TZVP=3DPd}' to use in ORCA the ECP that the program uses for = this atom by default. Without the ECP you can get a result but probably = (if not surely) it will be wrong! >>>=20 >>> Regards.. >>>=20 >>> Diego. >>>=20 >>>> Hi all, >>>>=20 >>>> I posted the following question on the ORCA forum, but haven't = heard anything (yet), so I'll throw it out here. The output file is = below the message.=20 >>>>=20 >>>> Jason >>>>=20 >>>> Hi all,=20 >>>>=20 >>>> I'm trying to run a single point / TDDFT calc on a metal-organic = system. However, the SCF does not converge after 125 cycles. I've tried = the PBE, RPBE, and revPBE XC functionals, and the same thing happens-I = get an oscillating SCF cycle. The same thing happens when I try the = hybrid B3LYP/G functional and the RIJCOSX approximation. However, if I = do a B3LYP/G without the RIJCOSX, convergence is fine.=20 >>>> What am I doing wrong? If it is a problem with RI, can I still use = any of PW91 or PBE XC functionals (which, I believe, require auxiliary = basis sets?)? The input is attached as a zip file.=20 >>>>=20 >>>> Thanks,=20 >>>>=20 >>>> Jason >>>>=20 >>>> !RKS PW91 def2-SVP def2-SVP/J TightSCF PrintMOs Grid5 >>>> %output >>>> Print[P_OrbPopMO_M] 1 >>>> Print[P_FragPopMO_M] 1 >>>> end >>>> %rel method ZORA #or IORA >>>> modelpot 1,1,1,1 >>>> modeldens rhoZORA >>>> velit 137.0359895 #speed of light used >>>> end >>>> %tddft nroots 15 >>>> maxdim 64 >>>> end >>>> ! PAL4 >>>> * xyz 0 1 >>>> H(1) -4.56675 -2.48229 -0.00028 >>>> C(1) -4.57359 -1.39699 -0.00028 >>>> C(1) -5.77738 -0.69952 -0.00035 >>>> H(1) -6.71624 -1.24540 -0.00040 >>>> C(1) -5.77739 0.69938 -0.00034 >>>> H(1) -6.71628 1.24523 -0.00039 >>>> C(1) -4.57363 1.39688 -0.00028 >>>> H(1) -4.56682 2.48218 -0.00029 >>>> C(1) -3.34414 0.71339 -0.00022 >>>> C(1) -2.12293 1.43662 -0.00018 >>>> C(1) -3.34412 -0.71346 -0.00021 >>>> C(1) -2.12289 -1.43666 -0.00014 >>>> C(1) -1.05872 2.02393 -0.00013 >>>> C(1) 0.16183 2.74774 -0.00010 >>>> C(1) -1.05866 -2.02394 -0.00006 >>>> C(1) 0.16190 -2.74772 -0.00004 >>>> C(1) 0.16567 4.15310 -0.00038 >>>> C(1) 0.16578 -4.15308 -0.00027 >>>> H(1) -0.78318 -4.67691 -0.00043 >>>> C(1) 1.37444 -4.83715 -0.00028 >>>> H(1) -0.78331 4.67691 -0.00066 >>>> C(1) 1.37431 4.83720 -0.00031 >>>> C(1) 2.56419 4.10860 0.00002 >>>> H(1) 1.38849 5.92301 -0.00055 >>>> C(1) 2.49611 2.71947 0.00026 >>>> H(1) 3.53196 4.59786 0.00008 >>>> N(1) 1.33136 2.05360 0.00019 >>>> H(1) 3.38890 2.10605 0.00051 >>>> C(1) 2.56430 -4.10851 -0.00008 >>>> H(1) 1.38865 -5.92296 -0.00045 >>>> C(1) 2.49618 -2.71939 0.00013 >>>> H(1) 3.53208 -4.59774 -0.00008 >>>> N(1) 1.33141 -2.05354 0.00016 >>>> H(1) 3.38895 -2.10595 0.00028 >>>> Pd(2) 1.33817 -0.00000 0.00023 newgto = "def2-TZVP" "def2-TZVP/J" end >>>> Cl(3) 1.43325 -0.00001 -2.35531 >>>> Cl(3) 1.43091 0.00002 2.35584 >>>> * >>>>=20 >>>>=20 >>>> ******************************************* >>>> Jason D'Acchioli >>>> Assistant Professor of Chemistry >>>> University of Wisconsin-Stevens Point >>>> 2001 Fourth Avenue >>>> Stevens Point, WI 54481 >>>> http://chemdac.uwsp.edu >>>>=20 >>>>=20 >>>=20 >>> ******************************************* >>> Jason D'Acchioli >>> Assistant Professor of Chemistry >>> University of Wisconsin-Stevens Point >>> 2001 Fourth Avenue >>> Stevens Point, WI 54481 >>> http://chemdac.uwsp.edu >>>=20 >>>=20 >>>=20 >>>=20 >>=20 >=20 > ******************************************* > Jason D'Acchioli > Assistant Professor of Chemistry > University of Wisconsin-Stevens Point > 2001 Fourth Avenue > Stevens Point, WI 54481 > http://chemdac.uwsp.edu >=20 >=20 >=20 ******************************************* Jason D'Acchioli Assistant Professor of Chemistry University of Wisconsin-Stevens Point 2001 Fourth Avenue Stevens Point, WI 54481 http://chemdac.uwsp.edu --Apple-Mail=_A715F733-AEF5-4111-93C5-E673BB9BCCE2 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 I tried both NRSCF and AHSCF in = ORCA, but I still have SCF problems. I'll try NWChem when I get the = chance, but I don't see why this wouldn't work in ORCA. Any more = thoughts? 

Jason


On Sep 16, 2011, at 2:10 PM, Olexandr Isayev = olexandr.isayev#case.edu wrote:

Jason:

DIIS is usually robust enough for most = "normal" molecules.
Perhaps, yours is unlucky one, please try NRSCF = or AHSCF instead.


Hopefully, this will = help,
Olexandr


________________________________
Olexandr Isayev, = Ph.D.
 
Department of Chemistry
Case Western Reserve = University
10900 Euclid Avenue
Cleveland, OH 44106-7078 = USA

Phone:   769 218-9812
Fax:    =    216 368-3006

http://olexandrisayev.com



On Fri, Sep 16, 2011 at 10:25, Jason D Acchioli = jdacchio[a]gmail.com <owner-chemistry.:.ccl.net>= ; wrote:
Diego, Frank, and = John,

= Many thanks for your suggestions. I tried Frank's suggestion, and = things were going smoothly until about SCF cycle 25, where the wild = oscillations again took over. I used the VerySlowConv keyword as well. = Any more thoughts?

Jason

On Sep 15, 2011, at = 3:38 AM, Frank Neese neese#%#mpi-muelheim.mpg.de wrote:

Dear Diego, 

That is - in principle - = correct, 

But what Jason should have done is to = specify it like: 

! RKS PW91 ZORA def2-SVP = def2-SVP/J TightSCF PrintMOs Grid5

The "ZORA" in the input line is important so that = ORCA uses the relativistically recontracted all electron basis sets. Of = course, alternatively one could use ECPs. The rest of the %rel block is = just duplicating defaults and is not necessary. 

Good = luck,
FN



=
Am 15.09.2011 um 09:25 schrieb DIEGOI GOMEZ darkego21(-)yahoo.com:

Hello Jason..

I'm missing the ECP for the Pd atoms in = the input file you provide us.
 
To my knowledge, the = def2-TZVP is not an all electron basis set, then you would have to add = in your input  something like  'ECP{def2-TZVP=3DPd}' to use in = ORCA the ECP that the program uses for this atom by = default. Without the ECP you can get a result but probably (if not = surely) it will be wrong!

Regards..

Diego.

Hi all,

I posted the following question = on the ORCA forum, but haven't heard anything (yet), so I'll throw it = out here. The output file is below the message. 

Jason

Hi all, 

I'm trying to run a = single point / TDDFT calc on a metal-organic system. However, the SCF = does not converge after 125 cycles. I've tried the PBE, RPBE, and revPBE = XC functionals, and the same thing happens-I get an oscillating SCF = cycle. The same thing happens when I try the hybrid B3LYP/G functional = and the RIJCOSX approximation. However, if I do a B3LYP/G without the = RIJCOSX, convergence is fine. 
What am I doing wrong? = If it is a problem with RI, can I still use any of PW91 or PBE XC = functionals (which, I believe, require auxiliary basis sets?)? The input = is attached as a zip file. 

Thanks, 

Jason

!RKS PW91 def2-SVP def2-SVP/J = TightSCF PrintMOs Grid5
%output
Print[P_OrbPopMO_M] = 1
Print[P_FragPopMO_M] = 1
end
%rel method ZORA #or = IORA
modelpot 1,1,1,1
modeldens = rhoZORA
velit 137.0359895 #speed of = light used
end
%tddft nroots = 15
maxdim = 64
end
! = PAL4
* = xyz 0 1
H(1)   =       -4.56675       -2.48229   =     -0.00028
C(1)       =   -4.57359       -1.39699       = -0.00028
C(1)   =       -5.77738       -0.69952   =     -0.00035
H(1)       =   -6.71624       -1.24540       = -0.00040
C(1)   =       -5.77739        0.69938   =     -0.00034
H(1)       =   -6.71628        1.24523       = -0.00039
C(1)   =       -4.57363        1.39688   =     -0.00028
H(1)       =   -4.56682        2.48218       = -0.00029
C(1)   =       -3.34414        0.71339   =     -0.00022
C(1)       =   -2.12293        1.43662       = -0.00018
C(1)   =       -3.34412       -0.71346   =     -0.00021
C(1)       =   -2.12289       -1.43666       = -0.00014
C(1)   =       -1.05872        2.02393   =     -0.00013
C(1)       =    0.16183        2.74774     =   -0.00010
C(1)   =       -1.05866       -2.02394   =     -0.00006
C(1)       =    0.16190       -2.74772       = -0.00004
C(1)   =        0.16567        4.15310 =       -0.00038
C(1)       =    0.16578       -4.15308       = -0.00027
H(1)   =       -0.78318       -4.67691   =     -0.00043
C(1)       =    1.37444       -4.83715       = -0.00028
H(1)   =       -0.78331        4.67691   =     -0.00066
C(1)       =   1.37431        4.83720       = -0.00031
C(1)   =        2.56419        4.10860 =        0.00002
H(1)       =    1.38849        5.92301     =   -0.00055
C(1)   =        2.49611        2.71947 =        0.00026
H(1)       =    3.53196        4.59786     =    0.00008
N(1)   =        1.33136        2.05360 =        0.00019
H(1)       =    3.38890        2.10605     =    0.00051
C(1)   =        2.56430       -4.10851   =     -0.00008
H(1)       =    1.38865       -5.92296       = -0.00045
C(1)   =        2.49618       -2.71939   =      0.00013
H(1)       =    3.53208       -4.59774       = -0.00008
N(1)   =        1.33141       -2.05354   =      0.00016
H(1)       =    3.38895       -2.10595       =  0.00028
Pd(2)   =       1.33817       -0.00000     =    0.00023 newgto "def2-TZVP" "def2-TZVP/J" = end
Cl(3)   =       1.43325       -0.00001     =   -2.35531
Cl(3)       =   1.43091        0.00002       =  2.35584
*


*******************************************
Jason = D'Acchioli
Assistant Professor of Chemistry
University of = Wisconsin-Stevens Point
2001 Fourth Avenue
Stevens Point, WI = 54481
http://chemdac.uwsp.edu



*************= ******************************
Jason D'Acchioli
Assistant Professor of Chemistry
University of = Wisconsin-Stevens Point
2001 Fourth Avenue
Stevens Point, WI = 54481
http://chemdac.uwsp.edu
=




*******************************************
Jason D'Acchioli
Assistant Professor of Chemistry
University of = Wisconsin-Stevens Point
2001 Fourth Avenue
Stevens Point, WI = 54481
http://chemdac.uwsp.edu



http://chemdac.uwsp.edu


= --Apple-Mail=_A715F733-AEF5-4111-93C5-E673BB9BCCE2-- From owner-chemistry@ccl.net Mon Sep 19 15:32:00 2011 From: "Wang, Yixuan yixuan.wang:-:asurams.edu" To: CCL Subject: CCL: Pure DFT functionals and ORCA Message-Id: <-45481-110919152400-13889-HPX2Rwt9q5nYQeRkWcA16Q[A]server.ccl.net> X-Original-From: "Wang, Yixuan" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_FDCE932536422147B5592DDC55D653842B8B19E3EXCH02asuramsed_" Date: Mon, 19 Sep 2011 19:23:45 +0000 MIME-Version: 1.0 Sent to CCL by: "Wang, Yixuan" [yixuan.wang|*|asurams.edu] --_000_FDCE932536422147B5592DDC55D653842B8B19E3EXCH02asuramsed_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable I did not well follow your question and answers. If you have not tried Slow= Conv, may try; otherwise need to adjust your initial geometry. Good luck. Yixuan Wang, Ph.D Associate Professor Department of Natural Science Albany State University Albany, GA 31705 Tel: 229-430-7843 > From: owner-chemistry+yixuan.wang=3D=3Dasurams.edu!^!ccl.net [mailto:owner-ch= emistry+yixuan.wang=3D=3Dasurams.edu!^!ccl.net] On Behalf Of Jason D Acchioli= jdacchio:gmail.com Sent: Monday, September 19, 2011 12:26 PM To: Wang, Yixuan Subject: CCL: Pure DFT functionals and ORCA Hi all, I tried both NRSCF and AHSCF in ORCA, but I still have SCF prob= lems. I'll try NWChem when I get the chance, but I don't see why this would= n't work in ORCA. Any more thoughts? Jason On Sep 16, 2011, at 2:10 PM, Olexandr Isayev olexandr.isayev#case.edu wrote= : Jason: DIIS is usually robust enough for most "normal" molecules. Perhaps, yours is unlucky one, please try NRSCF or AHSCF instead. Hopefully, this will help, Olexandr ________________________________ Olexandr Isayev, Ph.D. Department of Chemistry Case Western Reserve University 10900 Euclid Avenue Cleveland, OH 44106-7078 USA Phone: 769 218-9812 Fax: 216 368-3006 http://olexandrisayev.com On Fri, Sep 16, 2011 at 10:25, Jason D Acchioli jdacchio[a]gmail.com > = wrote: Diego, Frank, and John, Many thanks for your suggestions. I tried Frank's suggestion, and things we= re going smoothly until about SCF cycle 25, where the wild oscillations aga= in took over. I used the VerySlowConv keyword as well. Any more thoughts? Jason On Sep 15, 2011, at 3:38 AM, Frank Neese neese#%#mpi-muelheim.mpg.de wrote: Dear Diego, That is - in principle - correct, But what Jason should have done is to specify it like: ! RKS PW91 ZORA def2-SVP def2-SVP/J TightSCF PrintMOs Grid5 The "ZORA" in the input line is important so that ORCA uses the relativisti= cally recontracted all electron basis sets. Of course, alternatively one co= uld use ECPs. The rest of the %rel block is just duplicating defaults and i= s not necessary. Good luck, FN Am 15.09.2011 um 09:25 schrieb DIEGOI GOMEZ darkego21(-)yahoo.com: Hello Jason.. I'm missing the ECP for the Pd atoms in the input file you provide us. To my knowledge, the def2-TZVP is not an all electron basis set, then you w= ould have to add in your input something like 'ECP{def2-TZVP=3DPd}' to us= e in ORCA the ECP that the program uses for this atom by default. Without t= he ECP you can get a result but probably (if not surely) it will be wrong! Regards.. Diego. Hi all, I posted the following question on the ORCA forum, but haven't heard anythi= ng (yet), so I'll throw it out here. The output file is below the message. Jason Hi all, I'm trying to run a single point / TDDFT calc on a metal-organic system. Ho= wever, the SCF does not converge after 125 cycles. I've tried the PBE, RPBE= , and revPBE XC functionals, and the same thing happens-I get an oscillatin= g SCF cycle. The same thing happens when I try the hybrid B3LYP/G functiona= l and the RIJCOSX approximation. However, if I do a B3LYP/G without the RIJ= COSX, convergence is fine. What am I doing wrong? If it is a problem with RI, can I still use any of P= W91 or PBE XC functionals (which, I believe, require auxiliary basis sets?)= ? The input is attached as a zip file. Thanks, Jason !RKS PW91 def2-SVP def2-SVP/J TightSCF PrintMOs Grid5 %output Print[P_OrbPopMO_M] 1 Print[P_FragPopMO_M] 1 end %rel method ZORA #or IORA modelpot 1,1,1,1 modeldens rhoZORA velit 137.0359895 #speed of light used end %tddft nroots 15 maxdim 64 end ! PAL4 * xyz 0 1 H(1) -4.56675 -2.48229 -0.00028 C(1) -4.57359 -1.39699 -0.00028 C(1) -5.77738 -0.69952 -0.00035 H(1) -6.71624 -1.24540 -0.00040 C(1) -5.77739 0.69938 -0.00034 H(1) -6.71628 1.24523 -0.00039 C(1) -4.57363 1.39688 -0.00028 H(1) -4.56682 2.48218 -0.00029 C(1) -3.34414 0.71339 -0.00022 C(1) -2.12293 1.43662 -0.00018 C(1) -3.34412 -0.71346 -0.00021 C(1) -2.12289 -1.43666 -0.00014 C(1) -1.05872 2.02393 -0.00013 C(1) 0.16183 2.74774 -0.00010 C(1) -1.05866 -2.02394 -0.00006 C(1) 0.16190 -2.74772 -0.00004 C(1) 0.16567 4.15310 -0.00038 C(1) 0.16578 -4.15308 -0.00027 H(1) -0.78318 -4.67691 -0.00043 C(1) 1.37444 -4.83715 -0.00028 H(1) -0.78331 4.67691 -0.00066 C(1) 1.37431 4.83720 -0.00031 C(1) 2.56419 4.10860 0.00002 H(1) 1.38849 5.92301 -0.00055 C(1) 2.49611 2.71947 0.00026 H(1) 3.53196 4.59786 0.00008 N(1) 1.33136 2.05360 0.00019 H(1) 3.38890 2.10605 0.00051 C(1) 2.56430 -4.10851 -0.00008 H(1) 1.38865 -5.92296 -0.00045 C(1) 2.49618 -2.71939 0.00013 H(1) 3.53208 -4.59774 -0.00008 N(1) 1.33141 -2.05354 0.00016 H(1) 3.38895 -2.10595 0.00028 Pd(2) 1.33817 -0.00000 0.00023 newgto "def2-TZVP" "def= 2-TZVP/J" end Cl(3) 1.43325 -0.00001 -2.35531 Cl(3) 1.43091 0.00002 2.35584 * ******************************************* Jason D'Acchioli Assistant Professor of Chemistry University of Wisconsin-Stevens Point 2001 Fourth Avenue Stevens Point, WI 54481 http://chemdac.uwsp.edu ******************************************* Jason D'Acchioli Assistant Professor of Chemistry University of Wisconsin-Stevens Point 2001 Fourth Avenue Stevens Point, WI 54481 http://chemdac.uwsp.edu ******************************************* Jason D'Acchioli Assistant Professor of Chemistry University of Wisconsin-Stevens Point 2001 Fourth Avenue Stevens Point, WI 54481 http://chemdac.uwsp.edu ******************************************* Jason D'Acchioli Assistant Professor of Chemistry University of Wisconsin-Stevens Point 2001 Fourth Avenue Stevens Point, WI 54481 http://chemdac.uwsp.edu --_000_FDCE932536422147B5592DDC55D653842B8B19E3EXCH02asuramsed_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

I did not well follow your question and answers. If you have not tried S= lowConv, may try; otherwise need to adjust your initial geometry.

Good luck.

 <= /p>

Yixuan Wang, Ph.D

Assoc= iate Professor

Depar= tment of Natural Science

Alban= y State University

Alban= y, GA 31705

Tel: = 229-430-7843

 <= /p>

From: owner-ch= emistry+yixuan.wang=3D=3Dasurams.edu!^!ccl.net [mailto:owner-chemistry= 3;yixuan.wang=3D=3Dasurams.edu!^!ccl.net] On Behalf Of Jason D Acchioli jdacchio:gmail.com
Sent: Monday, September 19, 2011 12:26 PM
To: Wang, Yixuan
Subject: CCL: Pure DFT functionals and ORCA

 

Hi all,

 

   &nb= sp;        I tried both NRSCF and= AHSCF in ORCA, but I still have SCF problems. I'll try NWChem when I get t= he chance, but I don't see why this wouldn't work in ORCA. Any more thought= s? 

 

Jason

 

 

On Sep 16, 2011, at 2:10 PM, Olexandr Isayev olexand= r.isayev#case.edu wrote:



Jason:

DIIS is usually robust enough for most "normal" molecules.
Perhaps, yours is unlucky one, please try NRSCF or AHSCF instead.


Hopefully, this will help,
Olexandr


________________________________
Olexandr Isayev, Ph.D.
 
Department of Chemistry
Case Western Reserve University
10900 Euclid Avenue
Cleveland, OH 44106-7078 USA

Phone:   769 218-9812
Fax:       216 368-3006

http://olexandrisa= yev.com


On Fri, Sep 16, 2011 at 10:25, Jason D Acchioli jdac= chio[a]gmail.com <owner-chemistry.:.ccl.net> wrote:

Diego, Frank, and John,

 

Many thanks for your suggestions. I tried Frank's su= ggestion, and things were going smoothly until about SCF cycle 25, where th= e wild oscillations again took over. I used the VerySlowConv keyword as wel= l. Any more thoughts?

 

Jason

 

On Sep 15, 2011, at 3:38 AM, Frank Neese neese#%#mpi-muelheim.mpg.de<= /a> wrote:



Dear Diego, 

 

That is - in principle - correct, 

 

But what Jason should have done is to specify it lik= e: 

 

! RKS PW91 ZORA def2-SVP def2-SVP/J TightSCF PrintMO= s Grid5

 

The "ZORA" in the input line is important = so that ORCA uses the relativistically recontracted all electron basis sets= . Of course, alternatively one could use ECPs. The rest of the %rel block i= s just duplicating defaults and is not necessary. 

 

Good luck,

FN

 

 

 

 



Hello Jason..<= /o:p>

 

I'm missing the ECP= for the Pd atoms in the input file you provide us.

 

To my knowledge, th= e def2-TZVP is not an all electron basis set, then you would have to add in= your input  something like  'ECP{def2-TZVP=3DPd}' to use in ORCA the ECP that the program uses for this atom by default. Wit= hout the ECP you can get a result but probably (if not surely) it will be w= rong!

 

Regards..

 

Diego.

 

Hi all,

 

I posted the following question on the ORCA forum, but haven't heard any= thing (yet), so I'll throw it out here. The output file is below the messag= e. 

 

Jason

 

Hi all, 

I'm trying to run a single point / TDDFT calc on a metal-organic system. Ho= wever, the SCF does not converge after 125 cycles. I've tried the PBE, RPBE= , and revPBE XC functionals, and the same thing happens-I get an oscillatin= g SCF cycle. The same thing happens when I try the hybrid B3LYP/G functional and the RIJCOSX approximation. Ho= wever, if I do a B3LYP/G without the RIJCOSX, convergence is fine.  What am I doing wrong? If it is a problem with RI, can I still use any of P= W91 or PBE XC functionals (which, I believe, require auxiliary basis sets?)= ? The input is attached as a zip file. 

Thanks, 

Jason

 

!RKS PW91 def2-SVP def2-SVP/J TightSCF PrintMOs Grid5

%output

Print[P_OrbPopMO_M] 1

Print[P_FragPopMO_M] 1

end=

%rel method ZORA #or IORA

modelpot 1,1,1,1

modeldens rhoZORA

velit 137.0359895 #speed of light used

end=

%tddft nroots 15

maxdim 64

end=

! PAL4

* xyz 0 1

H(1)         -4.56675    =   -2.48229       -0.00028

C(1)         -4.57359    =   -1.39699       -0.00028

C(1)         -5.77738    =   -0.69952       -0.00035

H(1)         -6.71624    =   -1.24540       -0.00040

C(1)         -5.77739    =    0.69938       -0.00034

H(1)         -6.71628    =    1.24523       -0.00039

C(1)         -4.57363    =    1.39688       -0.00028

H(1)         -4.56682    =    2.48218       -0.00029

C(1)         -3.34414    =    0.71339       -0.00022

C(1)         -2.12293    =    1.43662       -0.00018

C(1)         -3.34412    =   -0.71346       -0.00021

C(1)         -2.12289    =   -1.43666       -0.00014

C(1)         -1.05872    =    2.02393       -0.00013

C(1)          0.16183   &= nbsp;    2.74774       -0.00010

C(1)         -1.05866    =   -2.02394       -0.00006

C(1)          0.16190   &= nbsp;   -2.74772       -0.00004

C(1)          0.16567   &= nbsp;    4.15310       -0.00038

C(1)          0.16578   &= nbsp;   -4.15308       -0.00027

H(1)         -0.78318    =   -4.67691       -0.00043

C(1)          1.37444   &= nbsp;   -4.83715       -0.00028

H(1)         -0.78331    =    4.67691       -0.00066

C(1)         1.37431     =    4.83720       -0.00031

C(1)          2.56419   &= nbsp;    4.10860        0.00002

H(1)          1.38849   &= nbsp;    5.92301       -0.00055

C(1)          2.49611   &= nbsp;    2.71947        0.00026

H(1)          3.53196   &= nbsp;    4.59786        0.00008

N(1)          1.33136   &= nbsp;    2.05360        0.00019

H(1)          3.38890   &= nbsp;    2.10605        0.00051

C(1)          2.56430   &= nbsp;   -4.10851       -0.00008

H(1)          1.38865   &= nbsp;   -5.92296       -0.00045

C(1)          2.49618   &= nbsp;   -2.71939        0.00013

H(1)          3.53208   &= nbsp;   -4.59774       -0.00008

N(1)          1.33141   &= nbsp;   -2.05354        0.00016

H(1)          3.38895   &= nbsp;   -2.10595        0.00028

Pd(2)         1.33817    =   -0.00000        0.00023 newgto "def2-TZVP&= quot; "def2-TZVP/J" end

Cl(3)         1.43325    =   -0.00001       -2.35531

Cl(3)         1.43091    =    0.00002        2.35584

*

 

 

*******************************************
Jason D'Acchioli
Assistant Professor of Chemistry
University of Wisconsin-Stevens Point
2001 Fourth Avenue
Stevens Point, WI 54481
http://chemdac.uwsp.= edu

 

 

**= *****************************************
Jason D'Acchioli
Assistant Professor of Chemistry
University of Wisconsin-Stevens Point
2001 Fourth Avenue
Stevens Point, WI 54481
http://chemdac.uwsp.= edu


 

 

 

 

*****************************= **************
Jason D'Acchioli
Assistant Professor of Chemistry
University of Wisconsin-Stevens Point
2001 Fourth Avenue
Stevens Point, WI 54481
http://chemdac.uwsp.= edu


 

 

 

*******************************************
Jason D'Acchioli
Assistant Professor of Chemistry University of Wisconsin-Stevens Point
2001 Fourth Avenue
Stevens Point, WI 54481
http:/= /chemdac.uwsp.edu


 

--_000_FDCE932536422147B5592DDC55D653842B8B19E3EXCH02asuramsed_--