From owner-chemistry@ccl.net Thu Sep 24 08:32:00 2009 From: "Rajarshi Guha rajarshi.guha[a]gmail.com" To: CCL Subject: CCL: opensource 3D-QSAR availability Message-Id: <-40346-090924075329-15714-FEyjc+/TggjDV3qDFEtT0Q- -server.ccl.net> X-Original-From: Rajarshi Guha Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Thu, 24 Sep 2009 07:01:16 -0400 Mime-Version: 1.0 (Apple Message framework v936) Sent to CCL by: Rajarshi Guha [rajarshi.guha*gmail.com] On Sep 22, 2009, at 9:44 PM, Thomas Leonard leonard.jt ~~ gmail.com wrote: > Hi CCLers, > > Is there any opensource 3D-QSAR tools or 2D-QSAR to generate > decriptors available now http://rguha.net/code/java/cdkdesc.html is one possibility for a variety of descriptors ---------------------------------------------------- Rajarshi Guha | NIH Chemical Genomics Center http://www.rguha.net | http://ncgc.nih.gov ---------------------------------------------------- AIBOHPHOBIA - the fear of palindromes. From owner-chemistry@ccl.net Thu Sep 24 09:49:01 2009 From: "Abhinav Kumar abhinavmarshal]~[gmail.com" To: CCL Subject: CCL: ESR study Message-Id: <-40347-090924094704-16886-026wGHB4ObVExPEw18/13Q]^[server.ccl.net> X-Original-From: "Abhinav Kumar" Date: Thu, 24 Sep 2009 09:47:00 -0400 Sent to CCL by: "Abhinav Kumar" [abhinavmarshal.:.gmail.com] Dear All, I want to investigate ESR for my complex containing Fe(II) and Cu(II) in same molecular entity. The complex also contains C, H, N and S atoms. I shall be grateful if you kindly suggest me the suitable basis set and keywords for the same. Abhinav Kumar abhinavmarshal,+,gmail.com Department of Chemistry Faculty of Science Lucknow University Lucknow 226 007 India From owner-chemistry@ccl.net Thu Sep 24 10:29:01 2009 From: "Dan T Major majort.:.mail.biu.ac.il" To: CCL Subject: CCL:G: orbital energy printing options in Gaussian03 Message-Id: <-40348-090924054026-3262-++VW2ui4ZzaA+2eCZTbOow^^^server.ccl.net> X-Original-From: "Dan T Major" Date: Thu, 24 Sep 2009 05:40:22 -0400 Sent to CCL by: "Dan T Major" [majort]^[mail.biu.ac.il] Hi, does anyone know how to get Gaussian03 to print the breakdown of the orbital energies from a HF/DFT calculation into the different contributions (one [kinetic and potential]- and two-electron terms)? Thanks, Dan From owner-chemistry@ccl.net Thu Sep 24 16:23:01 2009 From: "Delwar Hossain hossaind2004__yahoo.com" To: CCL Subject: CCL:G: LanL2TZ(f) basis set with G03 Message-Id: <-40349-090924161403-16720-uhQ/2i1PnZfP2RtelKC9Vw(!)server.ccl.net> X-Original-From: Delwar Hossain Content-Type: multipart/alternative; boundary="0-1701694491-1253812827=:56548" Date: Thu, 24 Sep 2009 10:20:27 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Delwar Hossain [hossaind2004+/-yahoo.com] --0-1701694491-1253812827=:56548 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear CCL audience, I am trying to use the LanL2TZ(f) basis set for Au with different transitio= n metal atoms. But I always get the same error. Please look at an example o= f my input file and the error message as given below. %chk=3DAuIr %mem=3D200MB %Nprocl=3D1 # SVWN/GEN OPT=A0 SCF=3DQC AuIrtest 0 1 Au=A0=A0 0.0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0.0 Ir=A0 0.000000000=A0=A0 0.000000000=A0 -1.5 =A0 Au 0 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 2.8090000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 1.5950000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.5327000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.2826000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.0598000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 3.6840000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 1.6660000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.5989000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.0977000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.0279000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 D=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 1.2870000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 D=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.4335000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 D=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.1396000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 F=A0=A0 1=A0=A0 1.00 **** =A0 AU 0 AU-ECP=A0=A0=A0=A0 4=A0=A0=A0=A0 60 g potential =A0 5 1=A0=A0=A0 622.6287956=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -60.0000000 2=A0=A0=A0 136.2843607=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -555.5292312 2=A0=A0=A0=A0 33.1549781=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -168.0019785 2=A0=A0=A0=A0=A0 9.9894895=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -63.0399875 2=A0=A0=A0=A0=A0 3.0481312=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -4.2516681 s-g potential =A0 6 0=A0=A0=A0 194.7374304=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 3.0000000 1=A0=A0=A0 351.5327447=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 38.6020880 2=A0=A0=A0 122.3270402=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 864.8370727 2=A0=A0=A0=A0 32.0914617=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 374.9935520 2=A0=A0=A0=A0=A0 5.2451812=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 289.7910100 2=A0=A0=A0=A0=A0 4.4916223=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -152.4532773 p-g potential =A0 4 0=A0=A0=A0 420.6158801=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 2.0000000 1=A0=A0=A0 109.4417815=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 73.8885625 2=A0=A0=A0=A0 34.1714280=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 326.6729872 2=A0=A0=A0=A0=A0 5.9879750=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 126.5814591 d-g potential =A0 5 0=A0=A0=A0 219.2666158=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 3.0000000 1=A0=A0=A0 122.7297786=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 55.6793149 2=A0=A0=A0=A0 63.1063369=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 449.1987335 2=A0=A0=A0=A0 18.3684520=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 215.0269091 2=A0=A0=A0=A0=A0 4.4972844=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 64.0840995 f-g potential =A0 5 0=A0=A0=A0 108.5506037=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 4.0000000 1=A0=A0=A0=A0 56.4795527=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 51.8065335 2=A0=A0=A0=A0 29.2069159=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 231.2183113 2=A0=A0=A0=A0=A0 9.5440543=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 119.0047386 2=A0=A0=A0=A0=A0 2.8965118=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 15.3424188 **** Ir 0 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 2.3500000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 1.5820000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.5018000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.2500000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.0598000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 2.7920000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 1.5410000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.5100000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.0980000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.0290000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 D=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 1.2400000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 D=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.4647000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 D=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.1529000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 F=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.9380000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 **** Ir 0 Ir-ECP=A0=A0=A0=A0 4=A0=A0=A0=A0 60 g potential =A0 5 1=A0=A0=A0 823.5880147=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.1578014 2=A0=A0=A0 364.6613336=A0=A0=A0=A0=A0=A0=A0=A0=A0 -1517.5270446 2=A0=A0=A0=A0 55.7082801=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -316.5306529 2=A0=A0=A0=A0 12.0464544=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -91.8880941 2=A0=A0=A0=A0=A0 3.5120610=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -9.2241773 s-g potential =A0 6 0=A0=A0=A0 188.0490770=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 3.1578014 1=A0=A0=A0 340.4194712=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 26.8322577 2=A0=A0=A0 128.2373673=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 800.4250007 2=A0=A0=A0=A0 33.8644961=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 369.4050683 2=A0=A0=A0=A0=A0 4.7560005=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 242.4171899 2=A0=A0=A0=A0=A0 3.9649974=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -118.2173282 p-g potential =A0 5 0=A0=A0=A0 289.7291139=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 2.1578014 1=A0=A0=A0=A0 87.4633789=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 61.9678610 2=A0=A0=A0=A0 30.4363766=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 269.0581986 2=A0=A0=A0=A0=A0 4.0553412=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 231.1654793 2=A0=A0=A0=A0=A0 3.5525341=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -133.6952667 d-g potential =A0 5 0=A0=A0=A0 136.4017106=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 3.1578014 1=A0=A0=A0=A0 95.0776925=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 45.9349803 2=A0=A0=A0=A0 49.2258410=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 359.0344668 2=A0=A0=A0=A0 15.0874145=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 176.4740119 2=A0=A0=A0=A0=A0 4.0405764=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 54.5155286 f-g potential =A0 5 0=A0=A0=A0 127.3507908=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 3.9546197 1=A0=A0=A0=A0 66.2364374=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 52.9773655 2=A0=A0=A0=A0 34.4299229=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 274.8643383 2=A0=A0=A0=A0 10.1995721=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 137.2047338 2=A0=A0=A0=A0=A0 2.5409702=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 14.8633305 **** Error message: =A0General basis read from cards:=A0 (5D, 7F) =A0Warning:=A0 center=A0=A0 2 has no basis functions! =A0There are=A0=A0=A0 18 symmetry adapted basis functions of A1=A0 symmetry= . =A0There are=A0=A0=A0=A0 4 symmetry adapted basis functions of A2=A0 symmet= ry. =A0There are=A0=A0=A0 10 symmetry adapted basis functions of B1=A0 symmetry= . =A0There are=A0=A0=A0 10 symmetry adapted basis functions of B2=A0 symmetry= . =A0Integral buffers will be=A0=A0=A0 262144 words long. =A0Raffenetti 2 integral format. =A0Two-electron integral symmetry is turned on. =A0There are=A0 78 occupied orbitals but only=A0 42 basis functions! =A0Error termination via Lnk1e in /usr/local/apps/g03/l301.exe at Thu Sep 2= 4 11:58:24 2009. =A0Job cpu time:=A0 0 days=A0 0 hours=A0 0 minutes=A0 2.5 seconds. =A0File lengths (MBytes):=A0 RWF=3D=A0=A0=A0=A0 14 Int=3D=A0=A0=A0=A0=A0 0 = D2E=3D=A0=A0=A0=A0=A0 0 Chk=3D=A0=A0=A0=A0=A0 1 Scr=3D=A0=A0=A0=A0=A0 1 I therefore request you to send your comments or advice to overcome this di= fficulties. Thank you in advance. With best regards, Delwar=0A=0A=0A --0-1701694491-1253812827=:56548 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear CCL audience,
I am trying to use the LanL2TZ(f) basis set for Au with different tran= sition metal atoms. But I always get the same error. Please look at an exam= ple of my input file and the error message as given below.
%chk=3DAuIr
%mem=3D200MB
%Nprocl=3D1
# SVWN/GEN OPT  SCF= =3DQC
AuIrtest
0 1
Au   0.0       &nb= sp;   0.0         &n= bsp; 0.0
Ir  0.000000000   0.000000000  -1.5
 
Au 0
S   1   1.00
    &n= bsp; 2.8090000          &= nbsp;   1.0000000
S   1   1.00
 &n= bsp;    1.5950000       &= nbsp;      1.0000000
S   1  = ; 1.00
      0.5327000    &= nbsp;         1.0000000
S &= nbsp; 1   1.00
      0.2826000 &= nbsp;            1.0= 000000
S   1   1.00
     = ; 0.0598000          &nbs= p;   1.0000000
P   1   1.00
  = ;    3.6840000           = ;   1.0000000
P   1   1.00
  =     1.6660000        = ;      1.0000000
P   1   1.= 00
      0.5989000     = ;         1.0000000
P  = ; 1   1.00
      0.0977000  = ;            1.00000= 00
P   1   1.00
      0.= 0279000           &n= bsp;  1.0000000
D   1   1.00
  &nb= sp;   1.2870000        &n= bsp;     1.0000000
D   1   1.00
      0.4335000  =             1.000000= 0
D   1   1.00
      0.1= 396000           &nb= sp;  1.0000000
F   1   1.00
****
 
AU 0
AU-ECP     4     60g potential
  5
1    622.6287956  &nbs= p;         -60.0000000
2 &n= bsp;  136.2843607         = ;  -555.5292312
2     33.1549781  &nb= sp;        -168.0019785
2  =     9.9894895        = ;    -63.0399875
2      3.048131= 2             -= 4.2516681
s-g potential
  6
0    194.7374304&n= bsp;            = ; 3.0000000
1    351.5327447     = ;        38.6020880
2    122.3270402     = ;       864.8370727
2   &nb= sp; 32.0914617          &= nbsp; 374.9935520
2      5.2451812  &= nbsp;         289.7910100
2 = ;     4.4916223      &nbs= p;    -152.4532773
p-g potential
  4
0 &n= bsp;  420.6158801         = ;     2.0000000
1    109.4417815 = ;            73.8885= 625
2     34.1714280     &n= bsp;      326.6729872
2    =   5.9879750           = ; 126.5814591
d-g potential
  5
0    219.26661= 58            &= nbsp; 3.0000000
1    122.7297786    &= nbsp;        55.6793149
2  =    63.1063369        &nbs= p;   449.1987335
2     18.3684520 &nb= sp;          215.0269091
2&= nbsp;     4.4972844      =        64.0840995
f-g potential
  = 5
0    108.5506037      &nb= sp;       4.0000000
1   &nb= sp; 56.4795527          &nbs= p;  51.8065335
2     29.2069159  &nbs= p;         231.2183113
2 &n= bsp;    9.5440543       &= nbsp;    119.0047386
2      2.89= 65118           &nbs= p; 15.3424188
****
Ir 0
S   1   1.00
    &n= bsp; 2.3500000          &= nbsp;   1.0000000
S   1   1.00
 &n= bsp;    1.5820000       &= nbsp;      1.0000000
S   1  = ; 1.00
      0.5018000    &= nbsp;         1.0000000
S &= nbsp; 1   1.00
      0.2500000 &= nbsp;            1.0= 000000
S   1   1.00
     = ; 0.0598000          &nbs= p;   1.0000000
P   1   1.00
  = ;    2.7920000           = ;   1.0000000
P   1   1.00
  =     1.5410000        = ;      1.0000000
P   1   1.= 00
      0.5100000     = ;         1.0000000
P  = ; 1   1.00
      0.0980000  = ;            1.00000= 00
P   1   1.00
      0.= 0290000           &n= bsp;  1.0000000
D   1   1.00
  &nb= sp;   1.2400000        &n= bsp;     1.0000000
D   1   1.00
      0.4647000  =             1.000000= 0
D   1   1.00
      0.1= 529000           &nb= sp;  1.0000000
F   1   1.00
  &nbs= p;   0.9380000        &nb= sp;     1.0000000
****

Ir 0
Ir-ECP &n= bsp;   4     60
g potential
  51    823.5880147       &= nbsp;     -0.1578014
2    364.6613336=           -1517.5270446
2&n= bsp;    55.7082801       =     -316.5306529
2     12.0464544          &nbs= p; -91.8880941
2      3.5120610  &nbs= p;          -9.2241773
s-g = potential
  6
0    188.0490770   &= nbsp;          3.1578014
1&= nbsp;   340.4194712       &nbs= p;     26.8322577
2    128.2373673&nb= sp;           800.4250007=
2     33.8644961      = ;      369.4050683
2    &nb= sp; 4.7560005          &n= bsp; 242.4171899
2      3.9649974  &n= bsp;        -118.2173282
p-g potential
  5
0    289.7291139   =            2.1578014
1=      87.4633789      &nbs= p;      61.9678610
2     30= .4363766            = 269.0581986
2      4.0553412   &= nbsp;        231.1654793
2  = ;    3.5525341       &nbs= p;   -133.6952667
d-g potential
  5
0  &n= bsp; 136.4017106          = ;    3.1578014
1     95.0776925 =             45.93498= 03
2     49.2258410          &nbs= p; 359.0344668
2     15.0874145   &nb= sp;        176.4740119
2  &= nbsp;   4.0405764        =      54.5155286
f-g potential
  5
0 =    127.3507908        &nb= sp;     3.9546197
1     66.23643= 74             = 52.9773655
2     34.4299229    &= nbsp;       274.8643383
2   = ;  10.1995721         &nb= sp;  137.2047338
2      2.5409702 &nb= sp;           14.8633305
****
Error message:
 General basis read from cards:  (5D, 7F)
 Warning:&= nbsp; center   2 has no basis functions!
 There are =    18 symmetry adapted basis functions of A1  symmetry.
&= nbsp;There are     4 symmetry adapted basis functions o= f A2  symmetry.
 There are    10 symmetry adapt= ed basis functions of B1  symmetry.
 There are  &nbs= p; 10 symmetry adapted basis functions of B2  symmetry.
 Integ= ral buffers will be    262144 words long.
 Raffenett= i 2 integral format.
 Two-electron integral symmetry is turned on.<= BR> There are  78 occupied orbitals but only  42 basis funct= ions!
 Error termination via Lnk1e in /usr/local/apps/g03/l301.exe = at Thu Sep 24 11:58:24 2009.
 Job cpu time:  0 days  0 ho= urs  0 minutes  2.5 seconds.
 File lengths (MBytes):  RWF=3D     14 Int=3D   =    0 D2E=3D      0 Chk=3D  &nb= sp;   1 Scr=3D      1
I therefore request you to send your comments or advice to overcome th= is difficulties.
Thank you in advance.
With best regards,
Delwar

=0A=0A --0-1701694491-1253812827=:56548-- From owner-chemistry@ccl.net Thu Sep 24 18:07:01 2009 From: "Mahmoud A. A. Ibrahim m.ibrahim1982[*]yahoo.com" To: CCL Subject: CCL:G: LanL2TZ(f) basis set with G03 Message-Id: <-40350-090924180426-18700-F/qWEJP/0wy/7shTO653YQ##server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary="0-1399516370-1253826592=:2581" Date: Thu, 24 Sep 2009 14:09:52 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim1982!A!yahoo.com] --0-1399516370-1253826592=:2581 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Delwar Regarding to error, there are basis functions missing. I am afraid you forgot to use "pseudo=3Dread" in your route section, or use= GenECP instead of Gen keyword. Also, I think you should write down Au and Ir basis sets firstly, and then = ECP, for example: **** Ir 0=20 S 1 1.00 2.3500000 1.0000000 =20 S 1 1.00 1.5820000 1.0000000 =20 S 1 1.00 0.5018000 1.0000000 =20 S 1 1.00 0.2500000 1.0000000 =20 S 1 1.00 0.0598000 1.0000000 =20 P 1 1.00 2.7920000 1.0000000 =20 P 1 1.00 1.5410000 1.0000000 =20 P 1 1.00 0.5100000 1.0000000 =20 P 1 1.00 0.0980000 1.0000000 =20 P 1 1.00 0.0290000 1.0000000 =20 D 1 1.00 1.2400000 1.0000000 =20 D 1 1.00 0.4647000 1.0000000 =20 D 1 1.00 0.1529000 1.0000000 =20 F 1 1.00 0.9380000 1.0000000 =20 **** Au 0=20 S 1 1.00 2.8090000 1.0000000 =20 S 1 1.00 1.5950000 1.0000000 =20 S 1 1.00 0.5327000 1.0000000 =20 S 1 1.00 0.2826000 1.0000000 =20 S 1 1.00 0.0598000 1.0000000 =20 P 1 1.00 3.6840000 1.0000000 =20 P 1 1.00 1.6660000 1.0000000 =20 P 1 1.00 0.5989000 1.0000000 =20 P 1 1.00 0.0977000 1.0000000 =20 P 1 1.00 0.0279000 1.0000000 =20 D 1 1.00 1.2870000 1.0000000 =20 D 1 1.00 0.4335000 1.0000000 =20 D 1 1.00 0.1396000 1.0000000 =20 F 1 1.00 1.0500000 1.0000000 =20 **** IR 0 IR-ECP 4 60 g potential 5 1 823.5880147 -0.1578014 =20 2 364.6613336 -1517.5270446 =20 2 55.7082801 -316.5306529 =20 2 12.0464544 -91.8880941 =20 2 3.5120610 -9.2241773 =20 s-g potential 6 0 188.0490770 3.1578014 =20 1 340.4194712 26.8322577 =20 2 128.2373673 800.4250007 =20 2 33.8644961 369.4050683 =20 2 4.7560005 242.4171899 =20 2 3.9649974 -118.2173282 =20 p-g potential 5 0 289.7291139 2.1578014 =20 1 87.4633789 61.9678610 =20 2 30.4363766 269.0581986 =20 2 4.0553412 231.1654793 =20 2 3.5525341 -133.6952667 =20 d-g potential 5 0 136.4017106 3.1578014 =20 1 95.0776925 45.9349803 =20 2 49.2258410 359.0344668 =20 2 15.0874145 176.4740119 =20 2 4.0405764 54.5155286 =20 f-g potential 5 0 127.3507908 3.9546197 =20 1 66.2364374 52.9773655 =20 2 34.4299229 274.8643383 =20 2 10.1995721 137.2047338 =20 2 2.5409702 14.8633305 =20 AU 0 AU-ECP 4 60 g potential 5 1 622.6287956 -60.0000000 =20 2 136.2843607 -555.5292312 =20 2 33.1549781 -168.0019785 =20 2 9.9894895 -63.0399875 =20 2 3.0481312 -4.2516681 =20 s-g potential 6 0 194.7374304 3.0000000 =20 1 351.5327447 38.6020880 =20 2 122.3270402 864.8370727 =20 2 32.0914617 374.9935520 =20 2 5.2451812 289.7910100 =20 2 4.4916223 -152.4532773 =20 p-g potential 4 0 420.6158801 2.0000000 =20 1 109.4417815 73.8885625 =20 2 34.1714280 326.6729872 =20 2 5.9879750 126.5814591 =20 d-g potential 5 0 219.2666158 3.0000000 =20 1 122.7297786 55.6793149 =20 2 63.1063369 449.1987335 =20 2 18.3684520 215.0269091 =20 2 4.4972844 64.0840995 =20 f-g potential 5 0 108.5506037 4.0000000 =20 1 56.4795527 51.8065335 =20 2 29.2069159 231.2183113 =20 2 9.5440543 119.0047386 =20 2 2.8965118 15.3424188 =20 I hope this can solve your problem. Sincerely; M. Ibrahim Mahmoud A. A. Ibrahim Current Address School of Chemistry, University of Manchester,=20 Oxford Road, Manchester, M13 9PL, United Kingdom. Mahmoud.Ibrahim-2++postgrad.manchester.ac.uk=20 =20 Home Address =20 Chemistry Department, Faculty of Science,=20 Minia University,=20 Minia 61519,Egypt.=20 M.Ibrahim1982++yahoo.com=20 Mobile Phone No.: +20102554083 =20 Land Phone No.: +20226635916=20 Fax No.: +20862342601 --- On Thu, 9/24/09, Delwar Hossain hossaind2004__yahoo.com wrote: > From: Delwar Hossain hossaind2004__yahoo.com Subject: CCL:G: LanL2TZ(f) basis set with G03 To: "Ibrahim, Mahmoud A. A. " Date: Thursday, September 24, 2009, 6:20 PM Dear CCL audience,=0AI am trying to use the LanL2TZ(f) basis set for Au wit= h different transition metal atoms. But I always get the same error. Please= look at an example of my input file and the error message as given below.= =0A%chk=3DAuIr %mem=3D200MB %Nprocl=3D1 # SVWN/GEN OPT=A0 SCF=3DQC=0AAuIrtest=0A0 1 Au=A0=A0 0.0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0.0 Ir=A0 0.000000000=A0=A0 0.000000000=A0 -1.5=0A=A0=0AAu 0 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 2.8090000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 1.5950000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.5327000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.2826000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.0598000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0=0A 3.6840000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.00000= 00 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 1.6660000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.5989000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.0977000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.0279000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 D=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 1.2870000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 D=A0=A0=0A 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.4335000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 D=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.1396000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 F=A0=A0 1=A0=A0 1.00 ****=0A=A0=0AAU 0 AU-ECP=A0=A0=A0=A0 4=A0=A0=A0=A0 60 g potential =A0 5 1=A0=A0=A0 622.6287956=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -60.0000000 2=A0=A0=A0 136.2843607=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -555.5292312 2=A0=A0=A0=A0 33.1549781=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -168.0019785 2=A0=A0=A0=A0=A0 9.9894895=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -63.0399875 2=A0=A0=A0=A0=A0 3.0481312=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -4.2516681 s-g potential =A0 6 0=A0=A0=A0 194.7374304=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 3.0000000 1=A0=A0=A0 351.5327447=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=0A 38.6020880 2=A0=A0=A0 122.3270402=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 864.8370727 2=A0=A0=A0=A0 32.0914617=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 374.9935520 2=A0=A0=A0=A0=A0 5.2451812=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 289.7910100 2=A0=A0=A0=A0=A0 4.4916223=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -152.4532773 p-g potential =A0 4 0=A0=A0=A0 420.6158801=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 2.0000000 1=A0=A0=A0 109.4417815=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 73.8885625 2=A0=A0=A0=A0 34.1714280=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 326.6729872 2=A0=A0=A0=A0=A0=0A 5.9879750=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 126.5814591 d-g potential =A0 5 0=A0=A0=A0 219.2666158=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 3.0000000 1=A0=A0=A0 122.7297786=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 55.6793149 2=A0=A0=A0=A0 63.1063369=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 449.1987335 2=A0=A0=A0=A0 18.3684520=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 215.0269091 2=A0=A0=A0=A0=A0 4.4972844=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 64.0840995 f-g potential =A0 5 0=A0=A0=A0 108.5506037=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 4.0000000 1=A0=A0=A0=A0=0A 56.4795527=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 51.8065335 2=A0=A0=A0=A0 29.2069159=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 231.2183113 2=A0=A0=A0=A0=A0 9.5440543=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 119.0047386 2=A0=A0=A0=A0=A0 2.8965118=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 15.3424188 **** =0AIr 0 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 2.3500000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 1.5820000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.5018000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.2500000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 S=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.0598000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0=0A 2.7920000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.00000= 00 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 1.5410000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.5100000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.0980000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 P=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.0290000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 D=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 1.2400000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 D=A0=A0=0A 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.4647000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 D=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.1529000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 F=A0=A0 1=A0=A0 1.00 =A0=A0=A0=A0=A0 0.9380000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0000000 **** Ir 0 Ir-ECP=A0=A0=A0=A0 4=A0=A0=A0=A0 60 g potential =A0 5 1=A0=A0=A0 823.5880147=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.1578014 2=A0=A0=A0 364.6613336=A0=A0=A0=A0=A0=A0=A0=A0=A0 -1517.5270446 2=A0=A0=A0=A0 55.7082801=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -316.5306529 2=A0=A0=A0=A0=0A 12.0464544=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -91.8880941 2=A0=A0=A0=A0=A0 3.5120610=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -9.2241773 s-g potential =A0 6 0=A0=A0=A0 188.0490770=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 3.1578014 1=A0=A0=A0 340.4194712=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 26.8322577 2=A0=A0=A0 128.2373673=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 800.4250007 2=A0=A0=A0=A0 33.8644961=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 369.4050683 2=A0=A0=A0=A0=A0 4.7560005=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 242.4171899 2=A0=A0=A0=A0=A0 3.9649974=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -118.2173282 p-g=0A potential =A0 5 0=A0=A0=A0 289.7291139=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 2.1578014 1=A0=A0=A0=A0 87.4633789=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 61.9678610 2=A0=A0=A0=A0 30.4363766=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 269.0581986 2=A0=A0=A0=A0=A0 4.0553412=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 231.1654793 2=A0=A0=A0=A0=A0 3.5525341=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -133.6952667 d-g potential =A0 5 0=A0=A0=A0 136.4017106=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 3.1578014 1=A0=A0=A0=A0 95.0776925=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 45.9349803 2=A0=A0=A0=A0=0A 49.2258410=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 359.0344668 2=A0=A0=A0=A0 15.0874145=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 176.4740119 2=A0=A0=A0=A0=A0 4.0405764=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 54.5155286 f-g potential =A0 5 0=A0=A0=A0 127.3507908=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 3.9546197 1=A0=A0=A0=A0 66.2364374=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 52.9773655 2=A0=A0=A0=A0 34.4299229=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 274.8643383 2=A0=A0=A0=A0 10.1995721=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 137.2047338 2=A0=A0=A0=A0=A0 2.5409702=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=0A 14.863330= 5 **** Error message:=0A=A0General basis read from cards:=A0 (5D, 7F) =A0Warning:=A0 center=A0=A0 2 has no basis functions! =A0There are=A0=A0=A0 18 symmetry adapted basis functions of A1=A0 symmetry= .. =A0There are=A0=A0=A0=A0 4 symmetry adapted basis functions of A2=A0 symmet= ry. =A0There are=A0=A0=A0 10 symmetry adapted basis functions of B1=A0 symmetry= .. =A0There are=A0=A0=A0 10 symmetry adapted basis functions of B2=A0 symmetry= .. =A0Integral buffers will be=A0=A0=A0 262144 words long. =A0Raffenetti 2 integral format. =A0Two-electron integral symmetry is turned on. =A0There are=A0 78 occupied orbitals but only=A0 42 basis functions! =A0Error termination via Lnk1e in /usr/local/apps/g03/l301.exe at Thu Sep 2= 4 11:58:24 2009. =A0Job cpu time:=A0 0 days=A0 0 hours=A0 0 minutes=A0 2.5 seconds. =A0File lengths=0A (MBytes):=A0 RWF=3D=A0=A0=A0=A0 14 Int=3D=A0=A0=A0=A0=A0= 0 D2E=3D=A0=A0=A0=A0=A0 0 Chk=3D=A0=A0=A0=A0=A0 1 Scr=3D=A0=A0=A0=A0=A0 1 =0AI therefore request you to send your comments or advice to overcome this= difficulties.=0AThank you in advance.=0AWith best regards,=0ADelwar =0A=0A =0A=0A=0A --0-1399516370-1253826592=:2581 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Delwar
Regarding to error, there are = basis functions missing.
I am afraid you forgot to use "pseudo=3Dread" i= n your route section, or use GenECP instead of Gen keyword.
Also, I thin= k you should write down Au and Ir basis sets firstly, and then ECP, for exa= mple:

=
****
Ir     0 
S   1   1.00
      2.3500000              1.0000000=
        
S   1   1.00
      1.5820000              1.0000000        <=
br>S   1   1.00
      0.5018000              1.0000000        
S   1 =
  1.00
      0.2500000              1.0000000        
S   1   1.00      0.0598000              1.0000000        
P   1   1.00
      2.=
7920000              1.0000000        
P   1   1.00
      1.5410000  =
            1.0000000        
P   1   1.00
      0.5100000           =
 =20
 1.0000000        
P   1   1.00
      0.0980000              1.000000=
0        
P   1   1.00
      0.0290000              1.0000000        =

D   1   1.00
      1.2400000              1.0000000        
D   1=
   1.00
      0.4647000              1.0000000        
D   1   1.00      0.1529000              1.0000000        
F   1   1.00
      0=
..9380000              1.0000000        
****
Au     0 
S   1   1.0=
0
      2.8090000              1.0000000        
S   1   1.00
    =
  1.5950000              1.0000000        
S   1   1.00
      0.53270=
00              1.0000000        
S   1   1.00
      0.2826000       =
       1.0000000        
S   1   1.00
      0.0598000              1.=
0000000        
P   1   1.00
      3.6840000              1.0000000  =
      
P   1   1.00
      1.6660000              1.0000000        P   1   1.00
      0.5989000              1.0000000        
P
   1   1.00
      0.0977000              1.0000000        
P   1   1.=
00
      0.0279000              1.0000000        
D   1   1.00
   =
   1.2870000              1.0000000        
D   1   1.00
      0.4335=
000              1.0000000        
D   1   1.00
      0.1396000      =
        1.0000000        
F   1   1.00
      1.0500000              1=
..0000000        
****

IR     0
IR-ECP     4     60
g potential
=
  5
1    823.5880147             -0.1578014        
2    364.6613336 =
         -1517.5270446        
2     55.7082801           -316.5306529  =
      
2     12.0464544            -91.8880941        
2      3.51206=
10             -9.2241773        
s-g potential
  6
0    188.04907=
70              3.1578014        
1    340.4194712             26.832257=
7        
2    128.2373673            800.4250007        
2   =20
 33.8644961            369.4050683        
2      4.7560005            2=
42.4171899        
2      3.9649974           -118.2173282        
p-=
g potential
  5
0    289.7291139              2.1578014        
1 =
    87.4633789             61.9678610        
2     30.4363766          =
  269.0581986        
2      4.0553412            231.1654793        2      3.5525341           -133.6952667        
d-g potential
  50    136.4017106              3.1578014        
1     95.0776925       =
      45.9349803        
2     49.2258410            359.0344668        =

2     15.0874145            176.4740119        
2      4.0405764    =
         54.5155286        
f-g potential
  5
0    127.3507908    =
          3.9546197        
1     66.2364374             52.9773655     =
   
2     34.4299229            274.8643383        
2     10.1995721 =
           137.2047338        
2      2.5409702           =20
 14.8633305        
AU     0
AU-ECP     4     60
g potential
  =
5
1    622.6287956            -60.0000000        
2    136.2843607   =
        -555.5292312        
2     33.1549781           -168.0019785    =
    
2      9.9894895            -63.0399875        
2      3.0481312=
             -4.2516681        
s-g potential
  6
0    194.7374304=
              3.0000000        
1    351.5327447             38.6020880 =
       
2    122.3270402            864.8370727        
2     32.0914=
617            374.9935520        
2      5.2451812            289.79101=
00        
2      4.4916223           -152.4532773        
p-g potent=
ial
  4
0    420.6158801              2.0000000        
1    109.4=
417815             73.8885625        
2     34.1714280            326.67=
29872        
2      5.9879750            126.5814591        
d-g pot=
ential
  5
0    219.2666158              3.0000000      =20
 
1    122.7297786             55.6793149        
2     63.1063369   =
         449.1987335        
2     18.3684520            215.0269091    =
    
2      4.4972844             64.0840995        
f-g potential  5
0    108.5506037              4.0000000        
1     56.4795527=
             51.8065335        
2     29.2069159            231.2183113 =
       
2      9.5440543            119.0047386        
2      2.8965=
118             15.3424188

I hope this can solve your prob= lem.
Sincerely;
M. Ibrahim



Mahmoud A. A= .. Ibrahim

Current = Address
School of Chemistry, University of Manchester,
Oxford Road, Manchest= er, M13 9PL, United Kingdom.
Mahmoud.Ibrahim-2++postgrad.manchester.ac.uk

Home Address
Chemis= try Department, Faculty of Science,
Minia University, Minia 61519,Egypt.
M.Ibrahim1982++yahoo.com
= Mobile Phone No.: +20102554083
Land Phone No.: +20226635916
Fax No.: +2086234= 2601


--- On Thu, 9/24/09, Delwar Hossain hossaind2004= __yahoo.com <owner-chemistry++ccl.net> wrote:

From: Delwar Hossain hossaind2004__yahoo.com <owner-c= hemistry++ccl.net>
Subject: CCL:G: LanL2TZ(f) basis set with G03
To= : "Ibrahim, Mahmoud A. A. " <m.ibrahim1982++yahoo.com>
Date:= Thursday, September 24, 2009, 6:20 PM

Dear CCL audience,=0A
I am trying to use the LanL2TZ(f) basis s= et for Au with different transition metal atoms. But I always get the same = error. Please look at an example of my input file and the error message as = given below.
=0A
%chk=3DAuIr
%mem=3D200MB
%Nprocl=3D1
# S= VWN/GEN OPT  SCF=3DQC
=0A
AuIrtest
=0A
0 1
Au&nbs= p;  0.0           0.= 0           0.0
Ir&nbs= p; 0.000000000   0.000000000  -1.5
=0A
 
= =0A
Au 0
S   1   1.00
    = ;  2.8090000         &nbs= p;    1.0000000
S   1   1.00
 = ;     1.5950000      &nbs= p;       1.0000000
S   1 &n= bsp; 1.00
      0.5327000   &nbs= p;          1.0000000
S&nbs= p;  1   1.00
      0.2826000&nbs= p;             = 1.0000000
S   1   1.00
    &n= bsp; 0.0598000          &= nbsp;   1.0000000
P   1   1.00
 &n= bsp;   =0A 3.6840000      &nbs= p;       1.0000000
P   1 &n= bsp; 1.00
      1.6660000   &nbs= p;          1.0000000
P&nbs= p;  1   1.00
      0.5989000&nbs= p;             = 1.0000000
P   1   1.00
    &n= bsp; 0.0977000          &= nbsp;   1.0000000
P   1   1.00
 &n= bsp;    0.0279000       &= nbsp;      1.0000000
D   1  = ; 1.00
      1.2870000    &= nbsp;         1.0000000
D &= nbsp;=0A 1   1.00
      0.4335000&nbs= p;             = 1.0000000
D   1   1.00
    &n= bsp; 0.1396000          &= nbsp;   1.0000000
F   1   1.00
****=0A
 
=0A
AU 0
AU-ECP     4 = ;    60
g potential
  5
1    62= 2.6287956           = -60.0000000
2    136.2843607    &nbs= p;      -555.5292312
2     = 33.1549781           -168= ..0019785
2      9.9894895   &nbs= p;        -63.0399875
2  &n= bsp;   3.0481312        &= nbsp;    -4.2516681
s-g potential
  6
0 &= nbsp;  194.7374304        &nbs= p;     3.0000000
1    351.5327447&nbs= p;           =0A 38.= 6020880
2    122.3270402     &nb= sp;      864.8370727
2     = 32.0914617           = ; 374.9935520
2      5.2451812   = ;         289.7910100
2 &nb= sp;    4.4916223       &n= bsp;   -152.4532773
p-g potential
  4
0  =   420.6158801         &nb= sp;    2.0000000
1    109.4417815 &nb= sp;           73.8885625<= br>2     34.1714280      =       326.6729872
2    &nbs= p;=0A 5.9879750          =   126.5814591
d-g potential
  5
0    219.= 2666158           &n= bsp;  3.0000000
1    122.7297786   &n= bsp;         55.6793149
2 &= nbsp;   63.1063369        = ;    449.1987335
2     18.3684520&nbs= p;           215.0269091<= br>2      4.4972844     &= nbsp;       64.0840995
f-g potential
&n= bsp; 5
0    108.5506037     &nbs= p;        4.0000000
1  &nbs= p; =0A 56.4795527         = ;    51.8065335
2     29.2069159 = ;           231.21831132      9.5440543     &n= bsp;      119.0047386
2    =   2.8965118          = ;   15.3424188
****
=0A
Ir 0
S   1&n= bsp;  1.00
      2.3500000  &nbs= p;           1.0000000S   1   1.00
      1.58200= 00            &= nbsp; 1.0000000
S   1   1.00
   &n= bsp;  0.5018000         &= nbsp;    1.0000000
S   1   1.00
&n= bsp;     0.2500000      &= nbsp;       1.0000000
S   1 = ;  1.00
      0.0598000   &= nbsp;          1.0000000
P&= nbsp;  1   1.00
     =0A 2.79200= 00            &= nbsp; 1.0000000
P   1   1.00
   &n= bsp;  1.5410000         &= nbsp;    1.0000000
P   1   1.00
&n= bsp;     0.5100000      &= nbsp;       1.0000000
P   1 = ;  1.00
      0.0980000   &= nbsp;          1.0000000
P&= nbsp;  1   1.00
      0.0290000&= nbsp;           &nbs= p; 1.0000000
D   1   1.00
    = ;  1.2400000         &nbs= p;    1.0000000
D  =0A 1   1.00
&n= bsp;     0.4647000      &= nbsp;       1.0000000
D   1 = ;  1.00
      0.1529000   &= nbsp;          1.0000000
F&= nbsp;  1   1.00
      0.9380000&= nbsp;           &nbs= p; 1.0000000
****

Ir 0
Ir-ECP     4 &= nbsp;   60
g potential
  5
1    823.= 5880147           &n= bsp; -0.1578014
2    364.6613336    &= nbsp;     -1517.5270446
2     55= ..7082801           -316.5= 306529
2    =0A 12.0464544    &n= bsp;       -91.8880941
2   =    3.5120610         = ;    -9.2241773
s-g potential
  6
0  = ;  188.0490770         &n= bsp;    3.1578014
1    340.4194712 &n= bsp;           26.8322577=
2    128.2373673      &nbs= p;     800.4250007
2     33.8644= 961            369.4= 050683
2      4.7560005    =         242.4171899
2  &nbs= p;   3.9649974        &nb= sp;  -118.2173282
p-g=0A potential
  5
0  &nbs= p; 289.7291139          &= nbsp;   2.1578014
1     87.4633789 &n= bsp;           61.9678610=
2     30.4363766      = ;      269.0581986
2    &nb= sp; 4.0553412          &n= bsp; 231.1654793
2      3.5525341  &n= bsp;        -133.6952667
d-g potentia= l
  5
0    136.4017106    &nb= sp;         3.1578014
1 &nb= sp;   95.0776925        &= nbsp;    45.9349803
2    =0A 49.22584= 10            359.03= 44668
2     15.0874145     =        176.4740119
2   &nbs= p;  4.0405764         &nb= sp;   54.5155286
f-g potential
  5
0  &nb= sp; 127.3507908          =     3.9546197
1     66.2364374 &= nbsp;           52.977365= 5
2     34.4299229     &nbs= p;      274.8643383
2     1= 0.1995721           = 137.2047338
2      2.5409702   =          =0A 14.8633305
***= *
Error message:
=0A
 General basis read from cards: = (5D, 7F)
 Warning:  center   2 has no basis functio= ns!
 There are    18 symmetry adapted basis function= s of A1  symmetry.
 There are     4 symmet= ry adapted basis functions of A2  symmetry.
 There are &n= bsp;  10 symmetry adapted basis functions of B1  symmetry.
&nb= sp;There are    10 symmetry adapted basis functions of B2&nb= sp; symmetry.
 Integral buffers will be    262144 wo= rds long.
 Raffenetti 2 integral format.
 Two-electron inte= gral symmetry is turned on.
 There are  78 occupied orbitals b= ut only  42 basis functions!
 Error termination via Lnk1e in /= usr/local/apps/g03/l301.exe at Thu Sep 24 11:58:24 2009.
 Job cpu t= ime:  0 days  0 hours  0 minutes  2.5 seconds.
 = ;File lengths=0A (MBytes):  RWF=3D     14 Int=3D&n= bsp;     0 D2E=3D      0 Chk= =3D      1 Scr=3D      1<= br>
=0A
I therefore request you to send your comments or advice to= overcome this difficulties.
=0A
Thank you in advance.
=0AWith best regards,
=0A
Delwar
=0A=0A
=0A=0A --0-1399516370-1253826592=:2581--