From owner-chemistry@ccl.net Sat Nov 30 03:30:01 2024
From: "PRIYASHA MAJEE majee.priyasha123|-|gmail.com" <owner-chemistry]^[server.ccl.net>
To: CCL
Subject: CCL:G: Syntax Error in Gaussian Input File for ONIOM QM Calculations
Message-Id: <-55258-241130032907-13995-Qrg2V0RhFNRIqpGcbg/OAQ]^[server.ccl.net>
X-Original-From: "PRIYASHA   MAJEE" <majee.priyasha123,+,gmail.com>
Date: Sat, 30 Nov 2024 03:29:06 -0500


Sent to CCL by: "PRIYASHA   MAJEE" [majee.priyasha123 : gmail.com]
Dear Sir/madam,
I am trying to do ONIOM Calculations using Gaussian 09. For that I prepared 
input file using molUP VMD plugin. However when i submit the job, i get an 
error: 
 Error parsing atomic flags:
 QPErr --- A syntax error was detected in the input line.
 PDBNAME=HO5',RESNAME=DA5,RESNUM=350
            '
 Last state= "Top"
 TCursr=       848 LCursr=        11
 Error termination via Lnk1e in /opt/software/gaussian/g16.b01/l101.exe at 
Tue Nov 26 20:57:35 2024.
 Job cpu time:       0 days  0 hours  2 minutes 53.1 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 56.7 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      
1
 Here is an extract of my input file is :
%mem=7000MB
%NProc=4
%chk=optimization.chk
# oniom(B3LYP/6-31+G(d,p):AMBER=softfirst) geom=connectivity
opt
scf=(maxcycles=150)

molUP is awesome

-6 1 3 1 3 1
 N-N3-0.180100(PDBName=N,ResName=ASN,ResNum=1)               -1    35.648209  
41.084572  31.909109 L 
 H-H-0.192100(PDBName=H1,ResName=ASN,ResNum=1)               -1    35.429211  
42.041569  31.672119 L 
 H-H-0.192100(PDBName=H2,ResName=ASN,ResNum=1)               -1    35.587212  
40.520569  31.072109 L 
 H-H-0.192100(PDBName=H3,ResName=ASN,ResNum=1)               -1    36.490211  
41.073570  32.466110 L 
 C-CX-0.036800(PDBName=CA,ResName=ASN,ResNum=1)              -1    34.598209  
40.584572  32.787109 L 
 H-HP-0.123100(PDBName=HA,ResName=ASN,ResNum=1)              -1    34.114208  
39.722569  32.330120 L 
 C-2C--0.028300(PDBName=CB,ResName=ASN,ResNum=1)             -1    35.183208  
40.157570  34.134109 L 
 H-HC-0.051500(PDBName=HB2,ResName=ASN,ResNum=1)             -1    35.573212  
41.039570  34.642120 L 
 H-HC-0.051500(PDBName=HB3,ResName=ASN,ResNum=1)             -1    34.388210  
39.715569  34.735119 L 
 C-C-0.583300(PDBName=CG,ResName=ASN,ResNum=1)               -1    36.301208  
39.146568  33.990120 L