add gaussian

g/gaussian/test619.com

+%chk=/home/sagon/tests/g09/test619.chk
+%NProcShared=16
+%mem=3000mb
+#P rlsda/6-31g**/dga1 5d opt test mdv=4194304 iop(1/2=-1,2/2=-1) 
+
+Gaussian Test Job 619:
+TATB opt with density fitting
+ 
+0,1
+X
+C,1,RC1
+C,1,RC2,2,60.
+C,1,RC1,3,60.,2,180.,0
+C,1,RC2,4,60.,3,180.,0
+C,1,RC1,5,60.,4,180.,0
+C,1,RC2,6,60.,5,180.,0
+X,2,1.,1,90.,3,0.,0
+X,3,1.,1,90.,4,0.,0
+X,4,1.,1,90.,5,0.,0
+X,5,1.,1,90.,6,0.,0
+X,6,1.,1,90.,7,0.,0
+X,7,1.,1,90.,2,0.,0
+N,2,RCN1,8,90.,1,180.,0
+O,14,RNO,2,A1,8,0.,0
+O,14,RNO,2,A1,8,180.,0
+N,4,RCN1,10,90.,1,180.,0
+O,17,RNO,4,A1,10,0.,0
+O,17,RNO,4,A1,10,180.,0
+N,6,RCN1,12,90.,1,180.,0
+O,20,RNO,6,A1,12,0.,0
+O,20,RNO,6,A1,12,180.,0
+N,3,RCN2,9,90.,1,180.,0
+H,23,RNH,3,A2,9,0.,0
+H,23,RNH,3,A2,9,180.,0
+N,5,RCN2,11,90.,1,180.,0
+H,26,RNH,5,A2,11,0.,0
+H,26,RNH,5,A2,11,180.,0
+N,7,RCN2,13,90.,1,180.,0
+H,29,RNH,7,A2,13,0.,0
+H,29,RNH,7,A2,13,180.,0
+ 
+RC1=1.431682
+RC2=1.451892
+RCN1=1.431748
+RNO=1.205098
+A1=120.501393
+RCN2=1.312086
+RNH=0.990828
+A2=118.920716

g/gaussian/test619.job

+#!/bin/bash 
+#SBATCH --job-name=testGaussian
+#SBATCH --nodes=1
+#SBATCH --exclusive
+#SBATCH --time=0:15:0
+#SBATCH --partition=debug
+
+module load gaussian/g09_1110_d01
+
+# The job file
+# --
+PREFIX=test619
+JOBINP=${PREFIX}.com
+JOBOUT=${PREFIX}.log
+
+srun --cpu_bind=mask_cpu:0xffffffff g09  < ${JOBINP} > ${JOBOUT}