
 MPP nodes  nproc
 ac44         8
 ga_uses_ma=false, calling ma_init with nominal heap.
 GA-space will be limited to   8.0 MW (determined by -G option)

 Primary working directories:    /jobfs/m03/49580.ac-pbs
 Secondary working directories:  /jobfs/m03/49580.ac-pbs
 Working directories for file 2: /short/m03/Melanins/DHICA/cis
 
 CPU=
  1600.000000:1600.000000:1600.000000:1600.000000:1600.000000:1600.000000:1600.0
 00000:1600.000000:1600.000000:1600.000000 MHz
 Using default tuning parameters for linux_unknown

 MPP tuning parameters: Latency=     0 Microseconds,   Broadcast speed=    0 MB/sec
 default implementation of scratch files=sf  

 ***,DHICA a13 fully protonated;
 Memory,90,m;
 file,1,dhica-a13-cis10-dzp.int,new
 file,2,dhica-a13-cis10-dzp.wfn,new
 punch,dhica-a13-cis10-dzp.pun
 Gprint,basis,civector,orbitals,angles=-1,distances=-1;                          ! Print basis information
  
                                                                                 !Variables :
 cn2   =     1.38237714
 cc3   =     1.39480959
 ccn3  =   108.39880311
 cc4   =     2.63122458
 ccc4  =   129.76049036
 dih4  =    -0.01137429
 cc5   =     1.39358745
 ccc5  =   141.49296286
 dih5  =     0.00000000
 cc6   =     1.42033882
 ccc6  =   122.19808127
 dih6  =     0.00647498
 cc7   =     1.39440519
 ccc7  =   120.64790982
 dih7  =     0.00000000
 cc8   =     1.41054503
 ccc8  =   117.60124626
 dih8  =     0.00000000
 cc9   =     1.41997566
 ccc9  =   118.67716795
 dih9  =     0.00180844
 oc10  =     1.40596679
 occ10 =   123.74338997
 dih10 =   180.00000000
 oc11  =     1.39008332
 occ11 =   119.90163893
 dih11 =   180.00000000
 cc12  =     1.52872101
 ccc12 =   134.29105112
 dih12 =  -179.99305437
 oc13  =     1.26210722
 occ13 =   116.14467651
 dih13 =     0.03641154
 oc14  =     1.27535339
 occ14 =   112.86209409
 dih14 =   180.04415907
 hc15  =     1.08553053
 hcc15 =   128.54275756
 dih15 =     0.00000000
 hc16  =     1.09471473
 hcc16 =   120.90887394
 dih16 =   179.99850231
 hc17  =     1.09100577
 hcc17 =   122.80612189
 dih17 =   179.99738061
 hn18  =     1.01979413
 hnc18 =   131.04872629
 dih18 =     0.01390361
 ho19  =     0.97295714
 hoc19 =   107.50130672
 dih19 =     0.00963956
 ho20  =     0.97603429
 hoc20 =   105.93458957
 dih20 =  -180.00291726
  
 geometry={NOSYM;NOORIENT;ANGSTROM;
                                                                             ! geometry input in Z-MATRIX type generated by gabedit
 N;
 C,1,cn2;
 C,2,cc3,1,ccn3;
 C,3,cc4,2,ccc4,1,dih4;
 C,4,cc5,3,ccc5,2,dih5;
 C,5,cc6,4,ccc6,3,dih6;
 C,6,cc7,5,ccc7,4,dih7;
 C,7,cc8,6,ccc8,5,dih8;
 C,4,cc9,5,ccc9,6,dih9;
 O,5,oc10,4,occ10,9,dih10;
 O,6,oc11,7,occ11,8,dih11;
 C,2,cc12,3,ccc12,9,dih12;
 O,12,oc13,2,occ13,3,dih13;
 O,12,oc14,2,occ14,3,dih14;
 H,3,hc15,9,hcc15,4,dih15;
 H,4,hc16,9,hcc16,8,dih16;
 H,7,hc17,8,hcc17,9,dih17;
 H,1,hn18,8,hnc18,7,dih18;
 H,10,ho19,5,hoc19,4,dih19;
 H,11,ho20,6,hoc20,7,dih20;
 }
 Including file /home/564/sco564/Basis-Sets/Dunning-DZP.txt
  
 {hf
 wf,100,1,0
 save,2101.2
 cis,-10,trans=1}
  
 {matrop
 load,orbitals,orb,2101.2
 write,orbitals,dhica-a13-cis10-dzp.orb}
  
 pop;density,2101.2,state=1.1
 pop;density,2101.2,state=2.1
 pop;density,2101.2,state=3.1
 pop;density,2101.2,state=4.1
 pop;density,2101.2,state=5.1
 pop;density,2101.2,state=6.1
 pop;density,2101.2,state=7.1
 pop;density,2101.2,state=8.1
 pop;density,2101.2,state=9.1
 pop;density,2101.2,state=10.1
  
 cube,dhica-a13-cis10-dzp-s0.cube;density,2101.2,state=1.1
 cube,dhica-a13-cis10-dzp-s1.cube;density,2101.2,state=2.1
 cube,dhica-a13-cis10-dzp-s2.cube;density,2101.2,state=3.1
 cube,dhica-a13-cis10-dzp-s3.cube;density,2101.2,state=4.1
 cube,dhica-a13-cis10-dzp-s4.cube;density,2101.2,state=5.1
 cube,dhica-a13-cis10-dzp-s5.cube;density,2101.2,state=6.1
 cube,dhica-a13-cis10-dzp-s6.cube;density,2101.2,state=7.1
 cube,dhica-a13-cis10-dzp-s7.cube;density,2101.2,state=8.1
 cube,dhica-a13-cis10-dzp-s8.cube;density,2101.2,state=9.1
 cube,dhica-a13-cis10-dzp-s9.cube;density,2101.2,state=10.1
  
 put,molden,dhica-a13-cis10-dzp.molden
  
  

 Variables initialized (516), CPU time= 0.01 sec
 Commands  initialized (293), CPU time= 0.02 sec, 434 directives.
 Default parameters read. Elapsed time= 0.08 sec
 Checking input...

 Unknown directive CIS for command HF-SCF

 GA ERROR checkinp on processor   0                                       
