
 MPP nodes  nproc
 ac57         4
 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/m03/244004.ac-pbs
 Secondary working directories:  /jobfs/m03/244004.ac-pbs
 Working directories for file 2: /short/m03/OrganicPeroxides
 
 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  

 ***,Organic Peroxy
 memory,75,m
 file,1,mpc.ivo-casci.midi.int,new
 file,2,mpc.ivo-casci.midi.wfn,new
 punch,mpc.ivo-casci.midi.pun
 geomtyp=xyz
  
 geometry={nosymm;noorient;angstrom;
 20
 mpc.eom10.midi.log
 C1         -0.794200      5.793321       0.195007
 C2         -1.239766      6.277855      -1.130683
 C3         -1.013243      5.468789      -2.351752
 C4         -0.332768      4.156963      -2.250162
 C5          0.132964      3.655702      -0.937753
 C6         -0.087267      4.481298       0.282254
 C7          0.846502      4.813604       2.580240
 C8          3.484037      6.273535       3.304723
 O9          0.305811      3.842725       1.572073
 O10         1.557950      5.973338       1.856863
 O11         2.069195      6.858929       3.045436
 O12         0.812962      4.588255       3.888814
 H13        -1.799332      7.338401      -1.205632
 H14        -1.385501      5.873845      -3.418541
 H15        -0.151696      3.491119      -3.233557
 H16         0.681717      2.593279      -0.817790
 H17        -0.978854      6.451614       1.181861
 H18         3.979469      6.976323       4.169025
 H19         3.427689      5.126446       3.716237
 H20         4.183672      6.310767       2.305068
 }
  
 basis={default=midi}
  
 {rhf
 wf,88,1,0
 save,2100.2
 }
  
                                                                                 !Make fock matrix from calculated orbitals
  
 {matrop
 load,orbitals,orb,2100.2
 dens,dmat,orbitals,44
 fock,occfock,dmat
 save,occfock,3001.2,fock
 }
  
                                                                   !Make projector onto virtual orbital space sum_virt |virt><virt|
  
 do iorb=45,124
  
 if (iorb.eq.45) then
 {matrop
 load,orbitals,orb,2100.2
 oprd,proj,orbitals,iorb.1,iorb.1,1.0
 save,proj,3002.2,triang
 }
 else
 {matrop
 load,proj,triang,3002.2
 load,orbitals,orb,2100.2
 oprd,proj,orbitals,iorb.1,iorb.1,1.0
 save,proj,3002.2,triang
 }
 endif
  
 enddo
  
                                                                     !Make Projector onto occupied orbital space sum_occ |occ><occ|
  
 do iorb=1,44
  
 if (iorb.eq.1) then
 {matrop
 load,orbitals,orb,2100.2
 oprd,proj,orbitals,iorb.1,iorb.1,1.0
 save,proj,3003.2,triang
 }
 else
 {matrop
 load,proj,triang,3003.2
 load,orbitals,orb,2100.2
 oprd,proj,orbitals,iorb.1,iorb.1,1.0
 save,proj,3003.2,triang
 }
 endif
  
 enddo
  
                                                     !Make averaged density matrix for hole states (1/nholes)*sum_hole |hole><hole|
  
 do iorb=41,44
  
 if (iorb.ne.41) then
 {matrop
 load,orbitals,orb,2100.2
 oprd,holedens,orbitals,iorb.1,iorb.1,1.0/(end-(start-1))
 save,holedens,3004.2,density
 }
 else
 {matrop
 load,holedens,den,3004.2
 load,orbitals,orb,2100.2
 oprd,holedens,orbitals,iorb.1,iorb.1,1.0/(end-(start-1))
 save,holedens,3004.2,density
 }
 endif
  
 enddo
  
                                                                                !Make N-1 electron fock matrix for virtual orbitals
  
 {matrop
 load,holedens,3004.2,density
 load,occfock,3001.2,fock
 coul,Jhole,holedens
 exch,Khole,holedens
 add,holefock,1.0,occfock,-1.0,Jhole,2.0,Khole
 save,holefock,3005.2,fock
 }
  
                   !form new total fock matrix |occ>F_N<occ| + |virt>F_N-1<virt|, diagonalize and save eigenvectors (with printing)
  
 {matrop
 load,occproj,triang,3003.2
 load,virtproj,triang,3002.2
 load,occfock,fock,3001.2
 load,holefock,fock,3005.2
 tran,occfockp,occfock,occproj
 tran,holefockp,holefock,virtproj
 add,fullfock,,occfockp,,holefockp
 diag,ivos,ives,fullfock,2
 save,ivos,2200.2,orbitals
 }
  
                                                                                 !Use OCC+IVO set in a CAS-CI
  
 {mcscf
 start,2200.2
 occ,48
 closed,40
 dont,orbital
 state,10
 natorb,2400.2
 }
  
                                                                                 !Take a look!
  
 put,molden,mpc.ivo-casci.midi.molden;orb,2400.2
  
 ---

 Variables initialized (516), CPU time= 0.01 sec
 Commands  initialized (293), CPU time= 0.02 sec, 434 directives.
 Default parameters read. Elapsed time= 0.23 sec
 Checking input...

 Unknown directive OPRD for command MATROP

 Unknown directive OPRD for command MATROP

 Unknown directive OPRD for command MATROP

 Unknown directive OPRD for command MATROP

 Unknown directive OPRD for command MATROP

 Unknown directive OPRD for command MATROP

 GA ERROR checkinp on processor   0                                       
