
 Primary working directories    : /data/nesbitt/djn
 Secondary working directories  : /data/nesbitt/djn
 Wavefunction directory         : /users/nesbitt/djn/wfu/
 Main file repository           : /data/nesbitt/djn/
 
 cpu       : P4 2003.000 MHz
 FC        : /opt/intel/fce/10.1.008/bin/ifort
 FCVERSION : 10.1
 BLASLIB   : 
 id        : colorado

 Nodes     nprocs
 node14       8
 ga_uses_ma=false, calling ma_init with nominal heap.
 GA-space will be limited to   8.0 MW (determined by -G option)

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

  
 memory,128,m
  
                                                                             !file,1,filename.int !allocate permanent integral file
  
 file,2,mal_vtzf12_irc_full_restart.wfu                                          !allocate permanent wave-function (dump) file
  
 basis=vtz-f12
  
 geometry
  c1
  h2,1,rcht
  c3,1,rcclt,2,thcclt
  c4,1,rccrt,2,thccrt,3,180.
  o5,3,rcolt,1,tocclt,2,180.
  o6,4,rcort,1,toccrt,2,180.
  h7,3,rchlt,5,thcolt,1,180.
  h8,4,rchrt,6,thcort,1,180.
  x9,1,5.0,2,90.,3,-90.
  x10,1,rxct,9,90.,2,180.
  x11,10,5.0,1,90.,9,0.
  h12,10,rhxtunt,11,90.,1,dhxct
 end
  
 rxct = 1.5 ang
  
 readvar,mal_vtzf12_irc_full.act
  
                                                                                 ! start coordinates at last irc point
  
 i = 10
  
 rcclt = rccl(i)
 rchlt = rchl(i)
 rcolt = rcol(i)
 thcolt = thcol(i)
 thcclt = thccl(i)
 tocclt = toccl(i)
  
 rccrt = rccr(i)
 rchrt = rchr(i)
 rcort = rcor(i)
 thcort = thcor(i)
 thccrt = thccr(i)
 toccrt = toccr(i)
  
 rcht = rch(i)
 rhxtunt = rhxtun(i)
 dhxct = dhxc(i)
  
 rhf
 {ccsd(t)-f12b,ri_basis=cc-pvtz-f12/optri}
  
 {optg,stepmax=0.05,maxit=200,method=qsdpath,dir=1,numhess=5,hesscentral,saveact=mal_vtzf12_irc_full_restart;inactive,rxct}         ! find IRC in positive direction
  
 table,irc,rccl,rchl,rcol,thcol,thccl,toccl,rccr,rchr,rcor,thcor,thccr,toccr,rch,rxc,rhxtun,dhxc,e_opt   !tabulate results
  
 readvar,mal_vtzf12_irc_full_restart.act
  
 table,irc,rccl,rchl,rcol,thcol,thccl,toccl,rccr,rchr,rcor,thcor,thccr,toccr,rch,rxc,rhxtun,dhxc,e_opt   !tabulate results
  
  

 Fortran compiler diagnostic
 ***************************

 integer size                  8
 double precision size         8
 real size                     8
 logical size                  8

 diagnostic completed successfully

 Variables initialized (631), CPU time= 0.00 sec
 Commands  initialized (426), CPU time= 0.01 sec, 469 directives.
 Default parameters read. Elapsed time= 0.12 sec
 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                         Copyright, University College Cardiff Consultants Limited, 2008

                                    Version 2009.1 linked 7 Oct 2009 04:36:48 


 **********************************************************************************************************************************
 LABEL *                                                                                 
 Linux-2.6.18-92.1.1.el5/node14(x86_64) 64 bit mpp version                               DATE:  29-Dec-10         TIME: 05:54:20  
 **********************************************************************************************************************************

 Patch level:      20
 **********************************************************************************************************************************

 Variable memory set to  128000000 words,  buffer space   230000 words



 Permanent file  2  mal_vtzf12_irc_full_restart.wfu  assigned.  Implementation=df    Size=  3.74 MB
 

 PROGRAM * RESTART 


 Reading variables from file 2

 _NUMVAR         =    700.00000000
 _DKROLL_DONE    =      0.00000000
 _FOCKDONE       =      1.00000000
 _INTDONE        =      1.00000000
 _SCFDONE        =      1.00000000
 _DIRECT         =      0.00000000
 _BASIS          =    VTZ-F12
 _NELEC          =     38.00000000
 _OPTCONV        =      0.01256362
 _QSDSTEP        =      0.01256362
 _QSDIRC         =      0.52406178
 _PROGRAM        =    RHF-SCF
 _CPUSTEP        =    188.26000000
 _SYSSTEP        =     12.94000000
 _WALLSTEP       =    309.28000000
 _BASINP         =    610.00000000
 _CPUTOT         =      0.71492238D+07 SEC
 _DMX            =      1.21705632
 _DMZ            =     -0.22020963
 _EMP2_SING      =     -0.61445288
 _EMP2_TRIP      =     -0.37099670
 _EMP2_SINGLES   =      0.00000000
 _EMP2_SCS       =   -266.72370242
 _ECSING         =     -0.65159085
 _ECTRIP         =     -0.33008902
 _EF12_SING      =     -0.07462324
 _EF12_TRIP      =     -0.00896734
 _EF12_RHFRELAX  =     -0.00232285
 _EF12_SINGLES   =     -0.00232285
 _EF12_SCS       =     -0.09512757
 _EF12_STRONG    =     -0.08359058
 _EF12_CLOSE     =      0.00000000
 _EF12_WEAK      =      0.00000000
 _EF12_DIST      =      0.00000000
 _EF12S_SING     =     -0.07468898
 _EF12S_TRIP     =     -0.00865961
 _EF12S_SCS      =     -0.09501497
 _EF12S_STRONG   =     -0.08334859
 _EF12S_CLOSE    =      0.00000000
 _EF12S_WEAK     =      0.00000000
 _EF12S_DIST     =      0.00000000
 _EF12D_SING     =     -0.07918959
 _EF12D_TRIP     =     -0.00928509
 _EF12D_SCS      =     -0.10080490
 _EF12D_STRONG   =     -0.08847468
 _EF12D_CLOSE    =      0.00000000
 _EF12D_WEAK     =      0.00000000
 _EF12D_DIST     =      0.00000000
 _ENERG_CC       =      0.00000000
 _ENERG_CV       =      0.00000000
 _ENERG_VV       =     -1.04968965
 _ENERGY         =   -265.75102472
 _ENUC           =    164.78978903
 _GRADEXFAC      =   9999.00000000
 _GRADMETHOD     =      1.00000000
 _ITERATIONS     =     11.00000000
 _LASTNELEC      =     38.00000000
 _LASTSPIN       =      0.00000000
 _LASTSYM        =      1.00000000
 _OPTCONVMX      =      0.00866340
 _OPTCONVRMS     =      0.00083757
 _OPTGRAD        =      0.00139213
 _OPTGRADMX      =      0.00090381
 _OPTGRADRMS     =      0.00009281
 _ORBITAL        =   2100.10000000
 _EPDIAG         =     -0.14617726
 _SEIG_MIN       =      0.00004183
 _SEWPROP        =      1.00000000
 _STATUS         =      1.00000000
 _SYSTOT         =      0.23005290D+06 SEC
 _T1DIAG         =      0.01726582
 _D1DIAG         =      0.06630695
 _WALLTOT        =      0.86391642D+07 SEC
 !DFBASIS_MP2    =    AUG-CC-PVTZ-MP2F
 !DFBASIS_F12K   =    CC-PVTZ-JKFIT
 !RIBASIS_MP2    =    CC-PVTZ-F12_OPT
 !RIBASIS_EXCH   =     
 _DATE           =     15-Sep-10
 _LASTORB        =    RHF
 _PGROUP         =    Cs  
 _TIME           =    22:53:22
 _SVDDEL         =      0.00000000
 RXCT            =      1.50000000
 E_OPT(1:10)     =   -266.84674708  -266.84692062  -266.84717443  -266.84752392  -266.84795564  -266.84843843
                     -266.84893857  -266.84942034  -266.84986487  -266.85026250
 IRC(1:10)       =      0.00320006     0.02210900     0.03497764     0.04809850     0.06173091     0.07584387
                        0.09016285     0.10443742     0.11867072     0.13282827
 RCH(1:10)       =      1.07755169     1.07755294     1.07756399     1.07757970     1.07760243     1.07763558
                        1.07768201     1.07774421     1.07782572     1.07792782
 RCCL(1:10)      =      1.39710342     1.39939918     1.40105897     1.40280543     1.40469641     1.40675103
                        1.40896484     1.41133402     1.41384800     1.41647919
 THCCL(1:10)     =    121.81106172   121.25806403   120.85029858   120.42013914   119.96653450   119.48568208
                      119.00791089   118.54013563   118.09917602   117.69659884
 RCCR(1:10)      =      1.39636244     1.39407100     1.39249157     1.39087129     1.38913246     1.38725457
                        1.38523430     1.38304495     1.38068707     1.37817260
 THCCR(1:10)     =    121.98474342   122.52897075   122.84891143   123.14971423   123.43549837   123.69211078
                      123.90087779   124.06700155   124.18246533   124.25894610
 RCOL(1:10)      =      1.27667505     1.27432879     1.27263822     1.27086285     1.26892336     1.26679256
                        1.26445941     1.26193086     1.25923877     1.25645120
 TOCCL(1:10)     =    121.71795942   121.97438788   122.16475258   122.36465740   122.57350299   122.79083841
                      123.00300733   123.20460550   123.38844280   123.54974039
 RCOR(1:10)      =      1.27743854     1.27978209     1.28144052     1.28316757     1.28504195     1.28707239
                        1.28928867     1.29168692     1.29425249     1.29694643
 TOCCR(1:10)     =    121.63571532   121.38253679   121.23730102   121.10410036   120.98185382   120.87589228
                      120.80060798   120.75262465   120.73614794   120.74439212
 RCHL(1:10)      =      1.09059617     1.09089483     1.09111309     1.09134533     1.09160484     1.09189829
                        1.09223468     1.09261917     1.09305686     1.09354699
 THCOL(1:10)     =    117.00864432   117.05415013   117.08726895   117.12246978   117.16182094   117.20650632
                      117.25813064   117.31811039   117.38797917   117.46884981
 RCHR(1:10)      =      1.09049923     1.09020079     1.08998387     1.08975405     1.08949879     1.08921346
                        1.08889026     1.08852716     1.08812303     1.08768286
 THCOR(1:10)     =    116.99372312   116.94814255   116.91430019   116.87804148   116.83704376   116.79028436
                      116.73542215   116.67091528   116.59476305   116.50554598
 RHXTUN(1:10)    =      0.75289829     0.75290545     0.75308513     0.75333831     0.75369158     0.75333818
                        0.75451309     0.75527174     0.75634104     0.75768516
 DHXC(1:10)      =    179.91559673   179.48732667   179.19296076   178.89475927   178.58622554   178.27267758
                      177.95737205   177.64535148   177.33958394   177.03685172
 I               =     10.00000000
 RCCLT           =      1.44141069
 RCHLT           =      1.09951248
 RCOLT           =      1.23562213
 THCOLT          =    119.09765026
 THCCLT          =    120.67309570
 TOCCLT          =    123.26567742
 RCCRT           =      1.35930678
 RCHRT           =      1.08372450
 RCORT           =      1.32262356
 THCORT          =    113.68779853
 THCCRT          =    118.39512575
 TOCCRT          =    123.83006367
 RCHT            =      1.07935371
 RHXTUNT         =      0.89985896
 DHXCT           =    155.75087965

 Geometry written to block 41 of record 700


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              2      10        3.93       500      610      700     1000     2100     7360     7350     5300     5600     5500   
                                          VAR    BASINP    GEOM     BASIS     RHF    F12ABS    EF12     HESS     GINFO    HINFO   

 PROGRAMS   *        TOTAL   RESTART
 CPU TIMES  *         0.20      0.08
 REAL TIME  *         0.49 SEC
 DISK USED  *         0.26 MB      
 **********************************************************************************************************************************
 SETTING BASIS          =    VTZ-F12
 SETTING RXCT           =         1.50000000  ANG                             

 Reading variables from file mal_vtzf12_irc_full.act
 SETTING E_OPT(1)       =      -266.84674708  AU                              
 SETTING IRC(1)         =         0.00320006  AU                              
 SETTING RCH(1)         =         1.07755169  ANG                             
 SETTING RCCL(1)        =         1.39710342  ANG                             
 SETTING THCCL(1)       =       121.81106172  DEG                             
 SETTING RCCR(1)        =         1.39636244  ANG                             
 SETTING THCCR(1)       =       121.98474342  DEG                             
 SETTING RCOL(1)        =         1.27667505  ANG                             
 SETTING TOCCL(1)       =       121.71795942  DEG                             
 SETTING RCOR(1)        =         1.27743854  ANG                             
 SETTING TOCCR(1)       =       121.63571532  DEG                             
 SETTING RCHL(1)        =         1.09059617  ANG                             
 SETTING THCOL(1)       =       117.00864432  DEG                             
 SETTING RCHR(1)        =         1.09049923  ANG                             
 SETTING THCOR(1)       =       116.99372312  DEG                             
 SETTING RHXTUN(1)      =         0.75289829  ANG                             
 SETTING DHXC(1)        =       179.91559673  DEG                             
 SETTING E_OPT(2)       =      -266.84692062  AU                              
 SETTING IRC(2)         =         0.02210900  AU                              
 SETTING RCH(2)         =         1.07755294  ANG                             
 SETTING RCCL(2)        =         1.39939918  ANG                             
 SETTING THCCL(2)       =       121.25806403  DEG                             
 SETTING RCCR(2)        =         1.39407100  ANG                             
 SETTING THCCR(2)       =       122.52897075  DEG                             
 SETTING RCOL(2)        =         1.27432879  ANG                             
 SETTING TOCCL(2)       =       121.97438788  DEG                             
 SETTING RCOR(2)        =         1.27978209  ANG                             
 SETTING TOCCR(2)       =       121.38253679  DEG                             
 SETTING RCHL(2)        =         1.09089483  ANG                             
 SETTING THCOL(2)       =       117.05415013  DEG                             
 SETTING RCHR(2)        =         1.09020079  ANG                             
 SETTING THCOR(2)       =       116.94814255  DEG                             
 SETTING RHXTUN(2)      =         0.75290545  ANG                             
 SETTING DHXC(2)        =       179.48732667  DEG                             
 SETTING E_OPT(3)       =      -266.84717443  AU                              
 SETTING IRC(3)         =         0.03497764  AU                              
 SETTING RCH(3)         =         1.07756399  ANG                             
 SETTING RCCL(3)        =         1.40105897  ANG                             
 SETTING THCCL(3)       =       120.85029858  DEG                             
 SETTING RCCR(3)        =         1.39249157  ANG                             
 SETTING THCCR(3)       =       122.84891143  DEG                             
 SETTING RCOL(3)        =         1.27263822  ANG                             
 SETTING TOCCL(3)       =       122.16475258  DEG                             
 SETTING RCOR(3)        =         1.28144052  ANG                             
 SETTING TOCCR(3)       =       121.23730102  DEG                             
 SETTING RCHL(3)        =         1.09111309  ANG                             
 SETTING THCOL(3)       =       117.08726895  DEG                             
 SETTING RCHR(3)        =         1.08998387  ANG                             
 SETTING THCOR(3)       =       116.91430019  DEG                             
 SETTING RHXTUN(3)      =         0.75308513  ANG                             
 SETTING DHXC(3)        =       179.19296076  DEG                             
 SETTING E_OPT(4)       =      -266.84752392  AU                              
 SETTING IRC(4)         =         0.04809850  AU                              
 SETTING RCH(4)         =         1.07757970  ANG                             
 SETTING RCCL(4)        =         1.40280543  ANG                             
 SETTING THCCL(4)       =       120.42013914  DEG                             
 SETTING RCCR(4)        =         1.39087129  ANG                             
 SETTING THCCR(4)       =       123.14971423  DEG                             
 SETTING RCOL(4)        =         1.27086285  ANG                             
 SETTING TOCCL(4)       =       122.36465740  DEG                             
 SETTING RCOR(4)        =         1.28316757  ANG                             
 SETTING TOCCR(4)       =       121.10410036  DEG                             
 SETTING RCHL(4)        =         1.09134533  ANG                             
 SETTING THCOL(4)       =       117.12246978  DEG                             
 SETTING RCHR(4)        =         1.08975405  ANG                             
 SETTING THCOR(4)       =       116.87804148  DEG                             
 SETTING RHXTUN(4)      =         0.75333831  ANG                             
 SETTING DHXC(4)        =       178.89475927  DEG                             
 SETTING E_OPT(5)       =      -266.84795564  AU                              
 SETTING IRC(5)         =         0.06173091  AU                              
 SETTING RCH(5)         =         1.07760243  ANG                             
 SETTING RCCL(5)        =         1.40469641  ANG                             
 SETTING THCCL(5)       =       119.96653450  DEG                             
 SETTING RCCR(5)        =         1.38913246  ANG                             
 SETTING THCCR(5)       =       123.43549837  DEG                             
 SETTING RCOL(5)        =         1.26892336  ANG                             
 SETTING TOCCL(5)       =       122.57350299  DEG                             
 SETTING RCOR(5)        =         1.28504195  ANG                             
 SETTING TOCCR(5)       =       120.98185382  DEG                             
 SETTING RCHL(5)        =         1.09160484  ANG                             
 SETTING THCOL(5)       =       117.16182094  DEG                             
 SETTING RCHR(5)        =         1.08949879  ANG                             
 SETTING THCOR(5)       =       116.83704376  DEG                             
 SETTING RHXTUN(5)      =         0.75369158  ANG                             
 SETTING DHXC(5)        =       178.58622554  DEG                             
 SETTING E_OPT(6)       =      -266.84843843  AU                              
 SETTING IRC(6)         =         0.07584387  AU                              
 SETTING RCH(6)         =         1.07763558  ANG                             
 SETTING RCCL(6)        =         1.40675103  ANG                             
 SETTING THCCL(6)       =       119.48568208  DEG                             
 SETTING RCCR(6)        =         1.38725457  ANG                             
 SETTING THCCR(6)       =       123.69211078  DEG                             
 SETTING RCOL(6)        =         1.26679256  ANG                             
 SETTING TOCCL(6)       =       122.79083841  DEG                             
 SETTING RCOR(6)        =         1.28707239  ANG                             
 SETTING TOCCR(6)       =       120.87589228  DEG                             
 SETTING RCHL(6)        =         1.09189829  ANG                             
 SETTING THCOL(6)       =       117.20650632  DEG                             
 SETTING RCHR(6)        =         1.08921346  ANG                             
 SETTING THCOR(6)       =       116.79028436  DEG                             
 SETTING RHXTUN(6)      =         0.75333818  ANG                             
 SETTING DHXC(6)        =       178.27267758  DEG                             
 SETTING E_OPT(7)       =      -266.84893857  AU                              
 SETTING IRC(7)         =         0.09016285  AU                              
 SETTING RCH(7)         =         1.07768201  ANG                             
 SETTING RCCL(7)        =         1.40896484  ANG                             
 SETTING THCCL(7)       =       119.00791089  DEG                             
 SETTING RCCR(7)        =         1.38523430  ANG                             
 SETTING THCCR(7)       =       123.90087779  DEG                             
 SETTING RCOL(7)        =         1.26445941  ANG                             
 SETTING TOCCL(7)       =       123.00300733  DEG                             
 SETTING RCOR(7)        =         1.28928867  ANG                             
 SETTING TOCCR(7)       =       120.80060798  DEG                             
 SETTING RCHL(7)        =         1.09223468  ANG                             
 SETTING THCOL(7)       =       117.25813064  DEG                             
 SETTING RCHR(7)        =         1.08889026  ANG                             
 SETTING THCOR(7)       =       116.73542215  DEG                             
 SETTING RHXTUN(7)      =         0.75451309  ANG                             
 SETTING DHXC(7)        =       177.95737205  DEG                             
 SETTING E_OPT(8)       =      -266.84942034  AU                              
 SETTING IRC(8)         =         0.10443742  AU                              
 SETTING RCH(8)         =         1.07774421  ANG                             
 SETTING RCCL(8)        =         1.41133402  ANG                             
 SETTING THCCL(8)       =       118.54013563  DEG                             
 SETTING RCCR(8)        =         1.38304495  ANG                             
 SETTING THCCR(8)       =       124.06700155  DEG                             
 SETTING RCOL(8)        =         1.26193086  ANG                             
 SETTING TOCCL(8)       =       123.20460550  DEG                             
 SETTING RCOR(8)        =         1.29168692  ANG                             
 SETTING TOCCR(8)       =       120.75262465  DEG                             
 SETTING RCHL(8)        =         1.09261917  ANG                             
 SETTING THCOL(8)       =       117.31811039  DEG                             
 SETTING RCHR(8)        =         1.08852716  ANG                             
 SETTING THCOR(8)       =       116.67091528  DEG                             
 SETTING RHXTUN(8)      =         0.75527174  ANG                             
 SETTING DHXC(8)        =       177.64535148  DEG                             
 SETTING E_OPT(9)       =      -266.84986487  AU                              
 SETTING IRC(9)         =         0.11867072  AU                              
 SETTING RCH(9)         =         1.07782572  ANG                             
 SETTING RCCL(9)        =         1.41384800  ANG                             
 SETTING THCCL(9)       =       118.09917602  DEG                             
 SETTING RCCR(9)        =         1.38068707  ANG                             
 SETTING THCCR(9)       =       124.18246533  DEG                             
 SETTING RCOL(9)        =         1.25923877  ANG                             
 SETTING TOCCL(9)       =       123.38844280  DEG                             
 SETTING RCOR(9)        =         1.29425249  ANG                             
 SETTING TOCCR(9)       =       120.73614794  DEG                             
 SETTING RCHL(9)        =         1.09305686  ANG                             
 SETTING THCOL(9)       =       117.38797917  DEG                             
 SETTING RCHR(9)        =         1.08812303  ANG                             
 SETTING THCOR(9)       =       116.59476305  DEG                             
 SETTING RHXTUN(9)      =         0.75634104  ANG                             
 SETTING DHXC(9)        =       177.33958394  DEG                             
 SETTING E_OPT(10)      =      -266.85026250  AU                              
 SETTING IRC(10)        =         0.13282827  AU                              
 SETTING RCH(10)        =         1.07792782  ANG                             
 SETTING RCCL(10)       =         1.41647919  ANG                             
 SETTING THCCL(10)      =       117.69659884  DEG                             
 SETTING RCCR(10)       =         1.37817260  ANG                             
 SETTING THCCR(10)      =       124.25894610  DEG                             
 SETTING RCOL(10)       =         1.25645120  ANG                             
 SETTING TOCCL(10)      =       123.54974039  DEG                             
 SETTING RCOR(10)       =         1.29694643  ANG                             
 SETTING TOCCR(10)      =       120.74439212  DEG                             
 SETTING RCHL(10)       =         1.09354699  ANG                             
 SETTING THCOL(10)      =       117.46884981  DEG                             
 SETTING RCHR(10)       =         1.08768286  ANG                             
 SETTING THCOR(10)      =       116.50554598  DEG                             
 SETTING RHXTUN(10)     =         0.75768516  ANG                             
 SETTING DHXC(10)       =       177.03685172  DEG                             
 SETTING I              =        10.00000000                                  
 SETTING RCCLT          =         1.41647919  ANG                             
 SETTING RCHLT          =         1.09354699  ANG                             
 SETTING RCOLT          =         1.25645120  ANG                             
 SETTING THCOLT         =       117.46884981  DEG                             
 SETTING THCCLT         =       117.69659884  DEG                             
 SETTING TOCCLT         =       123.54974039  DEG                             
 SETTING RCCRT          =         1.37817260  ANG                             
 SETTING RCHRT          =         1.08768286  ANG                             
 SETTING RCORT          =         1.29694643  ANG                             
 SETTING THCORT         =       116.50554598  DEG                             
 SETTING THCCRT         =       124.25894610  DEG                             
 SETTING TOCCRT         =       120.74439212  DEG                             
 SETTING RCHT           =         1.07792782  ANG                             
 SETTING RHXTUNT        =         0.75768516  ANG                             
 SETTING DHXCT          =       177.03685172  DEG                             


 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry C      S cc-pVTZ-F12          selected for orbital group  1
 Library entry C      P cc-pVTZ-F12          selected for orbital group  1
 Library entry C      D cc-pVTZ-F12          selected for orbital group  1
 Library entry C      F cc-pVTZ-F12          selected for orbital group  1
 Library entry H      S cc-pVTZ-F12          selected for orbital group  2
 Library entry H      P cc-pVTZ-F12          selected for orbital group  2
 Library entry H      D cc-pVTZ-F12          selected for orbital group  2
 Library entry O      S cc-pVTZ-F12          selected for orbital group  4
 Library entry O      P cc-pVTZ-F12          selected for orbital group  4
 Library entry O      D cc-pVTZ-F12          selected for orbital group  4
 Library entry O      F cc-pVTZ-F12          selected for orbital group  4

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block 41 of record 700

 Orientation using atomic masses  
 Molecule type: Asymmetric top
 Symmetry elements: Y
 Rotational constants:       5.5020530      3.5322560      9.8663261 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  C1      6.00    2.168357216    0.000000000   -0.075826690
   2  H2      1.00    4.203364336    0.000000000    0.013993353
   3  C3      6.00    0.820931849    0.000000000    2.237066926
   4  C4      6.00    0.798609662    0.000000000   -2.290895167
   5  O5      8.00   -1.549417705    0.000000000    2.374815160
   6  O6      8.00   -1.651900036    0.000000000   -2.248664521
   7  H7      1.00    1.878907728    0.000000000    4.012208372
   8  H8      1.00    1.684082566    0.000000000   -4.145807647
   9  H12     1.00   -2.088723576    0.000000000   -0.337811341

 Bond lengths in Bohr (Angstrom)

 1-2  2.036988369  1-3  2.676757740  1-4  2.604368776  3-5  2.374348665  3-7  2.066504323
     (1.077927820)     (1.416479190)     (1.378172600)     (1.256451200)     (1.093546990)

 4-6  2.450873560  4-8  2.055422723  6-9  1.960146597
     (1.296946430)     (1.087682860)     (1.037264905)

 Bond angles

  1-3-5  123.54974039   1-3-7  118.98140980   1-4-6  120.74439212   1-4-8  122.75006190

  2-1-3  117.69659884   2-1-4  124.25894610   3-1-4  118.04445506   4-6-9  103.86393275

  5-3-7  117.46884981   6-4-8  116.50554598

 NUCLEAR CHARGE:                   38
 NUMBER OF PRIMITIVE AOS:         444
 NUMBER OF SYMMETRY AOS:          395
 NUMBER OF CONTRACTIONS:          337   ( 227A'  + 110A"  )
 NUMBER OF CORE ORBITALS:           5   (   5A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:       24   (  19A'  +   5A"  )


 NUCLEAR REPULSION ENERGY  167.30092648


 Eigenvalues of metric

         1 0.419E-04 0.758E-04 0.840E-04 0.909E-04 0.102E-03 0.110E-03 0.131E-03 0.135E-03
         2 0.461E-03 0.506E-03 0.544E-03 0.686E-03 0.688E-03 0.175E-02 0.234E-02 0.552E-02


 Contracted 2-electron integrals neglected if value below      1.0D-12
 AO integral compression algorithm  1   Integral accuracy      1.0D-12

     3828.089 MB (compressed) written to integral file ( 52.1%)

     Node minimum: 434.110 MB, node maximum: 524.026 MB


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:  103414430.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   4  SEGMENT LENGTH:   31997334      RECORD LENGTH: 524288

 Memory used in sort:      32.55 MW

 SORT1 READ   919382790. AND WROTE    98240967. INTEGRALS IN    283 RECORDS. CPU TIME:    73.45 SEC, REAL TIME:    84.49 SEC
 SORT2 READ   786705259. AND WROTE   827442516. INTEGRALS IN  13752 RECORDS. CPU TIME:    21.04 SEC, REAL TIME:    56.83 SEC

 Node minimum:   103410433.  Node maximum:   103496063. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        4.71       500      700      610      900      950      970     1000      129      960     1100   
                                          VAR     GEOM    BASINP   SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

              2      10        3.93       500      610      700     1000     2100     7360     7350     5300     5600     5500   
                                          VAR    BASINP    GEOM     BASIS     RHF    F12ABS    EF12     HESS     GINFO    HINFO   

 PROGRAMS   *        TOTAL       INT   RESTART
 CPU TIMES  *       113.85    113.63      0.08
 REAL TIME  *       171.95 SEC
 DISK USED  *        13.27 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:      19+   19-
 CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 



 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -265.73256008    522.551542   1.280075   0.000000  -0.183275    0
    2      0.000D+00      0.117D-02      -265.74362170    522.497473   1.272549   0.000000  -0.205194    1
    3      0.247D-02      0.288D-03      -265.74499249    522.536734   1.285853   0.000000  -0.218236    2
    4      0.502D-03      0.107D-03      -265.74523988    522.501201   1.275387   0.000000  -0.249712    3
    5      0.189D-03      0.665D-04      -265.74533370    522.518128   1.280294   0.000000  -0.259703    4
    6      0.121D-03      0.270D-04      -265.74536848    522.511558   1.279259   0.000000  -0.275102    5
    7      0.998D-04      0.100D-04      -265.74537240    522.513998   1.279604   0.000000  -0.281295    6
    8      0.419D-04      0.254D-05      -265.74537254    522.513821   1.279858   0.000000  -0.281927    7
    9      0.755D-05      0.102D-05      -265.74537255    522.513443   1.279765   0.000000  -0.282188    8
   10      0.260D-05      0.323D-06      -265.74537255    522.513770   1.279852   0.000000  -0.282218    9
   11      0.638D-06      0.216D-06      -265.74537255    522.513674   1.279830   0.000000  -0.282211    0

 Final occupancy:  16   3

 !RHF STATE 1.1 Energy               -265.745372550858
 Nuclear energy                       167.30092648
 One-electron energy                 -694.30313587
 Two-electron energy                  261.25683684
 Virial quotient                       -1.00108852
 !RHF STATE 1.1 Dipole moment           1.27982953     0.00000000    -0.28221143
 Dipole moment /Debye                   3.25278913     0.00000000    -0.71726293

 Orbital energies:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1          8.1          9.1         10.1
    -20.597629   -20.558284   -11.353773   -11.344793   -11.229189    -1.445689    -1.380910    -1.068325    -0.903281    -0.834999

        11.1         12.1         13.1         14.1         15.1         16.1         17.1         18.1
     -0.723005    -0.671719    -0.648016    -0.626524    -0.559653    -0.438054     0.041669     0.047640

         1.2          2.2          3.2          4.2          5.2
     -0.607984    -0.538466    -0.364438     0.059273     0.072260


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        4.76       500      700      610      900      950      970     1000      129      960     1100   
                                          VAR     GEOM    BASINP   SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

              2      10        3.93       500      610      700     1000     2100     7360     7350     5300     5600     5500   
                                          VAR    BASINP    GEOM     BASIS     RHF    F12ABS    EF12     HESS     GINFO    HINFO   

 PROGRAMS   *        TOTAL       RHF       INT   RESTART
 CPU TIMES  *       140.12     26.26    113.63      0.08
 REAL TIME  *       202.70 SEC
 DISK USED  *        13.39 GB      
 SF USED    *         0.26 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************


1PROGRAM * CCSD (Closed-shell coupled cluster)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992

                                  CCSD-F12 implementation by  H.-J. Werner, 2007

                           Density fitting integral evaluation by F. R. Manby, 2003,2007

 Basis set CC-PVTZ/JKFIT generated.      Number of basis functions:   515 
 Basis set CC-PVTZ-F12/OPTRI generated.  Number of basis functions:   539 
 Basis set AUG-CC-PVTZ/MP2FIT generated. Number of basis functions:   714 

 Convergence thresholds:  THRVAR = 1.00D-12  THRDEN = 1.00D-08

 CCSD(T)     terms to be evaluated (factor= 1.000)


 Number of core orbitals:           5 (   5   0 )
 Number of closed-shell orbitals:  14 (  11   3 )
 Number of external orbitals:     318 ( 211 107 )

 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)

 MP2-F12 correlation treatment (H.-J. Werner, 2006)
 --------------------------------------------------

 Using MP2-F12 with ansatz 3C(FIX)

 Using projected zeroth-order Hamiltonian (+Z)

 FOCKRIB=T FOCKRIC=T FOCKRIP=T CABSP=T CABSA=T CABSK=T CABSF=T GBC=F EBC=F DMAT=T NOFIK=T NOPAO=1 SOLVE=0  USEPAO=0
 EXCH_A= T EXCH_B= F EXCH_C= F EXCH_P= F
 
 Geminal basis:    OPTFULL  GEM_TYPE=SLATER  BETA=1.0  NGEM=6
 Geminal optimization for beta= 1.0000
 Weight function:   m=0, omega= 1.4646

 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000
 Convergence reached after   2 iterations. Final gradient= 8.00D-16, Step= 4.26D-06, Delta= 1.28D-09
 
 Alpha:                 0.19532     0.81920     2.85917     9.50073    35.69989   197.79328
 Coeff:                 0.27070     0.30552     0.18297     0.10986     0.06810     0.04224
 

 Symmetry turned off. Reference energy:       -265.745372550870

 All pairs explicitly correlated. Number of r12-pairs:          105
 
 AO(A)-basis ORBITAL           loaded. Number of functions:     337
 RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions:     539
 DF-basis CC-PVTZ/JKFIT        loaded. Number of functions:     515

 Screening thresholds:   THRAO=  1.00D-10  THRMO=  1.00D-10  THRPROD=  1.00D-10
                         THRSW=  1.00D-07  THROV=  1.00D-12  THRF12=   1.00D-08

 CPU time for Fock operators                     28.23 sec
 
 Using frozen CA basis dimensions:   nDel=   0   nDelAux=  -1
 
 Construction of ABS:
 Smallest eigenvalue of S          7.11E-05  (threshold= 1.00E-08)
 Ratio eigmin/eigmax               3.26E-07  (threshold= 1.00E-09)
 Smallest eigenvalue of S kept     7.11E-05  (threshold= 7.11E-05, 0 functions deleted, 539 kept)
 
 Construction of CABS:
 Smallest eigenvalue of S          4.49E-07  (threshold= 1.00E-08)
 Ratio eigmin/eigmax               4.49E-07  (threshold= 1.00E-09)
 Smallest eigenvalue of S kept     4.49E-07  (threshold= 4.49E-07, 0 functions deleted, 539 kept)
 
 CPU time for CABS singles                       21.68 sec

 CABS-singles contribution of  -0.00230469 patched into reference energy.
 New reference energy        -265.74767724
 
 AO(A)-basis ORBITAL           loaded. Number of functions:     337
 RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions:     539
 DF-basis AUG-CC-PVTZ/MP2FIT   loaded. Number of functions:     714

 Screening thresholds:   THRAO=  1.00D-10  THRMO=  1.00D-10  THRPROD=  1.00D-10
                         THRSW=  1.00D-07  THROV=  1.00D-12  THRF12=   1.00D-08

 CPU time for 3-index integral evaluation        26.44 sec
 CPU time for first  half transformation          1.42 sec ( 2683.2 MFLOP/sec)
 CPU time for second half transformation          0.35 sec (  312.0 MFLOP/sec)
 CPU time for sorting                             3.36 sec
 CPU time for fitting                             0.81 sec ( 2348.8 MFLOP/sec)
 CPU time for tilde quantities                    2.13 sec ( 1197.7 MFLOP/sec)
 CPU time for assembly                           12.99 sec ( 2699.7 MFLOP/sec)
 CPU time for tranop_f12                         12.94 sec ( 3555.0 MFLOP/sec)
 CPU time for f12 integrals (total)              85.41 sec
 F12-matrices built in  8 passes.
 F12-matrices built in  8 passes.
 F12-matrices built in  8 passes.
 F12-matrices built in  8 passes.
 FC-matrix built in  8 passes.
 CPU time for f12 matrices (total)               12.41 sec

 Diagonal F12 approximation with fixed coefficients:  TSING= 0.500,  TTRIP= 0.250 (scaled by -1/beta)

 DF-MP2-F12 energy corrections:
 ------------------------------
 Approx.                                    Singlet             Triplet             Total
 DF-MP2-F12/3*C(DX,FIX)                -0.079179498845     -0.009329084332     -0.088508583177
 DF-MP2-F12/3*C(FIX)                   -0.074686043380     -0.008703962849     -0.083390006229
 DF-MP2-F12/3C(FIX)                    -0.074619258083     -0.009015376255     -0.083634634338

 DF-MP2-F12 correlation energies:
 --------------------------------
 Approx.                                    Singlet             Triplet             Ecorr            Total Energy
 DF-MP2                                -0.615520653077     -0.376272709269     -0.991793362346   -266.739470602214
 DF-MP2-F12/3*C(DX,FIX)                -0.694700151923     -0.385601793600     -1.080301945523   -266.827979185390
 DF-MP2-F12/3*C(FIX)                   -0.690206696457     -0.384976672118     -1.075183368575   -266.822860608443
 DF-MP2-F12/3C(FIX)                    -0.690139911160     -0.385288085524     -1.075427996684   -266.823105236552

 SCS-DF-MP2 energies (F_SING= 1.20000  F_TRIP= 0.62222  F_PARALLEL= 0.33333):
 ----------------------------------------------------------------------------
 SCS-DF-MP2                            -0.972750025015   -266.720427264883
 SCS-DF-MP2-F12/3*C(DX,FIX)            -1.073570187214   -266.821247427082
 SCS-DF-MP2-F12/3*C(FIX)               -1.067789076177   -266.815466316045
 SCS-DF-MP2-F12/3C(FIX)                -1.067902702163   -266.815579942030
 

 Symmetry restored.
 Symmetry transformation completed.

 Number of N-1 electron functions:              14
 Number of N-2 electron functions:             105
 Number of singly external CSFs:              2642
 Number of doubly external CSFs:           5130358
 Total number of CSFs:                     5133001

 Pair and operator lists are different

 Length of J-op  integral file:               1.29 GB
 Length of K-op  integral file:               1.45 GB
 Length of 3-ext integral record:             0.00 MB

 For full I/O caching in triples, increase memory by155552668 words to 283.8 Mword
 NPASS IN TRSOR3                     2

 Integral transformation finished. Total CPU: 298.80 sec, npass=  1  Memory used:  82.01 MW

 Reference energy:                   -265.74767724

 Adding F12 terms to K(Cij), methodcc=6,  factor=1.0

 ITER.      SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.26432057    -0.98651566  -266.73419290     0.00538108     0.03537158  0.84D-02  0.57D-02  1  1   516.83
   2      1.28388838    -0.98526539  -266.73294263     0.00125027    -0.02303067  0.20D-03  0.80D-03  2  2   618.24
   3      1.29273234    -0.98585371  -266.73353095    -0.00058831    -0.00335794  0.30D-03  0.54D-04  3  3   719.76
   4      1.29809943    -0.98579533  -266.73347257     0.00005838    -0.00207146  0.42D-04  0.14D-04  4  4   821.84
   5      1.30111023    -0.98580438  -266.73348162    -0.00000905    -0.00063593  0.11D-04  0.18D-05  5  5   923.60
   6      1.30233570    -0.98575943  -266.73343667     0.00004495    -0.00008957  0.86D-06  0.40D-06  6  6  1025.71
   7      1.30266405    -0.98574494  -266.73342218     0.00001449    -0.00002586  0.18D-06  0.56D-07  6  1  1128.45
   8      1.30270775    -0.98574589  -266.73342313    -0.00000094     0.00000315  0.38D-07  0.12D-07  6  3  1231.21
   9      1.30275207    -0.98574262  -266.73341986     0.00000326    -0.00001171  0.91D-08  0.20D-08  6  2  1333.53
  10      1.30275499    -0.98574293  -266.73342017    -0.00000031     0.00000035  0.29D-08  0.62D-09  6  4  1435.98
  11      1.30275653    -0.98574311  -266.73342035    -0.00000018     0.00000019  0.82D-09  0.19D-09  6  5  1538.35
  12      1.30275340    -0.98574339  -266.73342063    -0.00000028     0.00000095  0.15D-09  0.53D-10  6  1  1640.82
  13      1.30275306    -0.98574348  -266.73342072    -0.00000009     0.00000037  0.16D-10  0.78D-11  6  6  1742.90
  14      1.30275288    -0.98574345  -266.73342069     0.00000003    -0.00000010  0.34D-11  0.16D-11  6  2  1845.79
  15      1.30275303    -0.98574345  -266.73342069     0.00000000    -0.00000003  0.39D-12  0.29D-12  6  3  1948.55
  16      1.30275305    -0.98574344  -266.73342068     0.00000001    -0.00000003  0.73D-13  0.39D-13  6  1  2050.74

 Norm of t1 vector:      0.13806819      S-energy:     0.00000048      T1 diagnostic:  0.01845014
                                                                       D1 diagnostic:  0.07307945

 Singles amplitudes (print threshold =  0.500E-01):

         I         SYM. A    A   T(IA)

        13         2         1     -0.05421522

 Adding energy correction from Wij-K(Fij), methodcc=6  factor=1.0
 
  F12b singlet correction               0.013617243080
  F12b triplet correction               0.001048026430
  F12b total correction                 0.014665269510

   CPU time for triples:   2032.89 sec for i =  1 - 13 / 14 (~  81.0 % done)
   CPU time for triples:    510.27 sec for i = 14 - 14 / 14 (  100.0 % done)

 Total CPU time for triples:   2543.66 sec


 RESULTS
 =======

  Reference energy                   -265.745372550870
  F12 singles correction               -0.002304688998

  F12 singles corrections added to reference energy

  New reference energy               -265.747677239868

  F12b singlet correction              -0.060401462859
  F12b triplet correction              -0.007630120151
  F12b total correction                -0.068031583010

  F12b corrections for ansatz F12/3C(FIX) added to CCSD energy

  CCSD-F12b singlet pair energy        -0.711797917864
  CCSD-F12b triplet pair energy        -0.341977585683

  CCSD-F12b correlation energy         -1.053775024658
  Triples (T) contribution             -0.048810207392
  Total correlation energy             -1.102585232050

  CCSD-F12b total energy             -266.801452264526
  CCSD[T]-F12b energy                -266.852943141286
  CCSD-T-F12b energy                 -266.849416345160
 !CCSD(T)-F12b total energy          -266.850262471918

 Program statistics:

 Available memory in ccsd:               127998387
 Min. memory needed in ccsd:              12893024
 Max. memory used in ccsd:                17563958
 Max. memory used in cckext:              18713946 (17 integral passes)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20     1002.68       500      700      610      900      950      970     1000      129      960     1100   
                                          VAR     GEOM    BASINP   SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700      960(1)  1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER    ABASIS    JKOP   

              2      10        3.93       500      610      700     1000     2100     7360     7350     5300     5600     5500   
                                          VAR    BASINP    GEOM     BASIS     RHF    F12ABS    EF12     HESS     GINFO    HINFO   

 PROGRAMS   *        TOTAL   CCSD(T)       RHF       INT   RESTART
 CPU TIMES  *      4819.11   4678.98     26.26    113.63      0.08
 REAL TIME  *      5323.02 SEC
 DISK USED  *        14.92 GB      
 SF USED    *         4.48 GB      
 GA USED    *         2.40 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************


 PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J. Werner


 *** Long output written to logfile /users/nesbitt/djn/molpro/malonaldehyde/newgeom_vnz12/vtzf12_irc_full_restart/mal_vtzf12_irc_full_restart.log ***


 Geometry optimization using default procedure for command CCSD(T)-F12B

 Inactive variables:    RXCT

 Active variables:      RCHT RCCLT THCCLT RCCRT THCCRT RCOLT
                        TOCCLT RCORT TOCCRT RCHLT THCOLT RCHRT
                        THCORT RHXTUNT DHXCT

 Geometry written to block  1 of record 700

 Optimized active variables along the reaction path will be saved in file mal_vtzf12_irc_full_restart.act

 Numerically approximating hessian using central energy differences

 Task list generated. Total number of displacements:    240


