[molpro-user] restarting job on cluster node

Gabriel Freitas gabrielnfreitas at gmail.com
Thu Dec 30 18:52:34 GMT 2010


Hello Peter and David,

I had a similar problem, and exploring the code, I found a way to, somehow,
go over it.

It's possible to restart an IRC with the keyword idir=0 instead of
idir=+1/-1, within the optg command. It's not reasonable to determine a
direction if you don't start at a saddle point, which is the case. Setting
idir=0 makes it simply go downhill.

Well, it will not give exactly the same path as if the job hadn't died,
since the algorithm that determines a step in the IRC uses some information
(curvature and gradient, if I'm not mistaken) from a previous point. But
from the second point on (of your restart), the algorithm is the same used
from the third point on of the irc starting from a TS geometry.

In other words, despite the paths are not exactly the same (and it's not
possible to really guarantee which one is the best), comparing the path
obtained from a restart with the corresponding that would be got in the
original job, the result is pretty much the same. In principle, the same
minimum will be reached, and the path will be valid.

It must be noticed, however, that it seems that Molpro doesn't read hessians
from a restart or external file. It implies that approximate hessian will be
calculated for the first point in the restart, and henceforth the update
scheme chosen will be applicable.

I recommend to check if the geometry read by the restart job (printed in the
.out) matches the geometry of the last step of the killed job. Although I
think it is, it's possible that the geometry read is the last one used in
the gradient procedure, which is not the one desired.

Hope that helps.

Regards,
Gabriel Freitas
gabrielnfreitas at gmail.com
Ph.D Student
UFRJ - Rio de Janeiro - Brazil

2010/12/29 Peter Ruprecht <ruprech at jilau1.colorado.edu>

> Dear Molpro community,
>
> (Disclaimer: I'm not much of a Molpro user, just the system administrator,
> so please take that into consideration if replying ;)
>
> One of my users had a long-running calculation that was killed after 100
> days upon hitting our cluster's walltime limit.  Since the job was very
> close to finishing at that point, we wanted to be able to restart it where
> it left off.  So, the user resubmitted the identical input file to the same
> cluster node where the job had been running.  On this node, the .wfu file
> and various other temp files from the original job were still waiting in the
> local $TMPDIR.  Our understanding is that Molpro is smart enough to pick up
> again where the original calculation was killed.
>
> However, it looks like the calculation has started over from the beginning.
>  Any ideas what we might have done wrong?  The input file and output file
> from the attempted restart are attached.  (Don't be confused by the fact
> that the input file has "restart" in it; so did the original job, which had
> been restarted in a different way from still another previous job.)
>
> If my explanation is not clear enough or you need more info, please let me
> know.  Any help at all toward not losing 100 days of runtime will be
> gratefully appreciated!
>
> Thanks,
> Peter Ruprecht
> JILA / University of Colorado
>
>
>  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
>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>
>
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