[molpro-user] ARMCI test errors after compiling with GA/MPICH2, gfortran, ATLAS on Ubuntu 11.04

Gregory Magoon gmagoon at MIT.EDU
Sat Jun 11 00:38:40 BST 2011


Thanks very much for the tips, Andy. I've attached a couple of example .errout
files from failed test jobs. I'll try ACML as you suggest. Regarding ATLAS, I
get a few errors when running the configure script, but I figured these were
benign and probably related to not being able to determine architecture, etc.,
but perhaps I am mistaken?:

user at kamet:~/ATLAS3.8.4/buildTMP$ ../configure --prefix=/opt/ATLAS3.8.4 -Si
cputhrchk 0 -C if `which gfortran` -F if '-O3 -m64 -fdefault-integer-8'
gcc -I/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/include  -g -w -c
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/atlconf_misc.c
gcc -I/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/include  -g -w -o xconfig
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/config.c atlconf_misc.o
atlconf_misc.o: In function `CmndResults':
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/atlconf_misc.c:306: warning: the
use of `tmpnam' is dangerous, better use `mkstemp'
./xconfig -d s /home/user/ATLAS3.8.4/buildTMP/../ -d b
/home/user/ATLAS3.8.4/buildTMP  -Si cputhrchk 0 -C if /usr/bin/gfortran -F if
'-O3 -m64 -fdefault-integer-8'
atlconf_misc.o: In function `CmndResults':
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/atlconf_misc.c:306: warning: the
use of `tmpnam' is dangerous, better use `mkstemp'

OS configured as Linux (1)
atlconf_misc.o: In function `CmndResults':
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/atlconf_misc.c:306: warning: the
use of `tmpnam' is dangerous, better use `mkstemp'

Assembly configured as GAS_x8664 (2)
atlconf_misc.o: In function `CmndResults':
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/atlconf_misc.c:306: warning: the
use of `tmpnam' is dangerous, better use `mkstemp'

Vector ISA Extension configured as  SSE3 (2,28)
atlconf_misc.o: In function `CmndResults':
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/atlconf_misc.c:306: warning: the
use of `tmpnam' is dangerous, better use `mkstemp'
ERROR: enum fam=3, chip=2, mach=0
make[3]: *** [atlas_run] Error 44
make[2]: *** [IRunArchInfo_x86] Error 2
atlconf_misc_BE.o: In function `CmndResults':
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/atlconf_misc.c:306: warning: the
use of `tmpnam' is dangerous, better use `mkstemp'

Architecture configured as  UNKNOWNx86 (26)
ERROR: enum fam=3, chip=2, mach=0
make[3]: *** [atlas_run] Error 44
make[2]: *** [IRunArchInfo_x86] Error 2

Clock rate configured as 2401Mhz
ERROR: enum fam=3, chip=2, mach=0
make[3]: *** [atlas_run] Error 44
make[2]: *** [IRunArchInfo_x86] Error 2

Maximum number of threads configured as  16
atlconf_misc.o: In function `CmndResults':
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/atlconf_misc.c:306: warning: the
use of `tmpnam' is dangerous, better use `mkstemp'
Parallel make command configured as '$(MAKE) -j 16'
ERROR: enum fam=3, chip=2, mach=0
make[3]: *** [atlas_run] Error 44
make[2]: *** [IRunArchInfo_x86] Error 2
Cannot detect CPU throttling.

The rest of the ATLAS configure output seems to go normally without errors.

Greg

Quoting Andy May <MayAJ1 at cardiff.ac.uk>:

> Greg,
>
> These jobs run with no problem when I compile ATLAS and Molpro with 
> exactly the same options on my machine. Of course there are small 
> differences because of the different Linux flavours we are using (I'm 
> using openSUSE 11.4, gcc 4.5.1), but I think it unlikely this is the 
> issue.
>
> Tracking back through this discussion, I see that:
>
> ./configure -batch -gcc -gfortran -mpp -auto-ga-tcgmsg-mpich2 
> -instroot /usr/local/molpro2010.1 -noblas -nolapack
>
> worked, but that:
>
> ./configure -batch -gcc -gfortran -mpp -auto-ga-tcgmsg-mpich2 
> -instroot /usr/local/molpro2010.1 -blaspath /opt/ATLAS3.8.4/lib
>
> does not. It therefore looks very much like the ATLAS on your machine 
> is not functioning correctly, but I have no idea why since it is 
> built with exactly the same options which work for me. It's pretty 
> difficult for me to debug without being able to reproduce the 
> failures, can you send me one of the .errout files from a failing 
> job? Can you also try with a different external library, eg. ACML:
>
> http://developer.amd.com/Downloads/acml-4-4-0-gfortran-64bit-int64.tgz
>
> ./configure -batch -gcc -gfortran -mpp -auto-ga-tcgmsg-mpich2 
> -instroot /usr/local/molpro2010.1 -blaspath 
> /opt/acml4.4.0/gfortran64_int64/lib
>
> to see what happens in this case?
>
> Best wishes,
>
> Andy

-------------- next part --------------

 Primary working directories    : /tmp/user
 Secondary working directories  : /tmp/user
 Wavefunction directory         : /home/user/wfu/
 Main file repository           : /tmp/user/

 ARCHNAME  : Linux/x86_64
 FC        : /usr/bin/gfortran
 FCVERSION : 4.5.2
 BLASLIB   : -L/opt/ATLAS3.8.4/lib -lf77blas -lcblas -latlas
 id        : mitsand

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

 Using customized tuning parameters: mindgm=28; mindgv=240; mindgc=14; mindgr=4; noblas=0; mincuda=1000; minvec=7
 default implementation of scratch files=sf  

 wf,spin=2
  
 symmetry,xy,z
 geometry
 se1
 se2, se1, rsese
 end
  
 rsese = 2.2  ang
 basis = cc-pVdZ-PP
  
 uhf
 ump2
 optg,grad=1e-5
  
 e_opt=energy
 e_old=-743.94442901
 step_old=3
 step=optstep
 demax=max(abs(e_old-e_opt))
 $meth=ump2
 ierr=0
 if(demax.gt.1.d-7.or.step.ne.step_old) ierr=1
  
 if(ierr.eq.0) then
 table,meth,e_opt,step
 save,test.log
 title,Results for job se2_opt.test
 title,No errors detected. Max error:  energy=$demax
 else
 table,meth,e_opt,e_old,step,step_old
 save,test.log
 title,Results for job se2_opt.test
 title,ERRORS DETECTED. Max error:  energy=$demax
 endif
  
  

 Variables initialized (665), CPU time= 0.02 sec
 Commands  initialized (462), CPU time= 0.03 sec, 486 directives.
 Default parameters read. Elapsed time= 0.11 sec

 Checking input...
 Passed
1


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

                                    Version 2010.1 linked 10 Jun 2011 14:09:21


 **********************************************************************************************************************************
 LABEL *                                                                                 
 Linux-2.6.38-8-server/kamet(x86_64) 64 bit mpp version                                  DATE: 10-Jun-11          TIME: 18:39:50  
 **********************************************************************************************************************************

 SHA1:             e6c4821618dc9e4abcde68cac74c052830295b88
 **********************************************************************************************************************************

 Variable memory set to    8000000 words,  buffer space   230000 words

 ZSYMEL=XY Z  

 SETTING RSESE          =         2.20000000  ANG                             
 SETTING BASIS          =    CC-PVDZ-PP


 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry Se   ECP ECP10MDF             selected for group  1
 Library entry SE     S cc-pVDZ-PP           selected for orbital group  1
 Library entry SE     P cc-pVDZ-PP           selected for orbital group  1
 Library entry SE     D cc-pVDZ-PP           selected for orbital group  1

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

 Geometry written to block  1 of record 700

 Orientation using atomic masses  
 Molecule type: Linear
 User-specified symmetry elements: Z,XY
 Symmetry elements: Z,XY
 Rotational constants:       2.6448112      2.6448112      0.0000000 GHz  (calculated with average atomic masses)

 Point group  C2h 



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  SE1    24.00    0.000000000    0.000000000   -2.078698745
   2  SE2    24.00    0.000000000    0.000000000    2.078698745

 Bond lengths in Bohr (Angstrom)

 1-2  4.157397489
     (2.200000000)

 NUCLEAR CHARGE:                   48
 NUMBER OF PRIMITIVE AOS:         142
 NUMBER OF SYMMETRY AOS:          128
 NUMBER OF CONTRACTIONS:           46   (  13Ag  +  13Au  +  10Bu  +  10Bg  )
 NUMBER OF CORE ORBITALS:          18   (   5Ag  +   5Au  +   4Bu  +   4Bg  )
 NUMBER OF VALENCE ORBITALS:        8   (   2Ag  +   2Au  +   2Bu  +   2Bg  )


 LX: Bg           LY: Bg           LZ: Ag 


 NUCLEAR REPULSION ENERGY  138.54821472

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 1 2 3   1 2 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 1 1 2 3   1 2 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 3:   1 2 1 2 1 2 1 2 1 2
 EXTRA SYMMETRY OF AOS IN SYMMETRY 4:   1 2 1 2 1 2 1 2 1 2


 Eigenvalues of metric

         1 0.131E-02 0.863E-01 0.118E+00 0.754E+00 0.754E+00 0.792E+00 0.996E+00 0.107E+01
         2 0.130E-02 0.229E-01 0.992E-01 0.338E+00 0.716E+00 0.716E+00 0.810E+00 0.100E+01
         3 0.112E+00 0.112E+00 0.801E+00 0.801E+00 0.100E+01 0.100E+01 0.138E+01 0.138E+01
         4 0.870E-01 0.870E-01 0.571E+00 0.571E+00 0.998E+00 0.998E+00 0.110E+01 0.110E+01


 Contracted 2-electron integrals neglected if value below      1.0D-11
 AO integral compression algorithm  1   Integral accuracy      1.0D-11

     2.097 MB (compressed) written to integral file ( 59.1%)

     Node minimum: 0.262 MB, node maximum: 0.262 MB


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:      18528.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:      18528      RECORD LENGTH: 524288

 Memory used in sort:       0.58 MW

 SORT1 READ      398552. AND WROTE        9121. INTEGRALS IN      1 RECORDS. CPU TIME:     0.01 SEC, REAL TIME:     0.03 SEC
 SORT2 READ       75296. AND WROTE      156130. INTEGRALS IN      8 RECORDS. CPU TIME:     0.02 SEC, REAL TIME:     0.01 SEC

 Node minimum:       18528.  Node maximum:       20172. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.59       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1420     1200     1210     1080     1700     1600     1650   
                                           T        V       ECP      H0       H01     AOSYM    OPER      SMH    MOLCAS    

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *         0.84      0.29
 REAL TIME  *         0.87 SEC
 DISK USED  *        34.18 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

1PROGRAM * UHF-SCF       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:      25+   23-
 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:                  0.30 (ALPHA)   0.30 (BETA) 



 Orbital guess generated from atomic densities. Full valence occupancy:    7   7   6   6

 Molecular orbital dump at record        2200.2

 Initial alpha occupation   7   6   6   6
 Initial beta  occupation   7   6   6   4

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -743.71434841   1408.072825    0.00000    0.00000    0.00000    0
    2      0.156D-01      0.528D-02      -743.72841943   1411.508655    0.00000    0.00000    0.00000    1
    3      0.471D-02      0.217D-02      -743.73112734   1411.471809    0.00000    0.00000    0.00000    2
    4      0.350D-02      0.945D-03      -743.73193314   1411.636934    0.00000    0.00000    0.00000    3
    5      0.725D-03      0.229D-03      -743.73197421   1411.630401    0.00000    0.00000    0.00000    4
    6      0.248D-03      0.708D-04      -743.73197855   1411.630906    0.00000    0.00000    0.00000    5
    7      0.786D-04      0.219D-04      -743.73197902   1411.632592    0.00000    0.00000    0.00000    6
    8      0.133D-04      0.534D-05      -743.73197905   1411.632652    0.00000    0.00000    0.00000    6
    9      0.264D-05      0.148D-05      -743.73197905   1411.632576    0.00000    0.00000    0.00000    6
   10      0.153D-05      0.442D-06      -743.73197905   1411.632606    0.00000    0.00000    0.00000    6
   11      0.172D-06      0.641D-07      -743.73197905   1411.632592    0.00000    0.00000    0.00000    6
   12      0.232D-07      0.114D-07      -743.73197905   1411.632597    0.00000    0.00000    0.00000    6

 Final alpha occupancy:   7   6   6   6
 Final beta  occupancy:   7   6   6   4

 !UHF STATE 1.1 Energy               -743.731979046972
 Nuclear energy                       138.54821472
 One-electron energy                -1588.09649245
 Two-electron energy                  705.81629869
 Virial quotient                       -1.40919991
 !UHF STATE 1.1 Dipole moment           0.00000000     0.00000000     0.00000000
 Dipole moment /Debye                   0.00000000     0.00000000     0.00000000

 Orbital energies for positive spin:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1          8.1          9.1
     -8.928917    -6.808998    -2.618925    -2.612172    -2.612172    -1.038391    -0.476547     0.423770     0.527415

         1.2          2.2          3.2          4.2          5.2          6.2          7.2          8.2
     -8.928832    -6.808609    -2.613077    -2.611984    -2.611984    -0.861750     0.081052     0.505640

         1.3          2.3          3.3          4.3          5.3          6.3          7.3          8.3
     -6.810813    -6.810813    -2.615208    -2.615208    -0.476263    -0.476263     0.516631     0.516631

         1.4          2.4          3.4          4.4          5.4          6.4          7.4          8.4
     -6.810765    -6.810765    -2.613165    -2.613165    -0.359612    -0.359612     0.556232     0.556232

 Orbital energies for negative spin:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1          8.1          9.1
     -8.919271    -6.807043    -2.614964    -2.601974    -2.601974    -0.966806    -0.445630     0.437128     0.544629

         1.2          2.2          3.2          4.2          5.2          6.2          7.2          8.2
     -8.919150    -6.806634    -2.608953    -2.601540    -2.601540    -0.736810     0.108284     0.518448

         1.3          2.3          3.3          4.3          5.3          6.3          7.3          8.3
     -6.795763    -6.795763    -2.609944    -2.609944    -0.354666    -0.354666     0.544585     0.544585

         1.4          2.4          3.4          4.4          5.4          6.4          7.4          8.4
     -6.795701    -6.795701    -2.607724    -2.607724    -0.012972    -0.012972     0.606399     0.606399

 EXPECTATION VALUE OF S**2:             2.02930088

 Natural orbitals saved to record    2200.2 (Orbital set 3)

 Orbital spaces for UNO-CAS (Min. occupation: 0.020  Max. occupation: 1.980):

 Closed:        7   6   6   4
 Active:        0   0   0   2


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.59       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1420     1200     1210     1080     1700     1600     1650   
                                           T        V       ECP      H0       H01     AOSYM    OPER      SMH    MOLCAS    

              2       3        0.30       700     1000     2200   
                                         GEOM     BASIS     UHF  

 PROGRAMS   *        TOTAL       UHF       INT
 CPU TIMES  *         0.86      0.02      0.29
 REAL TIME  *         0.90 SEC
 DISK USED  *        37.48 MB      
 SF USED    *         0.00 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************


1PROGRAM * UMP2 (Unrestricted open-shell)     Authors: U. Schumann, H.-J. Werner, 2001


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

 Number of core orbitals:          18 (   5   5   4   4 )
 Number of closed-shell orbitals:   5 (   2   1   2   0 )
 Number of active  orbitals:        2 (   0   0   0   2 )
 Number of external orbitals:      21 (   6   7   4   4 )

 Reading UHF information from record   2200.2

                               TOTAL       A-A         B-B         A-B
 Pair energies:            -0.21244665 -0.02993357 -0.03308055 -0.14943253
 Singles energies:          0.00000000  0.00000000  0.00000000

 Reference energy                    -743.731979046971
 Correlation energy                    -0.212446649514
 !UMP2 STATE 1.1 Energy              -743.944425696486


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.59       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1420     1200     1210     1080     1700     1600     1650   
                                           T        V       ECP      H0       H01     AOSYM    OPER      SMH    MOLCAS    

              2       3        0.30       700     1000     2200   
                                         GEOM     BASIS     UHF  

 PROGRAMS   *        TOTAL      UMP2       UHF       INT
 CPU TIMES  *         1.02      0.10      0.02      0.29
 REAL TIME  *         1.05 SEC
 DISK USED  *        37.48 MB      
 SF USED    *         0.32 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************


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


 BFGS update of hessian

 *** Long output written to logfile /home/user/Molpro/testjobs/se2_optump2.log ***


 Geometry optimization using default procedure for command UMP2

 Geometry written to block  1 of record 700

 Number of displacements for numerical gradient:      2

 Starting numerical gradient for UMP2
 Numerical gradient completed. CPU-time:     1.02 sec, Elapsed:     1.03 sec

 Making model hessian for Z-matrix coordinates

 Quadratic Steepest Descent - Minimum Search

 Optimization point 1

 Variable                      Last           Current        Next           Gradient       Hessian

 E(UMP2) / Hartree           0.00000000  -743.94442570     0.00000000
 RSESE / ANG                 0.00000000     2.20000000     1.96187030     7.79482377     1.99771815
 Convergence:                0.00000000  (line search)     0.44999991     4.12484309  (total)

 Number of displacements for numerical gradient:      2

 Starting numerical gradient for UMP2
 Numerical gradient completed. CPU-time:     1.06 sec, Elapsed:     1.07 sec

 Optimization point 2

 Variable                      Last           Current        Next           Gradient       Hessian

 E(UMP2) / Hartree        -743.94442570  -743.91229592     0.00000000
 RSESE / ANG                 2.20000000     1.96187030     1.97131020    -0.32175594    34.08470206
 Convergence:                0.00000000  (line search)     0.01783881     0.17026591  (total)

 Number of displacements for numerical gradient:      2

 Starting numerical gradient for UMP2
 Numerical gradient completed. CPU-time:     1.02 sec, Elapsed:     1.04 sec

 Optimization point 3

 Variable                      Last           Current        Next           Gradient       Hessian

 E(UMP2) / Hartree        -743.91229592  -743.91523918     0.00000000
 RSESE / ANG                 1.96187030     1.97131020     2.11580566    -0.30202466     2.09020165
 Convergence:                0.00000000  (line search)     0.27305685     0.15982457  (total)

 Number of displacements for numerical gradient:      2

 Starting numerical gradient for UMP2
 Numerical gradient completed. CPU-time:     1.14 sec, Elapsed:     1.15 sec

 Optimization point 4

 Variable                      Last           Current        Next           Gradient       Hessian

 E(UMP2) / Hartree        -743.91523918  -743.94118678     0.00000000
 RSESE / ANG                 1.97131020     2.11580566     2.16765095    -0.07975194     1.53826779
 Convergence:                0.00000000  (line search)     0.09797340     0.04220291  (total)

 Number of displacements for numerical gradient:      2

 Starting numerical gradient for UMP2
 Numerical gradient completed. CPU-time:     1.09 sec, Elapsed:     1.10 sec

 Optimization point 5

 Variable                      Last           Current        Next           Gradient       Hessian

 E(UMP2) / Hartree        -743.94118678  -743.94393980     0.00000000
 RSESE / ANG                 2.11580566     2.16765095     2.19649118    -0.02850653     0.98842938
 Convergence:                0.00000000  (line search)     0.05450014     0.01508501  (total)

 Number of displacements for numerical gradient:      2

 Starting numerical gradient for UMP2
 Numerical gradient completed. CPU-time:     1.10 sec, Elapsed:     1.11 sec

 Optimization point 6

 Variable                      Last           Current        Next           Gradient       Hessian

 E(UMP2) / Hartree        -743.94393980  -743.94441324     0.00000000
 RSESE / ANG                 2.16765095     2.19649118     2.20247581    -0.00489883     0.81856849
 Convergence:                0.00000000  (line search)     0.01130931     0.00259235  (total)

 Number of displacements for numerical gradient:      2

 Starting numerical gradient for UMP2
 Numerical gradient completed. CPU-time:     1.04 sec, Elapsed:     1.06 sec

 Optimization point 7

 Variable                      Last           Current        Next           Gradient       Hessian

 E(UMP2) / Hartree        -743.94441324  -743.94442891     0.00000000
 RSESE / ANG                 2.19649118     2.20247581     2.20299891    -0.00039377     0.75277123
 Convergence:                0.00000000  (line search)     0.00098851     0.00020838  (total)

 Number of displacements for numerical gradient:      2

 Starting numerical gradient for UMP2
 Numerical gradient completed. CPU-time:     1.08 sec, Elapsed:     1.08 sec

 Optimization point 8

 Variable                      Last           Current        Next           Gradient       Hessian

 E(UMP2) / Hartree        -743.94442891  -743.94442901     0.00000000
 RSESE / ANG                 2.20247581     2.20299891     2.20300733    -0.00000624     0.74083842
 Convergence:                0.00000000  (line search)     0.00001592     0.00000330  (total)

 END OF GEOMETRY OPTIMIZATION.    TOTAL CPU:        12.0 SEC

 ITER.   ENERGY(OLD)    ENERGY(NEW)      DE          GRADMAX     GRADNORM    GRADRMS     STEPMAX     STEPLEN     STEPRMS
   1  -743.94442570  -743.91229592     0.03212978  4.12484309  4.12484309  4.12484309  0.44999991  0.44999991  0.44999991
   2  -743.91229592  -743.91523918    -0.00294326  0.17026591  0.17026591  0.17026591  0.01783881  0.01783881  0.01783881
   3  -743.91523918  -743.94118678    -0.02594760  0.15982457  0.15982457  0.15982457  0.27305685  0.27305685  0.27305685
   4  -743.94118678  -743.94393980    -0.00275302  0.04220291  0.04220291  0.04220291  0.09797340  0.09797340  0.09797340
   5  -743.94393980  -743.94441324    -0.00047344  0.01508501  0.01508501  0.01508501  0.05450014  0.05450014  0.05450014
   6  -743.94441324  -743.94442891    -0.00001567  0.00259235  0.00259235  0.00259235  0.01130931  0.01130931  0.01130931
   7  -743.94442891  -743.94442901    -0.00000010  0.00020838  0.00020838  0.00020838  0.00098851  0.00098851  0.00098851
   8  -743.94442901  -743.94442901     0.00000000  0.00000330  0.00000330  0.00000330  0.00001592  0.00001592  0.00001592

 Geometry written to block  1 of record 700


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.59       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1420     1200     1210     1080     1700     1600     1650   
                                           T        V       ECP      H0       H01     AOSYM    OPER      SMH    MOLCAS    

              2       4        0.30       700     1000     2200     5600   
                                         GEOM     BASIS     UHF     GINFO   

 PROGRAMS   *        TOTAL      OPTG      UMP2       UHF       INT
 CPU TIMES  *        13.08     12.04      0.10      0.02      0.29
 REAL TIME  *        13.94 SEC
 DISK USED  *        59.88 MB      
 SF USED    *         0.32 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING E_OPT          =      -743.94442901  AU                              
 SETTING E_OLD          =      -743.94442901                                  
 SETTING STEP_OLD       =         3.00000000                                  
 SETTING STEP           =         8.00000000  STEPS                           
 SETTING DEMAX          =         0.00000000  AU                              
 SETTING METH           =    UMP2
 SETTING IERR           =         0.00000000                                  
 SETTING IERR           =         1.00000000                                  
                                                                                                                                                                                                                                                                
 Results for job se2_opt.test
 ERRORS DETECTED. Max error:  energy=2.57352895D-09

 METH        E_OPT          E_OLD    STEP  STEP_OLD
 UMP2   -743.9444290   -743.9444290   8.0       3.0
                                                  

      OPTG(UMP2)        UMP2            UHF-SCF 
   -743.94442901   -743.94442570   -743.73197905
 **********************************************************************************************************************************
 Variable memory released
-------------- next part --------------

 Primary working directories    : /tmp/user
 Secondary working directories  : /tmp/user
 Wavefunction directory         : /home/user/wfu/
 Main file repository           : /tmp/user/

 ARCHNAME  : Linux/x86_64
 FC        : /usr/bin/gfortran
 FCVERSION : 4.5.2
 BLASLIB   : -L/opt/ATLAS3.8.4/lib -lf77blas -lcblas -latlas
 id        : mitsand

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

 Using customized tuning parameters: mindgm=28; mindgv=240; mindgc=14; mindgr=4; noblas=0; mincuda=1000; minvec=7
 default implementation of scratch files=sf  

 geometry={c;n,c,r}
 r=2.2
 basis=6-31g
 gthresh,energy=1.d-8
 {rhf;wf,symmetry=1}
 {multi;wf,13,1,1;state,2;weight,1,0.3;wf,13,2,1;weight,0.5;wf,13,3,1;weight,0.5
 failsafe
 cpmcscf,grad,state=1.1,record=5001.2
 cpmcscf,grad,state=2.1,record=5002.2
 cpmcscf,grad,state=1.2,record=5003.2
 cpmcscf,grad,state=1.3,record=5004.2}
  
 forces;samc,5001.2;varsav
 method(1)='MCSCF/ANALYTICAL'
 states(1)=1.1
 e(1)=energy(1)
 dip(1)=dmz(1)
 grad(1)=gradz(2)
  
 forces;samc,5002.2;varsav
 method(2)='MCSCF/ANALYTICAL'
 states(2)=2.1
 e(2)=energy(2)
 dip(2)=dmz(2)
 grad(2)=gradz(2)
  
 forces;samc,5003.2;varsav
 method(3)='MCSCF/ANALYTICAL'
 states(3)=1.2
 e(3)=energy(3)
 dip(3)=dmz(3)
 grad(3)=gradz(2)
  
 forces;samc,5004.2;varsav
 method(4)='MCSCF/ANALYTICAL'
 states(4)=1.3
 e(4)=energy(4)
 dip(4)=dmz(4)
 grad(4)=gradz(2)
 {multi;wf,13,1,1;state,2;weight,1,0.3;wf,13,2,1;weight,0.5;wf,13,3,1;weight,0.5}
  
 forces,numerical,variable=energy(1),dipz=dmz(1),fourpoint,varsave
 method(5)='MCSCF/NUMERICAL'
 states(5)=1.1
 e(5)=energy(1)
 dip(5)=dmz(1)
 grad(5)=gradvar(1)
  
 forces,numerical,variable=energy(2),dipz=dmz(2),fourpoint,varsave
 method(6)='MCSCF/NUMERICAL'
 states(6)=2.1
 e(6)=energy(2)
 dip(6)=dmz(2)
 grad(6)=gradvar(1)
  
 forces,numerical,variable=energy(3),dipz=dmz(3),fourpoint,varsave
 method(7)='MCSCF/NUMERICAL'
 states(7)=1.2
 e(7)=energy(3)
 dip(7)=dmz(3)
 grad(7)=gradvar(1)
  
 forces,numerical,variable=energy(4),dipz=dmz(4),fourpoint,varsave
 method(8)='MCSCF/NUMERICAL'
 states(8)=1.3
 e(8)=energy(4)
 dip(8)=dmz(4)
 grad(8)=gradvar(1)
  
 show,e,dip,grad
 EOLD    =    [-92.30073945   -92.17662148   -92.22623028   -92.22623028   -92.30073945   -92.17662148\\
               -92.22623028   -92.22623028]
 DIPOLD  =    [-0.59634952     0.54892952     0.08513709     0.08513709    -0.59634953     0.54892952\\
                0.08513711     0.08513711]
 GOLD    =    [-0.09381717    -0.05036692    -0.21538718    -0.21538718    -0.09381717    -0.05036691\\
               -0.21538718    -0.21538718]
  
  
 de=max(abs(e-eold))
 dd=max(abs(dip-dipold))
 dg=max(abs(grad-gold))
  
 if(de.lt.1.d-7.and.dd.lt.1.d-6.and.dg.lt.1.d-6) then
 table,method,states,e,dip,grad
 save,test.log
 title,Results for job cn_samc_forces.test
 title,No errors detected. Max errors: energy=$de, dipole=$dd,'  gradient=',$dg
 else
 table,method,states,e,e-eold,dip,dip-dipold,grad,grad-gold
 save,test.log
 title,Results for job cn_samc_forces.test
 title,ERRORS DETECTED in job cn_samc_forces.test. Max errors:  energy=$de, dipole=$dd,'  gradient=',$dg
 endif
  

 Variables initialized (665), CPU time= 0.04 sec
 Commands  initialized (462), CPU time= 0.04 sec, 486 directives.
 Default parameters read. Elapsed time= 0.14 sec

 Checking input...
 Passed
1


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

                                    Version 2010.1 linked 10 Jun 2011 14:09:21


 **********************************************************************************************************************************
 LABEL *                                                                                 
 Linux-2.6.38-8-server/kamet(x86_64) 64 bit mpp version                                  DATE: 10-Jun-11          TIME: 14:52:54  
 **********************************************************************************************************************************

 SHA1:             e6c4821618dc9e4abcde68cac74c052830295b88
 **********************************************************************************************************************************
 SETTING R              =         2.20000000                                  

 Variable memory set to    8000000 words,  buffer space   230000 words

 SETTING BASIS          =    6-31G

 THRESHOLDS:

 ZERO    =  1.00D-12  ONEINT  =  1.00D-12  TWOINT  =  1.00D-11  PREFAC  =  1.00D-14  LOCALI  =  1.00D-09  EORDER  =  1.00D-04
 ENERGY  =  1.00D-08  ETEST   =  0.00D+00  EDENS   =  0.00D+00  THRDEDEF=  1.00D-06  GRADIENT=  1.00D-02  STEP    =  1.00D-03
 ORBITAL =  1.00D-05  CIVEC   =  1.00D-05  COEFF   =  1.00D-04  PRINTCI =  5.00D-02  PUNCHCI =  9.90D+01  OPTGRAD =  3.00D-04
 OPTENERG=  1.00D-06  OPTSTEP =  3.00D-04  THRGRAD =  1.00D-10  COMPRESS=  1.00D-11  VARMIN  =  1.00D-07  VARMAX  =  1.00D-03
 THRDOUB =  0.00D+00  THRDIV  =  1.00D-05  THRRED  =  1.00D-07  THRPSP  =  1.00D+00  THRDC   =  1.00D-10  THRCS   =  1.00D-10
 THRNRM  =  1.00D-08  THREQ   =  0.00D+00  THRDE   =  1.00D+00  THRREF  =  1.00D-05  SPARFAC =  1.00D+00  THRDLP  =  1.00D-07
 THRDIA  =  1.00D-10  THRDLS  =  1.00D-07  THRGPS  =  0.00D+00  THRKEX  =  0.00D+00  THRDIS  =  2.00D-01  THRVAR  =  1.00D-10
 THRLOC  =  1.00D-06  THRGAP  =  1.00D-06  THRLOCT = -1.00D+00  THRGAPT = -1.00D+00  THRORB  =  1.00D-06  THRMLTP =  0.00D+00
 THRCPQCI=  1.00D-10  KEXTA   =  0.00D+00  THRCOARS=  0.00D+00  SYMTOL  =  1.00D-06  GRADTOL =  1.00D-06  THROVL  =  1.00D-08
 THRORTH =  1.00D-08  GRID    =  1.00D-06  GRIDMAX =  1.00D-03  DTMAX   =  0.00D+00



 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry C      S 6-31G                selected for orbital group  1
 Library entry C      P 6-31G                selected for orbital group  1
 Library entry N      S 6-31G                selected for orbital group  2
 Library entry N      P 6-31G                selected for orbital group  2

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

 Geometry written to block  1 of record 700

 Orientation using atomic masses  
 Molecule type: Linear
 Symmetry elements: X,Y
 Rotational constants:      57.6664836     57.6664836      0.0000000 GHz  (calculated with average atomic masses)

 Point group  C2v 



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  C       6.00    0.000000000    0.000000000   -1.184376021
   2  N       7.00    0.000000000    0.000000000    1.015623979

 Bond lengths in Bohr (Angstrom)

 1-2  2.200000000
     (1.164189860)

 NUCLEAR CHARGE:                   13
 NUMBER OF PRIMITIVE AOS:          44
 NUMBER OF SYMMETRY AOS:           44
 NUMBER OF CONTRACTIONS:           18   (  10A1  +   4B1  +   4B2  +   0A2  )
 NUMBER OF CORE ORBITALS:           2   (   2A1  +   0B1  +   0B2  +   0A2  )
 NUMBER OF VALENCE ORBITALS:        8   (   4A1  +   2B1  +   2B2  +   0A2  )


 NUCLEAR REPULSION ENERGY   19.09090909


 Eigenvalues of metric

         1 0.106E-01 0.201E+00 0.306E+00 0.361E+00 0.432E+00 0.926E+00 0.960E+00 0.140E+01
         2 0.247E+00 0.534E+00 0.991E+00 0.223E+01
         3 0.247E+00 0.534E+00 0.991E+00 0.223E+01


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

     2.097 MB (compressed) written to integral file (100.0%)

     Node minimum: 0.262 MB, node maximum: 0.262 MB


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:        544.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:        544      RECORD LENGTH: 524288

 Memory used in sort:       0.56 MW

 SORT1 READ        7911. AND WROTE         538. INTEGRALS IN      1 RECORDS. CPU TIME:     0.01 SEC, REAL TIME:     0.02 SEC
 SORT2 READ        4926. AND WROTE        5250. INTEGRALS IN      8 RECORDS. CPU TIME:     0.01 SEC, REAL TIME:     0.01 SEC

 Node minimum:         544.  Node maximum:         926. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        2.55       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *         1.04      0.08
 REAL TIME  *         1.06 SEC
 DISK USED  *        33.64 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    6-    SPACE SYMMETRY=1    SPIN SYMMETRY: Doublet 
 CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-09 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                 -0.30 (CLOSED) -0.00 (OPEN) 



 Orbital guess generated from atomic densities. Full valence occupancy:    6   2   2   0

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00       -92.10487020    100.983097    0.00000    0.00000   -1.31845    0
    2      0.000D+00      0.369D-01       -92.11684016    100.676144    0.00000    0.00000   -0.26193    1
    3      0.421D-01      0.282D-01       -92.13578272    101.341404    0.00000    0.00000   -0.92784    2
    4      0.170D-01      0.761D-02       -92.13850262    101.327624    0.00000    0.00000   -0.92216    3
    5      0.904D-02      0.427D-02       -92.13997013    101.317605    0.00000    0.00000   -0.91851    4
    6      0.827D-02      0.207D-02       -92.14036865    101.289288    0.00000    0.00000   -0.90004    5
    7      0.692D-02      0.391D-03       -92.14037578    101.294827    0.00000    0.00000   -0.90417    6
    8      0.102D-02      0.154D-03       -92.14037728    101.291621    0.00000    0.00000   -0.89991    7
    9      0.618D-03      0.617D-04       -92.14037805    101.292619    0.00000    0.00000   -0.90132    8
   10      0.227D-03      0.929D-05       -92.14037807    101.292373    0.00000    0.00000   -0.90106    9
   11      0.460D-04      0.179D-05       -92.14037807    101.292410    0.00000    0.00000   -0.90109    7
   12      0.264D-05      0.389D-06       -92.14037807    101.292416    0.00000    0.00000   -0.90110    6
   13      0.127D-05      0.737D-07       -92.14037807    101.292417    0.00000    0.00000   -0.90110    6
   14      0.151D-06      0.167D-07       -92.14037807    101.292417    0.00000    0.00000   -0.90110    0

 Final alpha occupancy:   5   1   1
 Final beta  occupancy:   4   1   1

 !RHF STATE 1.1 Energy                -92.140378066597
 Nuclear energy                        19.09090909
 One-electron energy                 -161.87749555
 Two-electron energy                   50.64620839
 Virial quotient                       -1.00185752
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000    -0.90109756
 Dipole moment /Debye                   0.00000000     0.00000000    -2.29021154

 Orbital energies:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1
    -15.652776   -11.370555    -1.285366    -0.619707    -0.661326     0.416174     0.700355

         1.2          2.2          3.2
     -0.516736     0.152809     0.713964

         1.3          2.3          3.3
     -0.516736     0.152809     0.713964


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        2.55       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

              2       3        0.26       700     1000     2100   
                                         GEOM     BASIS     RHF  

 PROGRAMS   *        TOTAL       RHF       INT
 CPU TIMES  *         1.07      0.03      0.08
 REAL TIME  *         1.10 SEC
 DISK USED  *        58.07 MB      
 SF USED    *         0.00 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0  0  0 )
 Number of active  orbitals:       8 (  4  2  2  0 )
 Number of external orbitals:      8 (  4  2  2  0 )

 State symmetry 1

 Number of electrons:     9    Spin symmetry=Doublet   Space symmetry=1
 Number of states:        2
 Number of CSFs:        616   (1000 determinants, 3920 intermediate states)

 State symmetry 2

 Number of electrons:     9    Spin symmetry=Doublet   Space symmetry=2
 Number of states:        1
 Number of CSFs:        588   (980 determinants, 3920 intermediate states)

 State symmetry 3

 Number of electrons:     9    Spin symmetry=Doublet   Space symmetry=3
 Number of states:        1
 Number of CSFs:        588   (980 determinants, 3920 intermediate states)

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

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-05 (gradient)  0.10E-07 (energy)  0.10E-02 (step length)

 Weight factors for state symmetry  1:    0.43478   0.13043
 Weight factors for state symmetry  2:    0.21739
 Weight factors for state symmetry  3:    0.21739

 Number of orbital rotations:      40     (   8 Core/Active    8 Core/Virtual   0 Active/Active   24 Active/Virtual)
 Total number of variables:      4000


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1  100  102    0     -92.18842346     -92.25445337   -0.06602991    0.15151482 0.00004898 0.00137159  0.10D+01      0.27
   2   21  128    0     -92.25167233     -92.25215359   -0.00048127    0.03654555 0.00000000 0.00000194  0.40D-01      0.68
   3   41   75    0     -92.25215485     -92.25215486   -0.00000001    0.00014888 0.00000000 0.00000015  0.84D-04      1.04

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.29D-08

 Solving MCSCF z-vector equations for state  1.1, requested accuracy=      0.10D-06
 Convergence reached in  23 iterations ( 23 expansion vectors), accuracy=  0.90D-07

 SA-Gradient information saved on record      5001.2

 Solving MCSCF z-vector equations for state  2.1, requested accuracy=      0.10D-06
 Convergence reached in  23 iterations ( 23 expansion vectors), accuracy=  0.81D-07

 SA-Gradient information saved on record      5002.2

 Solving MCSCF z-vector equations for state  1.2, requested accuracy=      0.10D-06
 Convergence reached in  24 iterations ( 24 expansion vectors), accuracy=  0.56D-07

 SA-Gradient information saved on record      5003.2

 Solving MCSCF z-vector equations for state  1.3, requested accuracy=      0.10D-06
 Convergence reached in  24 iterations ( 24 expansion vectors), accuracy=  0.56D-07

 SA-Gradient information saved on record      5004.2



 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy              -92.300739450746
 Nuclear energy                        19.09090909
 Kinetic energy                        92.36049618
 One electron energy                 -162.01872032
 Two electron energy                   50.62707178
 Virial ratio                           1.99935301

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000    -0.59634952
 Dipole moment /Debye                   0.00000000     0.00000000    -1.51567002

 Results for state 2.1
 =====================

 !MCSCF STATE 2.1 Energy              -92.176621481068
 Nuclear energy                        19.09090909
 Kinetic energy                        92.35338586
 One electron energy                 -161.91221868
 Two electron energy                   50.64468811
 Virial ratio                           1.99808600

 !MCSCF STATE 2.1 Dipole moment         0.00000000     0.00000000     0.54892952
 Dipole moment /Debye                   0.00000000     0.00000000     1.39514829



 Results for state 1.2
 =====================

 !MCSCF STATE 1.2 Energy              -92.226230279327
 Nuclear energy                        19.09090909
 Kinetic energy                        92.67643648
 One electron energy                 -161.73751973
 Two electron energy                   50.42038036
 Virial ratio                           1.99514217

 !MCSCF STATE 1.2 Dipole moment         0.00000000     0.00000000     0.08513709
 Dipole moment /Debye                   0.00000000     0.00000000     0.21638272



 Results for state 1.3
 =====================

 !MCSCF STATE 1.3 Energy              -92.226230279327
 Nuclear energy                        19.09090909
 Kinetic energy                        92.67643648
 One electron energy                 -161.73751973
 Two electron energy                   50.42038036
 Virial ratio                           1.99514217

 !MCSCF STATE 1.3 Dipole moment         0.00000000     0.00000000     0.08513709
 Dipole moment /Debye                   0.00000000     0.00000000     0.21638272

 State-averaged charge density matrix saved on record  2140.2 (density set 1)

 !MCSCF trans         <1.2|DMX|1.1>    -0.343812779930 au =    -0.873827685214 Debye
 !MCSCF trans         <1.2|DMX|2.1>     0.123786473974 au =     0.314613226524 Debye

 !MCSCF trans         <1.3|DMY|1.1>    -0.343812779930 au =    -0.873827685214 Debye
 !MCSCF trans         <1.3|DMY|2.1>     0.123786473974 au =     0.314613226524 Debye

 !MCSCF expec         <1.1|DMZ|1.1>    -0.596349523617 au =    -1.515670022236 Debye
 !MCSCF trans         <2.1|DMZ|1.1>    -0.686396892938 au =    -1.744532615153 Debye
 !MCSCF expec         <2.1|DMZ|2.1>     0.548929521177 au =     1.395148292433 Debye
 !MCSCF expec         <1.2|DMZ|1.2>     0.085137088837 au =     0.216382722247 Debye
 !MCSCF expec         <1.3|DMZ|1.3>     0.085137088837 au =     0.216382722247 Debye


 Natural orbital dump (state averaged) at molpro section   2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.62       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER     JKOP   

              2       8        0.35       700     1000     2100     2140     5001     5002     5003     5004   
                                         GEOM     BASIS     RHF     MCSCF   CPSAMC   CPSAMC   CPSAMC   CPSAMC    

 PROGRAMS   *        TOTAL     MULTI       RHF       INT
 CPU TIMES  *         3.20      2.11      0.03      0.08
 REAL TIME  *         3.62 SEC
 DISK USED  *        58.07 MB      
 SF USED    *         9.97 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

1PROGRAM * FORCE (Gradient of the energy)

 SA-MCSCF information from    5001.2
 Orbitals from record         2140.2

 Number of closed-shell orbitals:  2 (  2  0  0 )
 Number of active orbitals:        8 (  4  2  2 )
 Number of occupied orbitals:     10 (  6  2  2 )

 Number of electrons= 13     Doublet     Space symmetry=1      Wavefunction type: SA-MCSCF


 End of calculation of the energy gradient  ,IREST=   0


 SA-MC GRADIENT FOR STATE 1.1

 Atom          dE/dx               dE/dy               dE/dz

   1         0.000000000         0.000000000         0.093817174
   2         0.000000000         0.000000000        -0.093817174

 Nuclear force contribution to virial =        -0.206397782


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.62       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER     JKOP   

              2       8        0.35       700     1000     2100     2140     5001     5002     5003     5004   
                                         GEOM     BASIS     RHF     MCSCF   CPSAMC   CPSAMC   CPSAMC   CPSAMC    

 PROGRAMS   *        TOTAL    FORCES     MULTI       RHF       INT
 CPU TIMES  *         3.23      0.01      2.11      0.03      0.08
 REAL TIME  *         3.67 SEC
 DISK USED  *        58.07 MB      
 SF USED    *         9.97 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING METHOD(1)      =    MCSCF/ANALYTICAL
 SETTING STATES(1)      =         1.10000000                                  
 SETTING E(1)           =       -92.30073945  HARTREE                         
 SETTING DIP(1)         =        -0.59634952  AU                              
 SETTING GRAD(1)        =        -0.09381717  AU                              

1PROGRAM * FORCE (Gradient of the energy)

 SA-MCSCF information from    5002.2
 Orbitals from record         2140.2

 Number of closed-shell orbitals:  2 (  2  0  0 )
 Number of active orbitals:        8 (  4  2  2 )
 Number of occupied orbitals:     10 (  6  2  2 )

 Number of electrons= 13     Doublet     Space symmetry=1      Wavefunction type: SA-MCSCF


 End of calculation of the energy gradient  ,IREST=   0


 SA-MC GRADIENT FOR STATE 2.1

 Atom          dE/dx               dE/dy               dE/dz

   1         0.000000000         0.000000000         0.050366922
   2         0.000000000         0.000000000        -0.050366922

 Nuclear force contribution to virial =        -0.110807228


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.62       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER     JKOP   

              2       8        0.35       700     1000     2100     2140     5001     5002     5003     5004   
                                         GEOM     BASIS     RHF     MCSCF   CPSAMC   CPSAMC   CPSAMC   CPSAMC    

 PROGRAMS   *        TOTAL    FORCES    FORCES     MULTI       RHF       INT
 CPU TIMES  *         3.29      0.02      0.01      2.11      0.03      0.08
 REAL TIME  *         3.72 SEC
 DISK USED  *        58.07 MB      
 SF USED    *         9.97 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING METHOD(2)      =    MCSCF/ANALYTICAL
 SETTING STATES(2)      =         2.10000000                                  
 SETTING E(2)           =       -92.17662148  HARTREE                         
 SETTING DIP(2)         =         0.54892952  AU                              
 SETTING GRAD(2)        =        -0.05036692  AU                              

1PROGRAM * FORCE (Gradient of the energy)

 SA-MCSCF information from    5003.2
 Orbitals from record         2140.2

 Number of closed-shell orbitals:  2 (  2  0  0 )
 Number of active orbitals:        8 (  4  2  2 )
 Number of occupied orbitals:     10 (  6  2  2 )

 Number of electrons= 13     Doublet     Space symmetry=2      Wavefunction type: SA-MCSCF


 End of calculation of the energy gradient  ,IREST=   0


 SA-MC GRADIENT FOR STATE 1.2

 Atom          dE/dx               dE/dy               dE/dz

   1         0.000000000         0.000000000         0.215387182
   2         0.000000000         0.000000000        -0.215387182

 Nuclear force contribution to virial =        -0.473851801


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.62       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER     JKOP   

              2       8        0.35       700     1000     2100     2140     5001     5002     5003     5004   
                                         GEOM     BASIS     RHF     MCSCF   CPSAMC   CPSAMC   CPSAMC   CPSAMC    

 PROGRAMS   *        TOTAL    FORCES    FORCES    FORCES     MULTI       RHF       INT
 CPU TIMES  *         3.34      0.02      0.02      0.01      2.11      0.03      0.08
 REAL TIME  *         3.77 SEC
 DISK USED  *        58.07 MB      
 SF USED    *         9.97 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING METHOD(3)      =    MCSCF/ANALYTICAL
 SETTING STATES(3)      =         1.20000000                                  
 SETTING E(3)           =       -92.22623028  HARTREE                         
 SETTING DIP(3)         =         0.08513709  AU                              
 SETTING GRAD(3)        =        -0.21538718  AU                              

1PROGRAM * FORCE (Gradient of the energy)

 SA-MCSCF information from    5004.2
 Orbitals from record         2140.2

 Number of closed-shell orbitals:  2 (  2  0  0 )
 Number of active orbitals:        8 (  4  2  2 )
 Number of occupied orbitals:     10 (  6  2  2 )

 Number of electrons= 13     Doublet     Space symmetry=3      Wavefunction type: SA-MCSCF


 End of calculation of the energy gradient  ,IREST=   0


 SA-MC GRADIENT FOR STATE 1.3

 Atom          dE/dx               dE/dy               dE/dz

   1         0.000000000         0.000000000         0.215387182
   2         0.000000000         0.000000000        -0.215387182

 Nuclear force contribution to virial =        -0.473851801


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.62       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER     JKOP   

              2       8        0.35       700     1000     2100     2140     5001     5002     5003     5004   
                                         GEOM     BASIS     RHF     MCSCF   CPSAMC   CPSAMC   CPSAMC   CPSAMC    

 PROGRAMS   *        TOTAL    FORCES    FORCES    FORCES    FORCES     MULTI       RHF       INT
 CPU TIMES  *         3.38      0.01      0.02      0.02      0.01      2.11      0.03      0.08
 REAL TIME  *         3.83 SEC
 DISK USED  *        58.07 MB      
 SF USED    *         9.97 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING METHOD(4)      =    MCSCF/ANALYTICAL
 SETTING STATES(4)      =         1.30000000                                  
 SETTING E(4)           =       -92.22623028  HARTREE                         
 SETTING DIP(4)         =         0.08513709  AU                              
 SETTING GRAD(4)        =        -0.21538718  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0  0  0 )
 Number of active  orbitals:       8 (  4  2  2  0 )
 Number of external orbitals:      8 (  4  2  2  0 )

 State symmetry 1

 Number of electrons:     9    Spin symmetry=Doublet   Space symmetry=1
 Number of states:        2
 Number of CSFs:        616   (1000 determinants, 3920 intermediate states)

 State symmetry 2

 Number of electrons:     9    Spin symmetry=Doublet   Space symmetry=2
 Number of states:        1
 Number of CSFs:        588   (980 determinants, 3920 intermediate states)

 State symmetry 3

 Number of electrons:     9    Spin symmetry=Doublet   Space symmetry=3
 Number of states:        1
 Number of CSFs:        588   (980 determinants, 3920 intermediate states)

 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state averaged)

 Wavefunction dump at record             2141.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-07 (energy)  0.10E-02 (step length)

 Weight factors for state symmetry  1:    0.43478   0.13043
 Weight factors for state symmetry  2:    0.21739
 Weight factors for state symmetry  3:    0.21739

 Number of orbital rotations:      40     (   8 Core/Active    8 Core/Virtual   0 Active/Active   24 Active/Virtual)
 Total number of variables:      4000


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   24   55    0     -92.25215486     -92.25215486   -0.00000000    0.00000004 0.00000000 0.00000037  0.11D-07      0.13

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.34D-08



 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy              -92.300739450658
 Nuclear energy                        19.09090909
 Kinetic energy                        92.36049618
 One electron energy                 -162.01872031
 Two electron energy                   50.62707177
 Virial ratio                           1.99935301

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000    -0.59634952
 Dipole moment /Debye                   0.00000000     0.00000000    -1.51567001

 Results for state 2.1
 =====================

 !MCSCF STATE 2.1 Energy              -92.176621480970
 Nuclear energy                        19.09090909
 Kinetic energy                        92.35338586
 One electron energy                 -161.91221866
 Two electron energy                   50.64468809
 Virial ratio                           1.99808600

 !MCSCF STATE 2.1 Dipole moment         0.00000000     0.00000000     0.54892955
 Dipole moment /Debye                   0.00000000     0.00000000     1.39514837



 Results for state 1.2
 =====================

 !MCSCF STATE 1.2 Energy              -92.226230279444
 Nuclear energy                        19.09090909
 Kinetic energy                        92.67643648
 One electron energy                 -161.73751973
 Two electron energy                   50.42038036
 Virial ratio                           1.99514217

 !MCSCF STATE 1.2 Dipole moment         0.00000000     0.00000000     0.08513709
 Dipole moment /Debye                   0.00000000     0.00000000     0.21638272



 Results for state 1.3
 =====================

 !MCSCF STATE 1.3 Energy              -92.226230279444
 Nuclear energy                        19.09090909
 Kinetic energy                        92.67643648
 One electron energy                 -161.73751973
 Two electron energy                   50.42038036
 Virial ratio                           1.99514217

 !MCSCF STATE 1.3 Dipole moment         0.00000000     0.00000000     0.08513709
 Dipole moment /Debye                   0.00000000     0.00000000     0.21638272

 State-averaged charge density matrix saved on record  2141.2 (density set 1)

 !MCSCF trans         <1.2|DMX|1.1>    -0.343812773257 au =    -0.873827668253 Debye
 !MCSCF trans         <1.2|DMX|2.1>     0.123786461193 au =     0.314613194039 Debye

 !MCSCF trans         <1.3|DMY|1.1>    -0.343812773257 au =    -0.873827668253 Debye
 !MCSCF trans         <1.3|DMY|2.1>     0.123786461193 au =     0.314613194039 Debye

 !MCSCF expec         <1.1|DMZ|1.1>    -0.596349520404 au =    -1.515670014070 Debye
 !MCSCF trans         <2.1|DMZ|1.1>    -0.686396899797 au =    -1.744532632587 Debye
 !MCSCF expec         <2.1|DMZ|2.1>     0.548929550749 au =     1.395148367592 Debye
 !MCSCF expec         <1.2|DMZ|1.2>     0.085137087991 au =     0.216382720095 Debye
 !MCSCF expec         <1.3|DMZ|1.3>     0.085137087991 au =     0.216382720095 Debye


 Natural orbital dump (state averaged) at molpro section   2141.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.62       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER     JKOP   

              2       9        0.38       700     1000     2100     2140     5001     5002     5003     5004     2141   
                                         GEOM     BASIS     RHF     MCSCF   CPSAMC   CPSAMC   CPSAMC   CPSAMC    MCSCF   

 PROGRAMS   *        TOTAL     MULTI    FORCES    FORCES    FORCES    FORCES     MULTI       RHF       INT
 CPU TIMES  *         3.58      0.16      0.01      0.02      0.02      0.01      2.11      0.03      0.08
 REAL TIME  *         4.07 SEC
 DISK USED  *        58.07 MB      
 SF USED    *         9.97 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************


 Computing numerical gradient using default procedure for command MULTI

 *** Long output written to logfile /home/user/Molpro/testjobs/cn_samc_forces.log ***


 Running default procedure: MULTI001

 Numerical gradient for variable ENERGY(1); current value:  -92.30073945 HARTREE 

 Z-dipole moments from variable DMZ(1)

 Using 4-point formular for numerical gradient

 Number of displacements for numerical gradient:      4

 Starting numerical gradient for ENERGY(1)
 Numerical gradient completed. CPU-time:     2.80 sec, Elapsed:     2.83 sec

 Numerical gradient for ENERGY(1)

 Total Energy           -92.30073945  Dipole moments:    0.000000    0.000000   -0.596350

 Variable       Value            Gradient       Hessian                Dipole gradient
 R              2.200 BOHR    -0.09381717     1.25840505      0.000000    0.000000    0.344627

 Recomputing wavefunction at initial geometry


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.62       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER     JKOP   

              2      10        0.39       700     1000     2100     2140     5001     5002     5003     5004     2141     5600   
                                         GEOM     BASIS     RHF     MCSCF   CPSAMC   CPSAMC   CPSAMC   CPSAMC    MCSCF    GINFO   

 PROGRAMS   *        TOTAL    FORCES       INT     MULTI    FORCES    FORCES    FORCES    FORCES     MULTI       RHF       INT
 CPU TIMES  *         6.15      0.16      2.38      0.16      0.01      0.02      0.02      0.01      2.11      0.03      0.08
 REAL TIME  *         7.23 SEC
 DISK USED  *        59.93 MB      
 SF USED    *         9.97 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING METHOD(5)      =    MCSCF/NUMERICAL
 SETTING STATES(5)      =         1.10000000                                  
 SETTING E(5)           =       -92.30073945  HARTREE                         
 SETTING DIP(5)         =        -0.59634952  AU                              
 SETTING GRAD(5)        =        -0.09381717  1/BOHR                          


 Computing numerical gradient using default procedure for command MULTI

 Running default procedure: MULTI001

 Numerical gradient for variable ENERGY(2); current value:  -92.17662148 HARTREE 

 Z-dipole moments from variable DMZ(2)

 Using 4-point formular for numerical gradient

 Number of displacements for numerical gradient:      4

 Starting numerical gradient for ENERGY(2)
 Numerical gradient completed. CPU-time:     2.18 sec, Elapsed:     2.21 sec

 Numerical gradient for ENERGY(2)

 Total Energy           -92.17662148  Dipole moments:    0.000000    0.000000    0.548930

 Variable       Value            Gradient       Hessian                Dipole gradient
 R              2.200 BOHR    -0.05036692     1.19209357      0.000000    0.000000   -0.966112

 Recomputing wavefunction at initial geometry


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.62       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER     JKOP   

              2      10        0.39       700     1000     2100     2140     5001     5002     5003     5004     2141     5600   
                                         GEOM     BASIS     RHF     MCSCF   CPSAMC   CPSAMC   CPSAMC   CPSAMC    MCSCF    GINFO   

 PROGRAMS   *        TOTAL    FORCES       INT     MULTI       INT     MULTI    FORCES    FORCES    FORCES    FORCES     MULTI
 CPU TIMES  *         8.16      0.13      1.87      0.15      2.38      0.16      0.01      0.02      0.02      0.01      2.11
 REAL TIME  *         9.72 SEC
 DISK USED  *        59.93 MB      
 SF USED    *         9.97 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING METHOD(6)      =    MCSCF/NUMERICAL
 SETTING STATES(6)      =         2.10000000                                  
 SETTING E(6)           =       -92.17662148  HARTREE                         
 SETTING DIP(6)         =         0.54892955  AU                              
 SETTING GRAD(6)        =        -0.05036692  1/BOHR                          


 Computing numerical gradient using default procedure for command MULTI

 Running default procedure: MULTI001

 Numerical gradient for variable ENERGY(3); current value:  -92.22623028 HARTREE 

 Z-dipole moments from variable DMZ(3)

 Using 4-point formular for numerical gradient

 Number of displacements for numerical gradient:      4

 Starting numerical gradient for ENERGY(3)
 Numerical gradient completed. CPU-time:     2.40 sec, Elapsed:     2.42 sec

 Numerical gradient for ENERGY(3)

 Total Energy           -92.22623028  Dipole moments:    0.000000    0.000000    0.085137

 Variable       Value            Gradient       Hessian                Dipole gradient
 R              2.200 BOHR    -0.21538717     1.41778393      0.000000    0.000000   -0.340943

 Recomputing wavefunction at initial geometry


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.62       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER     JKOP   

              2      10        0.39       700     1000     2100     2140     5001     5002     5003     5004     2141     5600   
                                         GEOM     BASIS     RHF     MCSCF   CPSAMC   CPSAMC   CPSAMC   CPSAMC    MCSCF    GINFO   

 PROGRAMS   *        TOTAL    FORCES       INT     MULTI       INT     MULTI       INT     MULTI    FORCES    FORCES    FORCES
 CPU TIMES  *        10.40      0.16      2.05      0.12      1.87      0.15      2.38      0.16      0.01      0.02      0.02
 REAL TIME  *        12.46 SEC
 DISK USED  *        59.93 MB      
 SF USED    *         9.97 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING METHOD(7)      =    MCSCF/NUMERICAL
 SETTING STATES(7)      =         1.20000000                                  
 SETTING E(7)           =       -92.22623028  HARTREE                         
 SETTING DIP(7)         =         0.08513709  AU                              
 SETTING GRAD(7)        =        -0.21538717  1/BOHR                          


 Computing numerical gradient using default procedure for command MULTI

 Running default procedure: MULTI001

 Numerical gradient for variable ENERGY(4); current value:  -92.22623028 HARTREE 

 Z-dipole moments from variable DMZ(4)

 Using 4-point formular for numerical gradient

 Number of displacements for numerical gradient:      4

 Starting numerical gradient for ENERGY(4)


*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#

                                                  ERROR DETECTED
                                                  **************

     EXCESSIVE GRADIENT IN CI

*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#



 GLOBAL ERROR fehler on processor   0                                         


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