
 Primary working directories    : /scratch/abdullah
 Secondary working directories  : /scratch/abdullah
 Wavefunction directory         : /home/abdullah/wfu/
 Main file repository           : /scratch/abdullah/

 ARCHNAME  : Linux/x86_64
 FC        : /opt/pgi/linux86-64/10.1/bin/pgf90
 FCVERSION : 10.1
 BLASLIB   : -L/opt/pgi/linux86-64/10.1/lib -lacml
 id        : kirk

 Nodes     nprocs
 c0-9         4
 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  

 ***,Mg2
  
 memory, 500, M
  
 basis=avtz
 geomtyp=xyz
 geometry={
 4
 title
 Mg,     0.19567666,    -2.12674613,     0.00000000
 Fe,     0.51918621,     0.56557946,     0.00000000
 H,     -1.41104132,     1.07185424,     0.00000000
 H,     -1.07846644,     1.76768755,     0.00000000
 }
 set, spin=2
 {hf, maxit=100;
 wf, 40, 1, 2;
 occ, 17, 4;
 closed, 15, 4;}
  
 {uhf, maxit=100;
 wf, 40, 1, 2;
 occ, 17, 4;
 closed, 15, 4;}
 ump2, maxit=500
 optg                                                                            !do geometry optimization

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

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

 diagnostic completed successfully

 Variables initialized (632), CPU time= 0.01 sec
 Commands  initialized (426), CPU time= 0.03 sec, 469 directives.
 Default parameters read. Elapsed time= 0.10 sec
 Checking input...
 Passed
1


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

                                    Version 2009.1 linked 11 Sep 2010 11:49:12


 **********************************************************************************************************************************
 LABEL *   Mg2                                                                           
 Linux-2.6.25.20/c0-9(x86_64) 64 bit mpp version                                         DATE:  25-Feb-11         TIME: 21:56:31  
 **********************************************************************************************************************************

 Patch level:      37
 **********************************************************************************************************************************

 Variable memory set to  500000000 words,  buffer space   230000 words

 SETTING BASIS          =    AVTZ
 SETTING GEOMTYP        =    XYZ
 SETTING SPIN           =         2.00000000                                  


 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry MG     S cc-pVTZ              selected for orbital group  1
 Library entry MG     P cc-pVTZ              selected for orbital group  1
 Library entry MG     D cc-pVTZ              selected for orbital group  1
 Library entry MG     F cc-pVTZ              selected for orbital group  1
 Library entry FE     S aug-cc-pVTZ          selected for orbital group  2
 Library entry FE     P aug-cc-pVTZ          selected for orbital group  2
 Library entry FE     D aug-cc-pVTZ          selected for orbital group  2
 Library entry FE     F aug-cc-pVTZ          selected for orbital group  2
 Library entry FE     G aug-cc-pVTZ          selected for orbital group  2
 Library entry H      S aug-cc-pVTZ          selected for orbital group  3
 Library entry H      P aug-cc-pVTZ          selected for orbital group  3
 Library entry H      D aug-cc-pVTZ          selected for orbital group  3

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

 Geometry written to block  1 of record 700


 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  MG     12.00    0.369775298   -4.018967737    0.000000000
   2  FE     26.00    0.981119748    1.068790285    0.000000000
   3  H       1.00   -2.666481655    2.025510966    0.000000000
   4  H       1.00   -2.038006214    3.340445355    0.000000000

 Bond lengths in Bohr (Angstrom)

 1-2  5.124355933  2-3  3.770982691  2-4  3.778298338  3-4  1.457406542
     (2.711692370)     (1.995518096)     (1.999389369)     (0.771226326)

 Bond angles

  1-2-3   97.84511484   1-2-4  120.10678231   2-3-4   79.15136108   2-4-3   78.58697144

  3-2-4   22.26166747

 NUCLEAR CHARGE:                   40
 NUMBER OF PRIMITIVE AOS:         307
 NUMBER OF SYMMETRY AOS:          268
 NUMBER OF CONTRACTIONS:          173   ( 114A'  +  59A"  )
 NUMBER OF CORE ORBITALS:          14   (  11A'  +   3A"  )
 NUMBER OF VALENCE ORBITALS:       12   (   9A'  +   3A"  )


 NUCLEAR REPULSION ENERGY   78.67178327


 Eigenvalues of metric

         1 0.326E-04 0.614E-04 0.843E-04 0.223E-03 0.355E-03 0.820E-03 0.917E-03 0.154E-02
         2 0.186E-03 0.408E-02 0.101E-01 0.295E-01 0.354E-01 0.402E-01 0.624E-01 0.781E-01


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

     301.990 MB (compressed) written to integral file ( 54.6%)

     Node minimum: 60.031 MB, node maximum: 89.391 MB


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   14452906.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:   14452906      RECORD LENGTH: 524288

 Memory used in sort:      15.01 MW

 SORT1 READ    69085895. AND WROTE    13431490. INTEGRALS IN     39 RECORDS. CPU TIME:     4.25 SEC, REAL TIME:     5.28 SEC
 SORT2 READ    53752384. AND WROTE    57861675. INTEGRALS IN   1364 RECORDS. CPU TIME:     1.29 SEC, REAL TIME:     4.49 SEC

 Node minimum:    14452906.  Node maximum:    14476735. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        2.93       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  *        19.64     19.33
 REAL TIME  *        24.41 SEC
 DISK USED  *       947.60 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:      21+   19-    SPACE SYMMETRY=1    SPIN SYMMETRY=Triplet 
 CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:      100
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                 -0.30 (CLOSED)  0.00 (OPEN) 

 Number of closed-shell orbitals:   19 (  15   4 )
 Number of open-shell orbitals:      2 (   2   0 )


 Orbital guess generated from atomic densities. Full valence occupancy:   18   5

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00     -1462.41302555   1330.708540  -1.523133  -3.485510   0.000000    0
    2      0.000D+00      0.178D-01     -1460.23442523   1179.053549   1.039789  11.488328   0.000000    1
    3      0.508D-01      0.442D-01     -1462.88728219   1296.650993  -0.837242  -1.099024   0.000000    2
    4      0.452D-01      0.295D-02     -1462.96181128   1285.555491  -0.659645   0.586165   0.000000    3
    5      0.619D-02      0.188D-02     -1462.97423678   1288.035012  -0.568087   0.822245   0.000000    4
    6      0.242D-02      0.660D-03     -1462.97593893   1289.556978  -0.493811   0.794786   0.000000    5
    7      0.178D-02      0.464D-03     -1462.97479872   1289.360898  -0.507293   0.932363   0.000000    6
    8      0.211D-02      0.636D-03     -1462.97950532   1288.927453  -0.460037   0.950602   0.000000    7
    9      0.117D-02      0.178D-03     -1462.98014212   1288.879149  -0.429441   0.995287   0.000000    8
   10      0.829D-03      0.150D-03     -1462.98039523   1289.000063  -0.426335   0.942349   0.000000    9
   11      0.667D-03      0.152D-03     -1462.98083132   1288.915925  -0.433034   0.927043   0.000000    9
   12      0.370D-03      0.106D-03     -1462.98095343   1288.954095  -0.437427   0.903456   0.000000    9
   13      0.184D-03      0.104D-03     -1462.98056939   1288.901074  -0.420886   0.977178   0.000000    9
   14      0.587D-03      0.973D-04     -1462.97989957   1288.994971  -0.385514   1.086581   0.000000    9
   15      0.115D-02      0.709D-04     -1462.97984258   1289.038031  -0.382487   1.088355   0.000000    9
   16      0.180D-03      0.659D-04     -1462.97983201   1289.036327  -0.382377   1.081730   0.000000    9
   17      0.229D-03      0.624D-04     -1462.98000206   1289.033432  -0.396074   1.033618   0.000000    9
   18      0.336D-03      0.608D-04     -1462.98007795   1289.026767  -0.402139   1.014422   0.000000    9
   19      0.141D-03      0.608D-04     -1462.97956661   1289.065920  -0.359250   1.144019   0.000000    9
   20      0.988D-03      0.617D-04     -1462.97995949   1289.042127  -0.390031   1.042457   0.000000    9
   21      0.772D-03      0.627D-04     -1462.97973032   1289.068827  -0.372455   1.098920   0.000000    9
   22      0.459D-03      0.593D-04     -1462.97933679   1289.089570  -0.343831   1.197977   0.000000    9
   23      0.797D-03      0.617D-04     -1462.97944790   1289.078137  -0.352003   1.170375   0.000000    9
   24      0.241D-03      0.631D-04     -1462.97947900   1289.069773  -0.354748   1.159904   0.000000    9
   25      0.892D-04      0.632D-04     -1462.97946529   1289.071270  -0.352710   1.166239   0.000000    9
   26      0.796D-04      0.626D-04     -1462.97934540   1289.098502  -0.339981   1.201916   0.000000    9
   27      0.333D-03      0.609D-04     -1462.97956506   1289.081484  -0.360489   1.141676   0.000000    9
   28      0.488D-03      0.601D-04     -1462.97984542   1289.045873  -0.389170   1.060424   0.000000    9
   29      0.614D-03      0.642D-04     -1462.97841121   1289.177540  -0.267482   1.414896   0.000000    9
   30      0.315D-02      0.827D-04     -1462.98027354   1289.012818  -0.437073   0.913301   0.000000    9
   31      0.406D-02      0.777D-04     -1462.98132033   1288.837722  -0.568529   0.510642   0.000000    9
   32      0.243D-02      0.122D-03     -1462.98152717   1288.839575  -0.592196   0.439999   0.000000    9
   33      0.401D-03      0.113D-03     -1462.98167596   1288.865681  -0.602694   0.414502   0.000000    9
   34      0.499D-03      0.798D-04     -1462.98109636   1288.936266  -0.538782   0.611529   0.000000    9
   35      0.114D-02      0.814D-04     -1462.97976851   1288.228512  -0.819178  -0.309002   0.000000    9
   36      0.693D-02      0.235D-03     -1462.98238804   1288.634381  -0.736589  -0.004154   0.000000    9
   37      0.307D-02      0.802D-04     -1462.98231039   1288.582155  -0.763833  -0.091759   0.000000    9
   38      0.879D-03      0.728D-04     -1462.98183486   1288.488082  -0.790828  -0.191884   0.000000    9
   39      0.984D-03      0.114D-03     -1462.98228056   1288.591412  -0.772105  -0.133852   0.000000    9
   40      0.639D-03      0.725D-04     -1462.98177622   1288.498119  -0.790276  -0.204824   0.000000    9
   41      0.697D-03      0.116D-03     -1462.98181827   1288.502006  -0.788892  -0.200363   0.000000    9
   42      0.520D-04      0.113D-03     -1462.98180958   1288.501729  -0.788812  -0.201207   0.000000    9
   43      0.176D-04      0.114D-03     -1462.98225269   1288.586488  -0.773422  -0.139561   0.000000    9
   44      0.647D-03      0.755D-04     -1462.98260642   1288.733844  -0.729207   0.004935   0.000000    9
   45      0.119D-02      0.211D-04     -1462.98267095   1288.724923  -0.728683   0.019942   0.000000    9
   46      0.555D-03      0.188D-04     -1462.98269877   1288.751878  -0.715962   0.059702   0.000000    9
   47      0.405D-03      0.143D-04     -1462.98272424   1288.736482  -0.718302   0.049235   0.000000    9
   48      0.316D-03      0.109D-04     -1462.98274636   1288.729887  -0.718590   0.047442   0.000000    9
   49      0.467D-03      0.831D-05     -1462.98275384   1288.729321  -0.716950   0.054185   0.000000    9
   50      0.229D-03      0.739D-05     -1462.98275758   1288.736987  -0.713823   0.062985   0.000000    9
   51      0.182D-03      0.554D-05     -1462.98275879   1288.736036  -0.713942   0.063613   0.000000    9
   52      0.865D-04      0.550D-05     -1462.98275909   1288.736550  -0.713844   0.064348   0.000000    9
   53      0.942D-05      0.568D-05     -1462.98275868   1288.737015  -0.713686   0.064452   0.000000    9
   54      0.172D-04      0.559D-05     -1462.98275788   1288.736298  -0.713826   0.063350   0.000000    9
   55      0.212D-04      0.501D-05     -1462.98275718   1288.737410  -0.714638   0.062313   0.000000    9
   56      0.958D-04      0.282D-05     -1462.98275707   1288.737009  -0.714718   0.063021   0.000000    9
   57      0.316D-04      0.186D-05     -1462.98275705   1288.736447  -0.714921   0.064249   0.000000    9
   58      0.203D-04      0.933D-06     -1462.98275708   1288.737055  -0.714584   0.065590   0.000000    9
   59      0.286D-04      0.410D-06     -1462.98275708   1288.736863  -0.714512   0.065952   0.000000    9
   60      0.124D-04      0.269D-06     -1462.98275708   1288.736958  -0.714521   0.065957   0.000000    9
   61      0.427D-05      0.222D-06     -1462.98275708   1288.736787  -0.714612   0.065712   0.000000    9
   62      0.276D-05      0.127D-06     -1462.98275709   1288.736728  -0.714678   0.065468   0.000000    9
   63      0.772D-05      0.419D-07     -1462.98275709   1288.736731  -0.714684   0.065458   0.000000    9
   64      0.907D-06      0.394D-07     -1462.98275709   1288.736726  -0.714684   0.065458   0.000000    0

 Final alpha occupancy:  17   4
 Final beta  occupancy:  15   4

 !RHF STATE 1.1 Energy              -1462.982757088204
 Nuclear energy                        78.67178327
 One-electron energy                -2186.02290358
 Two-electron energy                  644.36836322
 Virial quotient                       -0.99998414
 !RHF STATE 1.1 Dipole moment          -0.71468400     0.06545805     0.00000000
 Dipole moment /Debye                  -1.81642656     0.16636687     0.00000000

 Orbital energies:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1          8.1          9.1         10.1
   -261.226428   -49.032071   -31.771525   -27.267955   -27.238172    -4.005119    -3.769357    -2.601346    -2.581772    -2.284440

        11.1         12.1         13.1         14.1         15.1         16.1         17.1         18.1         19.1
     -2.284104    -0.667766    -0.453459    -0.360284    -0.278063    -0.456951    -0.184282     0.012138     0.019829

         1.2          2.2          3.2          4.2          5.2          6.2
    -27.253674    -2.589093    -2.284318    -0.373526     0.012192     0.052143


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        2.94       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        0.81       700     1000     2100   
                                         GEOM     BASIS     RHF  

 PROGRAMS   *        TOTAL        HF       INT
 CPU TIMES  *        42.16     22.52     19.33
 REAL TIME  *        52.02 SEC
 DISK USED  *       970.74 MB      
 SF USED    *         0.07 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:      21+   19-    SPACE SYMMETRY=1    SPIN SYMMETRY=Triplet 
 CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:      100
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.30 (ALPHA)   0.30 (BETA) 

 Number of closed-shell orbitals:   19 (  15   4 )
 Number of open-shell orbitals:      2 (   2   0 )


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

 Molecular orbital dump at record        2200.2

 Initial alpha occupation  17   4
 Initial beta  occupation  15   4

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00     -1462.98275709   1288.736726  -0.714684   0.065458   0.000000    0
    2      0.665D-04      0.113D-02     -1462.98668895   1288.713321  -0.715424   0.065539   0.000000    1
    3      0.161D-03      0.246D-03     -1462.98771686   1288.761769  -0.714370   0.073580   0.000000    2
    4      0.306D-03      0.111D-03     -1462.98858627   1288.711882  -0.707438   0.098926   0.000000    3
    5      0.470D-03      0.905D-04     -1462.98944658   1288.858696  -0.694847   0.145231   0.000000    4
    6      0.621D-03      0.806D-04     -1462.99029310   1288.795117  -0.675703   0.217543   0.000000    5
    7      0.133D-02      0.696D-04     -1462.99149655   1288.903267  -0.649184   0.333290   0.000000    6
    8      0.143D-02      0.505D-04     -1462.99214916   1288.933386  -0.634371   0.430534   0.000000    7
    9      0.450D-03      0.311D-04     -1462.99227093   1288.963744  -0.634744   0.457653   0.000000    8
   10      0.555D-03      0.193D-04     -1462.99236091   1288.993274  -0.632073   0.499277   0.000000    9
   11      0.293D-03      0.129D-04     -1462.99236704   1288.966543  -0.636117   0.493236   0.000000    9
   12      0.232D-03      0.112D-04     -1462.99238933   1288.974077  -0.634634   0.510417   0.000000    9
   13      0.120D-03      0.828D-05     -1462.99239283   1288.972357  -0.636902   0.507130   0.000000    9
   14      0.875D-05      0.860D-05     -1462.99239389   1288.971451  -0.637450   0.508240   0.000000    9
   15      0.524D-04      0.855D-05     -1462.99239693   1288.972917  -0.636649   0.510470   0.000000    9
   16      0.805D-04      0.793D-05     -1462.99240000   1288.975483  -0.636633   0.515048   0.000000    9
   17      0.138D-04      0.734D-05     -1462.99240025   1288.975090  -0.637226   0.514413   0.000000    9
   18      0.560D-04      0.719D-05     -1462.99240248   1288.977954  -0.638049   0.515637   0.000000    9
   19      0.285D-04      0.690D-05     -1462.99240392   1288.975370  -0.638238   0.516802   0.000000    9
   20      0.166D-04      0.715D-05     -1462.99240514   1288.975641  -0.638057   0.517281   0.000000    9
   21      0.404D-04      0.736D-05     -1462.99240214   1288.976424  -0.638787   0.515811   0.000000    9
   22      0.594D-04      0.663D-05     -1462.99239875   1288.974697  -0.640692   0.516772   0.000000    9
   23      0.491D-04      0.604D-05     -1462.99239689   1288.976132  -0.641756   0.518134   0.000000    9
   24      0.459D-04      0.550D-05     -1462.99239590   1288.974826  -0.641918   0.520861   0.000000    9
   25      0.383D-04      0.499D-05     -1462.99239609   1288.977075  -0.641569   0.522073   0.000000    9
   26      0.622D-04      0.461D-05     -1462.99239728   1288.978516  -0.640610   0.523916   0.000000    9
   27      0.939D-04      0.390D-05     -1462.99239886   1288.978808  -0.639483   0.526881   0.000000    9
   28      0.824D-04      0.279D-05     -1462.99240030   1288.976855  -0.638089   0.529071   0.000000    9
   29      0.507D-04      0.183D-05     -1462.99240101   1288.978551  -0.637659   0.528665   0.000000    9
   30      0.184D-04      0.132D-05     -1462.99240123   1288.976569  -0.637573   0.528275   0.000000    9
   31      0.225D-04      0.108D-05     -1462.99240146   1288.977032  -0.637896   0.526905   0.000000    9
   32      0.177D-04      0.812D-06     -1462.99240162   1288.976521  -0.638388   0.525854   0.000000    9
   33      0.244D-05      0.725D-06     -1462.99240163   1288.976353  -0.638487   0.525714   0.000000    9
   34      0.371D-06      0.720D-06     -1462.99240163   1288.976380  -0.638495   0.525746   0.000000    9
   35      0.206D-05      0.723D-06     -1462.99240162   1288.976356  -0.638508   0.525751   0.000000    9
   36      0.143D-05      0.714D-06     -1462.99240162   1288.976425  -0.638512   0.525798   0.000000    9
   37      0.833D-06      0.733D-06     -1462.99240163   1288.976463  -0.638495   0.525805   0.000000    9
   38      0.802D-05      0.756D-06     -1462.99240165   1288.976249  -0.638407   0.525561   0.000000    9
   39      0.576D-05      0.584D-06     -1462.99240168   1288.976175  -0.638245   0.525640   0.000000    9
   40      0.992D-05      0.575D-06     -1462.99240174   1288.976392  -0.638008   0.525922   0.000000    9
   41      0.802D-05      0.534D-06     -1462.99240179   1288.976248  -0.637933   0.526076   0.000000    9
   42      0.116D-04      0.529D-06     -1462.99240185   1288.976507  -0.637924   0.526351   0.000000    9
   43      0.153D-04      0.501D-06     -1462.99240192   1288.976194  -0.637953   0.526637   0.000000    9
   44      0.125D-04      0.482D-06     -1462.99240197   1288.976211  -0.637931   0.527121   0.000000    9
   45      0.104D-04      0.452D-06     -1462.99240200   1288.976184  -0.637829   0.527569   0.000000    9
   46      0.563D-05      0.445D-06     -1462.99240202   1288.976278  -0.637770   0.527701   0.000000    9
   47      0.422D-05      0.466D-06     -1462.99240200   1288.976216  -0.637827   0.527658   0.000000    9
   48      0.124D-05      0.419D-06     -1462.99240200   1288.976149  -0.637808   0.527692   0.000000    9
   49      0.383D-05      0.377D-06     -1462.99240201   1288.976369  -0.637765   0.527741   0.000000    9
   50      0.423D-05      0.326D-06     -1462.99240201   1288.976341  -0.637724   0.527811   0.000000    9
   51      0.315D-05      0.274D-06     -1462.99240201   1288.976517  -0.637723   0.527821   0.000000    9
   52      0.317D-05      0.212D-06     -1462.99240201   1288.976433  -0.637762   0.527848   0.000000    9
   53      0.237D-05      0.157D-06     -1462.99240201   1288.976477  -0.637790   0.527846   0.000000    9
   54      0.140D-05      0.132D-06     -1462.99240201   1288.976384  -0.637809   0.527825   0.000000    9
   55      0.172D-05      0.117D-06     -1462.99240201   1288.976432  -0.637820   0.527789   0.000000    9
   56      0.190D-05      0.972D-07     -1462.99240201   1288.976382  -0.637822   0.527796   0.000000    9
   57      0.297D-05      0.804D-07     -1462.99240201   1288.976392  -0.637815   0.527850   0.000000    9
   58      0.185D-05      0.547D-07     -1462.99240201   1288.976381  -0.637802   0.527896   0.000000    9
   59      0.106D-05      0.433D-07     -1462.99240201   1288.976364  -0.637788   0.527924   0.000000    9
   60      0.106D-05      0.351D-07     -1462.99240201   1288.976397  -0.637771   0.527947   0.000000    9
   61      0.631D-06      0.257D-07     -1462.99240201   1288.976379  -0.637763   0.527961   0.000000    9
   62      0.418D-06      0.214D-07     -1462.99240201   1288.976389  -0.637760   0.527966   0.000000    9
   63      0.708D-07      0.206D-07     -1462.99240201   1288.976391  -0.637759   0.527967   0.000000    9
   64      0.427D-07      0.213D-07     -1462.99240201   1288.976390  -0.637761   0.527966   0.000000    9

 Final alpha occupancy:  17   4
 Final beta  occupancy:  15   4

 !UHF STATE 1.1 Energy              -1462.992402011690
 Nuclear energy                        78.67178327
 One-electron energy                -2186.15238013
 Two-electron energy                  644.48819485
 Virial quotient                       -0.99998595
 !UHF STATE 1.1 Dipole moment          -0.63776071     0.52796567     0.00000000
 Dipole moment /Debye                  -1.62091987     1.34186698     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         10.1
   -261.223460   -49.028636   -31.783825   -27.283939   -27.255326    -4.047142    -3.766464    -2.669058    -2.652220    -2.282496

        11.1         12.1         13.1         14.1         15.1         16.1         17.1         18.1         19.1
     -2.281498    -0.673446    -0.467725    -0.460864    -0.376128    -0.288388    -0.188845     0.016181     0.021022

         1.2          2.2          3.2          4.2          5.2          6.2
    -27.254684    -2.599400    -2.281843    -0.391969     0.014163     0.052795

 Orbital energies for negative spin:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1          8.1          9.1         10.1
   -261.221824   -49.027671   -31.752416   -27.244576   -27.214218    -3.956050    -3.764322    -2.527045    -2.503698    -2.281337

        11.1         12.1         13.1         14.1         15.1         16.1         17.1         18.1         19.1
     -2.279124    -0.664844    -0.431186    -0.332712    -0.273347     0.019078     0.022446     0.028442     0.049646

         1.2          2.2          3.2          4.2          5.2          6.2
    -27.245901    -2.570830    -2.281192    -0.346342     0.018833     0.058209

 EXPECTATION VALUE OF S**2:             2.17292523

 Natural orbitals saved to record    2200.2 (Orbital set 3)

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

 Closed:       14   4
 Active:        4   0


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        2.94       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       4        1.72       700     1000     2100     2200   
                                         GEOM     BASIS     RHF      UHF  

 PROGRAMS   *        TOTAL       UHF        HF       INT
 CPU TIMES  *        66.12     23.93     22.52     19.33
 REAL TIME  *        82.43 SEC
 DISK USED  *         1.07 GB      
 SF USED    *         0.10 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:          14 (  11   3 )
 Number of closed-shell orbitals:   5 (   4   1 )
 Number of active  orbitals:        2 (   2   0 )
 Number of external orbitals:     152 (  97  55 )

 Reading UHF information from record   2200.2

                               TOTAL       A-A         B-B         A-B
 Pair energies:            -0.33988653 -0.06721742 -0.03486780 -0.23780131
 Singles energies:          0.00000000  0.00000000  0.00000000

 Reference energy                   -1462.992402011694
 Correlation energy                    -0.339886528596
 !UMP2 STATE 1.1 Energy             -1463.332288540290


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        2.94       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       4        1.72       700     1000     2100     2200   
                                         GEOM     BASIS     RHF      UHF  

 PROGRAMS   *        TOTAL      UMP2       UHF        HF       INT
 CPU TIMES  *        69.83      3.69     23.93     22.52     19.33
 REAL TIME  *        86.56 SEC
 DISK USED  *         1.07 GB      
 SF USED    *         9.33 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************


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


 *** Long output written to logfile /home/abdullah/Mgproject/Dimers/pvtz-basis/Mg-X-H2/MP2-opts/MgFeH2-2/s1/MgFeH2-hf-s1-ump2-22.log ***


 Geometry optimization using default procedure for command UMP2

 Geometry written to block  1 of record 700

 Generated   5 symmetrical displacements

 Number of displacements for numerical gradient:     10

 Starting numerical gradient for UMP2
 Numerical gradient completed. CPU-time:   510.03 sec, Elapsed:   546.88 sec

 Making model hessian for cartesian coordinates

 Quadratic Steepest Descent - Minimum Search

 Optimization point  1

 Variable                      Last           Current        Next           Gradient       Hessian
 E(UMP2) / Hartree           0.00000000 -1463.33228854     0.00000000
 GX1 / ANGSTROM              0.00000000     0.19567666     0.20006087    -0.00467242     0.00000000
 GY1 / ANGSTROM              0.00000000    -2.12674613    -2.12179313    -0.00836410     0.00000000
 GZ1 / ANGSTROM              0.00000000     0.00000000     0.00000000     0.00000000     0.00000000
 GX2 / ANGSTROM              0.00000000     0.51918621     0.50761074     0.01115166     0.00000000
 GY2 / ANGSTROM              0.00000000     0.56557946     0.56085039     0.00883952     0.00000000
 GZ2 / ANGSTROM              0.00000000     0.00000000     0.00000000     0.00000000     0.25114018
 GX3 / ANGSTROM              0.00000000    -1.41104132    -1.41134449    -0.00250297     0.27202720
 GY3 / ANGSTROM              0.00000000     1.07185424     1.07697640    -0.00922251     0.86479644
 GZ3 / ANGSTROM              0.00000000     0.00000000     0.00000000     0.00000000     1.19073114
 GX4 / ANGSTROM              0.00000000    -1.07846644    -1.07097201    -0.00397627     1.86930220
 GY4 / ANGSTROM              0.00000000     1.76768755     1.76234146     0.00874709     2.45293481
 GZ4 / ANGSTROM              0.00000000     0.00000000     0.00000000     0.00000000     2.46373462
 Convergence:                0.00000000  (line search)     0.03333557     0.01156864  (total)

 Number of displacements for numerical gradient:     10

 Starting numerical gradient for UMP2
 More than                       200  records on file                         1
 ? Error
 ? Too many records
 ? The problem occurs in reservem
