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openmolcas 25.02-2
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*-------------------------------------------------------------------------------
* Molecule: ethene (C2H4)
* Basis: cc-pVDZ
* Symmetry: C1
* Features tested: CD-CASSCF gradients
* Responsible person: R. Lindh 130118
* Comments: Final CASPT2 tests that gradients are not enabled
*-------------------------------------------------------------------------------
>>> export MOLCAS_NOCHECK=GRAD

>> COPY $Project.ScfOrb .

 &Gateway
Basis set
C.cc-pVDZ
C1    1.2622940988            0.0000000000            0.0000000000
C2   -1.2622940988            0.0000000000            0.0000000000
End of Basis

Basis set
H.cc-pVDZ
H1    2.3502467015            1.7427043143            0.0000000000
H2   -2.3502467015            1.7427043143            0.0000000000
H3    2.3502467015           -1.7427043143            0.0000000000
H4   -2.3502467015           -1.7427043143            0.0000000000
End of Basis
RICD

>> Do While
 &Seward

 &RASSCF
 FILEORB=$Project.ScfOrb
 NActEl = 2 0 0

 &Alaska
 &Slapaf
>> End Do

 &CASPT2

>> FILE $Project.ScfOrb
#INPORB 2.2
#INFO
* SCF orbitals
       0       1       2
      48
      48
*BC:HOST lucifer PID 468380 DATE Tue Apr 20 08:19:13 2021
#ORB
* ORBITAL    1    1
  7.07740422266667E-01  5.05582457763831E-03 -4.72153478262497E-03  3.87471265444895E-04 -6.22864110972986E-04
  5.72553505144874E-13 -4.53423640781146E-13  2.81798756562650E-18  1.26935052411310E-19  1.22034364863855E-13
 -6.23715488413376E-23 -3.00765135014259E-04 -1.58880237406428E-19  1.26417596411675E-04  7.07737293640926E-01
  5.05579663299140E-03 -4.72150023487834E-03 -3.87470432897442E-04  6.22868249676157E-04 -6.71403382252795E-13
  5.02418943432351E-13  2.81847106243214E-18  1.26527849017761E-19  1.60873880282876E-13  3.93202112810186E-24
 -3.00761545052973E-04  1.58683406919516E-19  1.26417583465626E-04 -3.02835097568976E-04  1.18351852402073E-03
  5.93820779516301E-05  2.77618727275819E-04  6.48635467428595E-20 -3.02832254793239E-04  1.18351401898328E-03
 -5.93808766388743E-05  2.77616725462724E-04  6.48365020331549E-20 -3.02835097261961E-04  1.18351852376869E-03
  5.93820778652398E-05 -2.77618727117859E-04  6.48087950254242E-20 -3.02832255062668E-04  1.18351401923858E-03
 -5.93808767264002E-05 -2.77616725626107E-04  6.48330033051840E-20
* ORBITAL    1    2
 -7.08380697112539E-01 -6.34262983356361E-03  7.82034990172163E-03 -1.81687788323008E-04 -9.41694117741321E-04
 -4.87894316285793E-13  2.79694484461125E-13  3.37978537274221E-17  1.53421139508063E-18 -1.08094464731288E-13
  3.06857432343980E-23  8.16051399890756E-04 -1.90656689264069E-18 -5.92429352131491E-06  7.08383822904547E-01
  6.34265219195463E-03 -7.82037074922235E-03 -1.81689485805783E-04 -9.41691385449232E-04 -6.71675202904687E-13
  3.75417354643062E-13  3.38005505501597E-17  1.53081082569934E-18  1.43728875384322E-13 -2.09987733172899E-23
 -8.16052731555547E-04  1.90433051169794E-18  5.92486143880726E-06  6.45132818865883E-04 -1.01680054802569E-03
 -2.72546193827322E-04 -4.54657248234451E-04  7.77923545678039E-19 -6.45134153065562E-04  1.01680576308584E-03
 -2.72546449370517E-04  4.54658475179807E-04  7.77575845422271E-19  6.45132818340397E-04 -1.01680054777439E-03
 -2.72546193727064E-04  4.54657248076299E-04  7.77950109989083E-19 -6.45134153485374E-04  1.01680576331078E-03
 -2.72546449458721E-04 -4.54658475343283E-04  7.77573005692426E-19
* ORBITAL    1    3
 -2.31940318606499E-02  6.00043624176440E-01 -1.54572077719967E-01 -1.74562822827279E-01  5.64722661276659E-02
  8.52644392193210E-13  4.22414878261747E-13 -1.91806484703744E-18 -1.03624555743861E-19  3.25119534709987E-13
  3.97762946003645E-23 -7.75013675855123E-03  1.34789210018662E-19  1.76487505745657E-02 -2.31940319137169E-02
  6.00043619423253E-01 -1.54572076379289E-01  1.74562824568071E-01 -5.64722664348807E-02 -1.22757799791774E-11
  2.18276791345987E-12 -1.94511868950722E-18 -9.64771837960860E-20  7.02784133381176E-13  7.45505867135505E-22
 -7.75013672345688E-03 -1.38240548359449E-19  1.76487506492189E-02  1.89987261880179E-01 -8.76020955990313E-02
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  1.09872609213236E-02 -1.45347938269620E-02 -4.74393161112562E-20  1.89987261874538E-01 -8.76020955977268E-02
 -1.09872609939711E-02  1.45347939900946E-02 -4.66906832390780E-20  1.89987259223363E-01 -8.76020944893475E-02
  1.09872609222154E-02  1.45347938279468E-02 -4.74584537674229E-20
* ORBITAL    1    4
  1.28998713819332E-02 -4.75149033758628E-01  1.17299608041261E-01 -2.41034818650362E-01  3.92664021825357E-02
  3.50196449904720E-12  7.32653914926176E-13  3.70765080700450E-18  1.90007733140644E-19  7.48499769353461E-13
  9.71131501649632E-22  4.35282915889495E-04 -3.11320421782982E-19  1.16412596025651E-02 -1.28998716941602E-02
  4.75149038534371E-01 -1.17299609254033E-01 -2.41034811093826E-01  3.92664002351684E-02 -2.06597169953815E-11
  5.53610044887734E-12  3.80031409236037E-18  1.37026337402736E-19  2.09244438265397E-12  4.30165402376544E-24
 -4.35282949247367E-04  1.04989279881356E-19 -1.16412592366727E-02 -3.35404848559692E-01  1.32640808942129E-01
  9.18025729249936E-03  2.07072634867686E-02  9.36232355782674E-20  3.35404847481776E-01 -1.32640808827829E-01
  9.18025741152593E-03 -2.07072634765987E-02  7.94772547257831E-20 -3.35404848567400E-01  1.32640808941944E-01
  9.18025729248789E-03 -2.07072634861768E-02  9.32928669057777E-20  3.35404847519764E-01 -1.32640808839370E-01
  9.18025741266981E-03  2.07072634779131E-02  7.93391124177035E-20
* ORBITAL    1    5
 -5.24290490603888E-14  1.65527345915143E-12 -2.11668085899233E-12 -3.86248871458741E-11  1.02502113500029E-11
  4.66024167285408E-01 -1.01740118896327E-01 -4.45283284350105E-17 -2.01691048609810E-18  6.19654740842870E-04
  2.65999318681759E-20 -6.17657387491213E-13  2.50723621424608E-18  4.86417175837672E-13  1.20136467949254E-13
  1.97790832211865E-11 -6.68124902834216E-12  3.16453139679674E-11 -6.02327709293582E-12  4.66024158920443E-01
 -1.01740117096854E-01 -4.45019989661969E-17 -2.01561309759691E-18 -6.19653922904225E-04  2.78885857173531E-20
  3.32412307672431E-13 -2.50924983146847E-18  2.15397098696551E-12  3.57678860838189E-01 -1.17096298082052E-01
 -1.08222207905388E-02 -1.09930555516617E-02 -1.01998087430473E-18  3.57678853456094E-01 -1.17096296403656E-01
  1.08222206110361E-02 -1.09930554545317E-02 -1.02095350618936E-18 -3.57678860878437E-01  1.17096298091913E-01
  1.08222207908641E-02 -1.09930555539286E-02 -1.02830567051390E-18 -3.57678853472233E-01  1.17096296408295E-01
 -1.08222206104561E-02 -1.09930554550708E-02 -1.02707245484727E-18
* ORBITAL    1    6
 -2.64217719812146E-03 -5.66059594484552E-02  4.30516325156450E-02  6.04112226846252E-01 -1.37814728264912E-01
  2.91151620965681E-11 -6.74987257701292E-12  1.57613372657445E-19 -9.31112544340590E-21  1.90517525883652E-12
 -9.36795419137339E-22 -1.69426239181791E-03 -9.46183753807284E-20 -2.18866049844336E-02 -2.64217729199752E-03
 -5.66059545857861E-02  4.30516317134210E-02 -6.04112228329857E-01  1.37814728438929E-01  2.28995527644491E-11
 -4.32535872520559E-12  2.92133366461522E-19 -3.13724049050326E-21  1.95483506416506E-12 -4.54314829230795E-22
 -1.69426239204765E-03  9.06508254807181E-20 -2.18866051350420E-02  2.84849131338669E-01 -7.89963974183199E-02
  2.53944333971653E-03 -1.34221198408915E-02  2.40812491622800E-20  2.84849134586133E-01 -7.89963986330715E-02
 -2.53944327542897E-03 -1.34221200097221E-02  2.67113102538628E-20  2.84849131293555E-01 -7.89963974023857E-02
  2.53944334122153E-03  1.34221198398080E-02  2.37995647335926E-20  2.84849134553966E-01 -7.89963986239252E-02
 -2.53944327677942E-03  1.34221200087504E-02  2.65995581468425E-20
* ORBITAL    1    7
 -8.00738046888032E-13 -8.02326326551262E-12  3.68714690139277E-12 -5.22040103884550E-12  6.51864429866646E-13
 -4.42355669020199E-01  8.66282959475120E-02 -2.44570608866874E-17 -1.11009357656863E-18 -4.10700810681985E-02
  1.50425991521761E-20  5.68395046720377E-13  1.38188011415583E-18  1.27085383240593E-12 -9.58641766586516E-13
  1.88388911460303E-11 -3.94735533439984E-12 -9.01109060356134E-12  2.27738438862667E-12  4.42355676807012E-01
 -8.66282973347993E-02 -2.44912335200412E-17 -1.11719216738669E-18 -4.10700809187863E-02 -1.40799619862748E-20
  2.20808946720527E-13 -1.37967826656150E-18  2.85561463247682E-13 -4.30920454475882E-01  8.63333881510594E-02
  1.17394434098978E-02  6.73362460788741E-03 -5.77594446709615E-19  4.30920460762912E-01 -8.63333901569863E-02
  1.17394436065114E-02 -6.73362478965436E-03 -5.50155284397877E-19  4.30920454464476E-01 -8.63333881425269E-02
 -1.17394434102287E-02  6.73362460767297E-03 -5.48897780883176E-19 -4.30920460739404E-01  8.63333901513582E-02
 -1.17394436063728E-02 -6.73362478824086E-03 -5.77201539788521E-19
* ORBITAL    1    8
  3.82991336201091E-17  5.63942664141727E-18 -1.49452283648460E-18  7.42853975104521E-19  1.26104527772541E-19
  1.73592729911448E-17 -4.20853434096661E-18  5.71059583764252E-01  2.58970339649632E-02 -1.71345324816060E-18
  1.34339705518630E-12 -3.43218555279339E-19 -3.21962776455764E-02 -2.99721494212477E-19 -4.53850895688014E-17
 -1.36389869430300E-18  9.21877725446579E-19  2.39452824072260E-18 -5.47817833054749E-19  5.52849103839404E-17
 -1.16398494020503E-17  5.71059582134466E-01  2.58970341388454E-02 -1.80758611522308E-18 -1.37531950554807E-12
 -2.42765849884109E-19  3.21962777147830E-02 -1.43493993366788E-19  1.18738041792629E-17 -6.48784238285145E-18
 -3.14696304433665E-19 -6.38717121513955E-19  1.31411160257983E-02  4.44885625272774E-17 -1.22767351456699E-17
  1.23229093540138E-18 -9.99261967531701E-19  1.31411160028467E-02 -6.93575477834055E-18  4.36169040889705E-18
  3.66191099801214E-19 -4.97266109724316E-19  1.31411160256759E-02 -4.82068596773125E-17  1.33785151857797E-17
 -1.46164861585702E-18 -1.29172744719355E-18  1.31411160032994E-02
* ORBITAL    1    9
  3.10831082673018E-17  1.69515738615572E-16 -4.92535948803046E-17  2.87862258413960E-17 -5.27497359279090E-17
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 -1.30901361423456E-16  1.75191069043697E-16 -9.58531767197646E-17  2.91498251350186E-17 -1.47162262699531E-16
  3.33761494869955E-17  5.13422061972992E-01  5.10222070271998E-01  9.57838877431333E-18 -1.44941091143008E-12
  7.42406051843922E-18 -2.53578814962511E-02 -3.41582601895997E-17 -4.76115246139354E-18 -1.66145096523574E-16
  2.65170883379967E-18  3.38682997451882E-18 -1.79859292015921E-02 -2.35777460983015E-17  5.57770324828627E-17
  5.57964012010544E-18  7.47615110364263E-18  1.79859291338447E-02 -4.93051151508298E-17  1.20819386063139E-16
  4.62769895967161E-17 -6.53423706144423E-17 -1.79859292033557E-02 -1.07515952758190E-16 -1.92867486773046E-17
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* ORBITAL    1   42
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* ORBITAL    1   43
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* ORBITAL    1   44
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* ORBITAL    1   45
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* ORBITAL    1   46
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* ORBITAL    1   47
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* ORBITAL    1   48
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 -1.15327600710204E-01 -7.69241870836919E-01  2.87955650136327E-17
#OCC
* OCCUPATION NUMBERS
  2.00000000000000E+00  2.00000000000000E+00  2.00000000000000E+00  2.00000000000000E+00  2.00000000000000E+00
  2.00000000000000E+00  2.00000000000000E+00  2.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
#ONE
* ONE ELECTRON ENERGIES
 -1.1238E+01 -1.1236E+01 -1.0298E+00 -7.8986E-01 -6.3578E-01 -5.8446E-01 -5.0134E-01 -3.7360E-01  1.6728E-01  2.0370E-01
  2.3275E-01  2.3696E-01  3.0330E-01  4.6417E-01  5.8143E-01  6.0689E-01  6.8944E-01  7.0930E-01  7.7843E-01  8.0738E-01
  8.6060E-01  9.3110E-01  9.7129E-01  1.0086E+00  1.1322E+00  1.2349E+00  1.2353E+00  1.2605E+00  1.2930E+00  1.5982E+00
  1.7439E+00  1.7553E+00  1.8123E+00  1.8455E+00  1.8584E+00  1.9014E+00  1.9646E+00  1.9809E+00  2.2301E+00  2.2493E+00
  2.3587E+00  2.4331E+00  2.5094E+00  2.6420E+00  2.6947E+00  2.8126E+00  3.1062E+00  3.3895E+00
#INDEX
* 1234567890
0 iiiiiii22s
1 ssssssssss
2 ssssssssss
3 ssssssssss
4 ssssssss
>> EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.10-237-g2e0a23ea7
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Fri Oct 25 14:26:59 2024
*
#>>   1
#> POTNUC="33.266610115469"/12
#>>   2
#> POTNUC="33.266610115469"/6
#> SEWARD_MLTPL1X="1.262294098800"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-37.835819962708"/5
#>>   3
#> RASSCF_ITER="9"/8
#> E_RASSCF="-78.067857324349"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000113"/2
#> MLTPL__1[1]="0.000000000116"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.168385714858"/2
#> MLTPL__2[1]="-0.000000000057"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="1.041413764525"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-2.209799479383"/2
#>>   4
#>>   5
#>>   7
#> POTNUC="33.260007632800"/6
#> SEWARD_MLTPL1X="1.265929877492"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-37.831719777562"/5
#>>   8
#> RASSCF_ITER="6"/8
#> E_RASSCF="-78.067937301848"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000045"/2
#> MLTPL__1[1]="0.000000000004"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.138120518460"/2
#> MLTPL__2[1]="-0.000000000071"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="1.072517194485"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-2.210637712944"/2
#>>   9
#>>  10
#>>  12
#> POTNUC="33.259431037523"/6
#> SEWARD_MLTPL1X="1.267118654369"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-37.830508080243"/5
#>>  13
#> RASSCF_ITER="5"/8
#> E_RASSCF="-78.067943269224"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000852"/2
#> MLTPL__1[1]="-0.000000000015"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.125509071940"/2
#> MLTPL__2[1]="0.000000000034"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="1.084954267335"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-2.210463339276"/2
#>>  14
#>>  15
#> GEO_ITER="3"/8
#> POTNUC="33.259548810808"/6
#> SEWARD_MLTPL1X="1.267108813606"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-37.830527060887"/5
#> RASSCF_ITER="4"/8
#> E_RASSCF="-78.067943269825"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000679"/2
#> MLTPL__1[1]="-0.000000000001"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.125334139130"/2
#> MLTPL__2[1]="-0.000000000018"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="1.085100721679"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-2.210434860809"/2
#>>  16
#>>  18
#> E_CASPT2="-78.315990519957"/4
>>EOF