File: 407.input

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openmolcas 25.02-2
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file content (1753 lines) | stat: -rw-r--r-- 171,419 bytes
* Molecule: Butadiene
* Basis: cc-pvdz
* RASSCF:
*
* Check if the Orthonormalization of input orbital works.

&GATEWAY
    coord
    10
    Angstrom. Ali's source. FCIQMC/CC-PVDZ Energy:   -152.074722870707
    C      1.834350     -0.157794      0.000000
    C     -1.834350      0.157794      0.000000
    C      0.612753      0.388232      0.000000
    C     -0.612753     -0.388232      0.000000
    H      0.509700      1.466975      0.000000
    H     -0.509700     -1.466975      0.000000
    H      2.723649      0.452738      0.000000
    H     -2.723649     -0.452738      0.000000
    H      1.961466     -1.231090      0.000000
    H     -1.961466      1.231090      0.000000
    basis = cc-pvdz
    group = C1


&SEWARD


>foreach ON_SCHEME in (No_ON, Gram_Schmidt, Lowdin, Canonical)
    >copy loc.ArtOrb INPORB
    &RASSCF
        LUMOrb
        Spin = 1
        ORTHonormalisation = $ON_SCHEME
        DMPOnly
>enddo


>file loc.ArtOrb
#INPORB 2.2
#INFO
*Artificial Orbitals: ARTORB
       0       1       0
      86
      86
*BC:HOST pcal006 PID 663 DATE Thu Apr 18 16:42:00 2019
#ORB
* ORBITAL    1    1
  6.60744327765912E-02  1.43333626014148E-03  4.95454398678588E-04 -1.51616317205718E-03 -8.22538246014218E-04
  6.53194680246343E-04  3.71324283201267E-04  1.82643477935913E-17 -1.18514931248719E-18 -3.32318082248482E-04
  8.19993615214070E-19  5.51168474278786E-06 -1.81626780930008E-18  3.17555431993635E-04  6.60744327758567E-02
  1.43333626013980E-03  4.95454398680841E-04  1.51616317205562E-03  8.22538246015228E-04 -6.53194680254341E-04
 -3.71324283209759E-04  2.18359875915360E-17 -1.17588892403582E-18 -3.32318082248208E-04 -9.07732336767112E-19
  5.51168474219906E-06  2.01710393221055E-18  3.17555431992745E-04  7.03443519433402E-01 -1.42715483102932E-03
 -2.32238120508452E-03 -1.19611049963261E-03 -5.86000465441852E-04  8.42585581218938E-05  2.25251904226605E-04
  2.40865309910102E-17 -2.85399736655952E-18  9.53610349779764E-05 -1.46532913486521E-18 -7.46649127413154E-05
  9.80421735407537E-20  2.20920196997997E-04  7.03443519427977E-01 -1.42715483102395E-03 -2.32238120506910E-03
  1.19611049965080E-03  5.86000465456317E-04 -8.42585581023434E-05 -2.25251904210964E-04  2.68350737802019E-17
 -2.78035772087287E-18  9.53610349806015E-05  1.53129460328454E-18 -7.46649127382568E-05 -4.69335954184164E-19
  2.20920196999735E-04  6.13905262991621E-04 -1.57034023254794E-04  8.08185790643958E-05 -1.30026438919138E-04
  1.03558070963740E-18  6.13905263011334E-04 -1.57034023238350E-04 -8.08185790652376E-05  1.30026438922227E-04
  1.12754465209778E-18  7.57492005748387E-04  5.50682666274300E-04 -8.26922177046658E-05 -2.57150706078333E-05
  7.26688860051599E-19  7.57492005746718E-04  5.50682666273780E-04  8.26922177048951E-05  2.57150706084877E-05
  8.63112042725626E-19  6.63828882507307E-04  4.53430722665453E-04 -2.47389237025878E-05  6.97843194999319E-05
  7.39227522621974E-19  6.63828882516426E-04  4.53430722673987E-04  2.47389237025125E-05 -6.97843195007715E-05
  8.72313275988535E-19
* ORBITAL    1    2
 -7.43131904883973E-02 -7.53334872479155E-04 -6.66723926761616E-05  9.47196574608850E-04  3.82046875636343E-04
  9.27475782901284E-05  3.19980673197497E-04  1.02750663247162E-17 -7.79032773380774E-19  2.63437254020625E-04
  4.92721028106960E-19  7.91370356673536E-06 -1.09368395220751E-18 -2.46150900004802E-04  7.43131904899631E-02
  7.53334872491509E-04  6.66723926781026E-05  9.47196574610945E-04  3.82046875635082E-04  9.27475782779366E-05
  3.19980673188394E-04  1.59828880764510E-17 -7.66263028431768E-19 -2.63437254022100E-04 -6.35976701791066E-19
 -7.91370356822853E-06  1.41625259163370E-18  2.46150900007508E-04 -7.02567730948217E-01  2.69232794270398E-03
  2.81262673257913E-03 -1.38052696340463E-03 -1.08174830396849E-03 -1.41823289100444E-03 -1.09052249399211E-03
  1.44794900304609E-17 -1.91188170159748E-18  2.79635714468621E-04 -9.23393657375989E-19  1.57254337146548E-04
 -1.06896093447664E-19  7.54870510447958E-05  7.02567730953563E-01 -2.69232794271949E-03 -2.81262673259890E-03
 -1.38052696339835E-03 -1.08174830396514E-03 -1.41823289099087E-03 -1.09052249398153E-03  1.88705358307342E-17
 -1.77991648452270E-18 -2.79635714468342E-04  1.03468256377580E-18 -1.57254337146438E-04 -4.80126633565581E-19
 -7.54870510422789E-05  4.51460467614183E-04  8.33114381896753E-04  2.08238563511454E-05  1.26949507294338E-05
  6.32736820147564E-19 -4.51460467593607E-04 -8.33114381887316E-04  2.08238563501881E-05  1.26949507322945E-05
  7.81528309602505E-19 -3.38738062182015E-04 -1.22227351826538E-04  2.33496944622334E-05 -2.62165900874622E-05
  4.11948338242749E-19  3.38738062173535E-04  1.22227351820695E-04  2.33496944616835E-05 -2.62165900885517E-05
  6.29568627133086E-19  1.39606259138578E-04  1.84260325802099E-04  3.24307091140806E-05 -9.22272831809770E-06
  4.20172739804098E-19 -1.39606259129957E-04 -1.84260325796901E-04  3.24307091148627E-05 -9.22272831847099E-06
  6.34154685995826E-19
* ORBITAL    1    3
  7.03465160474767E-01 -1.89509797759589E-03 -2.31243214014476E-03  6.89857453398900E-04  3.52096277988234E-04
 -1.58233179018879E-04 -3.60005495789312E-05 -8.82541141287503E-18 -1.31345424776876E-18 -4.46464168150370E-05
  1.59468175113706E-19 -1.29899625486310E-04 -3.29115449658948E-19  2.74947048914126E-05  7.03465160213513E-01
 -1.89509797695990E-03 -2.31243213927288E-03 -6.89857452989966E-04 -3.52096277713422E-04  1.58233178821659E-04
  3.60005494418959E-05  5.09543844002928E-17 -1.16173741039294E-18 -4.46464168200885E-05 -1.65603422056489E-18
 -1.29899625440128E-04  3.69850633995284E-18  2.74947048863397E-05 -6.59277815705522E-02  1.23913912772670E-03
  7.13931989593020E-04  1.69444462454012E-03  1.05686383482676E-03 -1.61028509045193E-03 -1.28343349443963E-03
  3.73339056343271E-18 -3.60892260007813E-18 -2.66497180900804E-04 -9.94167080326992E-19  3.40647627797129E-05
 -2.77166640211913E-18  3.06224085069365E-04 -6.59277815439669E-02  1.23913912742522E-03  7.13931989437449E-04
 -1.69444462368963E-03 -1.05686383423769E-03  1.61028509034292E-03  1.28343349442196E-03  4.97737622657830E-17
 -2.31693556576786E-18 -2.66497180774251E-04  2.15349743817793E-18  3.40647627683682E-05 -3.36990987235416E-18
  3.06224084983974E-04  1.47474823065759E-03  1.06745288736794E-03 -4.57492003380979E-06 -1.07907298617113E-04
  3.62381382543244E-19  1.47474823057969E-03  1.06745288731694E-03  4.57492001543957E-06  1.07907298606905E-04
  1.90883119230318E-18  3.88959007310385E-04 -2.11972344528517E-04 -9.44871260479982E-05 -1.61916465880081E-05
 -3.03620518455848E-19  3.88959007328769E-04 -2.11972344317563E-04  9.44871260336742E-05  1.61916466024064E-05
  1.97404116992591E-18  5.69769934637523E-04 -5.11725350234315E-05 -5.58021019248347E-05  8.55175113924025E-05
 -2.71069726865170E-19  5.69769934649795E-04 -5.11725348166915E-05  5.58021019075168E-05 -8.55175113827311E-05
  1.96483882728183E-18
* ORBITAL    1    4
  7.02681802011256E-01 -1.74644370536511E-03 -2.36341194209012E-03  1.11316252918897E-03  7.47424612697942E-04
 -5.85741485710290E-04 -4.13204889425931E-04  3.66039604782989E-17  2.81250364670368E-20  1.42412973064941E-05
  9.37926356752987E-19 -1.23149399732667E-04 -2.10471844569852E-18  7.50105993667382E-06 -7.02681802272700E-01
  1.74644370608836E-03  2.36341194295787E-03  1.11316252944219E-03  7.47424612824002E-04 -5.85741485784422E-04
 -4.13204889452214E-04 -3.44678818131272E-17 -1.54467098261960E-19 -1.42412972896996E-05  8.44753756735704E-19
  1.23149399779689E-04 -1.90100219884684E-18 -7.50105994629164E-06 -7.43636266052400E-02  8.43448171426910E-04
  4.38626834617747E-04  2.33379421261322E-03  1.62582916688440E-03 -2.61418794452201E-04 -1.74477470263450E-05
  2.87248451434624E-17  6.17708851450309E-19 -3.42604068501982E-04 -7.69333861850197E-19  2.69141251370222E-05
  3.66516185727310E-18  2.29221409907515E-04  7.43636266295780E-02 -8.43448171906126E-04 -4.38626834891954E-04
  2.33379421325628E-03  1.62582916728928E-03 -2.61418795047045E-04 -1.74477474993562E-05 -2.60146635072642E-17
 -9.17406818014338E-19  3.42604068602365E-04 -6.10166362143160E-19 -2.69141251491497E-05  3.63570450803412E-18
 -2.29221410021707E-04  1.62579166377942E-04  1.06158886216649E-04 -5.13247999486945E-05 -2.09234324429420E-05
  9.76847492369876E-19 -1.62579166921517E-04 -1.06158886611589E-04 -5.13247999511368E-05 -2.09234324823748E-05
 -8.61948743079246E-19 -2.43330940772660E-05 -5.53975292860042E-04 -4.34432088388576E-05  3.72669133914403E-05
  1.39518598830402E-18  2.43330939161449E-05  5.53975292928685E-04 -4.34432088762117E-05  3.72669133845171E-05
 -1.31171922558278E-18 -9.58903604452985E-05 -6.08015310993480E-04 -4.60942062599904E-05  2.05446089650862E-05
  1.37387199042891E-18  9.58903602435522E-05  6.08015311021161E-04 -4.60942062800365E-05  2.05446089965116E-05
 -1.28711300363457E-18
* ORBITAL    1    2
  0.00000000000000E+00  1.00000000000000E+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  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  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00
* ORBITAL    1    3
  0.00000000000000E+00  0.00000000000000E+00  1.00000000000000E+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  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
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  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
* ORBITAL    1    4
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  1.00000000000000E+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
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  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
  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
* ORBITAL    1    5
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  1.00000000000000E+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
  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
  0.00000000000000E+00
* ORBITAL    1    6
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  1.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
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* ORBITAL    1    7
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* ORBITAL    1    8
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* ORBITAL    1    9
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* ORBITAL    1   10
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* ORBITAL    1   11
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* ORBITAL    1   12
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* ORBITAL    1   19
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* ORBITAL    1   20
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* ORBITAL    1   21
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* ORBITAL    1   22
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* ORBITAL    1   23
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* ORBITAL    1   24
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* ORBITAL    1   27
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* ORBITAL    1   76
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* ORBITAL    1   77
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* ORBITAL    1   78
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* ORBITAL    1   79
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* ORBITAL    1   80
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* ORBITAL    1   84
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* ORBITAL    1   85
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* ORBITAL    1   86
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  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
  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
  1.00000000000000E+00
#OCC
* OCCUPATION NUMBERS
  2.00000000000000E+00  2.00000000000000E+00  2.00000000000000E+00  2.00000000000000E+00 -2.86565792567255E-16
 -3.38236857603318E-16 -2.73781584267272E-16 -3.25791831312005E-16 -1.63004707418653E-16 -1.10811338055597E-16
 -2.19225834796133E-16 -1.85060988323478E-16 -7.42691706143318E-17 -5.81600078221640E-17 -1.71715786119955E-16
 -3.83733221523871E-17 -1.69353140845524E-16 -1.60797736245100E-16 -1.45354819010151E-16 -1.32050679721408E-16
  1.22050459839000E-17  3.86877281072735E-17  1.58832883055802E-16  2.29090635011299E-16 -4.19672712521193E-17
  2.59501090004103E-04 -3.01518356223482E-17 -2.68908892816126E-17 -2.57520507246274E-17 -2.30564637933583E-17
 -2.25186360936663E-17 -2.03529552290683E-17 -1.74976346768104E-17 -1.63323251906054E-17 -1.55825952899040E-17
 -4.83818047629183E-18 -4.32194736886461E-18 -4.08831544024914E-18 -2.79268013107912E-18 -2.53641194385053E-18
  6.97872233692679E-04 -2.23953698414111E-18 -1.37773952995412E-18 -9.60334702769997E-19 -6.22001403074891E-19
  1.10805151565161E-20  1.19366427850267E-19  1.32674077044336E-18  1.33382693800409E-18  1.86577320384185E-18
  2.48820693887411E-18  6.93145570255361E-03  7.72843327605879E-18  9.34487874254757E-03  9.93487539104622E-18
  1.14344545164292E-17  1.36444695620780E-17  1.79408392782665E-17  1.96618694015216E-17  2.34959647726313E-17
  2.63710552903959E-17  6.35936411461058E-17  1.22405211917309E-16  1.45681799872696E-16  3.33651950377858E-02
  2.03231296365481E-16  2.21110789677446E-16  6.70250546693834E-01  2.29767505650411E-16  3.42789435979945E-16
  7.61189930677495E-01  1.45927454037292E+00  5.38655153105811E-02  8.27929180497918E-02  3.36703249681874E-01
  5.40725459627076E-01  1.23881006932254E+00  1.32974945330615E+00  1.96663480496223E+00  1.99065512125740E+00
  1.99306854429741E+00  1.66329675031813E+00  1.91720708195022E+00  1.94613448468944E+00  1.99930212776623E+00
  1.99974049890995E+00
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
  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  0.0003 -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
  0.0007 -0.0000 -0.0000 -0.0000 -0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0069  0.0000  0.0093  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0334  0.0000  0.0000  0.6703  0.0000  0.0000
  0.7612  1.4593  0.0539  0.0828  0.3367  0.5407  1.2388  1.3297  1.9666  1.9907
  1.9931  1.6633  1.9172  1.9461  1.9993  1.9997
#ONE
* ONE ELECTRON ENERGIES
 -1.1243E+01 -1.1243E+01 -1.1235E+01 -1.1235E+01  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
#INDEX
* 1234567890
0 iiiiiiiiii
1 iiiiisssss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssss

>EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* 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
* Wed Aug 21 13:39:50 2024
*
#>>   1
#> POTNUC="104.060291644866"/12
#>>   2
#> POTNUC="104.060291644866"/12
#> SEWARD_MLTPL1X="3.466419119059"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-40.190422815731"/5
#>>   3
#>>   5
#>>   7
#>>   9
>>EOF