File: 222.input

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file content (322 lines) | stat: -rw-r--r-- 13,868 bytes parent folder | download | duplicates (2)
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*This is a clone of test 084
*
 &SEWARD &END
 NoCD
Title
water
Symmetry
x z

Basis set
H.ANO-L...3s2p.
     H              2.4622264737       -0.0001908215        0.0000000000
End of basis

Basis set
O.ANO-L...4s3p2d.
     O              0.0000000000        0.0000240470        0.0000000000
End of basis

End of input

>> COPY StartOrb INPORB

 &RASSCF &END
Lumorb
RLXR
2
Inactive
 1 0 0 0
ras1
 0 0 0 0
ras2
 5 2 1 0
ras3
 0 0 0 0
nactel
8 0 0
Spin
   1
Symmetry
   1
CiRoot
 2 2
 1 2
 1 1
Thrs
1.0e-8 1.0e-05 1.0e-05
Iterations
90, 90
End of input

****

>> FILE StartOrb
#INPORB 1.0
#INFO
* SCF orbitals
  0 4
   18 12 7 4
   18 12 7 4
#ORB
* ORBITAL    1    1
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0.919575746129E-050.236058385287E-070.106188405617E-060.999989693748E+00
0.217450931245E-03-.474171460497E-040.546042951346E-04-.277942165123E-06
0.148674846799E-06-.293080738314E-060.128869581425E-03-.278211947002E-04
-.223208639785E-030.481877097995E-04
* ORBITAL    1    2
0.157262600480E+00-.535904144755E-010.254379191256E-01-.279240347356E-01
0.805420873400E-02-.253385010811E-05-.339421443031E-05-.405100648119E-02
0.943734012371E+000.447307506692E-01-.239421398465E-03-.568537813426E-05
0.649468476471E-060.193181496294E-05-.112361409564E-01-.548779569538E-02
0.194615670687E-010.950514111460E-02
* ORBITAL    1    3
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-.592977551954E-050.724848126226E-010.150997693635E-010.523443536471E-05
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0.255522196142E-060.135431894005E-07
* ORBITAL    1    4
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* ORBITAL    1    5
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* ORBITAL    1    6
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* ORBITAL    1    7
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0.449760128367E-050.774780866334E-05
* ORBITAL    1    8
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* ORBITAL    1    9
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* ORBITAL    1   10
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* ORBITAL    1   12
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* ORBITAL    1   13
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* ORBITAL    1   14
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0.326009788695E+000.523457879875E+00
* ORBITAL    1   15
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-.263826285423E-04-.566568255202E-04
* ORBITAL    1   16
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0.841343061771E-040.527889335596E-04-.624458464566E+000.600043043039E+00
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* ORBITAL    1   17
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0.158995119207E+010.118017617875E+01
* ORBITAL    1   18
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0.454016898313E+000.178446165494E+01
* ORBITAL    2    1
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0.587997267990E-010.311750244043E-010.929364946947E-050.188424869454E-05
* ORBITAL    2    2
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* ORBITAL    2    3
0.276682715850E+010.321854463120E+010.498924491173E+00-.176089698194E+01
-.114325735800E+010.247634558993E-030.173381669904E-03-.557070969566E+00
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* ORBITAL    2    4
0.106478231139E-020.768660061321E-030.404343406477E-06-.465045399376E-03
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* ORBITAL    2    5
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* ORBITAL    2    6
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0.229393380202E+00-.426948033333E-03-.284414520016E-030.229326649748E+01
0.385118069300E+010.107744092108E+010.229721940078E-040.200437122978E-04
* ORBITAL    2    7
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-.909009681454E-03-.200814816417E-030.113803196956E+010.106277873968E+01
* ORBITAL    2    8
0.106877882826E+020.697780064891E+01-.214171607095E+01-.312003353210E+01
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* ORBITAL    2    9
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0.136705892673E-020.159418212990E+01-.694685568617E+000.138163734574E-02
0.217020952209E-020.125871409968E-03-.574924505422E+00-.604360268977E+00
* ORBITAL    2   10
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0.439378183002E+000.198163550071E-03-.367563278704E-030.366971280770E+01
0.425548732379E+010.110553566497E+01-.354285923352E-03-.341665414531E-03
* ORBITAL    2   11
0.162937325723E+01-.906428786977E+00-.655069167841E+00-.193938451191E+01
0.304740437749E+00-.106366546056E-03-.179146986314E-03-.127449112799E+01
-.857915541795E+000.137197441657E+010.170332789569E-030.250487452486E-03
* ORBITAL    2   12
-.150717169756E-02-.975808811736E-030.208281695641E-030.295278474802E-03
0.300015099150E-030.103940610800E+010.805368526524E+000.454393875122E-03
0.660642377543E-030.213864852020E-030.278035808459E+00-.128018173524E+01
* ORBITAL    3    1
0.724848139776E-010.150997687685E-010.972803523194E+000.564483500004E-01
-.113441192713E-01-.593759341578E-05-.165878642271E-05
* ORBITAL    3    2
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-.333871151448E+00-.656461328384E-060.119935352427E-05
* ORBITAL    3    3
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0.511849444114E+000.503812966077E-040.519417779303E-04
* ORBITAL    3    4
-.406151312391E-03-.278701510313E-030.167570584832E-030.283641221173E-03
0.828457363093E-04-.692869988534E+00-.721062515162E+00
* ORBITAL    3    5
-.105103531256E+000.100981409780E+01-.158161298022E+00-.805271315218E+00
0.472878236087E+000.133710571642E-040.108238154069E-05
* ORBITAL    3    6
-.149672511212E+000.149150576225E+01-.315111536112E+00-.406341887458E+00
-.901309550991E+000.415646212488E-04-.118162800139E-04
* ORBITAL    3    7
0.605235374414E-040.150355258062E-03-.539004914185E-04-.841343013791E-04
-.527889334764E-04-.721062533971E+000.692870015771E+00
* ORBITAL    4    1
-.142865300882E+01-.107110919163E+010.949154909489E-010.121318703707E+00
* ORBITAL    4    2
-.136111408505E+01-.132271013675E+010.113803195271E+010.106277872481E+01
* ORBITAL    4    3
0.159418260111E+01-.694685514328E+00-.574924572896E+00-.604360371112E+00
* ORBITAL    4    4
0.103940614449E+010.805368583809E+000.278035825786E+00-.128018171798E+01
#OCC
* OCCUPATION NUMBERS
0.200000000000E+010.200000000000E+010.200000000000E+010.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+00
0.200000000000E+010.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.200000000000E+010.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
#ONE
* ONE ELECTRON ENERGIES
-.205369648354E+02-.118891728659E+01-.439645769913E+00-.946188586039E-02
0.967718947102E-010.306826545752E+000.317297128929E+000.563596508030E+00
0.594371778758E+000.792249557359E+000.128810141028E+010.182104799788E+01
0.184173239611E+010.226046218911E+010.246857467199E+010.344062369232E+01
0.397854002963E+010.449165418591E+01
-.583665625237E+000.598225040192E-010.253054007731E+000.343743494094E+00
0.657061880386E+000.738364128463E+000.115493707548E+010.205028246378E+01
0.213879907638E+010.249239010375E+010.341424559414E+010.402298779865E+01
-.439645772185E+000.317297128494E+000.594371778007E+000.792249557359E+00
0.182104801003E+010.246857467014E+010.344062369232E+01
0.343743493860E+000.115493706707E+010.213879906449E+010.402298778188E+01
#INDEX
I222
22SS
SSSS
SSSS
SS
22SS
SSSS
SSSS
2SSS
SSS
SSSS
>> EOF

>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Fri Nov 27 15:35:18 2020
*
#>>   1
#> POTNUC="6.701251942224"/12
#> SEWARD_MLTPL1X="2.462226473700"/5
#> SEWARD_KINETIC="0.603576949498"/5
#> SEWARD_ATTRACT="-4.948267707173"/5
#>>   2
#> RASSCF_ITER="34"/8
#> E_RASSCF[0]="-75.947403835788"/8
#> E_RASSCF[1]="-75.884386501216"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="-0.000160314926"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="6.916167929116"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-3.717711962015"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-3.198455967101"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="-0.000074341421"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.147963509730"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.684814052407"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.832777562138"/5
>>EOF