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********************************************************************************
* Comments: Paddlewheel molecule with small basis set. Benchmark for BLAS
********************************************************************************
>> COPY paddlewheel.xyz .
&GATEWAY
Coord = paddlewheel.xyz
Basis = ano-rcc-VDZ
ricd
&SEWARD
&RASSCF
Title = Paddle Wheel Singlet Ag (AF)
Spin = 1
Symmetry = 1
nActEl = 2 0 0
Inactive = 146
RAS2 = 2
OrbListing = All
OrbAppear = Full
*>> export MOLCAS_PRINT=4
&CASPT2
Frozen = 40
MaxIter = 25
Imag = 0.10
NoMult
RHSD
>> FILE paddlewheel.xyz
64
dimer
Cu 0.00000000000000 0.00000000000000 1.30962771427609
O -0.12392979666842 -0.32621299614220 5.59610732890691
O -0.00231090625185 0.07188824644266 3.47450363213736
C -0.43371045699268 -0.56992903755973 4.39617548349033
C -1.47401930461837 -1.64275159099440 4.17126156574935
C -2.04721177068637 -2.09434204529162 5.52740444562246
O 0.02199385318569 -1.94922164735668 1.08728284723808
O -0.02286384721951 -1.95907625947257 -1.15211119431298
C -0.05863252816821 -2.53201847659280 -0.01467688091087
C -0.07011638582082 -4.10482175021561 0.04097366710788
C -0.63730103143994 -4.73951311133266 -1.20273588656504
O -1.94242599837576 0.05200189495260 1.07055022944058
O -1.97808545940767 -0.00000000000000 -1.16384391792023
C -2.49282773362221 0.02275520563680 -0.04446168125892
C -4.02511260182692 -0.05620833285235 0.00138417199043
C -4.53055338906577 -0.97472222931921 0.93066391060129
Cu 0.00000000000000 0.00000000000000 -1.30962771427609
O 0.12278110078306 0.32636435865658 -5.59691824638248
O 0.00207329617171 -0.07284672386681 -3.47434595373933
C 0.43371045699268 0.56992903755973 -4.39617548349033
C 1.47401930461837 1.64275159099440 -4.17126156574935
C 0.84102412322503 3.16033162046949 -4.48100493447779
O -0.02219151138118 1.94911042526718 -1.08825678814212
O 0.02286384721951 1.95907625947257 1.15211119431298
C 0.05863252816821 2.53201847659280 0.01467688091087
C 0.07011638582082 4.10482175021561 -0.04097366710788
C 0.63730103143994 4.73951311133266 1.20273588656504
O 1.94127730249040 -0.05185053243823 -1.07136114691615
O 1.97808545940767 0.00000000000000 1.16384391792023
C 2.49282773362221 -0.02275520563680 0.04446168125892
C 4.02416156413704 0.05647091745623 -0.00122114856196
C 4.52940469318040 0.97487359183359 -0.93147482807686
H -2.26291288370309 -1.25259597485583 3.56272090468023
H -1.02344929683155 -2.47873369325964 3.67829615431038
H -3.11626414582078 -2.08653335287540 5.48318047313878
H -1.71708316071360 -1.42558659538870 6.29465530557805
H -1.70653192573160 -3.08468595639033 5.74662714675375
H 0.29650709725266 3.13851322835921 -5.40183602017806
H 0.18410612341805 3.44207873275293 -3.68477723661146
H 1.63766958647197 3.87087008960007 -4.55447045750483
H 2.30519675373328 1.46873458373477 -4.82223997412188
H 1.80793729011197 1.60151473119037 -3.15553790207039
H 0.30584336203045 5.75478521294943 1.26798074895499
H 0.30257838359222 4.19903226033215 2.06339804857729
H 1.70616978855732 4.71532910867743 1.15982684120244
H 0.65569271917470 4.41402692361505 -0.88145013076338
H -0.93351435443033 4.45061128425461 -0.17536949431996
H 4.28269602959053 0.65218915401138 -1.92137716128810
H 5.59291543998911 1.03593551264862 -0.83090717548040
H 4.09834500045245 1.93768532966272 -0.75238126397215
H 4.40626238324600 -0.91365524296136 -0.24153952802905
H 4.37808631204283 0.32985916439777 0.97083686542385
H -1.11548438114725 -3.99070770323340 -1.79900085674525
H -1.35217144888209 -5.48664029467093 -0.92765036334890
H 0.15306945354351 -5.19181190689586 -1.76456421149990
H 0.93351435443033 -4.45061128425461 0.17536949431996
H -0.65569271917470 -4.41402692361505 0.88145013076338
H -5.04243634251893 -1.75962961122585 0.41414068218601
H -3.72346491131966 -1.38846480915099 1.49839821546897
H -5.21179224229175 -0.47759312868882 1.58920561722417
H -4.37917610577682 -0.32881702748175 -0.97083738083750
H -4.40691534842633 0.91386800153833 0.24235621050174
H 0.78229750400728 -0.60046605406207 5.75467931675981
H -0.69646514585465 0.85726466143188 -5.77186428830146
>> EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-244-geede7d2
* Linux n1061 3.10.0-1160.6.1.el7.x86_64 #1 SMP Tue Nov 17 13:59:11 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Mon Nov 30 12:20:52 2020
*
#>> 1
#> POTNUC="5564.755612849272"/12
#>> 2
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="13723324.500000014901"/5
#> SEWARD_ATTRACT="-140017.240188456140"/5
#> POTNUC="5564.755612849272"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="443.667780968771"/5
#> SEWARD_ATTRACT="-902.688336165450"/5
#>> 3
#> RASSCF_ITER="32"/8
#> E_RASSCF="-4905.743243808805"/4
#> MLTPL__0="-0.000000000032"/2
#> MLTPL__1[0]="0.074238818482"/2
#> MLTPL__1[1]="0.324993860133"/2
#> MLTPL__1[2]="0.142448869111"/2
#> MLTPL__2[0]="-3.833918086152"/2
#> MLTPL__2[1]="1.195574380579"/2
#> MLTPL__2[2]="2.806151647329"/2
#> MLTPL__2[3]="0.094480921958"/2
#> MLTPL__2[4]="-37.455198952988"/2
#> MLTPL__2[5]="3.739437164194"/2
#>> 4
#> E_CASPT2="-4909.678261211197"/4
>>EOF
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