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|
********************************************************************************
* Molecule: Copper Tetrachloride
* Basis: ANO-rcc on Cu and Cl
* Symmetry: No Symmetry
* Features tested: Cholesky SEWARD, SCF, RASSCF, RASPT2
* Responsible person: S. Vancoillie 100223
* Comments: Profiling of CASPT2 POLY3
* -> Large number of active orbitals (RASSCF/RASPT2)
* -> Large CSF Size: Tune by changing RAS2
* -> Memory: minimum possible (mimic large calculations
* where memory is scarce)
* -> No Symmetry
********************************************************************************
>> EXPORT MOLCAS_TIMELIM=1200
>>COPY cucl4.xyz .
&GATEWAY
Coord = cucl4.xyz
Basis = ANO-RCC-VTZP
NoCD
&SEWARD
Title = [CuCl4]^2-
********************************************************************************
>> COPY cucl4.startorb INPORB
&RASSCF
Symmetry = 1
Spin = 2
nActEl = 11 0 0
InAc = 12 9 9 4 6 2 2 0
Ras2 = 5 0 0 2 0 2 2 0
CiRoot
3 3 1
LumOrb
Iter = 25 100
THRS = 1.0d-10 1.0d-7 1.0d-7
OrbListing = All
OrbAppear = Full
********************************************************************************
&CASPT2
MultiState = 3 1 2 3
MaxIter = 20
RHSD
PROPerties
********************************************************************************
* End of Input
********************************************************************************
>> FILE cucl4.xyz
5
cucl4
CU 0.0000000000 0.0000000000 0.0000000000
CL 2.1285244493 0.0000000000 0.0000000000
CL -2.1285244493 0.0000000000 0.0000000000
CL 0.0000000000 2.1285244493 0.0000000000
CL 0.0000000000 -2.1285244493 0.0000000000
>> EOF
>> FILE cucl4.startorb
#INPORB 1.1
#INFO
*Basis set expanded orbital file EXPORB
0 8 0
45 32 32 21 25 16 16 8
45 32 32 21 25 16 16 8
*BC:HOST byleistr.teokem.lu.se PID 7039 DATE Tue Oct 22 13:56:52 2013
#ORB
* ORBITAL 1 1
0.100000006026E+010.963173119918E-05-.324512212071E-050.101203204079E-04
-.260666761690E-050.000000000000E+00-.542123714296E-06-.209164162611E-05
0.000000000000E+00-.279940538251E-09-.573416229141E-100.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+00-.930724482536E-07
-.810202875390E-06-.279120304692E-05-.123858715460E-050.000000000000E+00
0.388165703653E-060.337063204306E-050.152693241822E-050.000000000000E+00
0.253435328142E-060.000000000000E+00-.588768474705E-060.000000000000E+00
0.000000000000E+000.000000000000E+00-.930735068388E-07-.810225082486E-06
-.279122538728E-05-.123864995084E-050.000000000000E+000.388174593310E-06
0.337033766995E-050.152695359489E-050.000000000000E+000.253444542189E-06
0.000000000000E+000.588788312032E-060.000000000000E+000.000000000000E+00
0.000000000000E+00
* ORBITAL 1 2
-.616727302479E-06-.429647732682E-05-.183357005990E-04-.583867658476E-04
-.108260776377E-040.000000000000E+00-.189866625387E-05-.325823869556E-05
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* ORBITAL 5 24
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* ORBITAL 5 25
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* ORBITAL 6 1
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* ORBITAL 6 2
-.330334472138E-01-.119934187240E-010.000000000000E+000.000000000000E+00
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* ORBITAL 6 3
-.100372797470E+010.163425114317E-010.000000000000E+000.000000000000E+00
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* ORBITAL 6 4
-.543165703880E-01-.106381975000E+010.000000000000E+000.000000000000E+00
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* ORBITAL 6 5
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* ORBITAL 6 6
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* ORBITAL 6 7
-.159913273169E+00-.326098016564E+000.000000000000E+000.000000000000E+00
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* ORBITAL 6 8
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* ORBITAL 6 9
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* ORBITAL 6 10
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
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* ORBITAL 6 11
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
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* ORBITAL 6 12
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* ORBITAL 6 13
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* ORBITAL 6 14
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
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* ORBITAL 6 15
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* ORBITAL 6 16
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
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* ORBITAL 7 1
0.166194665757E-040.574518799560E-050.000000000000E+000.000000000000E+00
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* ORBITAL 7 2
-.330336405636E-01-.119935625196E-010.000000000000E+000.000000000000E+00
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* ORBITAL 7 3
-.100372790515E+010.163435290246E-010.000000000000E+000.000000000000E+00
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* ORBITAL 7 4
0.543175024750E-010.106381974089E+010.000000000000E+000.000000000000E+00
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* ORBITAL 7 5
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* ORBITAL 7 6
0.207494596782E-010.517469866220E-010.000000000000E+000.000000000000E+00
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* ORBITAL 7 7
0.159913329212E+000.326097933574E+000.000000000000E+000.000000000000E+00
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* ORBITAL 7 8
0.000000000000E+000.000000000000E+000.100000000000E+010.000000000000E+00
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* ORBITAL 7 9
0.000000000000E+000.000000000000E+000.000000000000E+000.100000000000E+01
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* ORBITAL 7 10
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.100000000000E+010.000000000000E+000.000000000000E+000.000000000000E+00
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* ORBITAL 7 11
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* ORBITAL 7 12
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* ORBITAL 7 13
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* ORBITAL 7 14
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
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* ORBITAL 7 15
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
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0.000000000000E+000.000000000000E+000.100000000000E+010.000000000000E+00
* ORBITAL 7 16
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+000.000000000000E+000.100000000000E+01
* ORBITAL 8 1
-.106585829256E-010.000000000000E+00-.690627261993E+000.000000000000E+00
0.000000000000E+00-.690617491717E+000.000000000000E+000.000000000000E+00
* ORBITAL 8 2
-.586177017509E-070.000000000000E+000.724664075594E+000.000000000000E+00
0.000000000000E+00-.724673388041E+000.000000000000E+000.000000000000E+00
* ORBITAL 8 3
0.100145254561E+010.000000000000E+00-.453348011715E-010.000000000000E+00
0.000000000000E+00-.453347820189E-010.000000000000E+000.000000000000E+00
* ORBITAL 8 4
0.000000000000E+000.100000000000E+010.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
* ORBITAL 8 5
0.000000000000E+000.000000000000E+000.000000000000E+000.100000000000E+01
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
* ORBITAL 8 6
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.100000000000E+010.000000000000E+000.000000000000E+000.000000000000E+00
* ORBITAL 8 7
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
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* ORBITAL 8 8
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.100000000000E+01
#OCC
* OCCUPATION NUMBERS
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.199505262486E+010.148920714506E+010.149558230476E+010.111626078921E-01
0.934760348247E-020.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
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0.000000000000E+00
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0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
#ONE
* ONE ELECTRON ENERGIES
-.332383789172E+03-.104818369098E+03-.104818367544E+03-.416118414848E+02
-.102393924109E+02-.102393800738E+02-.764150161410E+01-.764149756436E+01
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-.104818367572E+03-.357521572970E+02-.102393868186E+02-.764149920735E+01
-.763964550003E+01-.330395801390E+01-.710559587159E+00-.163365911108E+00
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0.914112874126E+000.113953088197E+010.121783051385E+010.381966464942E+01
0.557453874716E+010.558907924648E+010.000000000000E+000.000000000000E+00
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0.000000000000E+00
-.763993162950E+01-.109829737736E+000.000000000000E+000.000000000000E+00
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0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.102113797251E+010.112195393940E+010.548786493697E+010.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
#INDEX
* 1234567890
0 iiiiiiiiii
1 ii22222sss
2 ssssssssss
3 ssssssssss
4 sssss
* 1234567890
0 iiiiiiiiis
1 ssssssssss
2 ssssssssss
3 ss
* 1234567890
0 iiiiiiiiis
1 ssssssssss
2 ssssssssss
3 ss
* 1234567890
0 iiii22ssss
1 ssssssssss
2 s
* 1234567890
0 iiiiiissss
1 ssssssssss
2 sssss
* 1234567890
0 ii22ssssss
1 ssssss
* 1234567890
0 ii22ssssss
1 ssssss
* 1234567890
0 ssssssss
>> 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="765.331728028150"/12
#>> 2
#> SEWARD_MLTPL1X="0.000000178733"/5
#> SEWARD_KINETIC="13723324.500000007451"/5
#> SEWARD_ATTRACT="-139992.426386255131"/5
#> POTNUC="765.331728028150"/12
#> SEWARD_MLTPL1X="0.023217266741"/5
#> SEWARD_KINETIC="443.667780968771"/5
#> SEWARD_ATTRACT="-877.874533964468"/5
#>> 3
#> RASSCF_ITER="21"/8
#> E_RASSCF[0]="-3497.201643473706"/8
#> E_RASSCF[1]="-3497.108289970985"/8
#> E_RASSCF[2]="-3496.917400207636"/8
#> MLTPL__0="-2.000000000001"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-12.247254332210"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-12.247251380014"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="24.494505712224"/5
#> MLTPL__0="-2.000000000001"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-14.240435336059"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-14.240436697206"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="28.480872033264"/5
#> MLTPL__0="-2.000000000001"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-10.652642821197"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-10.652648569254"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="21.305291390450"/5
#>> 4
#> E_CASPT2="-3498.567014964000"/8
#> MLTPL__0="-2.000000000001"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-12.279852850438"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-12.279848409354"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="24.559701259792"/5
#> E_CASPT2="-3498.465473157207"/8
#> MLTPL__0="-2.000000000001"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-13.627428522635"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-13.627431980097"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="27.254860502732"/5
#> E_CASPT2="-3498.353243960624"/8
#> MLTPL__0="-2.000000000001"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-11.578782752742"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-11.578789857012"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="23.157572609754"/5
#> E_MSPT2[0]="-3498.571185857792"/8
#> E_MSPT2[1]="-3498.465473157207"/8
#> E_MSPT2[2]="-3498.349073066833"/8
>>EOF
|
