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|
*-------------------------------------------------------------------------------
* Molecule: ethene (C2H4)
* Basis: cc-pVDZ
* Symmetry: C1
* Features tested: CD-UHF gradients
* Responsible person: R. Lindh 210419
* Comments:
*-------------------------------------------------------------------------------
>>> export MOLCAS_NOCHECK=GRAD
&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
&SCF
UHF
Charge=1
Thres=1.0d-10, 1.0d-4, 1.5d-4, 0.2D-4
&Alaska
&Slapaf
>> End Do
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.06-345-gc88cad044
* Linux lucifer 5.15.0-52-generic #58~20.04.1-Ubuntu SMP Thu Oct 13 13:09:46 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Tue Nov 1 22:37:54 2022
*
#>> 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
#> SCF_ITER="15"/8
#> E_SCF="-77.713398828139"/4
#> MLTPL__0="1"/2
#> MLTPL__1[0]="0.000000000065"/2
#> MLTPL__1[1]="0.000000000009"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="3.049115825955"/2
#> MLTPL__2[1]="0.000000000013"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.057594742335"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-2.991521083620"/2
#>> 4
#>> 5
#>> 7
#> POTNUC="32.658537129194"/6
#> SEWARD_MLTPL1X="1.310972648852"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-37.741851378882"/5
#>> 8
#> SCF_ITER="9"/8
#> E_SCF="-77.718222097618"/4
#> MLTPL__0="1"/2
#> MLTPL__1[0]="0.000000000182"/2
#> MLTPL__1[1]="0.000000000034"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="3.192124738635"/2
#> MLTPL__2[1]="-0.000000000081"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.043403231149"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-3.148721507486"/2
#>> 9
#>> 10
#>> 12
#> POTNUC="32.459495297251"/6
#> SEWARD_MLTPL1X="1.327306540960"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-37.711506672084"/5
#>> 13
#> SCF_ITER="8"/8
#> E_SCF="-77.718533002856"/4
#> MLTPL__0="1"/2
#> MLTPL__1[0]="0.000000000039"/2
#> MLTPL__1[1]="0.000000000028"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="3.152524066050"/2
#> MLTPL__2[1]="0.000000001149"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.043778323406"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-3.196302389456"/2
#>> 14
#>> 15
#>> 17
#> POTNUC="32.454137563968"/6
#> SEWARD_MLTPL1X="1.327154721144"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-37.711216370176"/5
#>> 18
#> SCF_ITER="5"/8
#> E_SCF="-77.718539331926"/4
#> MLTPL__0="1"/2
#> MLTPL__1[0]="0.000000000331"/2
#> MLTPL__1[1]="0.000000000014"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="3.185375001106"/2
#> MLTPL__2[1]="-0.000000000260"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.016472757194"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-3.201847758300"/2
#>> 19
#>> 20
#> GEO_ITER="4"/8
#> POTNUC="32.450898749089"/6
#> SEWARD_MLTPL1X="1.327244577843"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-37.710882303086"/5
#> SCF_ITER="4"/8
#> E_SCF="-77.718539436557"/4
#> MLTPL__0="1"/2
#> MLTPL__1[0]="-0.000000000255"/2
#> MLTPL__1[1]="0.000000000003"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="3.188650044135"/2
#> MLTPL__2[1]="0.000000000174"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.014732428624"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-3.203382472759"/2
#>> 21
>>EOF
|
