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&Seward &End
NoCD
Title
Ethane DFT test job
Symmetry
y xz
Basis Set
C.cc-pVDZ....
C1 -0.2003259123 0.0000000000 -1.4269296645
End of Basis
Basis Set
H.cc-pVDZ....
H11 -2.2104549009 0.0000000000 -1.9008373239
H12 0.6485856097 -1.6668156152 -2.3021358629
End of Basis
Grid Input
Fixed Grid
NoRo
RQUAD
LOG3
Crowding
5.0
End of Grid Input
End of Input
&SCF &End
Core
End of Input
&SCF &End
KSDFT
B3LYP
End of Input
&Alaska &End
Show
End of input
>>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 18:32:27 2020
*
#>> 1
#> POTNUC="42.253312780109"/12
#> SEWARD_MLTPL1X="-0.200325912300"/5
#> SEWARD_KINETIC="16.052166078810"/5
#> SEWARD_ATTRACT="-38.249817530921"/5
#>> 2
#> SCF_ITER="13"/8
#> E_SCF="-79.234944650702"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.251322375457"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.110186508490"/5
#> MLTPL__2[3]="0.266807018785"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.518129394242"/5
#>> 3
#> SCF_ITER="8"/8
#> E_SCF="-79.828891965129"/8
#> DFT_ENERGY="-10.598893684900"/6
#> NQ_DENSITY="17.999993247557"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.215358203778"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.094416809125"/5
#> MLTPL__2[3]="0.228621656502"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.443979860281"/5
#>> 4
#> GRAD[0]="-0.000653401586"/6
#> GRAD[1]="-0.004869962641"/6
#> GRAD[2]="0.006270745897"/6
#> GRAD[3]="0.002001207939"/6
#> GRAD[4]="-0.002550212661"/6
#> GRAD[5]="0.005156998272"/6
#> GRAD[6]="0.003251679267"/6
>>EOF
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