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&Seward &End
NoCD
Title
Ethane DFT test job
Basis Set
C.cc-pVDZ....
C1 -0.2003259123 0.0000035750 -1.4269296645
C2 0.2003259152 -0.0000036219 1.4269296891
End of Basis
Basis Set
H.cc-pVDZ....
H11 -2.2104549009 0.0000059687 -1.9008373239
H12 0.6485856097 -1.6668156152 -2.3021358629
H13 0.6485871698 1.6668264232 -2.3021274863
H21 2.2104552029 -0.0000054231 1.9008370916
H22 -0.6485871175 -1.6668267218 2.3021277122
H23 -0.6485859986 1.6668159265 2.3021355766
End of Basis
Grid Input
NoRo
RQUAD
LOG3
Crowding
5.0
end of Grid input
End of Input
&SCF &End
Occupied
9
Core
End of Input
&SCF &End
Occupied
9
KSDFT
SVWN
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="42.253295113135"/12
#> SEWARD_MLTPL1X="-0.200325912300"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-38.251767813463"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-79.234944650723"/8
#> MLTPL__0="-0.000000000001"/5
#> MLTPL__1[0]="-0.000000000419"/5
#> MLTPL__1[1]="0.000000022487"/5
#> MLTPL__1[2]="-0.000000094813"/5
#> MLTPL__2[0]="0.251329830461"/5
#> MLTPL__2[1]="0.000000008524"/5
#> MLTPL__2[2]="-0.110177286072"/5
#> MLTPL__2[3]="0.266833462738"/5
#> MLTPL__2[4]="0.000001830835"/5
#> MLTPL__2[5]="-0.518163293199"/5
#>> 3
#> SCF_ITER="8"/8
#> E_SCF="-79.374466850914"/8
#> DFT_ENERGY="-12.611842533957"/6
#> NQ_DENSITY="17.999993870319"/8
#> MLTPL__0="-0.000000000001"/5
#> MLTPL__1[0]="-0.000000001925"/5
#> MLTPL__1[1]="0.000000043731"/5
#> MLTPL__1[2]="-0.000000085791"/5
#> MLTPL__2[0]="0.196128219807"/5
#> MLTPL__2[1]="-0.000000053242"/5
#> MLTPL__2[2]="-0.085928592275"/5
#> MLTPL__2[3]="0.208185423352"/5
#> MLTPL__2[4]="0.000001377813"/5
#> MLTPL__2[5]="-0.404313643160"/5
#>> 4
#> GRAD[0]="-0.002641214393"/6
#> GRAD[1]="0.000000028688"/6
#> GRAD[2]="-0.018785838150"/6
#> GRAD[3]="0.002641225030"/6
#> GRAD[4]="-0.000000055024"/6
#> GRAD[5]="0.018785768336"/6
#> GRAD[6]="0.010394322986"/6
#> GRAD[7]="-0.000000002105"/6
#> GRAD[8]="0.003005364897"/6
#> GRAD[9]="-0.004280545887"/6
#> GRAD[10]="0.008570950942"/6
#> GRAD[11]="0.005067214554"/6
#> GRAD[12]="-0.004280558064"/6
#> GRAD[13]="-0.008570958542"/6
#> GRAD[14]="0.005067165565"/6
#> GRAD[15]="-0.010394234605"/6
#> GRAD[16]="0.000000010953"/6
#> GRAD[17]="-0.003005361836"/6
#> GRAD[18]="0.004280507935"/6
#> GRAD[19]="0.008570875139"/6
#> GRAD[20]="-0.005067131104"/6
#> GRAD[21]="0.004280496998"/6
#> GRAD[22]="-0.008570850051"/6
#> GRAD[23]="-0.005067182261"/6
>>EOF
|
