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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
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 18:01:51 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="-79.828892035192"/8
#> DFT_ENERGY="-10.598891907125"/6
#> NQ_DENSITY="17.999993247665"/8
#> MLTPL__0="-0.000000000001"/5
#> MLTPL__1[0]="-0.000000000166"/5
#> MLTPL__1[1]="0.000000029167"/5
#> MLTPL__1[2]="-0.000000084621"/5
#> MLTPL__2[0]="0.215361973636"/5
#> MLTPL__2[1]="-0.000000014393"/5
#> MLTPL__2[2]="-0.094407506308"/5
#> MLTPL__2[3]="0.228643719556"/5
#> MLTPL__2[4]="0.000001553763"/5
#> MLTPL__2[5]="-0.444005693192"/5
#>> 4
#> GRAD[0]="-0.000686229364"/6
#> GRAD[1]="-0.000000007763"/6
#> GRAD[2]="-0.004894678717"/6
#> GRAD[3]="0.000686240364"/6
#> GRAD[4]="-0.000000021409"/6
#> GRAD[5]="0.004894615837"/6
#> GRAD[6]="0.006275816946"/6
#> GRAD[7]="0.000000003974"/6
#> GRAD[8]="0.002011484156"/6
#> GRAD[9]="-0.002546841222"/6
#> GRAD[10]="0.005158182902"/6
#> GRAD[11]="0.003253914492"/6
#> GRAD[12]="-0.002546851461"/6
#> GRAD[13]="-0.005158183128"/6
#> GRAD[14]="0.003253882779"/6
#> GRAD[15]="-0.006275728151"/6
#> GRAD[16]="0.000000007440"/6
#> GRAD[17]="-0.002011483727"/6
#> GRAD[18]="0.002546800834"/6
#> GRAD[19]="0.005158099662"/6
#> GRAD[20]="-0.003253849279"/6
#> GRAD[21]="0.002546792053"/6
#> GRAD[22]="-0.005158081677"/6
#> GRAD[23]="-0.003253885539"/6
>>EOF
|
