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*-------------------------------------------------------------------------------
* Molecule:H2O
* Basis:cc-pVDZ
* Symmetry: With symmetry
* Features tested: SEW,DFT,ALASKA,Numerical_Gradient,SlapAf
* Responsible person: J.W. Krogh 060303
* Comments: Test of geometry optimization using numerical gradients and DFT
*-------------------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Title
The integrals Generated: Thu Feb 16 16:00:33 2006
Symmetry
X Y
Basis Set
H.cc-pVDZ.Dunning.4s1p.2s1p..
H1 0.0000000000 1.5925423006 1.6830323005
End of Basis Set
Basis Set
O.cc-pVDZ.Dunning.9s4p1d.3s2p1d.
O1 0.0000000000 0.0000000000 0.1272173990
End of Basis Set
NoCD
End of Input
****************************************
&SCF &End
Title
The SCF part
Charge
0
KSDFT
B3LYP5
End of Input
****************************************
&Alaska &End
Numerical
Delta
0.005
End of Input
*-------------------------------------------------------------------------------
&SLAPAF &END
Iterations
10
MaxStep
0.5
End of input
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
****************************************
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.06-201-g23546b3e6
* Linux lucifer 5.15.0-46-generic #49~20.04.1-Ubuntu SMP Thu Aug 4 19:15:44 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Wed Sep 14 20:44:49 2022
*
#>> 1
#> POTNUC="7.500529624373"/6
#> SEWARD_MLTPL1X="0.788431667754"/5
#> SEWARD_KINETIC="0.516840303497"/5
#> SEWARD_ATTRACT="-6.370334685861"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-76.333380785089"/8
#> DFT_ENERGY="-7.402221781787"/6
#> NQ_DENSITY="10.000001693793"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.831199055456"/5
#> MLTPL__2[0]="-1.842653826277"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.245255605254"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.597398221023"/5
#>> 3
#> GRAD[0]="0.0"/6
#> GRAD[1]="0.066487817000"/6
#> GRAD[2]="0.072411935423"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="-0.144823870846"/6
#>> 4
#>> 5
#>> 7
#> POTNUC="8.385504561393"/6
#> SEWARD_MLTPL1X="0.810867258379"/5
#> SEWARD_KINETIC="0.525525821844"/5
#> SEWARD_ATTRACT="-7.073773513047"/5
#>> 8
#> SCF_ITER="9"/8
#> E_SCF="-76.373246638365"/8
#> DFT_ENERGY="-7.474658843286"/6
#> NQ_DENSITY="10.000000145327"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.798291888843"/5
#> MLTPL__2[0]="-1.627698895017"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.392154688830"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.235544206188"/5
#>> 9
#> GRAD[0]="0.0"/6
#> GRAD[1]="0.041301245158"/6
#> GRAD[2]="0.040491947458"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="-0.080983894915"/6
#>> 10
#>> 11
#>> 13
#> POTNUC="9.243422430831"/6
#> SEWARD_MLTPL1X="0.844880999122"/5
#> SEWARD_KINETIC="0.540327902126"/5
#> SEWARD_ATTRACT="-7.838233549489"/5
#>> 14
#> SCF_ITER="8"/8
#> E_SCF="-76.382396388056"/8
#> DFT_ENERGY="-7.543311814596"/6
#> NQ_DENSITY="9.999999333739"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.781479052460"/5
#> MLTPL__2[0]="-1.430202991101"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.278237180767"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.151965810334"/5
#>> 15
#> GRAD[0]="0.0"/6
#> GRAD[1]="-0.019318144982"/6
#> GRAD[2]="-0.005409966410"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="0.010819932820"/6
#>> 16
#>> 17
#>> 19
#> POTNUC="9.085718301508"/6
#> SEWARD_MLTPL1X="0.829387362341"/5
#> SEWARD_KINETIC="0.533348460662"/5
#> SEWARD_ATTRACT="-7.618449456366"/5
#>> 20
#> SCF_ITER="8"/8
#> E_SCF="-76.383451293378"/8
#> DFT_ENERGY="-7.531485626084"/6
#> NQ_DENSITY="9.999998944222"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.767917653717"/5
#> MLTPL__2[0]="-1.480167646386"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.441469762089"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.038697884296"/5
#>> 21
#> GRAD[0]="0.0"/6
#> GRAD[1]="-0.001201658027"/6
#> GRAD[2]="0.001284428029"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="-0.002568856057"/6
#>> 22
#>> 23
#>> 25
#> POTNUC="9.087553249881"/6
#> SEWARD_MLTPL1X="0.826640561236"/5
#> SEWARD_KINETIC="0.532151981536"/5
#> SEWARD_ATTRACT="-7.594970475014"/5
#>> 26
#> SCF_ITER="7"/8
#> E_SCF="-76.383482277314"/8
#> DFT_ENERGY="-7.531846825420"/6
#> NQ_DENSITY="9.999998918820"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.762228755225"/5
#> MLTPL__2[0]="-1.485199162997"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.486770999620"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.001571836623"/5
#>> 27
#> GRAD[0]="0.0"/6
#> GRAD[1]="0.000033989026"/6
#> GRAD[2]="0.000039342952"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="-0.000078685904"/6
#>> 28
#>> 29
#> GEO_ITER="5"/8
#> POTNUC="9.088047834225"/6
#> SEWARD_MLTPL1X="0.826639895778"/5
#> SEWARD_KINETIC="0.532151693182"/5
#> SEWARD_ATTRACT="-7.595226013204"/5
#> SCF_ITER="4"/8
#> E_SCF="-76.383482285411"/8
#> DFT_ENERGY="-7.531888427237"/6
#> NQ_DENSITY="9.999998919691"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.762175440709"/5
#> MLTPL__2[0]="-1.485126509430"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.487011942630"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.001885433199"/5
#>> 30
>>EOF
|
