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|
*-------------------------------------------------------------------------------
* Molecule: H2O
* Basis: ano-l 3s2p1d/2s1p
* Symmetry: C1
* Features tested: SS-CASPT2 analytic gradients
* Responsible person: Stefano Battaglia
* Comments: Use SS-CASSCF ref. wf, no frozen orbitals, RICD
*-------------------------------------------------------------------------------
*-------------------------------------------------------------------------------
* Analytic gradient with real shift
*-------------------------------------------------------------------------------
&GATEWAY
coord = 3
bohr
H 1.452968 0.000000 -0.974048
H -1.452968 0.000000 -0.974048
O 0.000000 0.000000 0.161686
basis = ano-l-vdzp
group = nosym
ricd
&SEWARD
>> copy guess.RasOrb .
&RASSCF
file = guess.RasOrb
thrs = 1.0d-09, 1.0d-05, 1.0d-05
ciRoot = 1 1 1
nActEl = 8
inactive = 1
ras2 = 6
spin = 1
&CASPT2
frozen = 0
convergence = 1.0d-07
ipea = 0.0
shift = 0.5
grdt
&ALASKA
>> rm $Project.Grads
*-------------------------------------------------------------------------------
* Full geometry optimization without shifts
*-------------------------------------------------------------------------------
&GATEWAY
coord = 3
bohr
H 1.452968 0.000000 -0.974048
H -1.452968 0.000000 -0.974048
O 0.000000 0.000000 0.161686
basis = ano-l-vdzp
group = nosym
ricd
>>>>>>>>>>>>>>>>>>> do while <<<<<<<<<<<<<<<<<<<<
&SEWARD
&RASSCF
file = $Project.RasOrb
thrs = 1.0d-09, 1.0d-05, 1.0d-05
ciRoot = 1 1 1
nActEl = 8
inactive = 1
ras2 = 6
spin = 1
&CASPT2
frozen = 0
convergence = 1.0d-07
ipea = 0.0
&SLAPAF
>>>>>>>>>>>>>>>>>>>> end do <<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------
* End of Input
*-------------------------------------------------------------------------------
>>FILE guess.RasOrb
#INPORB 2.2
#INFO
* RASSCF average (pseudo-natural) orbitals
0 1 0
24
24
*BC:HOST schrodinger PID 37825 DATE Wed May 11 16:44:31 2022
#EXTRAS
* ACTIVE TWO-EL ENERGY
0.173426328436E+02
#ORB
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1.11252572647184E+00 7.03229249260281E-17 7.58196870290123E-17 8.44937528250603E-17
* ORBITAL 1 21
-1.71603916697607E-16 5.98234104339124E-17 -7.07116551088426E-18 -6.51560825907147E-01 -2.65904833805679E-17
-7.96693574946979E-17 -5.40200751014072E-17 -6.64252427219996E-17 6.51560828905035E-01 -9.82837193901334E-18
2.31597620231990E-17 1.66932086339444E-16 1.66167549723833E-17 8.77351803688658E-17 1.49034268777226E-17
-1.36468331905969E-09 -1.14570263329076E-09 -8.36677354210167E-17 -8.35507886421551E-17 1.17248867108284E+00
2.21884806034375E-09 -1.14517801715241E-17 -6.26165301397216E-18 1.13687747774929E-16
* ORBITAL 1 22
-1.72596969139132E+00 -3.13771312073397E-01 6.64672078705629E-01 1.13721994830160E-17 1.59091776589413E-01
-1.72596969075701E+00 -3.13771311453348E-01 -6.64672078575441E-01 -1.03913087689320E-16 1.59091777157242E-01
3.19090202867768E-01 2.28093083998214E+00 1.93322124310427E+00 4.33166284125496E-10 4.68085495361950E-10
3.68014540622739E-17 3.84729515323473E-17 -1.25834683305044E+00 -1.01153190880506E+00 -1.40083292787657E-17
-1.00635982594890E-16 1.04516581283335E+00 -1.64318112092886E-10 4.46602257106118E-01
* ORBITAL 1 23
-1.71828818598999E+00 -3.00680964967679E-01 2.38548480433277E-01 -2.03918185473663E-17 -8.25295309999895E-01
-1.71828818605845E+00 -3.00680964787318E-01 -2.38548479814646E-01 -8.21572738455820E-17 -8.25295310245506E-01
3.80001225732051E-01 2.56267815322363E+00 1.83475430669128E+00 -1.16776865228262E-10 7.12290798727974E-11
4.83271363232017E-17 -1.60650882430693E-17 -6.26967440293854E-01 -2.36323695216473E-01 -8.16350282168433E-17
-3.72983434911814E-17 -6.18759458163118E-01 -1.27765446065699E-10 1.12486489282984E+00
* ORBITAL 1 24
-3.65870489620176E+00 -1.40694257198323E+00 8.76094729113946E-01 1.25743041706014E-17 -7.00023441684258E-01
3.65870489914550E+00 1.40694257234663E+00 8.76094729391818E-01 3.30255787858595E-18 7.00023442237870E-01
-4.24850799758690E-10 -2.42572754582829E-09 -1.33345230878923E-09 2.30371990009785E+00 1.79005694815960E+00
-2.06930004823620E-19 -7.17354080529599E-17 8.04917857774267E-10 3.19729713082021E-10 -8.29982396065179E-19
5.94919317902992E-17 -1.57016410343284E-10 -1.57022222840766E+00 -2.29571620316047E-10
#OCC
* OCCUPATION NUMBERS
2.00000000000000E+00 1.99903581834880E+00 1.97670136512096E+00 1.97759049870998E+00 1.99939318955174E+00
2.35989230496021E-02 2.36802052189174E-02 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
2.0000 1.9990 1.9767 1.9776 1.9994 0.0236 0.0237 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
#ONE
* ONE ELECTRON ENERGIES
-2.0461E+01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 1.6714E-01 3.7343E-01 6.1520E-01
6.2413E-01 6.8497E-01 9.1942E-01 1.0558E+00 1.2197E+00 1.4479E+00 1.6862E+00 2.0166E+00 2.0930E+00 2.7535E+00
2.8722E+00 2.9958E+00 3.3847E+00 3.9684E+00
#INDEX
* 1234567890
0 i222222sss
1 ssssssssss
2 ssss
>>EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-98-g1dffea5a8
* Linux schrodinger 5.17.1-3-MANJARO #1 SMP PREEMPT Thu Mar 31 12:27:24 UTC 2022 x86_64 GNU/Linux
* Wed May 11 17:46:40 2022
*
#>> 1
#> POTNUC="9.020055877500"/12
#>> 2
#> POTNUC="9.020055877500"/12
#> SEWARD_MLTPL1X="1.452968000000"/5
#> SEWARD_KINETIC="0.611297418796"/5
#> SEWARD_ATTRACT="-5.538706805573"/5
#>> 3
#> RASSCF_ITER="8"/8
#> E_RASSCF="-76.106968788713"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000000"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.735071474333"/2
#> MLTPL__2[0]="1.968381770632"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="-0.000000000000"/2
#> MLTPL__2[3]="-1.867779070122"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.100602700510"/2
#>> 4
#> E_CASPT2="-76.260474617591"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000000"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.732216901645"/2
#> MLTPL__2[0]="1.983714833951"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="-0.000000000000"/2
#> MLTPL__2[3]="-1.882707121255"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.101007712697"/2
#>> 5
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000054"/2
#> MLTPL__1[1]="0.000000000136"/2
#> MLTPL__1[2]="-0.768645350233"/2
#> MLTPL__2[0]="2.051902878652"/2
#> MLTPL__2[1]="0.000000000303"/2
#> MLTPL__2[2]="-0.000000000189"/2
#> MLTPL__2[3]="-1.974288331940"/2
#> MLTPL__2[4]="-0.000000000212"/2
#> MLTPL__2[5]="-0.077614546712"/2
#>> 6
#> GRAD[0]="0.002318227114"/6
#> GRAD[1]="0.000000000070"/6
#> GRAD[2]="-0.002398999816"/6
#> GRAD[3]="-0.002318226868"/6
#> GRAD[4]="-0.000000000022"/6
#> GRAD[5]="-0.002398999717"/6
#> GRAD[6]="-0.000000000246"/6
#> GRAD[7]="-0.000000000048"/6
#> GRAD[8]="0.004797999533"/6
#>> 7
#>> 8
#> POTNUC="9.020055877500"/12
#>> 9
#> POTNUC="9.020055877500"/6
#> SEWARD_MLTPL1X="1.452968000000"/5
#> SEWARD_KINETIC="0.611297418796"/5
#> SEWARD_ATTRACT="-5.538706805573"/5
#>> 10
#> RASSCF_ITER="4"/8
#> E_RASSCF="-76.106968788714"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000000"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.735071751639"/2
#> MLTPL__2[0]="1.968381843934"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="-0.000000000000"/2
#> MLTPL__2[3]="-1.867780664272"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.100601179662"/2
#>> 11
#> E_CASPT2="-76.263032173685"/4
#> MLTPL__0="-0.000000000105"/2
#> MLTPL__1[0]="0.000000000000"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.731769146002"/2
#> MLTPL__2[0]="1.985062659428"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="-0.000000000000"/2
#> MLTPL__2[3]="-1.884094741897"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.100967917531"/2
#>> 12
#> MLTPL__0="-0.000000000105"/2
#> MLTPL__1[0]="-0.000000000183"/2
#> MLTPL__1[1]="0.000000000888"/2
#> MLTPL__1[2]="-0.769519747142"/2
#> MLTPL__2[0]="2.054699519452"/2
#> MLTPL__2[1]="0.000000000496"/2
#> MLTPL__2[2]="0.000000000142"/2
#> MLTPL__2[3]="-1.978406674034"/2
#> MLTPL__2[4]="-0.000000001610"/2
#> MLTPL__2[5]="-0.076292845418"/2
#>> 13
#> GRAD[0]="0.001794276366"/6
#> GRAD[1]="0.000000000284"/6
#> GRAD[2]="-0.002121477105"/6
#> GRAD[3]="-0.001794276202"/6
#> GRAD[4]="0.000000000152"/6
#> GRAD[5]="-0.002121477035"/6
#> GRAD[6]="-0.000000000164"/6
#> GRAD[7]="-0.000000000436"/6
#> GRAD[8]="0.004242954140"/6
#>> 14
#>> 15
#>> 16
#>> 18
#> POTNUC="9.039311765177"/6
#> SEWARD_MLTPL1X="1.452435476439"/5
#> SEWARD_KINETIC="0.611297418796"/5
#> SEWARD_ATTRACT="-5.546124366720"/5
#>> 19
#> RASSCF_ITER="8"/8
#> E_RASSCF="-76.106966071413"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000076"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.732871671343"/2
#> MLTPL__2[0]="1.975593617787"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.000000000160"/2
#> MLTPL__2[3]="-1.864147902986"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.111445714800"/2
#>> 20
#> E_CASPT2="-76.263050174341"/4
#> MLTPL__0="-0.000000000110"/2
#> MLTPL__1[0]="-0.000000000074"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.729636101336"/2
#> MLTPL__2[0]="1.992279584824"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.000000000158"/2
#> MLTPL__2[3]="-1.880458785641"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.111820799183"/2
#>> 21
#> MLTPL__0="-0.000000000110"/2
#> MLTPL__1[0]="-0.000000000550"/2
#> MLTPL__1[1]="-0.000000000376"/2
#> MLTPL__1[2]="-0.767149217063"/2
#> MLTPL__2[0]="2.061691086639"/2
#> MLTPL__2[1]="-0.000000001570"/2
#> MLTPL__2[2]="0.000000001289"/2
#> MLTPL__2[3]="-1.974137537613"/2
#> MLTPL__2[4]="0.000000000756"/2
#> MLTPL__2[5]="-0.087553549027"/2
#>> 22
#> GRAD[0]="0.000439581523"/6
#> GRAD[1]="-0.000000000320"/6
#> GRAD[2]="-0.000709996038"/6
#> GRAD[3]="-0.000439581409"/6
#> GRAD[4]="0.000000000098"/6
#> GRAD[5]="-0.000709996141"/6
#> GRAD[6]="-0.000000000115"/6
#> GRAD[7]="0.000000000222"/6
#> GRAD[8]="0.001419992178"/6
#>> 23
#>> 24
#>> 25
#>> 27
#> POTNUC="9.047472189155"/6
#> SEWARD_MLTPL1X="1.453019137337"/5
#> SEWARD_KINETIC="0.611297418796"/5
#> SEWARD_ATTRACT="-5.549155950754"/5
#>> 28
#> RASSCF_ITER="6"/8
#> E_RASSCF="-76.106952622229"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000130"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.731443782169"/2
#> MLTPL__2[0]="1.982532453225"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.000000000275"/2
#> MLTPL__2[3]="-1.862917085842"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.119615367383"/2
#>> 29
#> E_CASPT2="-76.263052573162"/4
#> MLTPL__0="-0.000000000112"/2
#> MLTPL__1[0]="-0.000000000127"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.728243997196"/2
#> MLTPL__2[0]="1.999217394132"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.000000000271"/2
#> MLTPL__2[3]="-1.879230518614"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.119986875519"/2
#>> 30
#> MLTPL__0="-0.000000000112"/2
#> MLTPL__1[0]="-0.000000000431"/2
#> MLTPL__1[1]="0.000000001433"/2
#> MLTPL__1[2]="-0.765637132804"/2
#> MLTPL__2[0]="2.068622853904"/2
#> MLTPL__2[1]="0.000000001481"/2
#> MLTPL__2[2]="0.000000001108"/2
#> MLTPL__2[3]="-1.972635979384"/2
#> MLTPL__2[4]="-0.000000002694"/2
#> MLTPL__2[5]="-0.095986874520"/2
#>> 31
#> GRAD[0]="-0.000042416213"/6
#> GRAD[1]="0.000000000583"/6
#> GRAD[2]="-0.000023943360"/6
#> GRAD[3]="0.000042416022"/6
#> GRAD[4]="0.000000000175"/6
#> GRAD[5]="-0.000023943567"/6
#> GRAD[6]="0.000000000191"/6
#> GRAD[7]="-0.000000000759"/6
#> GRAD[8]="0.000047886926"/6
#>> 32
#>> 33
#> GEO_ITER="3"/8
#> POTNUC="9.047480460605"/6
#> SEWARD_MLTPL1X="1.453264593220"/5
#> SEWARD_KINETIC="0.611297418796"/5
#> SEWARD_ATTRACT="-5.549126270766"/5
#> RASSCF_ITER="4"/8
#> E_RASSCF="-76.106950458704"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000023"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.731293127253"/2
#> MLTPL__2[0]="1.983709461991"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.000000000051"/2
#> MLTPL__2[3]="-1.863012381607"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.120697080385"/2
#> E_CASPT2="-76.263052649159"/4
#>> 34
#>> 35
>>EOF
|
