***, T_dim_stack3_2_NEW
 memory,6400,m
 file,2,T_dim_stack3_2_NEW.wfu,new;


gdirect
!geomtyp=xyz
gprint,basis,orbital,civector;

 geometry={Angstroms; 
30   

N       -0.535700819      0.459418283      3.114566439
C        0.136089201      1.381623254      2.349695239
N        0.979258870      0.834591372      1.431214643
C        1.098542858     -0.535072428      1.224540235
C        0.420019783     -1.439956575      1.960458750
C       -0.480346387     -0.924131729      3.007896259
O       -1.149498669     -1.631208358      3.744342838
O       -0.019236169      2.560320541      2.481884658
C        0.529229646     -2.928558336      1.785507115
H       -1.153889778      0.839201113      3.803849941
H        1.460427710      1.472566558      0.831607909
H        1.788248064     -0.818682893      0.445700377
H       -0.443941918     -3.364085876      1.556693582
H        0.885774863     -3.399349099      2.702264251
H        1.218344793     -3.174286306      0.977548034
C       -0.604000522      1.324756616     -1.837988612
C        0.767735203      0.823465021     -1.978695215
N        0.885163329     -0.406658070     -2.614371425
C       -0.124281239     -1.212668266     -3.088406675
N       -1.370218508     -0.693897479     -2.891686783
C       -1.600522195      0.540879003     -2.308440616
O        1.755395153      1.398682216     -1.584361602
O        0.081152091     -2.263388768     -3.614368944
C       -0.827681417      2.696292004     -1.257432091
H        1.813423100     -0.755994622     -2.755557057
H       -2.127647895     -1.249710509     -3.227457217
H       -2.637966512      0.834543608     -2.256432394
H       -0.507369296      2.761678338     -0.218636547
H       -1.885591169      2.957319375     -1.300626429
H       -0.268261893      3.443785719     -1.821975725
}



basis={
!
! HYDROGEN       (4s,1p) -> [2s,1p]
! HYDROGEN       (4s,1p) -> [2s,1p]
s, H , 13.0100000, 1.9620000, 0.4446000, 0.1220000
c, 1.3, 0.0196850, 0.1379770, 0.4781480
c, 4.4, 1
p, H , 0.7270000
c, 1.1, 1
! CARBON       (9s,4p,1d) -> [3s,2p,1d]
! CARBON       (9s,4p,1d) -> [3s,2p,1d]
s, C , 6665.0000000, 1000.0000000, 228.0000000, 64.7100000, 21.0600000, 7.4950000, 2.7970000, 0.5215000, 6665.0000000, 1000.0000000, 228.0000000, 64.7100000, 21.0600000, 7.4950000, 2.7970000, 0.5215000, 0.1596000
c, 1.8, 0.0006920, 0.0053290, 0.0270770, 0.1017180, 0.2747400, 0.4485640, 0.2850740, 0.0152040
c, 9.16, -0.0001460, -0.0011540, -0.0057250, -0.0233120, -0.0639550, -0.1499810, -0.1272620, 0.5445290
c, 17.17, 1
p, C , 9.4390000, 2.0020000, 0.5456000, 0.1517000
c, 1.3, 0.0381090, 0.2094800, 0.5085570
c, 4.4, 1
d, C , 0.5500000
c, 1.1, 1
! NITROGEN       (9s,4p,1d) -> [3s,2p,1d]
! NITROGEN       (9s,4p,1d) -> [3s,2p,1d]
s, N , 9046.0000000, 1357.0000000, 309.3000000, 87.7300000, 28.5600000, 10.2100000, 3.8380000, 0.7466000, 9046.0000000, 1357.0000000, 309.3000000, 87.7300000, 28.5600000, 10.2100000, 3.8380000, 0.7466000, 0.2248000
c, 1.8, 0.0007000, 0.0053890, 0.0274060, 0.1032070, 0.2787230, 0.4485400, 0.2782380, 0.0154400
c, 9.16, -0.0001530, -0.0012080, -0.0059920, -0.0245440, -0.0674590, -0.1580780, -0.1218310, 0.5490030
c, 17.17, 1
p, N , 13.5500000, 2.9170000, 0.7973000, 0.2185000
c, 1.3, 0.0399190, 0.2171690, 0.5103190
c, 4.4, 1
d, N , 0.8170000
c, 1.1, 1
! OXYGEN       (9s,4p,1d) -> [3s,2p,1d]
! OXYGEN       (9s,4p,1d) -> [3s,2p,1d]
s, O , 11720.0000000, 1759.0000000, 400.8000000, 113.7000000, 37.0300000, 13.2700000, 5.0250000, 1.0130000, 11720.0000000, 1759.0000000, 400.8000000, 113.7000000, 37.0300000, 13.2700000, 5.0250000, 1.0130000, 0.3023000
c, 1.8, 0.0007100, 0.0054700, 0.0278370, 0.1048000, 0.2830620, 0.4487190, 0.2709520, 0.0154580
c, 9.16, -0.0001600, -0.0012630, -0.0062670, -0.0257160, -0.0709240, -0.1654110, -0.1169550, 0.5573680
c, 17.17, 1
p, O , 17.7000000, 3.8540000, 1.0460000, 0.2753000
c, 1.3, 0.0430180, 0.2289130, 0.5087280
c, 4.4, 1
d, O , 1.1850000
c, 1.1, 1
}


{hf;wf,132,1,0}


 {multi;
 closed,59;
 occ,73;
 wf,132,1,0;
 state,4;
 !orbital,2140.2;
 }

put,molden,T_dim_stack3_2_NEW.molden;

 {multi;
 cpmcscf,grad,1.1,record=5100.1;
 closed,59;
 occ,73;
 wf,132,1,0;
 state,4;
 !orbital,2140.2;
 }

{force;samc,5100.1;}

{optg,maxit=100,startcmd=multi;           !inactive,B15;}
 constraint
 stre,4,16,4.0
END}

put,molden,T_dim_stack3_2_opt_NEW.molden;

{multi;cpmcscf,hess,accu=1.d-5}
frequencies 

! {rs2c,shift=0.5,maxiti=300,nocheck;
! closed,60;
! occ,72;
! wf,132,1,0;
! state,1,1;
! !orbital,2142.2,ignore_error;
! }


! {rs2c,shift=0.5,maxiti=300,nocheck;
! closed,60;
! occ,72;
! wf,132,1,0;
! state,2,1;
! !orbital,2142.2,ignore_error;
! }

! {rs2c,shift=0.5,maxiti=300,nocheck;
! closed,60;
! occ,72;
! wf,132,1,0;
! state,3,1;
! !orbital,2142.2,ignore_error;
! }

! {rs2c,shift=0.5,maxiti=300,nocheck;
! closed,60;
! occ,72;
! wf,132,1,0;
! state,4,1;
! !orbital,2142.2,ignore_error;
! }


 exit
 ---;