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


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

 geometry={Angstroms; 
 30

N       -2.330388713     -1.662045251     -0.157146637
C       -2.280459829     -1.668084607      1.204780411
N       -0.995735717     -1.716703531      1.732211217
C        0.128829641     -1.549690269      0.982935077
C        0.078470935     -1.865714931     -0.438793117
C       -1.258559421     -1.955334359     -1.016974520
O       -1.500380571     -2.262982051     -2.175381719
O       -3.234347766     -1.635110790      1.913490157
C        1.122340649     -2.773231400     -1.053259278
H        1.050621824     -1.722120601      1.514310706
H       -3.248763717     -1.705857625     -0.553450144
H       -0.965586485     -1.565579114      2.720458742
C,5,B1,4,A1,3,D1  
C        0.427071141      1.957765004     -1.299206973
N       -0.755404654      2.599866319     -1.006856815
C       -1.289213779      2.853089010      0.245075729
N       -0.536171703      2.422347094      1.287433613
C        0.737427235      1.798143711      1.191585778
O        0.842980171      1.872438253     -2.441804070
O       -2.341826144      3.403033028      0.367125513
H       -1.297087287      2.935636732     -1.778350007
C        2.662081606      1.289165712     -0.347208174
H        1.476212064      2.127305258      1.911977952
H       -0.955525907      2.570672053      2.180956037
H        1.233321600     -2.551290464     -2.114048781
H        0.840849664     -3.827980810     -0.968533458
H        2.093828118     -2.652742002     -0.574674064
H        2.874070222      0.781291755     -1.281465769
H        3.146623758      0.770039111      0.478816112
H        3.090705602      2.294006147     -0.404907868
}


B1=3.5
A1=72.252
D1=124.547



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,60;
 occ,72;
 wf,132,1,0;
 state,4;
 !orbital,2140.2;
 }

put,molden,T_dim_stack.molden;

 {multi;
 cpmcscf,grad,1.1,record=5100.1;
 closed,60;
 occ,72;
 wf,132,1,0;
 state,4;
 !orbital,2140.2;
 }

{force;samc,5100.1;}

{optg,maxit=300,startcmd=multi;inactive,B1;}


put,molden,T_dim_stack.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
 ---;