***, T_dim_ci_2_bs
 memory,4590,m
 file,2,T_dim_ci_2_bs.wfu,new;


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

 geometry={Angstroms;       
   30

n      -2.138398230     -1.088028541     -0.101627607
c      -2.088469347     -1.094067896      1.260299441
n      -0.803745235     -1.142686820      1.787730247
c       0.320820123     -0.975673558      1.038454107
c       0.270461417     -1.291698220     -0.383274088
c      -1.066568938     -1.381317648     -0.961455490
o      -1.308390089     -1.688965340     -2.119862689
o      -3.042357283     -1.061094079      1.969009187
c       1.314331131     -2.199214689     -0.997740249
h       1.242612307     -1.148103890      1.569829736
h      -3.056773235     -1.131840914     -0.497931114
h      -0.773596003     -0.991562403      2.775977771
c       0.992026981      0.865651907     -0.174614681
c       0.235080658      1.383748293     -1.354726003
n      -0.947395136      2.025849608     -1.062375845
c      -1.481204261      2.279072299      0.189556700
n      -0.728162185      1.848330383      1.231914583
c       0.545436753      1.224127000      1.136066748
o       0.650989689      1.298421542     -2.497323100
o      -2.533816627      2.829016317      0.311606483
h      -1.489077770      2.361620021     -1.833869037
c       2.470091124      0.715149001     -0.402727204
h       1.284221581      1.553288547      1.856458922
h      -1.147516390      1.996655342      2.125437007
h       1.425312083     -1.977273753     -2.058529751
h       1.032840146     -3.253964099     -0.913014428
h       2.285818600     -2.078725291     -0.519155034
h       2.682079740      0.207275044     -1.336984799
h       2.954633276      0.196022400      0.423297082
h       2.898715120      1.719989437     -0.460426897
}




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;}
 



 {casscf;
 cpmcscf,grad,1.1,record=5100.1;
 cpmcscf,grad,2.1,record=5101.1;
 cpmcscf,nacm,1.1,2.1,record=5102.1;
 closed,60;
 occ,72;
 wf,132,1,0;
 state,2;
 }
 

 {force;samc,5100.1;conical,6100.1;}
 {force;samc,5101.1;conical,6100.1;}
 {force;samc,5102.1;conical,6100.1;}


put,molden,T_dim_ci_2_bs.molden;

 exit
 ---;