%chk=LO-IC3b-cis-trans.chk
%nprocshared=8
%mem=22GB
#p opt freq=noraman b97d3/gen pseudo=read nosymm

LO-IC3b-cis-trans

-1 1
 Al                -4.08745600    7.55349100   -0.85270900
 N                 -5.77639000    7.93399800    0.53309200
 O                 -3.76027900    9.35354300   -0.70153900
 O                 -3.46762100    6.28623400    0.31069900
 O                 -2.68645400    7.63970900   -1.92475100
 O                 -5.23398100    6.75297500   -2.01692800
 C                 -4.09122200   10.35586200    0.09548700
 C                 -3.14201900   11.37864900    0.36035000
 C                 -3.52829300   12.43351400    1.17880200
 C                 -4.81920100   12.52330300    1.74292800
 C                 -5.72198600   11.48705000    1.48476100
 C                 -5.37236200   10.41191300    0.66276400
 H                 -2.80947300   13.22698100    1.39478600
 H                 -6.72095900   11.52255000    1.92326600
 C                 -6.55184100    6.79529400   -2.17735100
 C                 -7.43256500    6.95718500   -1.09257000
 C                 -8.81405700    7.04620200   -1.31815300
 C                 -9.35388600    6.92982100   -2.60355000
 C                 -8.46368200    6.71651700   -3.67105400
 C                 -7.08033800    6.63146700   -3.49268600
 C                 -5.25175900    7.81141600    1.94092400
 H                 -9.47930700    7.17651800   -0.46252700
 H                 -8.86282100    6.61487400   -4.68083500
 C                 -3.97142500    5.70328500    1.40181600
 C                 -4.83238700    6.39971400    2.28408800
 C                 -5.31023100    5.78535100    3.44403100
 C                 -4.95751000    4.47596400    3.77829600
 C                 -4.14611100    3.77077300    2.86706600
 C                 -3.66827300    4.34945400    1.69024100
 C                 -6.34033600    9.30679900    0.33343900
 H                 -5.97229900    6.34438400    4.10749400
 H                 -3.88757900    2.73461700    3.07813500
 C                 -6.86989400    6.93523800    0.30565500
 H                 -6.44017200    5.95035900    0.51946200
 H                 -7.67140200    7.10963900    1.04167300
 H                 -7.24636700    9.40302900    0.94989300
 H                 -4.40172400    8.49996700    2.01769700
 H                 -6.01707700    8.15559700    2.64819800
 H                 -6.64725100    9.35252800   -0.71653100
 C                 -2.42686500    8.46449500   -2.81164600
 O                 -1.36294100    9.06637400   -3.05026700
 Al                 0.97688200    4.38995100    0.17085700
 N                  1.34934800    3.55057100    2.07033300
 O                  2.73871500    4.80430300   -0.03292500
 O                  0.32655900    2.77787300   -0.39774000
 O                  0.55533400    4.95154200   -1.63016900
 O                 -0.04600400    5.65479900    0.98911600
 C                  3.80171000    4.68242700    0.77791600
 C                  5.09953400    4.76274700    0.20320100
 C                  6.22032500    4.61839100    1.02241400
 C                  6.11788100    4.38849200    2.40554100
 C                  4.83390700    4.30666600    2.95366000
 C                  3.68220800    4.46084900    2.17065000
 H                  7.21075200    4.67794900    0.56593000
 H                  4.71689600    4.12032200    4.02311300
 C                 -0.58700000    5.81714800    2.21027000
 C                 -0.55968400    4.77905400    3.16687100
 C                 -1.18065800    4.95586000    4.40970200
 C                 -1.84291000    6.13981500    4.72952800
 C                 -1.81156300    7.18156700    3.78961200
 C                 -1.18441400    7.05822100    2.54968800
 C                  1.92549000    2.17095700    1.90961200
 H                 -1.16488700    4.13131300    5.12485200
 H                 -2.30198700    8.12695600    4.02888400
 C                  0.23864900    1.55992000    0.14399900
 C                  0.96352600    1.19009800    1.30094400
 C                  0.79657600   -0.08591100    1.85430500
 C                 -0.05486500   -1.02423900    1.27904200
 C                 -0.75188500   -0.65088700    0.11641400
 C                 -0.62531000    0.61442000   -0.45928800
 C                  2.31850600    4.41781000    2.80465500
 H                  1.35282500   -0.34076900    2.75862300
 H                 -1.42124600   -1.37269800   -0.35652300
 C                  0.06990100    3.45495600    2.83489100
 H                 -0.60908600    2.84761600    2.22747700
 H                  0.25443700    2.88987800    3.76492200
 H                  2.40960600    4.05216700    3.84623600
 H                  2.81890500    2.27876400    1.29328800
 H                  2.26240500    1.81667400    2.89548400
 H                  1.87558300    5.41963700    2.84874800
 C                 -0.96069400    5.58072700   -1.68402900
 C                  0.26014200    6.26327800   -2.18878200
 C                 -1.99965400    4.92754600   -2.60843000
 C                  0.44428200    6.28853800   -3.69912300
 H                  1.52714400    6.19306100   -3.89982500
 H                  0.12258900    7.28556100   -4.02740500
 C                 -0.33583300    5.20005700   -4.45249200
 H                 -1.82528100    3.79995400   -2.43400400
 C                 -1.84256200    5.23913900   -4.10266800
 H                 -3.03190000    5.14949900   -2.24987500
 O                 -3.52086000    8.60674800   -3.68828700
 C                 -3.73233600    9.82741400   -4.36396500
 C                 -3.16855900    9.86564700   -5.80180100
 C                 -3.31820000   11.09655700   -3.60116300
 H                 -4.82143700    9.86949600   -4.46771700
 C                 -3.13763100   11.30941600   -6.29972300
 C                 -4.13818500   12.27773500   -4.13904800
 H                 -2.24903200   11.27231000   -3.70253100
 H                 -3.50763500   10.93009800   -2.53816900
 C                 -4.26151100   12.15627800   -5.70603000
 H                 -3.16950000   11.31848700   -7.39420900
 H                 -2.16672800   11.73116000   -5.99950100
 H                 -5.22688500   11.68188300   -5.95529900
 H                 -4.27508300   13.14996500   -6.15901200
 C                 -2.87896100    3.55830600    0.68775300
 H                 -3.40448800    3.51991500   -0.27541000
 H                 -1.90564900    4.01149200    0.50019400
 H                 -2.72090600    2.53245400    1.02611700
 C                 -5.40193800    3.82512500    5.06679700
 H                 -5.79302200    2.81291700    4.89472300
 H                 -4.56304600    3.73402800    5.77260400
 H                 -6.18676400    4.41172300    5.55047700
 C                -10.84181500    7.04690400   -2.84591700
 H                -11.10057700    8.00346900   -3.32500200
 H                -11.20636400    6.24747300   -3.50565300
 H                -11.40295000    6.98709400   -1.90512300
 C                 -5.20488700   13.70716900    2.59578000
 H                 -4.36057600   14.06653300    3.19804800
 H                 -5.54741400   14.55142300    1.97807300
 H                 -6.02272400   13.46027200    3.28063200
 C                 -1.74867300   11.29497200   -0.22619200
 H                 -1.53377700   10.28413200   -0.57577100
 H                 -1.65212700   11.96377600   -1.10088400
 H                 -0.99650700   11.59882400    0.50377100
 C                 -6.13098900    6.36404700   -4.62736900
 H                 -5.31101800    7.09628900   -4.62063600
 H                 -5.65307100    5.37668300   -4.50698700
 H                 -6.63623500    6.40350300   -5.59399300
 C                  5.20993700    4.99187400   -1.28117000
 H                  4.66742300    4.21561100   -1.84647900
 H                  4.75246100    5.94417500   -1.57560500
 H                  6.25818000    4.99932500   -1.60453200
 C                 -1.37828200    0.99767300   -1.70220500
 H                 -2.12294100    1.77239900   -1.47066500
 H                 -0.69979200    1.42973200   -2.45329600
 H                 -1.89770900    0.14023200   -2.13484400
 C                  7.35432500    4.25342700    3.26539600
 H                  8.10094600    3.59567000    2.78853800
 H                  7.84224600    5.22608000    3.42384300
 H                  7.10911800    3.83527800    4.24974700
 C                 -1.14037600    8.21569600    1.58981400
 H                 -0.11880300    8.60851000    1.47876800
 H                 -1.46922600    7.92725300    0.59026300
 H                 -1.77508000    9.03383400    1.93051300
 C                 -2.60167900    6.29228100    6.02502100
 H                 -2.38668800    7.26358600    6.51251800
 H                 -3.68606100    6.26055500    5.84513300
 H                 -2.35105300    5.49140000    6.73199000
 C                 -0.22953700   -2.40022800    1.88131100
 H                  0.03688500   -3.19297600    1.16668200
 H                  0.40392500   -2.52646900    2.76800500
 H                 -1.27063700   -2.58096800    2.18786500
 Cl                -4.48564900    8.93362700   -6.90380500
 C                 -1.86887800    9.11109300   -6.03198100
 H                 -1.09295600    9.54194600   -5.37372600
 H                 -1.97712900    8.06134700   -5.77433300
 H                 -1.56366800    9.19653100   -7.08758400
 H                 -0.19322000    5.34705100   -5.53092500
 H                 -1.32257300    5.87356000   -0.62310400
 C                  0.88483400    7.43428600   -1.46872200
 H                  0.68093000    7.38536200   -0.40462500
 H                  1.97206500    7.38845000   -1.62431700
 H                  0.47069900    8.35789500   -1.88493100
 H                  0.06399400    4.20755900   -4.19663900
 H                 -2.20958500    6.26087200   -4.25823000
 C                 -2.66458200    4.31464100   -4.99533600
 C                 -3.12110200    3.11302800   -4.61075100
 C                 -2.93746400    4.85806400   -6.37883200
 H                 -2.96512200    2.71025700   -3.61587900
 H                 -3.69470400    2.50060100   -5.29556000
 H                 -2.01373700    5.13135700   -6.90154900
 H                 -3.47946000    4.12371500   -6.99106800
 H                 -3.54178100    5.77875800   -6.32039100
 C                 -5.51111500   12.43450300   -3.50852000
 C                 -6.04599100   11.56140000   -2.65068500
 C                 -6.25727700   13.68622500   -3.91592800
 H                 -5.53491600   10.66242400   -2.32246200
 H                 -7.03473200   11.72493300   -2.21933600
 H                 -6.46476800   13.69087500   -4.99548200
 H                 -7.21138000   13.77326300   -3.38689600
 H                 -5.65197000   14.58138600   -3.70645300
 H                 -3.57870200   13.19633400   -3.92513100
   
C,H,O,N 0
6-311G**
****
Al     0 
S   2   1.00
      0.9615000             -0.5021546        
      0.1819000              1.2342547        
S   1   1.00
      0.0657000              1.0000000        
P   2   1.00
      1.9280000             -0.0712584        
      0.2013000              1.0162966        
P   1   1.00
      0.0580000              1.0000000        
****
Cl     0 
S   2   1.00
      2.2310000             -0.4900589        
      0.4720000              1.2542684        
S   1   1.00
      0.1631000              1.0000000        
P   2   1.00
      6.2960000             -0.0635641        
      0.6333000              1.0141355        
P   1   1.00
      0.1819000              1.0000000        
****

AL     0
AL-ECP     2     10
d   potential
  5
1    304.7291926            -10.0000000        
2     61.5299768            -63.8079837        
2     13.9259006            -22.8972174        
2      4.1463626             -8.0063232        
2      1.3715443             -0.8829345        
s-d potential
  5
0    467.8437756              3.0000000        
1     79.3992216             50.9705682        
2     25.4035967            143.8716460        
2      6.9954696             48.0055753        
2      1.7860129             14.0114180        
p-d potential
  6
0    776.2717190              5.0000000        
1    118.4992254             93.0595424        
2     34.4107276            266.7686329        
2      8.7859563             70.0725805        
2      2.3406228             17.2290839        
2      0.7398386              0.7105331        
CL     0
CL-ECP     2     10
d   potential
  5
1     94.8130000            -10.0000000        
2    165.6440000             66.2729170        
2     30.8317000            -28.9685950        
2     10.5841000            -12.8663370        
2      3.7704000             -1.7102170        
s-d potential
  5
0    128.8391000              3.0000000        
1    120.3786000             12.8528510        
2     63.5622000            275.6723980        
2     18.0695000            115.6777120        
2      3.8142000             35.0606090        
p-d potential
  6
0    216.5263000              5.0000000        
1     46.5723000              7.4794860        
2    147.4685000            613.0320000        
2     48.9869000            280.8006850        
2     13.2096000            107.8788240        
2      3.1831000             15.3439560        


