File: dvb_un_sp.dat

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file content (3833 lines) | stat: -rw-r--r-- 305,670 bytes
 $DATA  
divinylbenzene                                                                  
CN       1

C           6.0     -1.4152533224      0.2302217854      0.0000000000
   STO     3
        
C           6.0      1.4152533224     -0.2302217854      0.0000000000
   STO     3
        
C           6.0     -0.4951331558      1.3144608674      0.0000000000
   STO     3
        
C           6.0      0.4951331558     -1.3144608674      0.0000000000
   STO     3
        
C           6.0      0.8894090436      1.0909493743      0.0000000000
   STO     3
        
C           6.0     -0.8894090436     -1.0909493743      0.0000000000
   STO     3
        
H           1.0     -0.8795511985      2.3437343748      0.0000000000
   STO     3
        
H           1.0      0.8795511985     -2.3437343748      0.0000000000
   STO     3
        
H           1.0      1.5779041557      1.9450061275      0.0000000000
   STO     3
        
H           1.0     -1.5779041557     -1.9450061275      0.0000000000
   STO     3
        
C           6.0      2.8845844962     -0.5210893778      0.0000000000
   STO     3
        
C           6.0     -2.8845844962      0.5210893778      0.0000000000
   STO     3
        
H           1.0      3.1403356810     -1.5919605685      0.0000000000
   STO     3
        
H           1.0     -3.1403356810      1.5919605685      0.0000000000
   STO     3
        
C           6.0      3.8800428103      0.3822535424      0.0000000000
   STO     3
        
C           6.0     -3.8800428103     -0.3822535424      0.0000000000
   STO     3
        
H           1.0      3.6946765858      1.4624389570      0.0000000000
   STO     3
        
H           1.0     -3.6946765858     -1.4624389570      0.0000000000
   STO     3
        
H           1.0      4.9316453546      0.0711049543      0.0000000000
   STO     3
        
H           1.0     -4.9316453546     -0.0711049543      0.0000000000
   STO     3
        
 $END      
--- OPEN SHELL ORBITALS --- GENERATED AT Mon Aug 14 12:37:46 2017
divinylbenzene                                                                  
E(U-B3LYP)=        0.0000000000, E(NUC)=  445.9370123699,   30 ITERS
 $VEC   
 1  1 7.23252339E-01 3.22989502E-02 1.04897050E-03-4.40452176E-05-0.00000000E+00
 1  2-6.76496335E-01-3.02235893E-02 9.98844479E-04-4.44365066E-05-0.00000000E+00
 1  3-7.27882233E-03-7.34437398E-03 2.79390489E-03 3.65338677E-03-0.00000000E+00
 1  4 6.78137306E-03 6.90797630E-03 2.59901770E-03 3.42865572E-03-0.00000000E+00
 1  5 7.09708703E-03 6.87848616E-03 1.37033080E-03-4.05243068E-03-0.00000000E+00
 1  6-7.61349290E-03-7.31169657E-03 1.48418079E-03-4.32442263E-03-0.00000000E+00
 1  7 2.26695286E-04-2.19287167E-04-2.14660299E-04 2.21924869E-04 8.54098327E-03
 1  8 5.67928918E-03-3.85134265E-03 8.36146711E-04-0.00000000E+00-9.13854357E-03
 1  9-6.07607685E-03-4.12047412E-03 8.94508599E-04-0.00000000E+00-1.48246913E-04
 1 10 1.59041958E-04-3.53688146E-05-2.63860086E-04 1.83316056E-04-8.03826600E-05
 1 11-0.00000000E+00 3.82918968E-05 2.82099367E-04 1.96324692E-04-8.59781368E-05
 1 12-0.00000000E+00 1.36176389E-04-1.45070636E-04 2.30218133E-05-2.45531254E-05
 2  1 6.76520901E-01 3.00227701E-02 7.16296375E-04 7.16899509E-06 0.00000000E+00
 2  2 7.23275285E-01 3.21111636E-02-7.84693416E-04-4.22716835E-06 0.00000000E+00
 2  3-7.21788820E-03-6.29480685E-03 2.82726640E-03 3.24585192E-03 0.00000000E+00
 2  4-7.68791838E-03-6.77088704E-03-3.00740348E-03-3.48240692E-03 0.00000000E+00
 2  5-7.98154613E-03-6.72214392E-03-1.75203198E-03 4.21154401E-03 0.00000000E+00
 2  6-7.48994497E-03-6.24815386E-03 1.65668971E-03-3.93174296E-03 0.00000000E+00
 2  7 1.03487023E-04 1.18388099E-04 1.16094715E-04 1.01510029E-04-9.24433347E-03
 2  8-6.13612779E-03 4.16183214E-03-9.02564289E-04 0.00000000E+00-8.65355454E-03
 2  9-5.74345996E-03-3.89555391E-03 8.44757647E-04 0.00000000E+00 1.66761012E-04
 2 10 1.56494278E-04 4.50461198E-05 2.82198574E-04-2.01095870E-04 8.65195016E-05
 2 11 0.00000000E+00 4.25833959E-05 2.63960156E-04 1.88413896E-04-8.09633152E-05
 2 12 0.00000000E+00-1.37840054E-04-1.28445641E-04-2.37181411E-05-2.21290404E-05
 3  1 1.00652651E-02-7.67251697E-03-2.42783983E-03 3.33226775E-03 0.00000000E+00
 3  2-9.77041607E-03 7.47835488E-03-2.38639008E-03 3.10956971E-03 0.00000000E+00
 3  3 1.50930224E-01 1.31452952E-02 4.25557282E-03-1.03644562E-03 0.00000000E+00
 3  4-1.58877008E-01-1.37861338E-02 4.45640328E-03-1.08207862E-03 0.00000000E+00
 3  5-6.66902992E-01-3.10540122E-02 1.73040078E-03 7.31847891E-04 0.00000000E+00
 3  6 6.98393488E-01 3.25153012E-02 1.80802332E-03 7.52163235E-04 0.00000000E+00
 3  7-1.52559807E-03 1.59939193E-03 6.01867873E-03-6.30595645E-03 1.60366962E-03
 3  8-1.63763415E-04 5.42816505E-05-6.41348223E-05 0.00000000E+00-1.79313847E-03
 3  9 1.58806637E-04 5.18793730E-05-6.95363044E-05 0.00000000E+00 2.66507049E-05
 3 10-2.72426040E-05 2.67505792E-03 1.88797045E-04-6.79302294E-05 5.03135712E-05
 3 11 0.00000000E+00-2.77132887E-03-1.94996671E-04-6.97064365E-05 5.27798458E-05
 3 12 0.00000000E+00-1.88203883E-04 1.97082006E-04-2.53037919E-06 2.61144662E-06
 4  1 6.00896064E-03-3.92466379E-03-7.99109468E-04 4.75244858E-03-0.00000000E+00
 4  2 6.47282051E-03-4.27889360E-03 9.12243644E-04-4.89950432E-03-0.00000000E+00
 4  3-1.83052249E-01-1.44653495E-02-4.42115245E-03 1.01465757E-03-0.00000000E+00
 4  4-1.75467467E-01-1.38238554E-02 4.21933941E-03-9.64981101E-04-0.00000000E+00
 4  5 6.92475768E-01 3.22163670E-02-1.76348028E-03-4.45995260E-04-0.00000000E+00
 4  6 6.60897988E-01 3.07419977E-02 1.67899066E-03 4.12005120E-04-0.00000000E+00
 4  7 1.70069618E-03 1.62468363E-03-6.31634876E-03-6.03118301E-03-4.03412235E-03
 4  8-1.00726082E-04 5.00056924E-05 1.18239513E-04-0.00000000E+00-3.95668786E-03
 4  9-1.08355801E-04-5.24744757E-05-1.15126544E-04-0.00000000E+00-1.32229533E-05
 4 10-1.19339030E-05-2.10556879E-03-1.36726940E-04 3.92530872E-05-5.38873677E-05
 4 11-0.00000000E+00-1.97874925E-03-1.27763713E-04-3.60374678E-05 5.15135516E-05
 4 12-0.00000000E+00 1.95357090E-04 1.86426909E-04 1.75493836E-06 1.62925023E-06
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 5  2-5.72938051E-03 4.63317130E-03-2.56495156E-03-4.03613424E-03-0.00000000E+00
 5  3 6.87393010E-01 2.89493720E-02-4.79310917E-04-9.10593832E-04-0.00000000E+00
 5  4-6.78466037E-01-2.85821780E-02-4.67051716E-04-9.03989848E-04-0.00000000E+00
 5  5 1.57343335E-01 3.31024536E-04 4.13277145E-03-7.63194850E-04-0.00000000E+00
 5  6-1.54548593E-01-2.90324804E-04 4.07920565E-03-7.53135026E-04-0.00000000E+00
 5  7-6.08399790E-03 6.00332545E-03-1.23015025E-03 1.20534540E-03 1.28125904E-02
 5  8 4.21904296E-04 4.10030944E-05 4.01461180E-06-0.00000000E+00-1.34626791E-02
 5  9-4.49022713E-04 4.12405106E-05 5.10862305E-06-0.00000000E+00-7.06859753E-05
 5 10 7.54316022E-05-4.17089703E-04-1.09465417E-04 3.74785787E-05 3.79288095E-05
 5 11-0.00000000E+00 4.13055218E-04 1.15046672E-04 3.94795931E-05 4.09164991E-05
 5 12-0.00000000E+00 2.57141023E-05-2.54644775E-05 3.31093272E-06-3.67103922E-06
 6  1 9.61351707E-03-6.68188634E-03-3.45225617E-03-2.10797525E-03-0.00000000E+00
 6  2 9.70093519E-03-6.75063823E-03 3.48654125E-03 2.16063014E-03-0.00000000E+00
 6  3 6.70590638E-01 2.78737518E-02-7.24099349E-04-5.31869974E-04-0.00000000E+00
 6  4 6.79809877E-01 2.82658895E-02 7.28066557E-04 5.44565376E-04-0.00000000E+00
 6  5 1.78530795E-01 1.67313366E-03 4.05154577E-03-7.29201596E-04-0.00000000E+00
 6  6 1.80244698E-01 1.65990555E-03-4.10740671E-03 7.38948016E-04-0.00000000E+00
 6  7-6.06256941E-03-6.14426532E-03-1.57711945E-03-1.58999072E-03-5.37431230E-02
 6  8-2.25972936E-03-2.92297172E-05-9.54731468E-05-0.00000000E+00-5.38486689E-02
 6  9-2.26661399E-03 2.91404306E-05 9.59086872E-05-0.00000000E+00 4.03216040E-04
 6 10 4.04811227E-04 1.92325800E-04 4.96050883E-04-1.77869771E-04-2.44668883E-04
 6 11-0.00000000E+00 2.09988724E-04 4.98556029E-04 1.78816754E-04 2.45372749E-04
 6 12-0.00000000E+00 5.61971502E-06 5.61036517E-06-3.17153486E-05-3.19233199E-05
 7  1 1.27681537E-02-6.62396190E-03 4.95566384E-03-8.88954487E-04 0.00000000E+00
 7  2-6.30459704E-03 3.26136954E-03 2.69941262E-03-4.35042163E-04 0.00000000E+00
 7  3 2.77628021E-02 1.27002433E-03-7.17484575E-05 2.04964228E-05 0.00000000E+00
 7  4 2.90978356E-03-1.47169212E-06 2.06007855E-05-2.12103209E-05 0.00000000E+00
 7  5 6.77475423E-03-9.49179877E-05 1.52064668E-04-2.42563380E-05 0.00000000E+00
 7  6 3.70602141E-03 3.32274345E-04-1.06121201E-04-3.90644932E-05 0.00000000E+00
 7  7-2.65949576E-04-2.67366102E-05 3.27978847E-05-2.26466910E-04-4.57364845E-01
 7  8-2.05123866E-02-8.06642660E-04-7.67214840E-04 0.00000000E+00 8.73909566E-01
 7  9 3.91902824E-02-1.55627679E-03-1.46430228E-03 0.00000000E+00 4.14530494E-03
 7 10-7.92554644E-03 3.96150603E-02 6.51818548E-03-2.31395029E-03-2.04773583E-03
 7 11 0.00000000E+00-7.60699642E-02-1.24757824E-02-4.42725577E-03-3.91256657E-03
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 8  1 7.29969309E-03-3.80195655E-03 2.39659906E-03-5.14041279E-04 0.00000000E+00
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 8  3 4.44830102E-02 1.80138577E-03-1.38596344E-04 6.69777542E-05 0.00000000E+00
 8  4 5.23609744E-02 2.20396973E-03 1.54532552E-04-6.66183441E-05 0.00000000E+00
 8  5 1.60874022E-02 4.44002013E-04 4.01217898E-04 3.40643951E-05 0.00000000E+00
 8  6 1.70413321E-02 3.08787177E-04-4.16141761E-04-1.41397871E-05 0.00000000E+00
 8  7-4.24397697E-04-5.00169615E-04-3.48121814E-04-2.66663029E-04 8.72630235E-01
 8  8 3.91302193E-02 1.56531737E-03 1.46100545E-03 0.00000000E+00 4.54886775E-01
 8  9 2.03958664E-02-8.23808720E-04-7.60728711E-04 0.00000000E+00-7.91758591E-03
 8 10-4.12983796E-03-7.62580237E-02-1.24741423E-02 4.42516290E-03 3.90676482E-03
 8 11 0.00000000E+00-3.99475338E-02-6.51355776E-03-2.30980474E-03-2.03645453E-03
 8 12 0.00000000E+00 8.47564134E-04 4.44757440E-04 8.63780960E-04 4.51337056E-04
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 9  3 3.51651532E-03 9.05305482E-05 7.22377487E-05 1.85994717E-05-0.00000000E+00
 9  4 1.54703867E-03-1.46489234E-05 6.26938228E-05-1.37040735E-05-0.00000000E+00
 9  5 4.14256978E-04-2.72051198E-05 3.91475333E-05-1.91145902E-06-0.00000000E+00
 9  6 4.29479383E-03 1.04720600E-04 1.25274790E-04-8.17072176E-06-0.00000000E+00
 9  7-4.87715842E-05-1.53938642E-05-9.73097455E-06 9.85372262E-05-3.39121317E-03
 9  8 2.64651161E-04 1.88836157E-04 1.73111116E-04-0.00000000E+00 8.69620601E-02
 9  9-6.58106116E-03 4.70788878E-03 4.34075549E-03-0.00000000E+00 2.31670500E-05
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 9 11-0.00000000E+00 9.86152925E-01 4.27876590E-02 1.17551615E-03 1.07524408E-03
 9 12-0.00000000E+00 3.55596157E-04-8.92678934E-03 3.54677783E-04-8.90462082E-03
10  1 8.26944529E-05-3.06131539E-05 6.22711020E-06-8.71996226E-06 0.00000000E+00
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10  3 1.83030391E-03-7.56857964E-06-5.71312992E-05 1.52346214E-05 0.00000000E+00
10  4 3.65027961E-03 8.96208848E-05-6.74689391E-05-1.97528385E-05 0.00000000E+00
10  5 4.34132772E-03 1.02898762E-04-1.22561802E-04 8.04718249E-06 0.00000000E+00
10  6 7.57525850E-04-1.89599205E-05-2.92747968E-05 1.26369969E-06 0.00000000E+00
10  7-1.93139330E-05-5.01474281E-05 9.80723611E-05-1.89576067E-06 8.69806228E-02
10  8-6.58027925E-03-4.70775731E-03-4.34071353E-03 0.00000000E+00 3.53543938E-03
10  9-2.59472703E-04 1.86117627E-04 1.72606032E-04 0.00000000E+00-6.10486324E-04
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11  5-9.61549038E-02 2.41148084E-01-3.02066730E-02-5.43547953E-02 0.00000000E+00
11  6-9.61565223E-02 2.41152712E-01 3.02054561E-02 5.43565012E-02 0.00000000E+00
11  7 3.73934996E-02 3.73929287E-02 3.86009323E-02 3.86017016E-02-4.65521689E-02
11  8 1.18051854E-01-2.89985159E-02 1.47181316E-02 0.00000000E+00-4.65542798E-02
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12  2-1.12310283E-01 3.02186543E-01 2.54688156E-02-8.20455077E-04-0.00000000E+00
12  3 4.08191288E-02-1.05781083E-01 6.21108507E-02 3.34819526E-02-0.00000000E+00
12  4-4.08225988E-02 1.05789646E-01 6.21093392E-02 3.34837801E-02-0.00000000E+00
12  5-4.66990085E-02 1.21811749E-01 4.83088320E-02-5.15225872E-02-0.00000000E+00
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56  4 2.52798857E-02-1.79418604E-01 4.23030346E-01-2.19707832E-01-0.00000000E+00
56  5-3.38746152E-02 2.33418147E-01-3.43641289E-01 1.53505404E-01-0.00000000E+00
56  6-3.38722808E-02 2.33402836E-01 3.43640482E-01-1.53524401E-01-0.00000000E+00
56  7-2.07201207E-01-2.07196724E-01-3.42566071E-02-3.42590808E-02-3.63770001E-02
56  8 2.59748634E-01-1.12558354E-01 5.58822964E-01-0.00000000E+00-3.63790889E-02
56  9 2.59764449E-01 1.12525774E-01-5.58804356E-01-0.00000000E+00 3.31245911E-01
56 10 3.31221103E-01 3.12626497E-02-2.30649899E-01 5.59406159E-01-1.39323293E-01
56 11-0.00000000E+00 3.12642502E-02-2.30661422E-01-5.59389359E-01 1.39285362E-01
56 12-0.00000000E+00 2.77907287E-01 2.77881491E-01-3.53241891E-01-3.53216155E-01
57  1 1.89698497E-02-1.21688901E-01 3.80459023E-01 1.28940905E-01-0.00000000E+00
57  2 1.89712701E-02-1.21698654E-01-3.80460379E-01-1.28959707E-01-0.00000000E+00
57  3-1.83915232E-02 1.31709105E-01 3.57988576E-01 1.20297397E-01-0.00000000E+00
57  4-1.83901506E-02 1.31699065E-01-3.57992290E-01-1.20294347E-01-0.00000000E+00
57  5 1.23211397E-02-9.10448832E-02 4.26581000E-01 2.86356090E-02-0.00000000E+00
57  6 1.23227335E-02-9.10562388E-02-4.26572844E-01-2.86473693E-02-0.00000000E+00
57  7-5.52883909E-02-5.52824454E-02-2.06529401E-01-2.06527928E-01 4.16293662E-02
57  8-3.25492102E-01-6.65382995E-01-6.22231599E-02-0.00000000E+00 4.16303604E-02
57  9-3.25499908E-01 6.65387733E-01 6.22466338E-02-0.00000000E+00 1.87389739E-01
57 10 1.87377180E-01-4.59406969E-02 3.43850006E-01-1.47334193E-01-6.05658268E-01
57 11-0.00000000E+00-4.59422605E-02 3.43862120E-01 1.47353913E-01 6.05659601E-01
57 12-0.00000000E+00 3.02131116E-01 3.02124904E-01-1.52417520E-01-1.52408100E-01
58  1 2.10860616E-02-1.48920152E-01-1.37613191E-01-4.40097053E-01 0.00000000E+00
58  2-2.10860834E-02 1.48920274E-01-1.37602810E-01-4.40076119E-01 0.00000000E+00
58  3-4.50461735E-02 3.26552135E-01-1.23893399E-01-2.00974053E-01 0.00000000E+00
58  4 4.50468003E-02-3.26556603E-01-1.23867708E-01-2.00962958E-01 0.00000000E+00
58  5-2.01437135E-02 1.50297221E-01 2.14003018E-01-2.95012183E-02 0.00000000E+00
58  6 2.01429255E-02-1.50291808E-01 2.14025503E-01-2.95135457E-02 0.00000000E+00
58  7-1.41115524E-02 1.41146798E-02-1.14985027E-01 1.14986578E-01-5.99258331E-02
58  8 4.57213810E-01 4.57317891E-01 6.17959547E-01 0.00000000E+00 5.99248144E-02
58  9-4.57206381E-01 4.57306886E-01 6.17962280E-01 0.00000000E+00 1.86673947E-01
58 10-1.86680363E-01 7.04629255E-02-5.32097223E-01 5.48351584E-01 3.91539226E-01
58 11 0.00000000E+00-7.04620837E-02 5.32091433E-01 5.48349206E-01 3.91529553E-01
58 12 0.00000000E+00-5.58864275E-03 5.58451519E-03-1.06045434E-01 1.06047883E-01
59  1 5.70471662E-03-3.78565632E-02-4.36517451E-02-6.90993968E-01 0.00000000E+00
59  2 5.70511876E-03-3.78594143E-02 4.36554424E-02 6.91005256E-01 0.00000000E+00
59  3-5.63695165E-03 4.00642960E-02-5.34582233E-01-2.40117137E-01 0.00000000E+00
59  4-5.63807619E-03 4.00725971E-02 5.34584940E-01 2.40122115E-01 0.00000000E+00
59  5 5.15660399E-03-3.57107169E-02-4.12437729E-01 4.32569445E-01 0.00000000E+00
59  6 5.15610785E-03-3.57070209E-02 4.12431839E-01-4.32567851E-01 0.00000000E+00
59  7 1.05603437E-02 1.05601647E-02-4.54547857E-02-4.54573093E-02 2.66199241E-02
59  8-2.13890473E-01-3.21706062E-01-4.37826118E-01 0.00000000E+00 2.66185844E-02
59  9-2.13880243E-01 3.21696167E-01 4.37811846E-01 0.00000000E+00-1.67797161E-01
59 10-1.67792717E-01-4.15450263E-02 3.24900712E-01-3.25952462E-01-2.61440939E-01
59 11 0.00000000E+00-4.15434374E-02 3.24888689E-01 3.25940301E-01 2.61432364E-01
59 12 0.00000000E+00 3.61447307E-02 3.61447035E-02 5.33417770E-02 5.33395502E-02
60  1-4.14813881E-02 3.11565131E-01 6.45192701E-01-1.60129653E-01-0.00000000E+00
60  2 4.14811430E-02-3.11563612E-01 6.45195324E-01-1.60127882E-01-0.00000000E+00
60  3 4.76141531E-02-3.47502608E-01-2.42724168E-01 5.66921746E-01-0.00000000E+00
60  4-4.76145863E-02 3.47505182E-01-2.42724004E-01 5.66920805E-01-0.00000000E+00
60  5-5.27897408E-02 3.87373240E-01-3.90552749E-01-4.99493244E-01-0.00000000E+00
60  6 5.27903575E-02-3.87377308E-01-3.90550174E-01-4.99490569E-01-0.00000000E+00
60  7-2.88040041E-01 2.88038305E-01 2.95074779E-01-2.95070147E-01 1.03545898E-02
60  8-6.05516254E-02 3.73835009E-01-1.76042493E-02-0.00000000E+00-1.03546944E-02
60  9 6.05525802E-02 3.73831229E-01-1.76032647E-02-0.00000000E+00-5.62524794E-02
60 10 5.62510649E-02 1.06496740E-02-8.98025149E-02 3.74788965E-03 2.40747624E-01
60 11-0.00000000E+00-1.06495672E-02 8.98017021E-02 3.74803260E-03 2.40744005E-01
60 12-0.00000000E+00-1.53261826E-01 1.53259176E-01 7.22794450E-02-7.22783249E-02
 $END   
 POPULATION ANALYSIS
C            5.94417   0.05583   5.92007   0.07993
C            5.94416   0.05584   5.92007   0.07993
C            6.03859  -0.03859   6.00051  -0.00051
C            6.03858  -0.03858   6.00051  -0.00051
C            6.04029  -0.04029   6.00181  -0.00181
C            6.04030  -0.04030   6.00182  -0.00182
H            0.87280   0.12720   0.91993   0.08007
H            0.87280   0.12720   0.91993   0.08007
H            0.87697   0.12303   0.92276   0.07724
H            0.87697   0.12303   0.92276   0.07724
C            6.04000  -0.04000   5.99814   0.00186
C            6.04000  -0.04000   5.99814   0.00186
H            0.87562   0.12438   0.92263   0.07737
H            0.87562   0.12438   0.92263   0.07737
C            6.07653  -0.07653   5.98544   0.01456
C            6.07653  -0.07653   5.98545   0.01455
H            0.87655   0.12345   0.92123   0.07877
H            0.87655   0.12345   0.92123   0.07877
H            0.85848   0.14152   0.90747   0.09253
H            0.85848   0.14152   0.90747   0.09253
 MOMENTS AT POINT    1 X,Y,Z=  0.000000  0.000000  0.000000
 DIPOLE       0.000165 -0.000012  0.000000
----- TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----
divinylbenzene                                                                  
GAUSSIAN             60 MOL ORBITALS    180 PRIMITIVES       20 NUCLEI
  C    1    (CENTRE  1)  -2.67444098  0.43505609  0.00000000  CHARGE =  6.0
  C    2    (CENTRE  2)   2.67444098 -0.43505609  0.00000000  CHARGE =  6.0
  C    3    (CENTRE  3)  -0.93566599  2.48397086  0.00000000  CHARGE =  6.0
  C    4    (CENTRE  4)   0.93566599 -2.48397086  0.00000000  CHARGE =  6.0
  C    5    (CENTRE  5)   1.68073938  2.06159538  0.00000000  CHARGE =  6.0
  C    6    (CENTRE  6)  -1.68073938 -2.06159538  0.00000000  CHARGE =  6.0
  H    7    (CENTRE  7)  -1.66211076  4.42901576  0.00000000  CHARGE =  1.0
  H    8    (CENTRE  8)   1.66211076 -4.42901576  0.00000000  CHARGE =  1.0
  H    9    (CENTRE  9)   2.98180649  3.67552863  0.00000000  CHARGE =  1.0
  H   10    (CENTRE 10)  -2.98180649 -3.67552863  0.00000000  CHARGE =  1.0
  C   11    (CENTRE 11)   5.45107429 -0.98471614  0.00000000  CHARGE =  6.0
  C   12    (CENTRE 12)  -5.45107429  0.98471614  0.00000000  CHARGE =  6.0
  H   13    (CENTRE 13)   5.93437395 -3.00836926  0.00000000  CHARGE =  1.0
  H   14    (CENTRE 14)  -5.93437395  3.00836926  0.00000000  CHARGE =  1.0
  C   15    (CENTRE 15)   7.33221773  0.72235445  0.00000000  CHARGE =  6.0
  C   16    (CENTRE 16)  -7.33221773 -0.72235445  0.00000000  CHARGE =  6.0
  H   17    (CENTRE 17)   6.98192636  2.76360890  0.00000000  CHARGE =  1.0
  H   18    (CENTRE 18)  -6.98192636 -2.76360890  0.00000000  CHARGE =  1.0
  H   19    (CENTRE 19)   9.31945839  0.13436888  0.00000000  CHARGE =  1.0
  H   20    (CENTRE 20)  -9.31945839 -0.13436888  0.00000000  CHARGE =  1.0
CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  2  2  2  2  2
CENTRE ASSIGNMENTS    2  2  2  2  2  2  2  2  2  2  3  3  3  3  3  3  3  3  3  3
CENTRE ASSIGNMENTS    3  3  3  3  3  4  4  4  4  4  4  4  4  4  4  4  4  4  4  4
CENTRE ASSIGNMENTS    5  5  5  5  5  5  5  5  5  5  5  5  5  5  5  6  6  6  6  6
CENTRE ASSIGNMENTS    6  6  6  6  6  6  6  6  6  6  7  7  7  8  8  8  9  9  9 10
CENTRE ASSIGNMENTS   10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12
CENTRE ASSIGNMENTS   12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 15 15
CENTRE ASSIGNMENTS   15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16
CENTRE ASSIGNMENTS   16 16 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20
TYPE ASSIGNMENTS      1  1  1  1  1  1  2  2  2  3  3  3  4  4  4  1  1  1  1  1
TYPE ASSIGNMENTS      1  2  2  2  3  3  3  4  4  4  1  1  1  1  1  1  2  2  2  3
TYPE ASSIGNMENTS      3  3  4  4  4  1  1  1  1  1  1  2  2  2  3  3  3  4  4  4
TYPE ASSIGNMENTS      1  1  1  1  1  1  2  2  2  3  3  3  4  4  4  1  1  1  1  1
TYPE ASSIGNMENTS      1  2  2  2  3  3  3  4  4  4  1  1  1  1  1  1  1  1  1  1
TYPE ASSIGNMENTS      1  1  1  1  1  1  1  1  2  2  2  3  3  3  4  4  4  1  1  1
TYPE ASSIGNMENTS      1  1  1  2  2  2  3  3  3  4  4  4  1  1  1  1  1  1  1  1
TYPE ASSIGNMENTS      1  1  1  1  2  2  2  3  3  3  4  4  4  1  1  1  1  1  1  2
TYPE ASSIGNMENTS      2  2  3  3  3  4  4  4  1  1  1  1  1  1  1  1  1  1  1  1
EXPONENTS  7.1616837E+01 1.3045096E+01 3.5305122E+00 2.9412494E+00 6.8348310E-01
EXPONENTS  2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01 2.9412494E+00
EXPONENTS  6.8348310E-01 2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01
EXPONENTS  7.1616837E+01 1.3045096E+01 3.5305122E+00 2.9412494E+00 6.8348310E-01
EXPONENTS  2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01 2.9412494E+00
EXPONENTS  6.8348310E-01 2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01
EXPONENTS  7.1616837E+01 1.3045096E+01 3.5305122E+00 2.9412494E+00 6.8348310E-01
EXPONENTS  2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01 2.9412494E+00
EXPONENTS  6.8348310E-01 2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01
EXPONENTS  7.1616837E+01 1.3045096E+01 3.5305122E+00 2.9412494E+00 6.8348310E-01
EXPONENTS  2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01 2.9412494E+00
EXPONENTS  6.8348310E-01 2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01
EXPONENTS  7.1616837E+01 1.3045096E+01 3.5305122E+00 2.9412494E+00 6.8348310E-01
EXPONENTS  2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01 2.9412494E+00
EXPONENTS  6.8348310E-01 2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01
EXPONENTS  7.1616837E+01 1.3045096E+01 3.5305122E+00 2.9412494E+00 6.8348310E-01
EXPONENTS  2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01 2.9412494E+00
EXPONENTS  6.8348310E-01 2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01
EXPONENTS  3.4252509E+00 6.2391373E-01 1.6885540E-01 3.4252509E+00 6.2391373E-01
EXPONENTS  1.6885540E-01 3.4252509E+00 6.2391373E-01 1.6885540E-01 3.4252509E+00
EXPONENTS  6.2391373E-01 1.6885540E-01 7.1616837E+01 1.3045096E+01 3.5305122E+00
EXPONENTS  2.9412494E+00 6.8348310E-01 2.2228992E-01 2.9412494E+00 6.8348310E-01
EXPONENTS  2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01 2.9412494E+00
EXPONENTS  6.8348310E-01 2.2228992E-01 7.1616837E+01 1.3045096E+01 3.5305122E+00
EXPONENTS  2.9412494E+00 6.8348310E-01 2.2228992E-01 2.9412494E+00 6.8348310E-01
EXPONENTS  2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01 2.9412494E+00
EXPONENTS  6.8348310E-01 2.2228992E-01 3.4252509E+00 6.2391373E-01 1.6885540E-01
EXPONENTS  3.4252509E+00 6.2391373E-01 1.6885540E-01 7.1616837E+01 1.3045096E+01
EXPONENTS  3.5305122E+00 2.9412494E+00 6.8348310E-01 2.2228992E-01 2.9412494E+00
EXPONENTS  6.8348310E-01 2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01
EXPONENTS  2.9412494E+00 6.8348310E-01 2.2228992E-01 7.1616837E+01 1.3045096E+01
EXPONENTS  3.5305122E+00 2.9412494E+00 6.8348310E-01 2.2228992E-01 2.9412494E+00
EXPONENTS  6.8348310E-01 2.2228992E-01 2.9412494E+00 6.8348310E-01 2.2228992E-01
EXPONENTS  2.9412494E+00 6.8348310E-01 2.2228992E-01 3.4252509E+00 6.2391373E-01
EXPONENTS  1.6885540E-01 3.4252509E+00 6.2391373E-01 1.6885540E-01 3.4252509E+00
EXPONENTS  6.2391373E-01 1.6885540E-01 3.4252509E+00 6.2391373E-01 1.6885540E-01
MO  1                     OCC NO =   2.00000000 ORB. ENERGY =   0.00000000
 -1.67737994E-01 -1.62228885E-01 -5.05596574E-02 -4.89187844E-04  6.54328261E-04
  4.93831300E-04 -2.52633219E-03 -1.58862547E-03 -2.51664965E-04  9.08884105E-05
  5.71530715E-05  9.05400675E-06 -5.59152922E-13 -3.51610362E-13 -5.57009888E-14
  1.76661362E+00  1.70859178E+00  5.32493428E-01 -2.57112424E-03  3.43908638E-03
  2.59552979E-03 -3.45422600E-04 -2.17211000E-04 -3.44098718E-05  2.21436113E-04
  1.39244970E-04  2.20587427E-05  4.45632550E-13  2.80225706E-13  4.43924599E-14
 -4.58539639E-02 -4.43479576E-02 -1.38213213E-02 -5.87417068E-04  7.85717784E-04
  5.92992932E-04 -1.01721923E-03 -6.39654746E-04 -1.01332059E-04  1.47867577E-03
  9.29831007E-04  1.47300854E-04 -3.07074417E-11 -1.93096633E-11 -3.05897509E-12
  4.96991815E-02  4.80668847E-02  1.49803484E-02  1.72268631E-03 -2.30423211E-03
 -1.73903835E-03 -9.59705044E-04 -6.03488285E-04 -9.56026836E-05 -6.81546757E-03
 -4.28574890E-03 -6.78934631E-04  3.06118289E-11  1.92495395E-11  3.04945047E-12
  7.10420068E-02  6.87087361E-02  2.14135119E-02  1.04955741E-03 -1.40386783E-03
 -1.05951999E-03 -1.95572204E-03 -1.22981050E-03 -1.94822645E-04  6.36905321E-03
  4.00503157E-03  6.34464290E-04 -3.04586219E-11 -1.91531988E-11 -3.03418849E-12
 -3.01512372E-03 -2.91609640E-03 -9.08819875E-04  1.64443123E-04 -2.19955961E-04
 -1.66004045E-04 -3.67027421E-03 -2.30796691E-03 -3.65620735E-04  5.95118193E-04
  3.74226290E-04  5.92837317E-05  3.03628963E-11  1.90930040E-11  3.02465261E-12
  7.90135786E-04  7.64184933E-04  2.38163065E-04  5.49671480E-04  5.31618325E-04
  1.65682211E-04  1.86518879E-04  1.80392940E-04  5.62205999E-05  2.73000201E-04
  2.64033909E-04  8.22878366E-05  6.47319531E-01  6.26059269E-01  1.95115328E-01
 -5.28803909E-04  7.07317949E-04  5.33823408E-04  5.51739062E-03  3.46948328E-03
  5.49624442E-04 -2.69128635E-04 -1.69235308E-04 -2.68097161E-05  3.42525804E-13
  2.15389417E-13  3.41213024E-14 -1.39045540E+00 -1.34478792E+00 -4.19111657E-01
  1.73652427E-03 -2.32274150E-03 -1.75300766E-03 -3.70034767E-03 -2.32687791E-03
 -3.68616555E-04 -1.71868710E-03 -1.08075657E-03 -1.71209999E-04 -3.96934477E-13
 -2.49603051E-13 -3.95413168E-14 -6.57699160E-04 -6.36097994E-04 -1.98243961E-04
  1.91793472E-03  1.85494296E-03  5.78104699E-04 -1.44315330E-01 -1.39575504E-01
 -4.34995881E-02  6.41236627E-04 -8.57705792E-04 -6.47323356E-04  1.17424119E-03
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  3.33184320E-11  5.27819941E-12 -4.78001587E-01 -3.00580225E-01 -4.76169577E-02
 -3.82413569E-10 -3.69853755E-10 -1.15267261E-10 -1.55318957E-10  2.07751653E-10
  1.56793272E-10 -4.91623072E-10 -3.09145781E-10 -4.89738856E-11 -2.87562920E-11
 -1.80827281E-11 -2.86460793E-12 -4.77956579E-01 -3.00551923E-01 -4.76124741E-02
 -1.59994048E-10 -1.54739278E-10 -4.82254741E-11 -6.66447704E-11  8.91427644E-11
  6.72773741E-11 -9.99319431E-10 -6.28398875E-10 -9.95489395E-11 -2.09464746E-10
 -1.31717053E-10 -2.08661942E-11  4.95096720E-01  3.11330104E-01  4.93199191E-02
  1.24993788E-10  1.20888550E-10  3.76756808E-11  5.30860794E-11 -7.10069198E-11
 -5.35899816E-11 -8.65525968E-10 -5.44265955E-10 -8.62208715E-11 -1.68719780E-10
 -1.06095525E-10 -1.68073137E-11  4.95049064E-01  3.11300136E-01  4.93151717E-02
  7.95891555E-11  7.69751662E-11  2.39897971E-11 -9.93812612E-11 -9.61172292E-11
 -2.99555420E-11  1.66645368E-10  1.61172145E-10  5.02303177E-11 -1.47589018E-10
 -1.42741672E-10 -4.44863445E-11  4.37097063E-11  4.22741250E-11  1.31749983E-11
  2.21461671E-11 -2.96222876E-11 -2.23563823E-11  3.12106613E-11  1.96261013E-11
  3.10910419E-12  3.43747124E-11  2.16157416E-11  3.42429664E-12  8.52956429E-03
  5.36361892E-03  8.49687351E-04 -4.55148596E-11 -4.40199906E-11 -1.37191083E-11
 -2.29275171E-11  3.06674064E-11  2.31451491E-11  2.54195473E-11  1.59844935E-11
  2.53221232E-12  2.77308797E-11  1.74379213E-11  2.76245971E-12  8.52619004E-03
  5.36149709E-03  8.49351218E-04  2.86745066E-11  2.77327344E-11  8.64308197E-12
 -2.92369782E-11 -2.82767324E-11 -8.81262240E-12 -8.75884937E-12 -8.47117779E-12
 -2.64009610E-12 -3.97186701E-12  5.31269300E-12  4.00956866E-12  5.20513897E-14
  3.27313107E-14  5.18518953E-15  6.39189417E-12  4.01939458E-12  6.36739631E-13
 -3.81057753E-03 -2.39619341E-03 -3.79597294E-04  9.64946014E-12  9.33253775E-12
  2.90854438E-12  4.64005582E-12 -6.20644951E-12 -4.68410003E-12 -2.07707104E-12
 -1.30611801E-12 -2.06911036E-13  1.94306103E-12  1.22184892E-12  1.93561396E-13
 -3.81649249E-03 -2.39991289E-03 -3.80186523E-04 -1.17509127E-11 -1.13649712E-11
 -3.54196512E-12  1.06800144E-11  1.03292449E-11  3.21917447E-12 -8.02457322E-13
 -7.76101786E-13 -2.41877028E-13  9.17364996E-13  8.87235486E-13  2.76512547E-13
END DATA
B3LYP    ENERGY =        0.0000000000   VIRIAL(-V/T)  =   1.00000000
----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----