xref: /dports/devel/py-cclib/cclib-1.7.1/data/GAMESS/basicGAMESS-US2018/dvb_un_sp.dat

 $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  5 13:04:49 2019
divinylbenzene
E(U-B3LYP)=        0.0000000000, E(NUC)=  445.9370123699,   30 ITERS
 $VEC
 1  1 7.23252350E-01 3.22989507E-02 1.04897051E-03-4.40452175E-05 0.00000000E+00
 1  2-6.76496324E-01-3.02235888E-02 9.98844466E-04-4.44365067E-05 0.00000000E+00
 1  3-7.27882245E-03-7.34437408E-03 2.79390493E-03 3.65338682E-03 0.00000000E+00
 1  4 6.78137293E-03 6.90797619E-03 2.59901765E-03 3.42865567E-03 0.00000000E+00
 1  5 7.09708690E-03 6.87848606E-03 1.37033077E-03-4.05243061E-03 0.00000000E+00
 1  6-7.61349303E-03-7.31169668E-03 1.48418082E-03-4.32442269E-03 0.00000000E+00
 1  7 2.26695287E-04-2.19287165E-04-2.14660297E-04 2.21924871E-04 8.54098312E-03
 1  8 5.67928908E-03-3.85134258E-03 8.36146696E-04 0.00000000E+00-9.13854371E-03
 1  9-6.07607694E-03-4.12047419E-03 8.94508613E-04 0.00000000E+00-1.48246911E-04
 1 10 1.59041961E-04-3.53688138E-05-2.63860082E-04 1.83316052E-04-8.03826586E-05
 1 11 0.00000000E+00 3.82918974E-05 2.82099372E-04 1.96324695E-04-8.59781381E-05
 1 12 0.00000000E+00 1.36176387E-04-1.45070638E-04 2.30218129E-05-2.45531258E-05
 2  1 6.76520889E-01 3.00227695E-02 7.16296358E-04 7.16899580E-06 0.00000000E+00
 2  2 7.23275296E-01 3.21111641E-02-7.84693432E-04-4.22716764E-06 0.00000000E+00
 2  3-7.21788809E-03-6.29480674E-03 2.82726636E-03 3.24585186E-03 0.00000000E+00
 2  4-7.68791849E-03-6.77088715E-03-3.00740352E-03-3.48240697E-03 0.00000000E+00
 2  5-7.98154625E-03-6.72214403E-03-1.75203201E-03 4.21154408E-03 0.00000000E+00
 2  6-7.48994485E-03-6.24815374E-03 1.65668968E-03-3.93174289E-03 0.00000000E+00
 2  7 1.03487019E-04 1.18388103E-04 1.16094719E-04 1.01510026E-04-9.24433360E-03
 2  8-6.13612788E-03 4.16183220E-03-9.02564303E-04 0.00000000E+00-8.65355440E-03
 2  9-5.74345986E-03-3.89555385E-03 8.44757632E-04 0.00000000E+00 1.66761014E-04
 2 10 1.56494275E-04 4.50461203E-05 2.82198578E-04-2.01095873E-04 8.65195029E-05
 2 11 0.00000000E+00 4.25833951E-05 2.63960151E-04 1.88413892E-04-8.09633138E-05
 2 12 0.00000000E+00-1.37840057E-04-1.28445639E-04-2.37181415E-05-2.21290400E-05
 3  1 1.00652652E-02-7.67251703E-03-2.42783984E-03 3.33226782E-03-0.00000000E+00
 3  2-9.77041597E-03 7.47835482E-03-2.38639006E-03 3.10956964E-03-0.00000000E+00
 3  3 1.50930221E-01 1.31452950E-02 4.25557275E-03-1.03644560E-03-0.00000000E+00
 3  4-1.58877010E-01-1.37861340E-02 4.45640335E-03-1.08207864E-03-0.00000000E+00
 3  5-6.66902982E-01-3.10540117E-02 1.73040076E-03 7.31847884E-04-0.00000000E+00
 3  6 6.98393498E-01 3.25153017E-02 1.80802334E-03 7.52163241E-04-0.00000000E+00
 3  7-1.52559804E-03 1.59939196E-03 6.01867863E-03-6.30595654E-03 1.60366956E-03
 3  8-1.63763417E-04 5.42816512E-05-6.41348205E-05-0.00000000E+00-1.79313853E-03
 3  9 1.58806635E-04 5.18793722E-05-6.95363062E-05-0.00000000E+00 2.66507047E-05
 3 10-2.72426042E-05 2.67505789E-03 1.88797043E-04-6.79302288E-05 5.03135704E-05
 3 11-0.00000000E+00-2.77132890E-03-1.94996673E-04-6.97064371E-05 5.27798466E-05
 3 12-0.00000000E+00-1.88203880E-04 1.97082008E-04-2.53037916E-06 2.61144665E-06
 4  1 6.00896049E-03-3.92466367E-03-7.99109430E-04 4.75244853E-03 0.00000000E+00
 4  2 6.47282065E-03-4.27889371E-03 9.12243681E-04-4.89950437E-03 0.00000000E+00
 4  3-1.83052251E-01-1.44653497E-02-4.42115252E-03 1.01465758E-03 0.00000000E+00
 4  4-1.75467464E-01-1.38238552E-02 4.21933934E-03-9.64981085E-04 0.00000000E+00
 4  5 6.92475778E-01 3.22163675E-02-1.76348030E-03-4.45995271E-04 0.00000000E+00
 4  6 6.60897977E-01 3.07419972E-02 1.67899063E-03 4.12005108E-04 0.00000000E+00
 4  7 1.70069620E-03 1.62468360E-03-6.31634885E-03-6.03118291E-03-4.03412237E-03
 4  8-1.00726080E-04 5.00056916E-05 1.18239514E-04 0.00000000E+00-3.95668784E-03
 4  9-1.08355804E-04-5.24744765E-05-1.15126543E-04 0.00000000E+00-1.32229538E-05
 4 10-1.19339026E-05-2.10556883E-03-1.36726943E-04 3.92530882E-05-5.38873685E-05
 4 11 0.00000000E+00-1.97874921E-03-1.27763710E-04-3.60374668E-05 5.15135508E-05
 4 12 0.00000000E+00 1.95357093E-04 1.86426906E-04 1.75493841E-06 1.62925017E-06
 5  1 5.86290580E-03-4.72593557E-03-2.61143993E-03-4.06192867E-03 0.00000000E+00
 5  2-5.72938045E-03 4.63317126E-03-2.56495154E-03-4.03613423E-03 0.00000000E+00
 5  3 6.87393014E-01 2.89493721E-02-4.79310922E-04-9.10593835E-04 0.00000000E+00
 5  4-6.78466033E-01-2.85821779E-02-4.67051711E-04-9.03989845E-04 0.00000000E+00
 5  5 1.57343336E-01 3.31024553E-04 4.13277147E-03-7.63194854E-04 0.00000000E+00
 5  6-1.54548592E-01-2.90324790E-04 4.07920563E-03-7.53135022E-04 0.00000000E+00
 5  7-6.08399794E-03 6.00332542E-03-1.23015026E-03 1.20534539E-03 1.28125902E-02
 5  8 4.21904286E-04 4.10030943E-05 4.01461136E-06 0.00000000E+00-1.34626794E-02
 5  9-4.49022722E-04 4.12405107E-05 5.10862346E-06 0.00000000E+00-7.06859735E-05
 5 10 7.54316038E-05-4.17089701E-04-1.09465415E-04 3.74785779E-05 3.79288084E-05
 5 11 0.00000000E+00 4.13055215E-04 1.15046674E-04 3.94795938E-05 4.09165001E-05
 5 12 0.00000000E+00 2.57141024E-05-2.54644774E-05 3.31093256E-06-3.67103935E-06
 6  1 9.61351703E-03-6.68188631E-03-3.45225616E-03-2.10797523E-03 0.00000000E+00
 6  2 9.70093523E-03-6.75063826E-03 3.48654126E-03 2.16063016E-03 0.00000000E+00
 6  3 6.70590634E-01 2.78737516E-02-7.24099347E-04-5.31869969E-04 0.00000000E+00
 6  4 6.79809881E-01 2.82658897E-02 7.28066559E-04 5.44565381E-04 0.00000000E+00
 6  5 1.78530795E-01 1.67313366E-03 4.05154574E-03-7.29201592E-04 0.00000000E+00
 6  6 1.80244699E-01 1.65990555E-03-4.10740673E-03 7.38948020E-04 0.00000000E+00
 6  7-6.06256937E-03-6.14426536E-03-1.57711945E-03-1.58999073E-03-5.37431229E-02
 6  8-2.25972936E-03-2.92297172E-05-9.54731466E-05 0.00000000E+00-5.38486688E-02
 6  9-2.26661399E-03 2.91404304E-05 9.59086873E-05 0.00000000E+00 4.03216039E-04
 6 10 4.04811227E-04 1.92325795E-04 4.96050882E-04-1.77869771E-04-2.44668883E-04
 6 11 0.00000000E+00 2.09988725E-04 4.98556029E-04 1.78816754E-04 2.45372749E-04
 6 12 0.00000000E+00 5.61971501E-06 5.61036524E-06-3.17153485E-05-3.19233199E-05
 7  1 1.27681549E-02-6.62396250E-03 4.95566422E-03-8.88954569E-04-0.00000000E+00
 7  2-6.30459492E-03 3.26136844E-03 2.69941186E-03-4.35042015E-04-0.00000000E+00
 7  3 2.77628092E-02 1.27002462E-03-7.17484797E-05 2.04964335E-05-0.00000000E+00
 7  4 2.90979197E-03-1.47133802E-06 2.06008101E-05-2.12103314E-05-0.00000000E+00
 7  5 6.77475681E-03-9.49179166E-05 1.52064732E-04-2.42563327E-05-0.00000000E+00
 7  6 3.70602414E-03 3.32274394E-04-1.06121268E-04-3.90644953E-05-0.00000000E+00
 7  7-2.65949644E-04-2.67366906E-05 3.27978291E-05-2.26466953E-04-4.57364706E-01
 7  8-2.05123804E-02-8.06642411E-04-7.67214608E-04-0.00000000E+00 8.73909638E-01
 7  9 3.91902856E-02-1.55627692E-03-1.46430240E-03-0.00000000E+00 4.14530368E-03
 7 10-7.92554710E-03 3.96150482E-02 6.51818350E-03-2.31394958E-03-2.04773521E-03
 7 11-0.00000000E+00-7.60699705E-02-1.24757834E-02-4.42725614E-03-3.91256689E-03
 7 12-0.00000000E+00-4.38973325E-04 8.44413912E-04-4.50769478E-04 8.63345068E-04
 8  1 7.29969106E-03-3.80195549E-03 2.39659827E-03-5.14041138E-04 0.00000000E+00
 8  2 1.32859122E-02-6.90468623E-03-4.79834452E-03 9.29815805E-04 0.00000000E+00
 8  3 4.44830057E-02 1.80138557E-03-1.38596333E-04 6.69777511E-05 0.00000000E+00
 8  4 5.23609740E-02 2.20396973E-03 1.54532548E-04-6.66183408E-05 0.00000000E+00
 8  5 1.60874011E-02 4.44002028E-04 4.01217873E-04 3.40643991E-05 0.00000000E+00
 8  6 1.70413315E-02 3.08787124E-04-4.16141744E-04-1.41397809E-05 0.00000000E+00
 8  7-4.24397654E-04-5.00169611E-04-3.48121819E-04-2.66662993E-04 8.72630308E-01
 8  8 3.91302225E-02 1.56531750E-03 1.46100557E-03 0.00000000E+00 4.54886636E-01
 8  9 2.03958602E-02-8.23808472E-04-7.60728479E-04 0.00000000E+00-7.91758657E-03
 8 10-4.12983670E-03-7.62580300E-02-1.24741434E-02 4.42516326E-03 3.90676515E-03
 8 11 0.00000000E+00-3.99475217E-02-6.51355577E-03-2.30980403E-03-2.03645390E-03
 8 12 0.00000000E+00 8.47564204E-04 4.44757306E-04 8.63781032E-04 4.51336919E-04
 9  1 1.25385137E-03-3.69975983E-04 3.41313031E-04-9.88980187E-05 0.00000000E+00
 9  2-1.72438888E-05-1.11784087E-06 2.09455078E-05 8.34283247E-07 0.00000000E+00
 9  3 3.51651537E-03 9.05305480E-05 7.22377471E-05 1.85994721E-05 0.00000000E+00
 9  4 1.54703877E-03-1.46489208E-05 6.26938209E-05-1.37040740E-05 0.00000000E+00
 9  5 4.14257097E-04-2.72051170E-05 3.91475299E-05-1.91145879E-06 0.00000000E+00
 9  6 4.29479385E-03 1.04720599E-04 1.25274789E-04-8.17072173E-06 0.00000000E+00
 9  7-4.87715848E-05-1.53938656E-05-9.73097180E-06 9.85372262E-05-3.39121074E-03
 9  8 2.64650977E-04 1.88836026E-04 1.73110995E-04 0.00000000E+00 8.69620602E-02
 9  9-6.58106117E-03 4.70788879E-03 4.34075549E-03 0.00000000E+00 2.31670330E-05
 9 10-6.10279374E-04-3.92857594E-02-1.70567514E-03 4.75815191E-05 4.31911576E-05
 9 11 0.00000000E+00 9.86152926E-01 4.27876591E-02 1.17551615E-03 1.07524408E-03
 9 12 0.00000000E+00 3.55595908E-04-8.92678935E-03 3.54677535E-04-8.90462083E-03
10  1 8.26944179E-05-3.06131435E-05 6.22710070E-06-8.71995947E-06-0.00000000E+00
10  2 1.25666021E-03-3.71325023E-04-3.40804434E-04 9.92870816E-05-0.00000000E+00
10  3 1.83030380E-03-7.56858241E-06-5.71313012E-05 1.52346209E-05-0.00000000E+00
10  4 3.65027957E-03 8.96208851E-05-6.74689408E-05-1.97528382E-05-0.00000000E+00
10  5 4.34132771E-03 1.02898763E-04-1.22561803E-04 8.04718255E-06-0.00000000E+00
10  6 7.57525731E-04-1.89599234E-05-2.92748003E-05 1.26369992E-06-0.00000000E+00
10  7-1.93139316E-05-5.01474276E-05 9.80723614E-05-1.89576342E-06 8.69806228E-02
10  8-6.58027925E-03-4.70775731E-03-4.34071353E-03-0.00000000E+00 3.53543695E-03
10  9-2.59472520E-04 1.86117495E-04 1.72605911E-04-0.00000000E+00-6.10486324E-04
10 10-2.54450396E-05 9.86150634E-01 4.27873392E-02-1.17538609E-03-1.07515471E-03
10 11-0.00000000E+00 3.92560448E-02 1.70212613E-03 4.60380360E-05 4.24434891E-05
10 12-0.00000000E+00-8.92676969E-03-3.55375287E-04-8.90460434E-03-3.54528019E-04
11  1-1.12376814E-01 2.90668713E-01 4.78433779E-02-7.58756302E-03 0.00000000E+00
11  2-1.12373971E-01 2.90661351E-01-4.78434321E-02 7.58769231E-03 0.00000000E+00
11  3-9.56294550E-02 2.39188578E-01 1.22077585E-02-6.11299659E-02 0.00000000E+00
11  4-9.56284477E-02 2.39185829E-01-1.22096422E-02 6.11287308E-02 0.00000000E+00
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
11  9 1.18057356E-01 2.89993565E-02-1.47189333E-02 0.00000000E+00 2.03667022E-02
11 10 2.03676391E-02-2.27970267E-02 5.88322339E-02-2.04192252E-02-1.21248138E-02
11 11 0.00000000E+00-2.27982642E-02 5.88354491E-02 2.04202453E-02 1.21254690E-02
11 12 0.00000000E+00 1.11922580E-02 1.11928568E-02 8.01199057E-03 8.01245328E-03
12  1 1.12308052E-01-3.02180718E-01 2.54735990E-02-8.20826379E-04 0.00000000E+00
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
12  6 4.66956430E-02-1.21803190E-01 4.83114263E-02-5.15215145E-02 0.00000000E+00
12  7-2.35298614E-02 2.35313699E-02 2.85546479E-02-2.85533681E-02-1.08103912E-01
12  8 2.78827792E-01-1.31928036E-02 3.99919579E-02 0.00000000E+00 1.08106510E-01
12  9-2.78834734E-01-1.31909615E-02 3.99933716E-02 0.00000000E+00 5.42376870E-02
12 10-5.42390483E-02-7.62616719E-02 2.00944377E-01-5.33708356E-02-3.73956373E-02
12 11 0.00000000E+00 7.62644666E-02-2.00951880E-01-5.33724160E-02-3.73969817E-02
12 12 0.00000000E+00 4.00425257E-02-4.00439624E-02 3.38612043E-02-3.38625786E-02
13  1-5.25036808E-03 1.72761094E-02-1.00491654E-01 9.00196586E-03 0.00000000E+00
13  2-5.25637013E-03 1.72924248E-02 1.00489999E-01-9.00221843E-03 0.00000000E+00
13  3 4.39222882E-02-1.14766645E-01-3.45233527E-02 2.00261352E-02 0.00000000E+00
13  4 4.39193033E-02-1.14758566E-01 3.45273616E-02-2.00237392E-02 0.00000000E+00
13  5 3.88472505E-02-1.01167820E-01 4.68638741E-02 6.08093486E-03 0.00000000E+00
13  6 3.88501354E-02-1.01175775E-01-4.68609885E-02-6.08428141E-03 0.00000000E+00
13  7-1.91159161E-02-1.91140625E-02-1.29862084E-02-1.29879250E-02-1.19461080E-01
13  8 3.12238817E-01 5.79193753E-02 5.62425095E-02 0.00000000E+00-1.19459796E-01
13  9 3.12235712E-01-5.79231127E-02-5.62429167E-02 0.00000000E+00 6.56829509E-02
13 10 6.56822883E-02-1.20175004E-01 3.22625926E-01-6.36078125E-02-5.36269947E-02
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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 2.86356089E-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 3.74788966E-03 2.40747624E-01
60 11 0.00000000E+00-1.06495672E-02 8.98017021E-02 3.74803260E-03 2.40744004E-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
 -1.24348990E+00 -1.20264929E+00 -3.74813254E-01  2.49855674E-03 -3.34202149E-03
 -2.52227347E-03  1.89859617E-03  1.19388822E-03  1.89131953E-04  3.02908199E-05
  1.90476804E-05  3.01747259E-06 -4.32188438E-13 -2.71771687E-13 -4.30532013E-14
 -1.39829749E+00 -1.35237246E+00 -4.21475425E-01  2.63123115E-03 -3.51948423E-03
 -2.65620725E-03 -1.32296181E-03 -8.31913890E-04 -1.31789137E-04 -2.17322282E-04
 -1.36658083E-04 -2.16489363E-05  7.88632553E-13  4.95913312E-13  7.85610004E-14
  4.93710563E-02  4.77495363E-02  1.48814448E-02 -8.77372500E-04  1.17355660E-03
  8.85700672E-04 -1.38276255E-04 -8.69518200E-05 -1.37746292E-05 -6.61856970E-03
 -4.16193423E-03 -6.59320307E-04 -3.23359876E-11 -2.03337367E-11 -3.22120552E-12
  6.59609738E-02  6.37945821E-02  1.98819848E-02 -1.20042923E-03  1.60567108E-03
  1.21182392E-03 -1.10723340E-04 -6.96258077E-05 -1.10298977E-05  7.31429091E-03
  4.59942240E-03  7.28625783E-04  3.26295583E-11  2.05183418E-11  3.25045008E-12
  1.58149707E-03  1.52955511E-03  4.76695518E-04 -1.10813495E-03  1.48222002E-03
  1.11865356E-03 -9.57116575E-04 -6.01860587E-04 -9.53448288E-05 -5.07589079E-03
 -3.19185634E-03 -5.05643671E-04 -3.20152687E-11 -2.01320601E-11 -3.18925655E-12
 -1.87917225E-02 -1.81745359E-02 -5.66420898E-03 -1.03628519E-03  1.38611517E-03
  1.04612179E-03  1.72666343E-03  1.08577230E-03  1.72004574E-04  4.65587962E-03
  2.92774204E-03  4.63803529E-04  3.23106941E-11  2.03178315E-11  3.21868587E-12
 -1.17539387E-03 -1.13678978E-03 -3.54287721E-04 -1.23405340E-03 -1.19352272E-03
 -3.71968900E-04 -4.32402963E-04 -4.18201320E-04 -1.30335085E-04 -4.63203266E-04
 -4.47990032E-04 -1.39618925E-04  4.36778320E-01  4.22432975E-01  1.31653907E-01
 -6.41727273E-04  8.58362071E-04  6.47818659E-04 -7.91707396E-03 -4.97846856E-03
 -7.88673063E-04 -1.41845051E-03 -8.91959748E-04 -1.41301410E-04  5.62545875E-13
  3.53743942E-13  5.60389836E-14  7.19532290E-01  6.95900305E-01  2.16881729E-01
 -1.16323880E-03  1.55592587E-03  1.17428046E-03  7.48169536E-03  4.70469081E-03
  7.45302068E-04  1.19542748E-03  7.51716879E-04  1.19084583E-04 -3.77489346E-13
 -2.37375431E-13 -3.76042564E-14 -8.03455390E-04 -7.77067074E-04 -2.42177865E-04
 -1.17901034E-03 -1.14028747E-03 -3.55377797E-04  1.23158504E+00  1.19113544E+00
  3.71224888E-01 -1.83396252E-03  2.45307303E-03  1.85137081E-03  9.26254594E-04
  5.82453745E-04  9.22704590E-05  9.53652123E-04  5.99682046E-04  9.49997114E-05
 -2.39343679E-13 -1.50505728E-13 -2.38426359E-14  1.23758066E+00  1.19693413E+00
  3.73032088E-01 -1.66151570E-03  2.22241147E-03  1.67728709E-03 -1.46736923E-03
 -9.22721151E-04 -1.46174533E-04 -1.42491647E-03 -8.96025717E-04 -1.41945528E-04
  3.38763084E-13  2.13023318E-13  3.37464726E-14 -1.54220860E-03 -1.49155701E-03
 -4.64853171E-04 -1.55590207E-03 -1.50480075E-03 -4.68980665E-04 -1.49864419E-03
 -1.44942341E-03 -4.51721968E-04 -1.48463474E-03 -1.43587408E-03 -4.47499234E-04
MO  2                     OCC NO =   2.00000000 ORB. ENERGY =   0.00000000
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 -6.19897284E-10 -5.99537665E-10 -1.86849703E-10  5.22351656E-10  5.05195781E-10
  1.57447458E-10  6.76725773E-10  6.54499706E-10  2.03978971E-10 -5.83826348E-10
 -5.64651427E-10 -1.75977186E-10  1.98354579E-10  1.91839913E-10  5.97881215E-11
  1.19261255E-10 -1.59521563E-10 -1.20393303E-10  3.99106778E-10  2.50969052E-10
  3.97577143E-11 -1.02194307E-10 -6.42625225E-11 -1.01802632E-11  8.52956429E-03
  5.36361892E-03  8.49687351E-04 -2.06525696E-10 -1.99742662E-10 -6.22510632E-11
 -1.22844434E-10  1.64314354E-10  1.24010494E-10  3.71423920E-10  2.33561328E-10
  3.70000384E-11 -1.36130116E-10 -8.56022703E-11 -1.35608378E-11  8.52619004E-03
  5.36149709E-03  8.49351218E-04  1.96673580E-11  1.90214124E-11  5.92814341E-12
 -2.17200615E-11 -2.10066978E-11 -6.54687016E-12 -3.94108598E-11 -3.81164678E-11
 -1.18792381E-11 -1.62985172E-11  2.18005834E-11  1.64532255E-11 -7.98165533E-11
 -5.01907906E-11 -7.95106449E-12  4.12284034E-11  2.59255264E-11  4.10703896E-12
 -3.81057753E-03 -2.39619341E-03 -3.79597294E-04  4.37170678E-11  4.22812447E-11
  1.31772172E-11  1.95527099E-11 -2.61533291E-11 -1.97383076E-11 -9.03519142E-11
 -5.68157082E-11 -9.00056274E-12  1.98611083E-11  1.24891979E-11  1.97849877E-12
 -3.81649249E-03 -2.39991289E-03 -3.80186523E-04 -3.39685713E-11 -3.28529233E-11
 -1.02388212E-11  2.87828249E-11  2.78374952E-11  8.67573133E-12  7.93773981E-12
  7.67703636E-12  2.39259691E-12 -7.40964977E-12 -7.16629067E-12 -2.23341979E-12
END DATA
B3LYP    ENERGY =        0.0000000000   VIRIAL(-V/T)  =   1.00000000
----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----