Distributed Data Interface kickoff program.
 Initiating 1 compute processes on 1 nodes to run the following command:
 E:\WinGAMESS/gamess.06.exe dempsey 

          ******************************************************
          *         GAMESS VERSION = 22 FEB 2006 (R2)          *
          *             FROM IOWA STATE UNIVERSITY             *
          * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
          *   M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA,   *
          *          K.A.NGUYEN, S.J.SU, T.L.WINDUS,           *
          *       TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY       *
          *         J.COMPUT.CHEM.  14, 1347-1363(1993)        *
          ******************* WINDOWS VERSION ******************

     SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
     AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
     CONTRIBUTIONS TO THE CODE:
     IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL,
     PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN,
     CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
     MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA,
     HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER,
     LYUDMILA SLIPCHENKO, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB.

     ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
     IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
     UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO
          NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
          KIYOSHI YAGI
     UNIVERSITY OF SOUTHERN DENMARK: FRANK JENSEN
     UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
     NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
     UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
     UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
     UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI
     UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
     MIE UNIVERSITY: HIROAKI UMEDA
     MICHIGAN STATE UNIVERSITY:
          KAROL KOWALSKI, MARTA WLOCH, PIOTR PIECUCH
     UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
     FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
          OLIVIER QUINET, BENOIT CHAMPAGNE
     UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
     INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE
     UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
 EXECUTION OF GAMESS BEGUN Tue Jul 11 18:33:08 2006

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $contrl icharg=1 scftyp=mcscf ispher=1 icut=10 inttyp=hondo nprint=-5 $end     
 INPUT CARD> $system mwords=30 timlim=100000 $end                                           
 INPUT CARD> $guess guess=moread norb=540 $end                                              
 INPUT CARD> $trans dirtrf=.t. $end                                                         
 INPUT CARD> $mcscf maxit=100 cistep=aldet $end                                             
 INPUT CARD> $det group=c1 ncore=88 nact=12 nels=12 nstate=3 wstate(1)=1,1 $end             
 INPUT CARD> $DATA                                                                          
 INPUT CARD> ret_trans_gas cc-pVDZ                                                          
 INPUT CARD>C1                                                                              
 INPUT CARD>C5          6.0      6.3623688095     -2.3183238118      0.6696052299           
 INPUT CARD>   S      8                                                                     
 INPUT CARD>     1      6665.0000000000  0.00069200                                         
 INPUT CARD>     2      1000.0000000000  0.00532900                                         
 INPUT CARD>     3       228.0000000000  0.02707700                                         
 INPUT CARD>     4        64.7100000000  0.10171800                                         
 INPUT CARD>     5        21.0600000000  0.27474000                                         
 INPUT CARD>     6         7.4950000000  0.44856400                                         
 INPUT CARD>     7         2.7970000000  0.28507400                                         
 INPUT CARD>     8         0.5215000000  0.01520400                                         
 INPUT CARD>   S      8                                                                     
 INPUT CARD>     1      6665.0000000000 -0.00014600                                         
 INPUT CARD>     2      1000.0000000000 -0.00115400                                         
 INPUT CARD>     3       228.0000000000 -0.00572500                                         
 INPUT CARD>     4        64.7100000000 -0.02331200                                         
 INPUT CARD>     5        21.0600000000 -0.06395500                                         
 INPUT CARD>     6         7.4950000000 -0.14998100                                         
 INPUT CARD>     7         2.7970000000 -0.12726200                                         
 INPUT CARD>     8         0.5215000000  0.54452900                                         
 INPUT CARD>   S      1                                                                     
 INPUT CARD>     1         0.1596000000  1.00000000                                         
 INPUT CARD>   P      3                                                                     
 INPUT CARD>     1         9.4390000000  0.03810900                                         
 INPUT CARD>     2         2.0020000000  0.20948000                                         
 INPUT CARD>     3         0.5456000000  0.50855700                                         
 INPUT CARD>   P      1                                                                     
 INPUT CARD>     1         0.1517000000  1.00000000                                         
 INPUT CARD>   D      1                                                                     
 INPUT CARD>     1         0.5500000000  1.00000000                                         
 INPUT CARD>                                                                                
 INPUT CARD>C6          6.0      6.3018810411     -2.8672623706     -0.5812893183           
 INPUT CARD>   S      8                                                                     
 INPUT CARD>     1      6665.0000000000  0.00069200                                         
 INPUT CARD>     2      1000.0000000000  0.00532900                                         
 INPUT CARD>     3       228.0000000000  0.02707700                                         
 INPUT CARD>     4        64.7100000000  0.10171800                                         
 INPUT CARD>     5        21.0600000000  0.27474000                                         
 INPUT CARD>     6         7.4950000000  0.44856400                                         
 INPUT CARD>     7         2.7970000000  0.28507400                                         
 INPUT CARD>     8         0.5215000000  0.01520400                                         
 INPUT CARD>   S      8                                                                     

 ..... DONE SETTING UP THE RUN .....
   30000000 WORDS OF MEMORY AVAILABLE


     RUN TITLE
     ---------
  ret_trans_gas cc-pVDZ                                                          

 THE POINT GROUP OF THE MOLECULE IS C1      
 THE ORDER OF THE PRINCIPAL AXIS IS     0
 *** WARNING! ATOM   1 SHELL    1 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   1 SHELL    2 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   1 SHELL    4 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   2 SHELL    7 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   2 SHELL    8 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   2 SHELL   10 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   3 SHELL   13 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   3 SHELL   14 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   3 SHELL   16 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   4 SHELL   19 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   4 SHELL   20 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   4 SHELL   22 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   5 SHELL   25 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   5 SHELL   26 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   5 SHELL   28 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   6 SHELL   31 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   6 SHELL   32 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   6 SHELL   34 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   7 SHELL   37 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   7 SHELL   38 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   7 SHELL   40 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   8 SHELL   43 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   8 SHELL   44 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   8 SHELL   46 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   9 SHELL   49 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   9 SHELL   50 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   9 SHELL   52 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  10 SHELL   55 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  10 SHELL   56 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  10 SHELL   58 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  11 SHELL   61 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  11 SHELL   62 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  11 SHELL   64 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  12 SHELL   67 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  12 SHELL   68 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  12 SHELL   70 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  13 SHELL   73 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  13 SHELL   74 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  13 SHELL   76 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  14 SHELL   79 TYPE S HAS NORMALIZATION   0.99945345
 *** WARNING! ATOM  14 SHELL   80 TYPE S HAS NORMALIZATION   1.99339932
 *** WARNING! ATOM  14 SHELL   82 TYPE P HAS NORMALIZATION   1.47563007
 *** WARNING! ATOM  15 SHELL   85 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  16 SHELL   88 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  17 SHELL   91 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  18 SHELL   94 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  19 SHELL   97 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  20 SHELL  100 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  21 SHELL  103 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  22 SHELL  106 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  23 SHELL  109 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  24 SHELL  112 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  25 SHELL  115 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  26 SHELL  118 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  27 SHELL  121 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  28 SHELL  124 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  29 SHELL  127 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  29 SHELL  128 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  29 SHELL  130 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  30 SHELL  133 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  30 SHELL  134 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  30 SHELL  136 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  31 SHELL  139 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  31 SHELL  140 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  31 SHELL  142 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  32 SHELL  145 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  32 SHELL  146 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  32 SHELL  148 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  33 SHELL  151 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  33 SHELL  152 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  33 SHELL  154 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  34 SHELL  157 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  34 SHELL  158 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  34 SHELL  160 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  35 SHELL  163 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  35 SHELL  164 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  35 SHELL  166 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  36 SHELL  169 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  36 SHELL  170 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  36 SHELL  172 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  37 SHELL  175 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  38 SHELL  178 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  39 SHELL  181 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  40 SHELL  184 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  41 SHELL  187 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  42 SHELL  190 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  43 SHELL  193 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  44 SHELL  196 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  45 SHELL  199 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  46 SHELL  202 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  47 SHELL  205 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  48 SHELL  208 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  49 SHELL  211 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  50 SHELL  214 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  51 SHELL  217 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  52 SHELL  220 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  52 SHELL  221 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  52 SHELL  223 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  53 SHELL  226 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  54 SHELL  229 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  55 SHELL  232 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  55 SHELL  233 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  55 SHELL  235 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  56 SHELL  238 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  57 SHELL  241 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  58 SHELL  244 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  58 SHELL  245 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  58 SHELL  247 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  59 SHELL  250 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  60 SHELL  253 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  61 SHELL  256 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  62 SHELL  259 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  63 SHELL  262 TYPE S HAS NORMALIZATION   1.70173870

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 C5          6.0    12.0231336828       -4.3809967551        1.2653704045
 C6          6.0    11.9088283749       -5.4183402153       -1.0984775312
 C7          6.0    10.2533407613       -4.4741702101       -3.0677176453
 C8          6.0     7.8387899092       -3.5854652486       -2.8663803952
 C9          6.0     6.3497390363       -2.6942186614       -4.9472202430
 C10         6.0     3.8791731185       -1.9730483920       -4.4437204445
 C11         6.0     2.1134535147       -1.0330076024       -6.1925576013
 C12         6.0    -0.3313171009       -0.3657909282       -5.5507722519
 C13         6.0    -2.1589479395        0.5946053141       -7.2406665311
 C14         6.0    -4.5598080170        1.1534332590       -6.2738214834
 C15         6.0    -6.5752190044        2.1120193669       -7.6577186612
 C19         6.0     7.4880607019       -2.5704987171       -7.5345531561
 C20         6.0    -1.5001938790        0.9680011345       -9.9721589962
 NZ          7.0    -8.8334788627        2.6151399441       -6.7124555855
 H53         1.0    11.0308837413       -4.6152638240       -4.9799566627
 H55         1.0     6.8995101960       -3.6075254166       -1.0299827366
 H57         1.0     3.2380717001       -2.1515262503       -2.4855645720
 H59         1.0     2.7043038002       -0.8173446763       -8.1589388616
 H61         1.0    -0.9091334871       -0.5996749676       -3.5795758240
 H63         1.0    -4.8730697448        0.8020978997       -4.2602814836
 H65         1.0    -6.3803972764        2.5129697220       -9.6744180483
 H38         1.0    -9.1257942696        2.2824215484       -4.8432627580
 H85         1.0     6.1742874468       -1.8675473288       -8.9700424401
 H87         1.0     8.1257519969       -4.4564222961       -8.1388405696
 H89         1.0     9.1596656467       -1.3340002430       -7.5396488483
 H91         1.0    -3.0082914558        1.8585535964      -11.0733259603
 H93         1.0    -1.0696445307       -0.8597088304      -10.8667480680
 H95         1.0     0.1898989946        2.1626046156      -10.1588618186
 C1          6.0    13.6557605745       -7.5869782706       -1.9451233920
 C4          6.0    13.8107888495       -5.3514713466        3.2508293277
 C18         6.0    10.4601459502       -2.1839878907        2.1376938488
 C32         6.0   -10.9562738977        3.6435086787       -8.1439497008
 C2          6.0    14.8216928216       -8.9027679065        0.3631991628
 C3          6.0    15.8994947241       -7.0554049058        2.2665552015
 C16         6.0    15.7494271745       -6.5443545048       -3.6657381127
 C17         6.0    12.1395591708       -9.5873512569       -3.4017731954
 H41         1.0    13.3495567265      -10.0539877564        1.2921757526
 H43         1.0    16.2807745981      -10.2336201537       -0.2962055620
 H45         1.0    16.8010745486       -8.0625508928        3.8457911403
 H47         1.0    17.3896836888       -5.8987279115        1.3834906180
 H49         1.0    12.6531932594       -6.3764413798        4.6640497902
 H51         1.0    14.6014400188       -3.7281694399        4.2896942304
 H67         1.0    16.9578830454       -5.1770484308       -2.6720604159
 H69         1.0    14.9754329688       -5.5833294552       -5.3419381405
 H71         1.0    16.9525802326       -8.0978730389       -4.3526799571
 H73         1.0    10.5432132973      -10.2918519013       -2.2689163675
 H75         1.0    13.3633054434      -11.2081741638       -3.8551151429
 H77         1.0    11.3814123802       -8.8693462904       -5.2006389937
 H79         1.0    11.5782854342       -0.9808018295        3.4126429840
 H81         1.0     8.8213433064       -2.8399879901        3.2512730675
 H83         1.0     9.7464691024       -1.0092147937        0.5867212142
 C30         6.0   -13.2588808347        3.9688809761       -6.4653321261
 H10         1.0   -10.3956316622        5.4773681761       -8.9610841105
 H10         1.0   -11.3904847052        2.3582767473       -9.7264689750
 C31         6.0   -15.5008343410        5.0934032398       -7.8794273920
 H11         1.0   -13.7936775755        2.1167322479       -5.6635483769
 H11         1.0   -12.7627776984        5.2014242195       -4.8540227205
 C32         6.0   -17.8109778029        5.4317557594       -6.2046332370
 H11         1.0   -14.9444505106        6.9325097783       -8.6924312570
 H11         1.0   -15.9769482716        3.8672438498       -9.4988965853
 H12         1.0   -19.3959420074        6.2476860505       -7.2705156324
 H12         1.0   -17.4085743339        6.7028676996       -4.6062278127
 H12         1.0   -18.4516497764        3.6139633972       -5.4191554394

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                    C5             C6             C7             C8        

  1  C5              0.0000000      1.3673805 *    2.4773466 *    3.1401651    
  2  C6              1.3673805 *    0.0000000      1.4501777 *    2.5406088 *  
  3  C7              2.4773466 *    1.4501777 *    0.0000000      1.3656863 *  
  4  C8              3.1401651      2.5406088 *    1.3656863 *    0.0000000    
  5  C9              4.5407266      3.8574493      2.4786102 *    1.4338152 *  
  6  C10             5.4151157      4.9510195      3.6958781      2.4114727 *  
  7  C11             6.7980533      6.2865313      4.9602849      3.7552191    
  8  C12             7.7631246      7.3928229      6.1502901      4.8593028    
  9  C13             9.1387045      8.7239541      7.4305776      6.1839548    
 10  C14            10.0747244      9.7745839      8.5553151      7.2517181    
 11  C15            11.4439336     11.1176345      9.8666574      8.5847802    
 12  C19             5.3256227      4.3981111      2.9569295 *    2.5348090 *  
 13  C20             9.7255556      9.1553698      7.7670912      6.6609683    
 14  NZ             12.3830860     12.1399404     10.9457742      9.6305076    
 15  H53             3.3486323      2.1483292 *    1.0949160 *    2.0979160 *  
 16  H55             2.9990124 *    2.8189312 *    2.1267143 *    1.0915798 *  
 17  H57             5.1907235      4.9578601      3.9226128      2.5580567 *  
 18  H59             7.2626143      6.6039656      5.1924361      4.1679760    
 19  H61             7.5769503      7.3644199      6.2585036      4.9059542    
 20  H63             9.7987708      9.6176849      8.5009901      7.1543716    
 21  H65            11.9023210     11.4838560     10.1672269      8.9449047    
 22  H38            12.1710042     12.0180394     10.9009867      9.5565554    
 23  H85             6.3785092      5.4854684      4.0394840      3.4690990    
 24  H87             5.3870779      4.2599151      2.9101495 *    2.8319513 *  
 25  H89             5.1581076      4.2902021      2.9489449 *    2.8326184 *  
 26  H91            10.8076490     10.2470805      8.8558417      7.7529519    
 27  H93             9.6276614      8.9279116      7.5228684      6.4982414    
 28  H95             9.3674425      8.8055888      7.4009930      6.3661172    
 29  C1              2.5516584 *    1.5402215 *    2.5115720 *    3.7678746    
 30  C4              1.5041652 *    2.5122489 *    3.8651365      4.6194417    
 31  C18             1.4996109 *    2.5396385 *    3.0113865      3.0799937    
 32  C32            13.8092062     13.5387565     12.3141785     11.0161082    
 33  C2              2.8542361 *    2.5247087 *    3.8252418      4.9490049    
 34  C3              2.5478115 *    2.8949838 *    4.3313827      5.3800041    
 35  C16             3.4652509      2.5161771 *    3.1239506      4.4893503    
 36  C17             3.7005313      2.5234077 *    2.8894257 *    3.9175524    
 37  H41             3.0830170      2.8634382 *    4.0897421      5.0063614    
 38  H43             3.9180287      3.4678062      4.6490112      5.8466511    
 39  H45             3.4717065      3.9377229      5.3847756      6.3813618    
 40  H47             2.9519042 *    3.1940007      4.5141645      5.6657108    
 41  H49             2.1120601 *    3.1162546      4.4007112      4.9549589    
 42  H51             2.1312368 *    3.3106045      4.5396498      5.2108029    
 43  H67             3.3671982      2.8015094 *    3.5734737      4.8996429    
 44  H69             3.8820914      2.7719112 *    2.8349516 *    4.1347515    
 45  H71             4.4171913      3.4784766      4.0874330      5.4387499    
 46  H73             3.7275854      2.7489700 *    3.1112531      3.8395991    
 47  H75             4.5713620      3.4795861      3.9472042      5.0091472    
 48  H77             4.1790386      2.8504603 *    2.6532565 *    3.5858675    
 49  H79             2.1410432 *    3.3531309      3.9583794      4.1056186    
 50  H81             2.1540816 *    3.1351595      3.5360292      3.3024574    
 51  H83             2.1826672 *    2.7474483 *    2.6783771 *    2.4933301 *  
 52  C30            14.6713329     14.4953678     13.3417062     12.0104854    
 53  H10            14.0443360     13.7792104     12.5242398     11.2476558    
 54  H10            14.1443433     13.7766700     12.5167645     11.2523776    
 55  C31            16.1460677     15.9436779     14.7598582     13.4414298    
 56  H11            14.5570702     14.3780098     13.2657615     11.9306042    
 57  H11            14.4302587     14.3520408     13.2458226     11.8986624    
 58  C32            17.0832094     16.9589898     15.8362301     14.4956398    
 59  H11            16.3480988     16.1491009     14.9362886     13.6323158    
 60  H11            16.4633455     16.1759164     14.9577293     13.6638703    
 61  H12            18.1237496     17.9778488     16.8316775     15.4988229    
 62  H12            16.9299769     16.8901084     15.8088082     14.4563851    
 63  H12            17.0434076     16.9172049     15.8304827     14.4876289    

                    C9             C10            C11            C12       

  1  C5              4.5407266      5.4151157      6.7980533      7.7631246    
  2  C6              3.8574493      4.9510195      6.2865313      7.3928229    
  3  C7              2.4786102 *    3.6958781      4.9602849      6.1502901    
  4  C8              1.4338152 *    2.4114727 *    3.7552191      4.8593028    
  5  C9              0.0000000      1.3877460 *    2.4964944 *    3.7576191    
  6  C10             1.3877460 *    0.0000000      1.4060463 *    2.4558083 *  
  7  C11             2.4964944 *    1.4060463 *    0.0000000      1.3833679 *  
  8  C12             3.7576191      2.4558083 *    1.3833679 *    0.0000000    
  9  C13             4.9774743      3.7744347      2.4821217 *    1.4118562 *  
 10  C14             6.1617348      4.8598113      3.7162995      2.4082494 *  
 11  C15             7.4368001      6.1782861      4.9508745      3.7255385    
 12  C19             1.4972420 *    2.5342156 *    3.0422507      4.4254784    
 13  C20             5.2992633      4.3685495      2.9628194 *    2.5209026 *  
 14  NZ              8.5627919      7.2520484      6.1122745      4.8071380    
 15  H53             2.6776893 *    4.0445144      5.1257454      6.4264750    
 16  H55             2.1482985 *    2.5624179 *    3.9665942      4.8277454    
 17  H57             2.1191377 *    1.0944173 *    2.1336836 *    2.6630229 *  
 18  H59             2.7561444 *    2.1507535 *    1.0925005 *    2.1313055 *  
 19  H61             4.0629234      2.6753969 *    2.1267056 *    1.0940269 *  
 20  H63             6.2309930      4.8597042      3.9569160      2.5738285 *  
 21  H65             7.6961655      6.5400686      5.2075668      4.1628154    
 22  H38             8.6025064      7.2440835      6.2418999      4.8746511    
 23  H85             2.1752511 *    2.6861295 *    2.6406555 *    3.9695198    
 24  H87             2.1460094 *    3.2558161      3.8032908      5.1565161    
 25  H89             2.1473494 *    3.2567735      3.7995648      5.1570166    
 26  H91             6.3903415      5.4500122      4.0444965      3.4543765    
 27  H93             5.1156276      4.3310371      2.9939557 *    2.8520975 *  
 28  H95             4.9836465      4.2127698      2.8811536 *    2.7950850 *  
 29  C1              4.9167838      6.1105850      7.3747657      8.5455915    
 30  C4              6.0320699      6.8845295      8.2770890      9.2010573    
 31  C18             4.3428590      4.9264302      6.2699157      7.0774173    
 32  C32             9.8983584      8.6197094      7.4178403      6.1641486    
 33  C2              6.2281406      7.3108135      8.6372754      9.7211567    
 34  C3              6.7406534      7.7655076      9.1331883     10.1693053    
 35  C16             5.4178003      6.7437413      7.8969761      9.1704805    
 36  C17             4.8333817      5.9704994      7.1289440      8.2859446    
 37  H41             6.3079551      7.2535948      8.5924003      9.5816657    
 38  H43             7.0422335      8.1849651      9.4681512     10.5960542    
 39  H45             7.7658714      8.7398165     10.1225001     11.1134071    
 40  H47             6.9446759      8.0584720      9.3835370     10.4869428    
 41  H49             6.3868167      7.0863291      8.4916762      9.3031109    
 42  H51             6.5771477      7.3766623      8.7449051      9.6293918    
 43  H67             5.8896623      7.1870190      8.3657561      9.6181022    
 44  H69             4.8182848      6.1931354      7.2336710      8.5583344    
 45  H71             6.3052796      7.6398927      8.7514007     10.0397857    
 46  H73             4.8059833      5.7566531      6.9437656      7.9825590    
 47  H75             5.8657632      7.0120033      8.1217386      9.2866493    
 48  H77             4.2173189      5.4073382      6.4439617      7.6615853    
 49  H79             5.2960256      5.8445544      7.1359635      7.8944961    
 50  H81             4.5319751      4.8612227      6.2039550      6.8460249    
 51  H83             3.5498889      4.1214545      5.4023299      6.2533571    
 52  C30            10.9885479      9.6581203      8.5557007      7.2315068    
 53  H10            10.0862541      8.8498521      7.6048302      6.4173114    
 54  H10            10.0833536      8.8521447      7.6014923      6.4194713    
 55  C31            12.3729342     11.0663035      9.9090694      8.6199009    
 56  H11            10.9657938      9.6209014      8.5856873      7.2443339    
 57  H11            10.9430754      9.5925099      8.5648620      7.2174143    
 58  C32            13.5054575     12.1641101     11.0846691      9.7514836    
 59  H11            12.5242182     11.2465955     10.0497841      8.8021582    
 60  H11            12.5477680     11.2744485     10.0711618      8.8277812    
 61  H12            14.4746709     13.1477091     12.0301973     10.7170546    
 62  H12            13.5212705     12.1649335     11.1437967      9.7932226    
 63  H12            13.5445062     12.1921316     11.1644607      9.8176603    

                    C13            C14            C15            C19       

  1  C5              9.1387045     10.0747244     11.4439336      5.3256227    
  2  C6              8.7239541      9.7745839     11.1176345      4.3981111    
  3  C7              7.4305776      8.5553151      9.8666574      2.9569295 *  
  4  C8              6.1839548      7.2517181      8.5847802      2.5348090 *  
  5  C9              4.9774743      6.1617348      7.4368001      1.4972420 *  
  6  C10             3.7744347      4.8598113      6.1782861      2.5342156 *  
  7  C11             2.4821217 *    3.7162995      4.9508745      3.0422507    
  8  C12             1.4118562 *    2.4082494 *    3.7255385      4.4254784    
  9  C13             0.0000000      1.4011917 *    2.4809288 *    5.3749674    
 10  C14             1.4011917 *    0.0000000      1.3896259 *    6.7063327    
 11  C15             2.4809288 *    1.3896259 *    0.0000000      7.8439168    
 12  C19             5.3749674      6.7063327      7.8439168      0.0000000    
 13  C20             1.4999569 *    2.5418870 *    3.0131193      5.2719341    
 14  NZ              3.7008725      2.4013950 *    1.3225610 *    9.0728724    
 15  H53             7.5992728      8.8234911     10.0738671      2.5520734 *  
 16  H55             6.2228670      7.1287963      8.5032775      3.4994285    
 17  H57             4.0743230      4.9096863      6.2887473      3.4993876    
 18  H59             2.7234920 *    4.1059842      5.1562054      2.7162693 *  
 19  H61             2.1424770 *    2.5739876 *    3.9631476      5.0212999    
 20  H63             2.1359501 *    1.0942476 *    2.1269888 *    6.9982127    
 21  H65             2.7711868 *    2.1642600 *    1.0929519 *    7.8979558    
 22  H38             3.9998665      2.6015585 *    2.0119618 *    9.2691261    
 23  H85             4.6883954      6.0709509      7.1018083      1.0948689 *  
 24  H87             6.0819631      7.4060659      8.5244271      1.1009585 *  
 25  H89             6.0779393      7.4087386      8.5241173      1.1002838 *  
 26  H91             2.1823816 *    2.6951513 *    2.6168117 *    6.3128168    
 27  H93             2.1462740 *    3.2331369      3.7208495      4.9433382    
 28  H95             2.1489788 *    3.2907713      3.8168722      4.8080180    
 29  C1              9.8302575     10.9341307     12.2513029      5.1427566    
 30  C4             10.5896262     11.4785314     12.8568231      6.7775021    
 31  C18             8.4488870      9.2793458     10.6443506      5.3584271    
 32  C32             4.9501322      3.7647021      2.4693659 *   10.3044104    
 33  C2             11.0541192     12.0766063     13.4236790      6.6148063    
 34  C3             11.5333605     12.5103828     13.8766141      7.2350032    
 35  C16            10.3758524     11.5758424     12.8455916      5.2654981    
 36  C17             9.5083691     10.6163294     11.8945023      4.9627835    
 37  H41            10.9312657     11.8752368     13.2305851      6.8644486    
 38  H43            11.8976578     12.9591906     14.2878164      7.2639852    
 39  H45            12.4928242     13.4251364     14.8009251      8.3066856    
 40  H47            11.8172337     12.8552783     14.2016041      7.2682597    
 41  H49            10.7113278     11.5042629     12.8929536      7.2936235    
 42  H51            11.0056936     11.8631500     13.2325992      7.3277808    
 43  H67            10.8402237     12.0212802     13.3011435      5.7996347    
 44  H69             9.6907231     10.9461439     12.1712129      4.4256892    
 45  H71            11.2149397     12.4335293     13.6843489      6.0394245    
 46  H73             9.2352900     10.2493187     11.5445076      5.2031925    
 47  H75            10.4732709     11.5924544     12.8474832      5.8608907    
 48  H77             8.8083687      9.9807141     11.2139170      4.1085706    
 49  H79             9.2369324     10.0239723     11.3701484      6.2411107    
 50  H81             8.2396147      8.9449748     10.3234684      5.7528240    
 51  H83             7.5873609      8.4736738      9.8163506      4.5365373    
 52  C30             6.1529319      4.8395072      3.7246356     11.5251635    
 53  H10             5.1481133      4.0981227      2.7810712 *   10.4051589    
 54  H10             5.1444908      4.1000333      2.7763986 *   10.3899044    
 55  C31             7.4584550      6.2120854      4.9811411     12.8247024    
 56  H11             6.2651347      4.9234739      3.9629293     11.5741502    
 57  H11             6.2469829      4.8985573      3.9490600     11.5656949    
 58  C32             8.6865284      7.3687306      6.2473040     14.0590566    
 59  H11             7.5904335      6.4178576      5.1401554     12.9065605    
 60  H11             7.6088788      6.4402625      5.1540686     12.9178856    
 61  H12             9.5994588      8.3176107      7.1316251     14.9728147    
 62  H12             8.8041203      7.4587320      6.4322593     14.1441155    
 63  H12             8.8213476      7.4793533      6.4446014     14.1557739    

                    C20            NZ             H53            H55       

  1  C5              9.7255556     12.3830860      3.3486323      2.9990124 *  
  2  C6              9.1553698     12.1399404      2.1483292 *    2.8189312 *  
  3  C7              7.7670912     10.9457742      1.0949160 *    2.1267143 *  
  4  C8              6.6609683      9.6305076      2.0979160 *    1.0915798 *  
  5  C9              5.2992633      8.5627919      2.6776893 *    2.1482985 *  
  6  C10             4.3685495      7.2520484      4.0445144      2.5624179 *  
  7  C11             2.9628194 *    6.1122745      5.1257454      3.9665942    
  8  C12             2.5209026 *    4.8071380      6.4264750      4.8277454    
  9  C13             1.4999569 *    3.7008725      7.5992728      6.2228670    
 10  C14             2.5418870 *    2.4013950 *    8.8234911      7.1287963    
 11  C15             3.0131193      1.3225610 *   10.0738671      8.5032775    
 12  C19             5.2719341      9.0728724      2.5520734 *    3.4994285    
 13  C20             0.0000000      4.3352441      7.7253143      6.9290500    
 14  NZ              4.3352441      0.0000000     11.2239629      9.4445762    
 15  H53             7.7253143     11.2239629      0.0000000      3.0713293    
 16  H55             6.9290500      9.4445762      3.0713293      0.0000000    
 17  H57             4.9706537      7.2230281      4.5219091      2.2228458 *  
 18  H59             2.6006802 *    6.4158174      5.1267977      4.6195349    
 19  H61             3.4970602      4.8194430      6.7072049      4.6290914    
 20  H63             3.5113357      2.6450987 *    8.8990163      6.8685749    
 21  H65             2.7133928 *    2.0358728 *   10.2611602      8.9888924    
 22  H38             4.9126081      1.0165207 *   11.2739399      9.2574711    
 23  H85             4.3618536      8.3741231      3.6300656      4.3184891    
 24  H87             5.9268858      9.7526244      2.2726033 *    3.8437417    
 25  H89             5.9128051      9.7580228      2.4145896 *    3.8398354    
 26  H91             1.0947718 *    3.8714089      8.7935487      8.0063538    
 27  H93             1.1006615 *    5.0093229      7.3929924      6.8552431    
 28  H95             1.0996641 *    5.1170059      7.2997217      6.7280411    
 29  C1             10.1420506     13.3093766      2.6422471 *    4.1774998    
 30  C4             11.2156786     13.7534867      4.6137371      4.3998939    
 31  C18             9.1600154     11.5161509      3.9916171      2.6320258 *  
 32  C32             5.2896061      1.4600859 *   12.5410908     10.8708908    
 33  C2             11.4802891     14.4174751      4.1432328      5.0961040    
 34  C3             12.0311952     14.8345482      4.7968566      5.3902036    
 35  C16            10.5006136     13.9756713      2.7857658 *    5.1276484    
 36  C17             9.7665578     12.9592228      2.8221315 *    4.3906350    
 37  H41            11.4586680     14.1664218      4.5612380      4.9796787    
 38  H43            12.2429160     15.3094612      4.7645001      6.0901768    
 39  H45            13.0420781     15.7212851      5.8705941      6.2983520    
 40  H47            12.2162057     15.2057639      4.8086776      5.8237922    
 41  H49            11.4536967     13.7173368      5.2583418      4.5272891    
 42  H51            11.6505206     14.1051329      5.2775247      4.9537673    
 43  H67            10.9956064     14.4169225      3.3789245      5.4567050    
 44  H69             9.6971663     13.3448966      2.1578269 *    4.9561423    
 45  H71            11.2787212     14.8288461      3.6504997      6.0859469    
 46  H73             9.6299776     12.5426359      3.3389036      4.0815915    
 47  H75            10.6705162     13.9199333      3.7482759      5.4874401    
 48  H77             8.9410065     12.3290445      2.2618096 *    4.2718923    
 49  H79             9.9563737     12.2065551      4.8483926      3.6863392    
 50  H81             9.1026804     11.1092827      4.6067855      2.5163314 *  
 51  H83             8.2301399     10.7362800      3.5750305      2.2118169 *  
 52  C30             6.6846175      2.4524307 *   13.6553012     11.7532839    
 53  H10             5.3046021      2.0960364 *   12.7091384     11.1574810    
 54  H10             5.2867716      2.0960052 *   12.6768318     11.1723289    
 55  C31             7.8027432      3.8143822     15.0289806     13.2230424    
 56  H11             6.9201626      2.6958030 *   13.6158644     11.6231838    
 57  H11             6.9191415      2.6765087 *   13.6207546     11.5795112    
 58  C32             9.1680784      4.9862622     16.1749621     14.1903774    
 59  H11             7.8125114      4.0957075     15.1704285     13.4598819    
 60  H11             7.8168992      4.1113079     15.1699229     13.5010429    
 61  H12             9.9765245      5.9180958     17.1394790     15.2226576    
 62  H12             9.3883632      5.1490327     16.1987245     14.1001332    
 63  H12             9.3931990      5.1626519     16.1995051     14.1409791    

                    H57            H59            H61            H63       

  1  C5              5.1907235      7.2626143      7.5769503      9.7987708    
  2  C6              4.9578601      6.6039656      7.3644199      9.6176849    
  3  C7              3.9226128      5.1924361      6.2585036      8.5009901    
  4  C8              2.5580567 *    4.1679760      4.9059542      7.1543716    
  5  C9              2.1191377 *    2.7561444 *    4.0629234      6.2309930    
  6  C10             1.0944173 *    2.1507535 *    2.6753969 *    4.8597042    
  7  C11             2.1336836 *    1.0925005 *    2.1267056 *    3.9569160    
  8  C12             2.6630229 *    2.1313055 *    1.0940269 *    2.5738285 *  
  9  C13             4.0743230      2.7234920 *    2.1424770 *    2.1359501 *  
 10  C14             4.9096863      4.1059842      2.5739876 *    1.0942476 *  
 11  C15             6.2887473      5.1562054      3.9631476      2.1269888 *  
 12  C19             3.4993876      2.7162693 *    5.0212999      6.9982127    
 13  C20             4.9706537      2.6006802 *    3.4970602      3.5113357    
 14  NZ              7.2230281      6.4158174      4.8194430      2.6450987 *  
 15  H53             4.5219091      5.1267977      6.7072049      8.8990163    
 16  H55             2.2228458 *    4.6195349      4.6290914      6.8685749    
 17  H57             0.0000000      3.0970265      2.4136756 *    4.6634939    
 18  H59             3.0970265      0.0000000      3.0890028      4.5900968    
 19  H61             2.4136756 *    3.0890028      0.0000000      2.2538925 *  
 20  H63             4.6634939      4.5900968      2.2538925 *    0.0000000    
 21  H65             6.8169878      5.1826817      4.6365829      3.1087528    
 22  H38             7.0617671      6.7051890      4.6560652      2.4027731 *  
 23  H85             3.7698247      1.9659203 *    4.7578739      6.5102343    
 24  H87             4.1384738      3.4553042      5.7310299      7.6988401    
 25  H89             4.1423930      3.4425878      5.7386370      7.7092032    
 26  H91             6.0067431      3.6772233      4.3187362      3.7794916    
 27  H93             5.0332921      2.4580674 *    3.8595948      4.1287034    
 28  H95             4.9296652      2.3188606 *    3.8205375      4.1760730    
 29  C1              6.2246285      7.5650852      8.5920850     10.8326875    
 30  C4              6.5866778      8.7609625      8.9477929     11.1425401    
 31  C18             4.5377968      6.8597671      6.7862260      8.9328866    
 32  C32             8.6481098      7.6045334      6.2564585      4.1045147    
 33  C2              7.2533003      8.9309071      9.6412802     11.8734530    
 34  C3              7.6124736      9.4915782     10.0178673     12.2495033    
 35  C16             7.0446942      7.9051844      9.3599217     11.5889965    
 36  C17             6.1568451      7.2666593      8.3850522     10.5584751    
 37  H41             7.0791644      8.9798207      9.4132324     11.6027285    
 38  H43             8.2018314      9.6827779     10.5714511     12.7989381    
 39  H45             8.5159948     10.5215223     10.9026190     13.1131248    
 40  H47             8.0127856      9.6498892     10.4176535     12.6603201    
 41  H49             6.6434701      9.0783283      8.9376941     11.0792203    
 42  H51             7.0505015      9.2414291      9.3514885     11.5074084    
 43  H67             7.4353036      8.4050503      9.7719742     12.0073471    
 44  H69             6.6453748      7.1238877      8.8589738     11.0483633    
 45  H71             7.9716808      8.7034309     10.2592373     12.4730683    
 46  H73             5.7890378      7.2152140      7.9695634     10.1058037    
 47  H75             7.2251378      8.1997983      9.4116028     11.5571169    
 48  H77             5.7681469      6.4567970      7.8858566     10.0212996    
 49  H79             5.4409770      7.7172075      7.5761480      9.6522219    
 50  H81             4.2518398      6.9340838      6.4019880      8.4870725    
 51  H83             3.8562120      5.9427212      6.0582734      8.2066026    
 52  C30             9.5464423      8.8643037      7.1334105      4.8848704    
 53  H10             8.9493597      7.7026680      6.6069794      4.5661094    
 54  H10             8.9611395      7.6904728      6.6177312      4.5760095    
 55  C31            11.0080234     10.1298697      8.5951418      6.3603253    
 56  H11             9.4424870      8.9651305      7.0548137      4.8290045    
 57  H11             9.4024338      8.9551217      7.0160572      4.7905622    
 58  C32            12.0019468     11.3957230      9.5975514      7.3440137    
 59  H11            11.2460938     10.2039780      8.8526976      6.6655039    
 60  H11            11.2831388     10.2164111      8.8868819      6.6964308    
 61  H12            13.0240089     12.2869991     10.6135528      8.3608290    
 62  H12            11.9409113     11.5173968      9.5635183      7.3339774    
 63  H12            11.9773147     11.5297179      9.5966360      7.3635050    

                    H65            H38            H85            H87       

  1  C5             11.9023210     12.1710042      6.3785092      5.3870779    
  2  C6             11.4838560     12.0180394      5.4854684      4.2599151    
  3  C7             10.1672269     10.9009867      4.0394840      2.9101495 *  
  4  C8              8.9449047      9.5565554      3.4690990      2.8319513 *  
  5  C9              7.6961655      8.6025064      2.1752511 *    2.1460094 *  
  6  C10             6.5400686      7.2440835      2.6861295 *    3.2558161    
  7  C11             5.2075668      6.2418999      2.6406555 *    3.8032908    
  8  C12             4.1628154      4.8746511      3.9695198      5.1565161    
  9  C13             2.7711868 *    3.9998665      4.6883954      6.0819631    
 10  C14             2.1642600 *    2.6015585 *    6.0709509      7.4060659    
 11  C15             1.0929519 *    2.0119618 *    7.1018083      8.5244271    
 12  C19             7.8979558      9.2691261      1.0948689 *    1.1009585 *  
 13  C20             2.7133928 *    4.9126081      4.3618536      5.9268858    
 14  NZ              2.0358728 *    1.0165207 *    8.3741231      9.7526244    
 15  H53            10.2611602     11.2739399      3.6300656      2.2726033 *  
 16  H55             8.9888924      9.2574711      4.3184891      3.8437417    
 17  H57             6.8169878      7.0617671      3.7698247      4.1384738    
 18  H59             5.1826817      6.7051890      1.9659203 *    3.4553042    
 19  H61             4.6365829      4.6560652      4.7578739      5.7310299    
 20  H63             3.1087528      2.4027731 *    6.5102343      7.6988401    
 21  H65             0.0000000      2.9430258 *    7.0463122      8.5549942    
 22  H38             2.9430258 *    0.0000000      8.6685800      9.9548452    
 23  H85             7.0463122      8.6685800      0.0000000      1.7710752 *  
 24  H87             8.5549942      9.9548452      1.7710752 *    0.0000000    
 25  H89             8.5466627      9.9663486      1.7743765 *    1.7691882 *  
 26  H91             1.9626913 *    4.6259049      5.3608394      6.9493093    
 27  H93             3.3884169      5.5766572      3.9982758      5.4207267    
 28  H95             3.4912160      5.6760789      3.8694518      5.5719567    
 29  C1             12.5583313     13.2273515      6.2171868      4.6957887    
 30  C4             13.3515882     13.4901542      7.8454625      6.7528768    
 31  C18            11.1654054     11.2540914      6.3025549      5.7048280    
 32  C32             2.6224510 *    2.1231649 *    9.5326886     10.9698408    
 33  C2             13.8053556     14.2553893      7.6936867      6.1913804    
 34  C3             14.3028126     14.6268421      8.3293684      7.0095124    
 35  C16            13.0468593     13.9814516      6.2990204      4.8061569    
 36  C17            12.1682307     12.9100233      5.9443699      4.2623211    
 37  H41            13.6714833     13.9503409      7.9167360      6.4282501    
 38  H43            14.6263207     15.1793714      8.3228614      6.7225786    
 39  H45            15.2639738     15.4708174      9.4001940      8.0583945    
 40  H47            14.5696898     15.0492487      8.3541515      7.0715084    
 41  H49            13.4591202     13.3839921      8.3367642      7.2576076    
 42  H51            13.7401333     13.8247975      8.3720362      7.4261004    
 43  H67            13.5209159     14.4021403      6.8364972      5.5098388    
 44  H69            12.3014298     13.4184563      5.4077239      3.9603787    
 45  H71            13.8533179     14.8553995      7.0264814      5.4355564    
 46  H73            11.8942932     12.4284515      6.1476075      4.5629800    
 47  H75            13.0905646     13.8875733      6.7992949      5.0582376    
 48  H77            11.4117623     12.3541659      5.0299054      3.2922418    
 49  H79            11.9034525     11.9207970      7.1648413      6.6397870    
 50  H81            10.9326094     10.7653479      6.6371802      6.0989003    
 51  H83            10.2852862     10.5369000      5.4180347      5.0381841    
 52  C30             4.0898057      2.5133223 *   10.8188667     12.1950833    
 53  H10             2.6679462 *    2.8387104 *    9.5912567     11.1303215    
 54  H10             2.6526308 *    2.8487376 *    9.5684699     10.9712646    
 55  C31             5.1049288      4.0217836     12.0607747     13.4860492    
 56  H11             4.4652277      2.5095199 *   10.9160303     12.1802168    
 57  H11             4.4651642      2.4678243 *   10.9159969     12.3014613    
 58  C32             6.5073073      4.9416216     13.3476532     14.7243622    
 59  H11             5.1261857      4.4367711     12.1078619     13.6179473    
 60  H11             5.1294354      4.4628470     12.1116264     13.5129255    
 61  H12             7.2775101      5.9656565     14.2247534     15.6333645    
 62  H12             6.7945717      4.9697879     13.4773692     14.8642388    
 63  H12             6.7981172      4.9943859     13.4820047     14.7685596    

                    H89            H91            H93            H95       

  1  C5              5.1581076     10.8076490      9.6276614      9.3674425    
  2  C6              4.2902021     10.2470805      8.9279116      8.8055888    
  3  C7              2.9489449 *    8.8558417      7.5228684      7.4009930    
  4  C8              2.8326184 *    7.7529519      6.4982414      6.3661172    
  5  C9              2.1473494 *    6.3903415      5.1156276      4.9836465    
  6  C10             3.2567735      5.4500122      4.3310371      4.2127698    
  7  C11             3.7995648      4.0444965      2.9939557 *    2.8811536 *  
  8  C12             5.1570166      3.4543765      2.8520975 *    2.7950850 *  
  9  C13             6.0779393      2.1823816 *    2.1462740 *    2.1489788 *  
 10  C14             7.4087386      2.6951513 *    3.2331369      3.2907713    
 11  C15             8.5241173      2.6168117 *    3.7208495      3.8168722    
 12  C19             1.1002838 *    6.3128168      4.9433382      4.8080180    
 13  C20             5.9128051      1.0947718 *    1.1006615 *    1.0996641 *  
 14  NZ              9.7580228      3.8714089      5.0093229      5.1170059    
 15  H53             2.4145896 *    8.7935487      7.3929924      7.2997217    
 16  H55             3.8398354      8.0063538      6.8552431      6.7280411    
 17  H57             4.1423930      6.0067431      5.0332921      4.9296652    
 18  H59             3.4425878      3.6772233      2.4580674 *    2.3188606 *  
 19  H61             5.7386370      4.3187362      3.8595948      3.8205375    
 20  H63             7.7092032      3.7794916      4.1287034      4.1760730    
 21  H65             8.5466627      1.9626913 *    3.3884169      3.4912160    
 22  H38             9.9663486      4.6259049      5.5766572      5.6760789    
 23  H85             1.7743765 *    5.3608394      3.9982758      3.8694518    
 24  H87             1.7691882 *    6.9493093      5.4207267      5.5719567    
 25  H89             0.0000000      6.9145964      5.6977753      5.2796732    
 26  H91             6.9145964      0.0000000      1.7701732 *    1.7675719 *  
 27  H93             5.6977753      1.7701732 *    0.0000000      1.7726989 *  
 28  H95             5.2796732      1.7675719 *    1.7726989 *    0.0000000    
 29  C1              5.0372927     11.2284477      9.7817537      9.8126257    
 30  C4              6.5713383     12.2975071     11.1115784     10.8682469    
 31  C18             5.1866036     10.2101317      9.2235654      8.7845993    
 32  C32            10.9705961      4.5809067      5.9267389      6.0449119    
 33  C2              6.5198374     12.5729272     11.1421297     11.1911371    
 34  C3              6.9867712     13.1222671     11.8188157     11.6677774    
 35  C16             4.8953882     11.5614419     10.1382809     10.0414184    
 36  C17             5.1338262     10.8361087      9.2625771      9.5620746    
 37  H41             6.9319088     12.5493520     11.1037422     11.2697111    
 38  H43             7.1464579     13.3289136     11.8403764     11.9488018    
 39  H45             8.0826133     14.1342773     12.8286181     12.7070352    
 40  H47             6.8628465     13.2972575     12.0230056     11.7620709    
 41  H49             7.2278950     12.5311390     11.3490484     11.2001677    
 42  H51             7.0059213     12.7149798     11.6362299     11.2399354    
 43  H67             5.2725451     12.0523425     10.7252634     10.4649801    
 44  H69             3.9850202     10.7364935      9.3213431      9.1932918    
 45  H71             5.7150228     12.3280573     10.8400599     10.8446047    
 46  H73             5.5484918     10.6992425      9.1311294      9.5333575    
 47  H75             6.0043709     11.7242456     10.1038740     10.4778911    
 48  H77             4.3375935      9.9934653      8.3885511      8.7199979    
 49  H79             5.9382829     10.9818427     10.0944746      9.5216928    
 50  H81             5.7684315     10.1404872      9.1819750      8.8446952    
 51  H83             4.3149112      9.2698913      8.3367274      7.7926812    
 52  C30            12.2040015      6.0511985      7.3184510      7.4419421    
 53  H10            10.9837730      4.4942753      6.0512555      5.9039627    
 54  H10            11.1092414      4.5003378      5.7526072      6.1332200    
 55  C31            13.4869335      7.0348511      8.4108037      8.5324726    
 56  H11            12.3229381      6.3865557      7.4430526      7.7727899    
 57  H11            12.1885257      6.3722372      7.6615576      7.5793918    
 58  C32            14.7314177      8.4600774      9.7803363      9.9050170    
 59  H11            13.4984031      6.9780319      8.4991297      8.4328832    
 60  H11            13.6230098      6.9943486      8.3072874      8.6096390    
 61  H12            15.6351696      9.2003966     10.5742953     10.6971790    
 62  H12            14.7702801      8.7379789     10.0870027     10.0564842    
 63  H12            14.8863832      8.7522210      9.9257645     10.2074794    

                    C1             C4             C18            C32       

  1  C5              2.5516584 *    1.5041652 *    1.4996109 *   13.8092062    
  2  C6              1.5402215 *    2.5122489 *    2.5396385 *   13.5387565    
  3  C7              2.5115720 *    3.8651365      3.0113865     12.3141785    
  4  C8              3.7678746      4.6194417      3.0799937     11.0161082    
  5  C9              4.9167838      6.0320699      4.3428590      9.8983584    
  6  C10             6.1105850      6.8845295      4.9264302      8.6197094    
  7  C11             7.3747657      8.2770890      6.2699157      7.4178403    
  8  C12             8.5455915      9.2010573      7.0774173      6.1641486    
  9  C13             9.8302575     10.5896262      8.4488870      4.9501322    
 10  C14            10.9341307     11.4785314      9.2793458      3.7647021    
 11  C15            12.2513029     12.8568231     10.6443506      2.4693659 *  
 12  C19             5.1427566      6.7775021      5.3584271     10.3044104    
 13  C20            10.1420506     11.2156786      9.1600154      5.2896061    
 14  NZ             13.3093766     13.7534867     11.5161509      1.4600859 *  
 15  H53             2.6422471 *    4.6137371      3.9916171     12.5410908    
 16  H55             4.1774998      4.3998939      2.6320258 *   10.8708908    
 17  H57             6.2246285      6.5866778      4.5377968      8.6481098    
 18  H59             7.5650852      8.7609625      6.8597671      7.6045334    
 19  H61             8.5920850      8.9477929      6.7862260      6.2564585    
 20  H63            10.8326875     11.1425401      8.9328866      4.1045147    
 21  H65            12.5583313     13.3515882     11.1654054      2.6224510 *  
 22  H38            13.2273515     13.4901542     11.2540914      2.1231649 *  
 23  H85             6.2171868      7.8454625      6.3025549      9.5326886    
 24  H87             4.6957887      6.7528768      5.7048280     10.9698408    
 25  H89             5.0372927      6.5713383      5.1866036     10.9705961    
 26  H91            11.2284477     12.2975071     10.2101317      4.5809067    
 27  H93             9.7817537     11.1115784      9.2235654      5.9267389    
 28  H95             9.8126257     10.8682469      8.7845993      6.0449119    
 29  C1              0.0000000      2.9943882 *    3.9626033     14.6869475    
 30  C4              2.9943882 *    0.0000000      2.5100428 *   15.1917015    
 31  C18             3.9626033      2.5100428 *    0.0000000     12.9441444    
 32  C32            14.6869475     15.1917015     12.9441444      0.0000000    
 33  C2              1.5354398 *    2.4804837 *    4.3416382     15.8248260    
 34  C3              2.5408858 *    1.5185522 *    3.8645820     16.2594192    
 35  C16             1.5365306 *    3.8532024      4.7528577     15.3099804    
 36  C17             1.5357256 *    4.2661273      4.9730250     14.3069937    
 37  H41             2.1599251 *    2.7067155 *    4.4589423     15.5854628    
 38  H43             2.1569632 *    3.4505304      5.4121191     16.7007083    
 39  H45             3.4963306      2.1590004 *    4.6640446     17.1575562    
 40  H47             2.7937373 *    2.1557029 *    4.1797168     16.6107694    
 41  H49             3.5949683      1.1084695 *    2.8383144 *   15.1704254    
 42  H51             3.9122510      1.1023511 *    2.6013742 *   15.5377640    
 43  H67             2.1972146 *    3.5504303      4.5617637     15.7597475    
 44  H69             2.2006709 *    4.5903132      4.9609692     14.6405207    
 45  H71             2.1771231 *    4.5897373      5.7787196     16.1476069    
 46  H73             2.1888458 *    4.2844408      4.8834366     13.9097966    
 47  H75             2.1719911 *    4.8786485      5.9347655     15.2492001    
 48  H77             2.2083569 *    5.0119715      5.2757108     13.6380676    
 49  H79             4.6333429      2.5985247 *    1.1003055 *   13.6230560    
 50  H81             4.5184438      2.9559235 *    1.1044563 *   12.5565741    
 51  H83             4.2650429      3.4486510      1.0966798 *   12.1420065    
 52  C30            15.6833719     15.9986638     13.7429490      1.5176987 *  
 53  H10            14.9521401     15.4493059     13.1428146      1.1030609 *  
 54  H10            14.8431326     15.5451586     13.3751116      1.1030176 *  
 55  C31            17.1155513     17.4880814     15.2204076      2.5281825 *  
 56  H11            15.5316934     15.8510164     13.6728949      2.1517610 *  
 57  H11            15.6079849     15.7265092     13.4157923      2.1504514 *  
 58  C32            18.1607779     18.3741123     16.1103875      3.8866886    
 59  H11            17.3446977     17.7128317     15.3898324      2.7509030 *  
 60  H11            17.2803406     17.8266731     15.6169844      2.7544227 *  
 61  H12            19.1688773     19.4282736     17.1554132      4.6966568    
 62  H12            18.1491140     18.1908409     15.8852122      4.2170923    
 63  H12            18.0883884     18.3038165     16.1083340      4.2203681    

                    C2             C3             C16            C17       

  1  C5              2.8542361 *    2.5478115 *    3.4652509      3.7005313    
  2  C6              2.5247087 *    2.8949838 *    2.5161771 *    2.5234077 *  
  3  C7              3.8252418      4.3313827      3.1239506      2.8894257 *  
  4  C8              4.9490049      5.3800041      4.4893503      3.9175524    
  5  C9              6.2281406      6.7406534      5.4178003      4.8333817    
  6  C10             7.3108135      7.7655076      6.7437413      5.9704994    
  7  C11             8.6372754      9.1331883      7.8969761      7.1289440    
  8  C12             9.7211567     10.1693053      9.1704805      8.2859446    
  9  C13            11.0541192     11.5333605     10.3758524      9.5083691    
 10  C14            12.0766063     12.5103828     11.5758424     10.6163294    
 11  C15            13.4236790     13.8766141     12.8455916     11.8945023    
 12  C19             6.6148063      7.2350032      5.2654981      4.9627835    
 13  C20            11.4802891     12.0311952     10.5006136      9.7665578    
 14  NZ             14.4174751     14.8345482     13.9756713     12.9592228    
 15  H53             4.1432328      4.7968566      2.7857658 *    2.8221315 *  
 16  H55             5.0961040      5.3902036      5.1276484      4.3906350    
 17  H57             7.2533003      7.6124736      7.0446942      6.1568451    
 18  H59             8.9309071      9.4915782      7.9051844      7.2666593    
 19  H61             9.6412802     10.0178673      9.3599217      8.3850522    
 20  H63            11.8734530     12.2495033     11.5889965     10.5584751    
 21  H65            13.8053556     14.3028126     13.0468593     12.1682307    
 22  H38            14.2553893     14.6268421     13.9814516     12.9100233    
 23  H85             7.6936867      8.3293684      6.2990204      5.9443699    
 24  H87             6.1913804      7.0095124      4.8061569      4.2623211    
 25  H89             6.5198374      6.9867712      4.8953882      5.1338262    
 26  H91            12.5729272     13.1222671     11.5614419     10.8361087    
 27  H93            11.1421297     11.8188157     10.1382809      9.2625771    
 28  H95            11.1911371     11.6677774     10.0414184      9.5620746    
 29  C1              1.5354398 *    2.5408858 *    1.5365306 *    1.5357256 *  
 30  C4              2.4804837 *    1.5185522 *    3.8532024      4.2661273    
 31  C18             4.3416382      3.8645820      4.7528577      4.9730250    
 32  C32            15.8248260     16.2594192     15.3099804     14.3069937    
 33  C2              0.0000000      1.5150716 *    2.5187470 *    2.4728783 *  
 34  C3              1.5150716 *    0.0000000      3.1518624      3.8407412    
 35  C16             2.5187470 *    3.1518624      0.0000000      2.5023233 *  
 36  C17             2.4728783 *    3.8407412      2.5023233 *    0.0000000    
 37  H41             1.1043828 *    2.1458185 *    3.4562127      2.5769900 *  
 38  H43             1.1017696 *    2.1698958 *    2.6589122 *    2.7604535 *  
 39  H45             2.1659040 *    1.1000239 *    4.0933136      4.6308884    
 40  H47             2.1599138 *    1.1022100 *    2.8300836 *    4.2356829    
 41  H49             2.8781616 *    2.1655860 *    4.7034370      4.6020554    
 42  H51             3.4393405      2.1721120 *    4.5069525      5.2798404    
 43  H67             2.7829439 *    2.8515895 *    1.0995288 *    3.4780875    
 44  H69             3.4938084      4.1299587      1.1014367 *    2.7920613 *  
 45  H71             2.7713964 *    3.5894449      1.1015135 *    2.7131853 *  
 46  H73             2.7579718 *    4.0899220      3.4740602      1.1008929 *  
 47  H75             2.6583438 *    4.1381727      2.7740527 *    1.1011644 *  
 48  H77             3.4616825      4.7171764      2.7415805 *    1.1006678 *  
 49  H79             4.8087145      3.9912444      5.2507350      5.8167145    
 50  H81             4.7656066      4.3905654      5.5390912      5.3129104    
 51  H83             4.9673944      4.6506818      4.8717854      5.1637341    
 52  C30            16.7409704     17.1308955     16.3946574     15.3209159    
 53  H10            16.1346484     16.5198590     15.4835365     14.6428856    
 54  H10            16.0131062     16.5421266     15.4512881     14.3597565    
 55  C31            18.2031540     18.6080510     17.7867441     16.7304163    
 56  H11            16.5370260     16.9724817     16.3257889     15.1036677    
 57  H11            16.6253534     16.9209202     16.3302519     15.3456228    
 58  C32            19.1786143     19.5443876     18.9041045     17.7921972    
 59  H11            18.4741511     18.8368527     17.9375293     17.0197788    
 60  H11            18.3990175     18.8867929     17.9373917     16.8070146    
 61  H12            20.2105282     20.5882990     19.8834624     18.7854451    
 62  H12            19.1312117     19.4140462     18.9015305     17.8664075    
 63  H12            19.0593419     19.4641341     18.9026644     17.6634785    

                    H41            H43            H45            H47       

  1  C5              3.0830170      3.9180287      3.4717065      2.9519042 *  
  2  C6              2.8634382 *    3.4678062      3.9377229      3.1940007    
  3  C7              4.0897421      4.6490112      5.3847756      4.5141645    
  4  C8              5.0063614      5.8466511      6.3813618      5.6657108    
  5  C9              6.3079551      7.0422335      7.7658714      6.9446759    
  6  C10             7.2535948      8.1849651      8.7398165      8.0584720    
  7  C11             8.5924003      9.4681512     10.1225001      9.3835370    
  8  C12             9.5816657     10.5960542     11.1134071     10.4869428    
  9  C13            10.9312657     11.8976578     12.4928242     11.8172337    
 10  C14            11.8752368     12.9591906     13.4251364     12.8552783    
 11  C15            13.2305851     14.2878164     14.8009251     14.2016041    
 12  C19             6.8644486      7.2639852      8.3066856      7.2682597    
 13  C20            11.4586680     12.2429160     13.0420781     12.2162057    
 14  NZ             14.1664218     15.3094612     15.7212851     15.2057639    
 15  H53             4.5612380      4.7645001      5.8705941      4.8086776    
 16  H55             4.9796787      6.0901768      6.2983520      5.8237922    
 17  H57             7.0791644      8.2018314      8.5159948      8.0127856    
 18  H59             8.9798207      9.6827779     10.5215223      9.6498892    
 19  H61             9.4132324     10.5714511     10.9026190     10.4176535    
 20  H63            11.6027285     12.7989381     13.1131248     12.6603201    
 21  H65            13.6714833     14.6263207     15.2639738     14.5696898    
 22  H38            13.9503409     15.1793714     15.4708174     15.0492487    
 23  H85             7.9167360      8.3228614      9.4001940      8.3541515    
 24  H87             6.4282501      6.7225786      8.0583945      7.0715084    
 25  H89             6.9319088      7.1464579      8.0826133      6.8628465    
 26  H91            12.5493520     13.3289136     14.1342773     13.2972575    
 27  H93            11.1037422     11.8403764     12.8286181     12.0230056    
 28  H95            11.2697111     11.9488018     12.7070352     11.7620709    
 29  C1              2.1599251 *    2.1569632 *    3.4963306      2.7937373 *  
 30  C4              2.7067155 *    3.4505304      2.1590004 *    2.1557029 *  
 31  C18             4.4589423      5.4121191      4.6640446      4.1797168    
 32  C32            15.5854628     16.7007083     17.1575562     16.6107694    
 33  C2              1.1043828 *    1.1017696 *    2.1659040 *    2.1599138 *  
 34  C3              2.1458185 *    2.1698958 *    1.1000239 *    1.1022100 *  
 35  C16             3.4562127      2.6589122 *    4.0933136      2.8300836 *  
 36  C17             2.5769900 *    2.7604535 *    4.6308884      4.2356829    
 37  H41             0.0000000      1.7667913 *    2.5045098 *    3.0672726    
 38  H43             1.7667913 *    0.0000000      2.4899682 *    2.5291323 *  
 39  H45             2.5045098 *    2.4899682 *    0.0000000      1.7623680 *  
 40  H47             3.0672726      2.5291323 *    1.7623680 *    0.0000000    
 41  H49             2.6658563 *    3.8394101      2.4086246 *    3.0593869    
 42  H51             3.7630533      4.3046392      2.5828135 *    2.4210450 *  
 43  H67             3.8349736      2.9781012 *    3.7728929      2.1917629 *  
 44  H69             4.3199059      3.6962392      5.1276668      3.7849853    
 45  H71             3.6918433      2.4518515 *    4.3392254      3.2591026    
 46  H73             2.4025766 *    3.2107844      4.7778657      4.7186997    
 47  H75             2.7914759 *    2.4892275 *    4.7630997      4.4853799    
 48  H77             3.6445529      3.7387959      5.5968232      4.9718634    
 49  H79             5.0190024      5.8325706      4.6620580      4.1692923    
 50  H81             4.6249175      5.8663187      5.0564742      4.9148278    
 51  H83             5.1655893      6.0001878      5.5535519      4.8198988    
 52  C30            16.4371409     17.6491553     17.9817165     17.5373223    
 53  H10            15.9649042     17.0124184     17.4468567     16.8046027    
 54  H10            15.7650819     16.8440063     17.4513311     16.8997990    
 55  C31            17.9133090     19.0980470     19.4718044     18.9945501    
 56  H11            16.1660289     17.4372716     17.7892061     17.4412710    
 57  H11            16.3305622     17.5710931     17.7542016     17.3202784    
 58  C32            18.8359548     20.0987141     20.3654296     19.9763259    
 59  H11            18.2453710     19.3724217     19.7280034     19.1651394    
 60  H11            18.1029041     19.2556874     19.7631903     19.2778385    
 61  H12            19.8799711     21.1214161     21.4207602     21.0051339    
 62  H12            18.7961941     20.0836057     20.2181328     19.8395298    
 63  H12            18.6580693     19.9713870     20.2539770     19.9505330    

                    H49            H51            H67            H69       

  1  C5              2.1120601 *    2.1312368 *    3.3671982      3.8820914    
  2  C6              3.1162546      3.3106045      2.8015094 *    2.7719112 *  
  3  C7              4.4007112      4.5396498      3.5734737      2.8349516 *  
  4  C8              4.9549589      5.2108029      4.8996429      4.1347515    
  5  C9              6.3868167      6.5771477      5.8896623      4.8182848    
  6  C10             7.0863291      7.3766623      7.1870190      6.1931354    
  7  C11             8.4916762      8.7449051      8.3657561      7.2336710    
  8  C12             9.3031109      9.6293918      9.6181022      8.5583344    
  9  C13            10.7113278     11.0056936     10.8402237      9.6907231    
 10  C14            11.5042629     11.8631500     12.0212802     10.9461439    
 11  C15            12.8929536     13.2325992     13.3011435     12.1712129    
 12  C19             7.2936235      7.3277808      5.7996347      4.4256892    
 13  C20            11.4536967     11.6505206     10.9956064      9.6971663    
 14  NZ             13.7173368     14.1051329     14.4169225     13.3448966    
 15  H53             5.2583418      5.2775247      3.3789245      2.1578269 *  
 16  H55             4.5272891      4.9537673      5.4567050      4.9561423    
 17  H57             6.6434701      7.0505015      7.4353036      6.6453748    
 18  H59             9.0783283      9.2414291      8.4050503      7.1238877    
 19  H61             8.9376941      9.3514885      9.7719742      8.8589738    
 20  H63            11.0792203     11.5074084     12.0073471     11.0483633    
 21  H65            13.4591202     13.7401333     13.5209159     12.3014298    
 22  H38            13.3839921     13.8247975     14.4021403     13.4184563    
 23  H85             8.3367642      8.3720362      6.8364972      5.4077239    
 24  H87             7.2576076      7.4261004      5.5098388      3.9603787    
 25  H89             7.2278950      7.0059213      5.2725451      3.9850202    
 26  H91            12.5311390     12.7149798     12.0523425     10.7364935    
 27  H93            11.3490484     11.6362299     10.7252634      9.3213431    
 28  H95            11.2001677     11.2399354     10.4649801      9.1932918    
 29  C1              3.5949683      3.9122510      2.1972146 *    2.2006709 *  
 30  C4              1.1084695 *    1.1023511 *    3.5504303      4.5903132    
 31  C18             2.8383144 *    2.6013742 *    4.5617637      4.9609692    
 32  C32            15.1704254     15.5377640     15.7597475     14.6405207    
 33  C2              2.8781616 *    3.4393405      2.7829439 *    3.4938084    
 34  C3              2.1655860 *    2.1721120 *    2.8515895 *    4.1299587    
 35  C16             4.7034370      4.5069525      1.0995288 *    1.1014367 *  
 36  C17             4.6020554      5.2798404      3.4780875      2.7920613 *  
 37  H41             2.6658563 *    3.7630533      3.8349736      4.3199059    
 38  H43             3.8394101      4.3046392      2.9781012 *    3.6962392    
 39  H45             2.4086246 *    2.5828135 *    3.7728929      5.1276668    
 40  H47             3.0593869      2.4210450 *    2.1917629 *    3.7849853    
 41  H49             0.0000000      1.7510212 *    4.5456113      5.4518515    
 42  H51             1.7510212 *    0.0000000      3.9641735      5.1942954    
 43  H67             4.5456113      3.9641735      0.0000000      1.7728164 *  
 44  H69             5.4518515      5.1942954      1.7728164 *    0.0000000    
 45  H71             5.3640271      5.2735587      1.7832352 *    1.7718094 *  
 46  H73             4.3588428      5.3592491      4.3467241      3.7886363    
 47  H75             5.1963501      5.8884225      3.7677674      3.1947792    
 48  H77             5.4261724      5.9603943      3.7836654      2.5780686 *  
 49  H79             2.9857216 *    2.2109676 *    4.8376229      5.5340547    
 50  H81             2.8588070 *    3.1430056      5.4674795      5.7785095    
 51  H83             3.8843475      3.5370053      4.7329569      4.8330309    
 52  C30            15.8958048     16.3198869     16.8265864     15.7840651    
 53  H10            15.4950961     15.7440561     15.8866306     14.7708544    
 54  H10            15.5318777     15.9551794     15.9648116     14.7549842    
 55  C31            17.4029770     17.8047077     18.2252761     17.1410496    
 56  H11            15.6821413     16.2200606     16.7992460     15.7607438    
 57  H11            15.6139776     15.9820782     16.6988027     15.7509793    
 58  C32            18.2211296     18.6687851     19.3269230     18.3085010    
 59  H11            17.6871407     17.9853740     18.3361647     17.2537060    
 60  H11            17.7507785     18.1998002     18.4310850     17.2664588    
 61  H12            19.2910295     19.7219053     20.3115224     19.2629514    
 62  H12            18.0286910     18.4271112     19.2690782     18.3328861    
 63  H12            18.0928362     18.6393281     19.3614048     18.3462480    

                    H71            H73            H75            H77       

  1  C5              4.4171913      3.7275854      4.5713620      4.1790386    
  2  C6              3.4784766      2.7489700 *    3.4795861      2.8504603 *  
  3  C7              4.0874330      3.1112531      3.9472042      2.6532565 *  
  4  C8              5.4387499      3.8395991      5.0091472      3.5858675    
  5  C9              6.3052796      4.8059833      5.8657632      4.2173189    
  6  C10             7.6398927      5.7566531      7.0120033      5.4073382    
  7  C11             8.7514007      6.9437656      8.1217386      6.4439617    
  8  C12            10.0397857      7.9825590      9.2866493      7.6615853    
  9  C13            11.2149397      9.2352900     10.4732709      8.8083687    
 10  C14            12.4335293     10.2493187     11.5924544      9.9807141    
 11  C15            13.6843489     11.5445076     12.8474832     11.2139170    
 12  C19             6.0394245      5.2031925      5.8608907      4.1085706    
 13  C20            11.2787212      9.6299776     10.6705162      8.9410065    
 14  NZ             14.8288461     12.5426359     13.9199333     12.3290445    
 15  H53             3.6504997      3.3389036      3.7482759      2.2618096 *  
 16  H55             6.0859469      4.0815915      5.4874401      4.2718923    
 17  H57             7.9716808      5.7890378      7.2251378      5.7681469    
 18  H59             8.7034309      7.2152140      8.1997983      6.4567970    
 19  H61            10.2592373      7.9695634      9.4116028      7.8858566    
 20  H63            12.4730683     10.1058037     11.5571169     10.0212996    
 21  H65            13.8533179     11.8942932     13.0905646     11.4117623    
 22  H38            14.8553995     12.4284515     13.8875733     12.3541659    
 23  H85             7.0264814      6.1476075      6.7992949      5.0299054    
 24  H87             5.4355564      4.5629800      5.0582376      3.2922418    
 25  H89             5.7150228      5.5484918      6.0043709      4.3375935    
 26  H91            12.3280573     10.6992425     11.7242456      9.9934653    
 27  H93            10.8400599      9.1311294     10.1038740      8.3885511    
 28  H95            10.8446047      9.5333575     10.4778911      8.7199979    
 29  C1              2.1771231 *    2.1888458 *    2.1719911 *    2.2083569 *  
 30  C4              4.5897373      4.2844408      4.8786485      5.0119715    
 31  C18             5.7787196      4.8834366      5.9347655      5.2757108    
 32  C32            16.1476069     13.9097966     15.2492001     13.6380676    
 33  C2              2.7713964 *    2.7579718 *    2.6583438 *    3.4616825    
 34  C3              3.5894449      4.0899220      4.1381727      4.7171764    
 35  C16             1.1015135 *    3.4740602      2.7740527 *    2.7415805 *  
 36  C17             2.7131853 *    1.1008929 *    1.1011644 *    1.1006678 *  
 37  H41             3.6918433      2.4025766 *    2.7914759 *    3.6445529    
 38  H43             2.4518515 *    3.2107844      2.4892275 *    3.7387959    
 39  H45             4.3392254      4.7778657      4.7630997      5.5968232    
 40  H47             3.2591026      4.7186997      4.4853799      4.9718634    
 41  H49             5.3640271      4.3588428      5.1963501      5.4261724    
 42  H51             5.2735587      5.3592491      5.8884225      5.9603943    
 43  H67             1.7832352 *    4.3467241      3.7677674      3.7836654    
 44  H69             1.7718094 *    3.7886363      3.1947792      2.5780686 *  
 45  H71             0.0000000      3.7506536      2.5270326 *    3.0099031    
 46  H73             3.7506536      0.0000000      1.7795305 *    1.7805141 *  
 47  H75             2.5270326 *    1.7795305 *    0.0000000      1.7716338 *  
 48  H77             3.0099031      1.7805141 *    1.7716338 *    0.0000000    
 49  H79             6.2576410      5.7979849      6.7062804      6.1815631    
 50  H81             6.5151685      4.9913395      6.2871227      5.6585340    
 51  H83             5.9535333      5.1566095      6.1900210      5.2372040    
 52  C30            17.2515211     14.8501703     16.2750787     14.7180126    
 53  H10            16.3399212     14.3160652     15.5992023     13.9426789    
 54  H10            16.2375347     13.9679536     15.2571218     13.6472540    
 55  C31            18.6317879     16.2800615     17.6706783     16.0924661    
 56  H11            17.1586399     14.5670948     16.0361251     14.5373896    
 57  H11            17.2297800     14.8725508     16.3347422     14.7890475    
 58  C32            19.7645085     17.2829797     18.7409708     17.2102660    
 59  H11            18.8000704     16.6296524     17.9749998     16.3527100    
 60  H11            18.7391625     16.3623760     17.7094287     16.1305833    
 61  H12            20.7362134     18.2924362     19.7258960     18.1782560    
 62  H12            19.7986925     17.3549643     18.8455330     17.3236703    
 63  H12            19.7416733     17.0982221     18.5916270     17.1137294    

                    H79            H81            H83            C30       

  1  C5              2.1410432 *    2.1540816 *    2.1826672 *   14.6713329    
  2  C6              3.3531309      3.1351595      2.7474483 *   14.4953678    
  3  C7              3.9583794      3.5360292      2.6783771 *   13.3417062    
  4  C8              4.1056186      3.3024574      2.4933301 *   12.0104854    
  5  C9              5.2960256      4.5319751      3.5498889     10.9885479    
  6  C10             5.8445544      4.8612227      4.1214545      9.6581203    
  7  C11             7.1359635      6.2039550      5.4023299      8.5557007    
  8  C12             7.8944961      6.8460249      6.2533571      7.2315068    
  9  C13             9.2369324      8.2396147      7.5873609      6.1529319    
 10  C14            10.0239723      8.9449748      8.4736738      4.8395072    
 11  C15            11.3701484     10.3234684      9.8163506      3.7246356    
 12  C19             6.2411107      5.7528240      4.5365373     11.5251635    
 13  C20             9.9563737      9.1026804      8.2301399      6.6846175    
 14  NZ             12.2065551     11.1092827     10.7362800      2.4524307 *  
 15  H53             4.8483926      4.6067855      3.5750305     13.6553012    
 16  H55             3.6863392      2.5163314 *    2.2118169 *   11.7532839    
 17  H57             5.4409770      4.2518398      3.8562120      9.5464423    
 18  H59             7.7172075      6.9340838      5.9427212      8.8643037    
 19  H61             7.5761480      6.4019880      6.0582734      7.1334105    
 20  H63             9.6522219      8.4870725      8.2066026      4.8848704    
 21  H65            11.9034525     10.9326094     10.2852862      4.0898057    
 22  H38            11.9207970     10.7653479     10.5369000      2.5133223 *  
 23  H85             7.1648413      6.6371802      5.4180347     10.8188667    
 24  H87             6.6397870      6.0989003      5.0381841     12.1950833    
 25  H89             5.9382829      5.7684315      4.3149112     12.2040015    
 26  H91            10.9818427     10.1404872      9.2698913      6.0511985    
 27  H93            10.0944746      9.1819750      8.3367274      7.3184510    
 28  H95             9.5216928      8.8446952      7.7926812      7.4419421    
 29  C1              4.6333429      4.5184438      4.2650429     15.6833719    
 30  C4              2.5985247 *    2.9559235 *    3.4486510     15.9986638    
 31  C18             1.1003055 *    1.1044563 *    1.0966798 *   13.7429490    
 32  C32            13.6230560     12.5565741     12.1420065      1.5176987 *  
 33  C2              4.8087145      4.7656066      4.9673944     16.7409704    
 34  C3              3.9912444      4.3905654      4.6506818     17.1308955    
 35  C16             5.2507350      5.5390912      4.8717854     16.3946574    
 36  C17             5.8167145      5.3129104      5.1637341     15.3209159    
 37  H41             5.0190024      4.6249175      5.1655893     16.4371409    
 38  H43             5.8325706      5.8663187      6.0001878     17.6491553    
 39  H45             4.6620580      5.0564742      5.5535519     17.9817165    
 40  H47             4.1692923      4.9148278      4.8198988     17.5373223    
 41  H49             2.9857216 *    2.8588070 *    3.8843475     15.8958048    
 42  H51             2.2109676 *    3.1430056      3.5370053     16.3198869    
 43  H67             4.8376229      5.4674795      4.7329569     16.8265864    
 44  H69             5.5340547      5.7785095      4.8330309     15.7840651    
 45  H71             6.2576410      6.5151685      5.9535333     17.2515211    
 46  H73             5.7979849      4.9913395      5.1566095     14.8501703    
 47  H75             6.7062804      6.2871227      6.1900210     16.2750787    
 48  H77             6.1815631      5.6585340      5.2372040     14.7180126    
 49  H79             0.0000000      1.7617187 *    1.7821722 *   14.3850446    
 50  H81             1.7617187 *    0.0000000      1.7794386 *   13.2644103    
 51  H83             1.7821722 *    1.7794386 *    0.0000000     13.0026832    
 52  C30            14.3850446     13.2644103     13.0026832      0.0000000    
 53  H10            13.7755939     12.8276343     12.2848993      2.1626787 *  
 54  H10            14.1137645     13.0048659     12.5725288      2.1638085 *  
 55  C31            15.8548918     14.7639458     14.4567501      1.5236787 *  
 56  H11            14.3533754     13.1283136     12.9942479      1.1048683 *  
 57  H11            13.9911606     12.9214033     12.6874582      1.1051572 *  
 58  C32            16.7117970     15.5825982     15.4009807      2.5339554 *  
 59  H11            15.9861359     14.9951199     14.5770340      2.1550065 *  
 60  H11            16.3060653     15.1764958     14.8471118      2.1560797 *  
 61  H12            17.7553255     16.6460444     16.4273436      3.4903559    
 62  H12            16.4264929     15.3444522     15.1887636      2.8076785 *  
 63  H12            16.7416623     15.5243503     15.4514160      2.8093931 *  

                    H10            H10            C31            H11       

  1  C5             14.0443360     14.1443433     16.1460677     14.5570702    
  2  C6             13.7792104     13.7766700     15.9436779     14.3780098    
  3  C7             12.5242398     12.5167645     14.7598582     13.2657615    
  4  C8             11.2476558     11.2523776     13.4414298     11.9306042    
  5  C9             10.0862541     10.0833536     12.3729342     10.9657938    
  6  C10             8.8498521      8.8521447     11.0663035      9.6209014    
  7  C11             7.6048302      7.6014923      9.9090694      8.5856873    
  8  C12             6.4173114      6.4194713      8.6199009      7.2443339    
  9  C13             5.1481133      5.1444908      7.4584550      6.2651347    
 10  C14             4.0981227      4.1000333      6.2120854      4.9234739    
 11  C15             2.7810712 *    2.7763986 *    4.9811411      3.9629293    
 12  C19            10.4051589     10.3899044     12.8247024     11.5741502    
 13  C20             5.3046021      5.2867716      7.8027432      6.9201626    
 14  NZ              2.0960364 *    2.0960052 *    3.8143822      2.6958030 *  
 15  H53            12.7091384     12.6768318     15.0289806     13.6158644    
 16  H55            11.1574810     11.1723289     13.2230424     11.6231838    
 17  H57             8.9493597      8.9611395     11.0080234      9.4424870    
 18  H59             7.7026680      7.6904728     10.1298697      8.9651305    
 19  H61             6.6069794      6.6177312      8.5951418      7.0548137    
 20  H63             4.5661094      4.5760095      6.3603253      4.8290045    
 21  H65             2.6679462 *    2.6526308 *    5.1049288      4.4652277    
 22  H38             2.8387104 *    2.8487376 *    4.0217836      2.5095199 *  
 23  H85             9.5912567      9.5684699     12.0607747     10.9160303    
 24  H87            11.1303215     10.9712646     13.4860492     12.1802168    
 25  H89            10.9837730     11.1092414     13.4869335     12.3229381    
 26  H91             4.4942753      4.5003378      7.0348511      6.3865557    
 27  H93             6.0512555      5.7526072      8.4108037      7.4430526    
 28  H95             5.9039627      6.1332200      8.5324726      7.7727899    
 29  C1             14.9521401     14.8431326     17.1155513     15.5316934    
 30  C4             15.4493059     15.5451586     17.4880814     15.8510164    
 31  C18            13.1428146     13.3751116     15.2204076     13.6728949    
 32  C32             1.1030609 *    1.1030176 *    2.5281825 *    2.1517610 *  
 33  C2             16.1346484     16.0131062     18.2031540     16.5370260    
 34  C3             16.5198590     16.5421266     18.6080510     16.9724817    
 35  C16            15.4835365     15.4512881     17.7867441     16.3257889    
 36  C17            14.6428856     14.3597565     16.7304163     15.1036677    
 37  H41            15.9649042     15.7650819     17.9133090     16.1660289    
 38  H43            17.0124184     16.8440063     19.0980470     17.4372716    
 39  H45            17.4468567     17.4513311     19.4718044     17.7892061    
 40  H47            16.8046027     16.8997990     18.9945501     17.4412710    
 41  H49            15.4950961     15.5318777     17.4029770     15.6821413    
 42  H51            15.7440561     15.9551794     17.8047077     16.2200606    
 43  H67            15.8866306     15.9648116     18.2252761     16.7992460    
 44  H69            14.7708544     14.7549842     17.1410496     15.7607438    
 45  H71            16.3399212     16.2375347     18.6317879     17.1586399    
 46  H73            14.3160652     13.9679536     16.2800615     14.5670948    
 47  H75            15.5992023     15.2571218     17.6706783     16.0361251    
 48  H77            13.9426789     13.6472540     16.0924661     14.5373896    
 49  H79            13.7755939     14.1137645     15.8548918     14.3533754    
 50  H81            12.8276343     13.0048659     14.7639458     13.1283136    
 51  H83            12.2848993     12.5725288     14.4567501     12.9942479    
 52  C30             2.1626787 *    2.1638085 *    1.5236787 *    1.1048683 *  
 53  H10             0.0000000      1.7791910 *    2.7689932 *    3.0726171    
 54  H10             1.7791910 *    0.0000000      2.7894947 *    2.5012235 *  
 55  C31             2.7689932 *    2.7894947 *    0.0000000      2.1615498 *  
 56  H11             3.0726171      2.5012235 *    2.1615498 *    0.0000000    
 57  H11             2.5127551 *    3.0723016      2.1600349 *    1.7736053 *  
 58  C32             4.1864396      4.2026247      1.5205152 *    2.7710328 *  
 59  H11             2.5312913 *    3.1137715      1.1040483 *    3.0715137    
 60  H11             3.0870968      2.5578711 *    1.1040458 *    2.5123861 *  
 61  H12             4.8631648      4.8858439      2.1738178 *    3.7802850    
 62  H12             4.4162683      4.7716926      2.1782367 *    3.1403914    
 63  H12             4.7601535      4.4270904      2.1785779 *    2.5923277 *  

                    H11            C32            H11            H11       

  1  C5             14.4302587     17.0832094     16.3480988     16.4633455    
  2  C6             14.3520408     16.9589898     16.1491009     16.1759164    
  3  C7             13.2458226     15.8362301     14.9362886     14.9577293    
  4  C8             11.8986624     14.4956398     13.6323158     13.6638703    
  5  C9             10.9430754     13.5054575     12.5242182     12.5477680    
  6  C10             9.5925099     12.1641101     11.2465955     11.2744485    
  7  C11             8.5648620     11.0846691     10.0497841     10.0711618    
  8  C12             7.2174143      9.7514836      8.8021582      8.8277812    
  9  C13             6.2469829      8.6865284      7.5904335      7.6088788    
 10  C14             4.8985573      7.3687306      6.4178576      6.4402625    
 11  C15             3.9490600      6.2473040      5.1401554      5.1540686    
 12  C19            11.5656949     14.0590566     12.9065605     12.9178856    
 13  C20             6.9191415      9.1680784      7.8125114      7.8168992    
 14  NZ              2.6765087 *    4.9862622      4.0957075      4.1113079    
 15  H53            13.6207546     16.1749621     15.1704285     15.1699229    
 16  H55            11.5795112     14.1903774     13.4598819     13.5010429    
 17  H57             9.4024338     12.0019468     11.2460938     11.2831388    
 18  H59             8.9551217     11.3957230     10.2039780     10.2164111    
 19  H61             7.0160572      9.5975514      8.8526976      8.8868819    
 20  H63             4.7905622      7.3440137      6.6655039      6.6964308    
 21  H65             4.4651642      6.5073073      5.1261857      5.1294354    
 22  H38             2.4678243 *    4.9416216      4.4367711      4.4628470    
 23  H85            10.9159969     13.3476532     12.1078619     12.1116264    
 24  H87            12.3014613     14.7243622     13.6179473     13.5129255    
 25  H89            12.1885257     14.7314177     13.4984031     13.6230098    
 26  H91             6.3722372      8.4600774      6.9780319      6.9943486    
 27  H93             7.6615576      9.7803363      8.4991297      8.3072874    
 28  H95             7.5793918      9.9050170      8.4328832      8.6096390    
 29  C1             15.6079849     18.1607779     17.3446977     17.2803406    
 30  C4             15.7265092     18.3741123     17.7128317     17.8266731    
 31  C18            13.4157923     16.1103875     15.3898324     15.6169844    
 32  C32             2.1504514 *    3.8866886      2.7509030 *    2.7544227 *  
 33  C2             16.6253534     19.1786143     18.4741511     18.3990175    
 34  C3             16.9209202     19.5443876     18.8368527     18.8867929    
 35  C16            16.3302519     18.9041045     17.9375293     17.9373917    
 36  C17            15.3456228     17.7921972     17.0197788     16.8070146    
 37  H41            16.3305622     18.8359548     18.2453710     18.1029041    
 38  H43            17.5710931     20.0987141     19.3724217     19.2556874    
 39  H45            17.7542016     20.3654296     19.7280034     19.7631903    
 40  H47            17.3202784     19.9763259     19.1651394     19.2778385    
 41  H49            15.6139776     18.2211296     17.6871407     17.7507785    
 42  H51            15.9820782     18.6687851     17.9853740     18.1998002    
 43  H67            16.6988027     19.3269230     18.3361647     18.4310850    
 44  H69            15.7509793     18.3085010     17.2537060     17.2664588    
 45  H71            17.2297800     19.7645085     18.8000704     18.7391625    
 46  H73            14.8725508     17.2829797     16.6296524     16.3623760    
 47  H75            16.3347422     18.7409708     17.9749998     17.7094287    
 48  H77            14.7890475     17.2102660     16.3527100     16.1305833    
 49  H79            13.9911606     16.7117970     15.9861359     16.3060653    
 50  H81            12.9214033     15.5825982     14.9951199     15.1764958    
 51  H83            12.6874582     15.4009807     14.5770340     14.8471118    
 52  C30             1.1051572 *    2.5339554 *    2.1550065 *    2.1560797 *  
 53  H10             2.5127551 *    4.1864396      2.5312913 *    3.0870968    
 54  H10             3.0723016      4.2026247      3.1137715      2.5578711 *  
 55  C31             2.1600349 *    1.5205152 *    1.1040483 *    1.1040458 *  
 56  H11             1.7736053 *    2.7710328 *    3.0715137      2.5123861 *  
 57  H11             0.0000000      2.7680334 *    2.5095354 *    3.0713159    
 58  C32             2.7680334 *    0.0000000      2.1598200 *    2.1601540 *  
 59  H11             2.5095354 *    2.1598200 *    0.0000000      1.7640180 *  
 60  H11             3.0713159      2.1601540 *    1.7640180 *    0.0000000    
 61  H12             3.7765972      1.0991050 *    2.4992972 *    2.5001430 *  
 62  H12             2.5869766 *    1.1014712 *    2.5279889 *    3.0869011    
 63  H12             3.1397060      1.1013760 *    3.0868561      2.5285918 *  

                    H12            H12            H12       

  1  C5             18.1237496     16.9299769     17.0434076    
  2  C6             17.9778488     16.8901084     16.9172049    
  3  C7             16.8316775     15.8088082     15.8304827    
  4  C8             15.4988229     14.4563851     14.4876289    
  5  C9             14.4746709     13.5212705     13.5445062    
  6  C10            13.1477091     12.1649335     12.1921316    
  7  C11            12.0301973     11.1437967     11.1644607    
  8  C12            10.7170546      9.7932226      9.8176603    
  9  C13             9.5994588      8.8041203      8.8213476    
 10  C14             8.3176107      7.4587320      7.4793533    
 11  C15             7.1316251      6.4322593      6.4446014    
 12  C19            14.9728147     14.1441155     14.1557739    
 13  C20             9.9765245      9.3883632      9.3931990    
 14  NZ              5.9180958      5.1490327      5.1626519    
 15  H53            17.1394790     16.1987245     16.1995051    
 16  H55            15.2226576     14.1001332     14.1409791    
 17  H57            13.0240089     11.9409113     11.9773147    
 18  H59            12.2869991     11.5173968     11.5297179    
 19  H61            10.6135528      9.5635183      9.5966360    
 20  H63             8.3608290      7.3339774      7.3635050    
 21  H65             7.2775101      6.7945717      6.7981172    
 22  H38             5.9656565      4.9697879      4.9943859    
 23  H85            14.2247534     13.4773692     13.4820047    
 24  H87            15.6333645     14.8642388     14.7685596    
 25  H89            15.6351696     14.7702801     14.8863832    
 26  H91             9.2003966      8.7379789      8.7522210    
 27  H93            10.5742953     10.0870027      9.9257645    
 28  H95            10.6971790     10.0564842     10.2074794    
 29  C1             19.1688773     18.1491140     18.0883884    
 30  C4             19.4282736     18.1908409     18.3038165    
 31  C18            17.1554132     15.8852122     16.1083340    
 32  C32             4.6966568      4.2170923      4.2203681    
 33  C2             20.2105282     19.1312117     19.0593419    
 34  C3             20.5882990     19.4140462     19.4641341    
 35  C16            19.8834624     18.9015305     18.9026644    
 36  C17            18.7854451     17.8664075     17.6634785    
 37  H41            19.8799711     18.7961941     18.6580693    
 38  H43            21.1214161     20.0836057     19.9713870    
 39  H45            21.4207602     20.2181328     20.2539770    
 40  H47            21.0051339     19.8395298     19.9505330    
 41  H49            19.2910295     18.0286910     18.0928362    
 42  H51            19.7219053     18.4271112     18.6393281    
 43  H67            20.3115224     19.2690782     19.3614048    
 44  H69            19.2629514     18.3328861     18.3462480    
 45  H71            20.7362134     19.7986925     19.7416733    
 46  H73            18.2924362     17.3549643     17.0982221    
 47  H75            19.7258960     18.8455330     18.5916270    
 48  H77            18.1782560     17.3236703     17.1137294    
 49  H79            17.7553255     16.4264929     16.7416623    
 50  H81            16.6460444     15.3444522     15.5243503    
 51  H83            16.4273436     15.1887636     15.4514160    
 52  C30             3.4903559      2.8076785 *    2.8093931 *  
 53  H10             4.8631648      4.4162683      4.7601535    
 54  H10             4.8858439      4.7716926      4.4270904    
 55  C31             2.1738178 *    2.1782367 *    2.1785779 *  
 56  H11             3.7802850      3.1403914      2.5923277 *  
 57  H11             3.7765972      2.5869766 *    3.1397060    
 58  C32             1.0991050 *    1.1014712 *    1.1013760 *  
 59  H11             2.4992972 *    2.5279889 *    3.0868561    
 60  H11             2.5001430 *    3.0869011      2.5285918 *  
 61  H12             0.0000000      1.7753286 *    1.7753654 *  
 62  H12             1.7753286 *    0.0000000      1.7780818 *  
 63  H12             1.7753654 *    1.7780818 *    0.0000000    

  * ... LESS THAN  3.000


     ATOMIC BASIS SET
     ----------------
 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY

  SHELL TYPE  PRIMITIVE        EXPONENT          CONTRACTION COEFFICIENT(S)

 C5        

      1   S       1          6665.0000000    0.000691583963
      1   S       2          1000.0000000    0.005325796153
      1   S       3           228.0000000    0.027060721042
      1   S       4            64.7100000    0.101656846141
      1   S       5            21.0600000    0.274574823617
      1   S       6             7.4950000    0.448294318924
      1   S       7             2.7970000    0.284902610715
      1   S       8             0.5215000    0.015194859206

      2   S       9          6665.0000000   -0.000293269653
      2   S      10          1000.0000000   -0.002318035474
      2   S      11           228.0000000   -0.011499786039
      2   S      12            64.7100000   -0.046826727010
      2   S      13            21.0600000   -0.128466168750
      2   S      14             7.4950000   -0.301266272463
      2   S      15             2.7970000   -0.255630702330
      2   S      16             0.5215000    1.093793361012

      3   S      17             0.1596000    1.000000000000

      4   P      18             9.4390000    0.056979251590
      4   P      19             2.0020000    0.313207211501
      4   P      20             0.5456000    0.760376741738

      5   P      21             0.1517000    1.000000000000

      6   D      22             0.5500000    1.000000000000

 C6        

      7   S      23          6665.0000000    0.000691583963
      7   S      24          1000.0000000    0.005325796153
      7   S      25           228.0000000    0.027060721042
      7   S      26            64.7100000    0.101656846141
      7   S      27            21.0600000    0.274574823617
      7   S      28             7.4950000    0.448294318924
      7   S      29             2.7970000    0.284902610715
      7   S      30             0.5215000    0.015194859206

      8   S      31          6665.0000000   -0.000293269653
      8   S      32          1000.0000000   -0.002318035474
      8   S      33           228.0000000   -0.011499786039
      8   S      34            64.7100000   -0.046826727010
      8   S      35            21.0600000   -0.128466168750
      8   S      36             7.4950000   -0.301266272463
      8   S      37             2.7970000   -0.255630702330
      8   S      38             0.5215000    1.093793361012

      9   S      39             0.1596000    1.000000000000

     10   P      40             9.4390000    0.056979251590
     10   P      41             2.0020000    0.313207211501
     10   P      42             0.5456000    0.760376741738

     11   P      43             0.1517000    1.000000000000

     12   D      44             0.5500000    1.000000000000

 C7        

     13   S      45          6665.0000000    0.000691583963
     13   S      46          1000.0000000    0.005325796153
     13   S      47           228.0000000    0.027060721042
     13   S      48            64.7100000    0.101656846141
     13   S      49            21.0600000    0.274574823617
     13   S      50             7.4950000    0.448294318924
     13   S      51             2.7970000    0.284902610715
     13   S      52             0.5215000    0.015194859206

     14   S      53          6665.0000000   -0.000293269653
     14   S      54          1000.0000000   -0.002318035474
     14   S      55           228.0000000   -0.011499786039
     14   S      56            64.7100000   -0.046826727010
     14   S      57            21.0600000   -0.128466168750
     14   S      58             7.4950000   -0.301266272463
     14   S      59             2.7970000   -0.255630702330
     14   S      60             0.5215000    1.093793361012

     15   S      61             0.1596000    1.000000000000

     16   P      62             9.4390000    0.056979251590
     16   P      63             2.0020000    0.313207211501
     16   P      64             0.5456000    0.760376741738

     17   P      65             0.1517000    1.000000000000

     18   D      66             0.5500000    1.000000000000

 C8        

     19   S      67          6665.0000000    0.000691583963
     19   S      68          1000.0000000    0.005325796153
     19   S      69           228.0000000    0.027060721042
     19   S      70            64.7100000    0.101656846141
     19   S      71            21.0600000    0.274574823617
     19   S      72             7.4950000    0.448294318924
     19   S      73             2.7970000    0.284902610715
     19   S      74             0.5215000    0.015194859206

     20   S      75          6665.0000000   -0.000293269653
     20   S      76          1000.0000000   -0.002318035474
     20   S      77           228.0000000   -0.011499786039
     20   S      78            64.7100000   -0.046826727010
     20   S      79            21.0600000   -0.128466168750
     20   S      80             7.4950000   -0.301266272463
     20   S      81             2.7970000   -0.255630702330
     20   S      82             0.5215000    1.093793361012

     21   S      83             0.1596000    1.000000000000

     22   P      84             9.4390000    0.056979251590
     22   P      85             2.0020000    0.313207211501
     22   P      86             0.5456000    0.760376741738

     23   P      87             0.1517000    1.000000000000

     24   D      88             0.5500000    1.000000000000

 C9        

     25   S      89          6665.0000000    0.000691583963
     25   S      90          1000.0000000    0.005325796153
     25   S      91           228.0000000    0.027060721042
     25   S      92            64.7100000    0.101656846141
     25   S      93            21.0600000    0.274574823617
     25   S      94             7.4950000    0.448294318924
     25   S      95             2.7970000    0.284902610715
     25   S      96             0.5215000    0.015194859206

     26   S      97          6665.0000000   -0.000293269653
     26   S      98          1000.0000000   -0.002318035474
     26   S      99           228.0000000   -0.011499786039
     26   S     100            64.7100000   -0.046826727010
     26   S     101            21.0600000   -0.128466168750
     26   S     102             7.4950000   -0.301266272463
     26   S     103             2.7970000   -0.255630702330
     26   S     104             0.5215000    1.093793361012

     27   S     105             0.1596000    1.000000000000

     28   P     106             9.4390000    0.056979251590
     28   P     107             2.0020000    0.313207211501
     28   P     108             0.5456000    0.760376741738

     29   P     109             0.1517000    1.000000000000

     30   D     110             0.5500000    1.000000000000

 C10       

     31   S     111          6665.0000000    0.000691583963
     31   S     112          1000.0000000    0.005325796153
     31   S     113           228.0000000    0.027060721042
     31   S     114            64.7100000    0.101656846141
     31   S     115            21.0600000    0.274574823617
     31   S     116             7.4950000    0.448294318924
     31   S     117             2.7970000    0.284902610715
     31   S     118             0.5215000    0.015194859206

     32   S     119          6665.0000000   -0.000293269653
     32   S     120          1000.0000000   -0.002318035474
     32   S     121           228.0000000   -0.011499786039
     32   S     122            64.7100000   -0.046826727010
     32   S     123            21.0600000   -0.128466168750
     32   S     124             7.4950000   -0.301266272463
     32   S     125             2.7970000   -0.255630702330
     32   S     126             0.5215000    1.093793361012

     33   S     127             0.1596000    1.000000000000

     34   P     128             9.4390000    0.056979251590
     34   P     129             2.0020000    0.313207211501
     34   P     130             0.5456000    0.760376741738

     35   P     131             0.1517000    1.000000000000

     36   D     132             0.5500000    1.000000000000

 C11       

     37   S     133          6665.0000000    0.000691583963
     37   S     134          1000.0000000    0.005325796153
     37   S     135           228.0000000    0.027060721042
     37   S     136            64.7100000    0.101656846141
     37   S     137            21.0600000    0.274574823617
     37   S     138             7.4950000    0.448294318924
     37   S     139             2.7970000    0.284902610715
     37   S     140             0.5215000    0.015194859206

     38   S     141          6665.0000000   -0.000293269653
     38   S     142          1000.0000000   -0.002318035474
     38   S     143           228.0000000   -0.011499786039
     38   S     144            64.7100000   -0.046826727010
     38   S     145            21.0600000   -0.128466168750
     38   S     146             7.4950000   -0.301266272463
     38   S     147             2.7970000   -0.255630702330
     38   S     148             0.5215000    1.093793361012

     39   S     149             0.1596000    1.000000000000

     40   P     150             9.4390000    0.056979251590
     40   P     151             2.0020000    0.313207211501
     40   P     152             0.5456000    0.760376741738

     41   P     153             0.1517000    1.000000000000

     42   D     154             0.5500000    1.000000000000

 C12       

     43   S     155          6665.0000000    0.000691583963
     43   S     156          1000.0000000    0.005325796153
     43   S     157           228.0000000    0.027060721042
     43   S     158            64.7100000    0.101656846141
     43   S     159            21.0600000    0.274574823617
     43   S     160             7.4950000    0.448294318924
     43   S     161             2.7970000    0.284902610715
     43   S     162             0.5215000    0.015194859206

     44   S     163          6665.0000000   -0.000293269653
     44   S     164          1000.0000000   -0.002318035474
     44   S     165           228.0000000   -0.011499786039
     44   S     166            64.7100000   -0.046826727010
     44   S     167            21.0600000   -0.128466168750
     44   S     168             7.4950000   -0.301266272463
     44   S     169             2.7970000   -0.255630702330
     44   S     170             0.5215000    1.093793361012

     45   S     171             0.1596000    1.000000000000

     46   P     172             9.4390000    0.056979251590
     46   P     173             2.0020000    0.313207211501
     46   P     174             0.5456000    0.760376741738

     47   P     175             0.1517000    1.000000000000

     48   D     176             0.5500000    1.000000000000

 C13       

     49   S     177          6665.0000000    0.000691583963
     49   S     178          1000.0000000    0.005325796153
     49   S     179           228.0000000    0.027060721042
     49   S     180            64.7100000    0.101656846141
     49   S     181            21.0600000    0.274574823617
     49   S     182             7.4950000    0.448294318924
     49   S     183             2.7970000    0.284902610715
     49   S     184             0.5215000    0.015194859206

     50   S     185          6665.0000000   -0.000293269653
     50   S     186          1000.0000000   -0.002318035474
     50   S     187           228.0000000   -0.011499786039
     50   S     188            64.7100000   -0.046826727010
     50   S     189            21.0600000   -0.128466168750
     50   S     190             7.4950000   -0.301266272463
     50   S     191             2.7970000   -0.255630702330
     50   S     192             0.5215000    1.093793361012

     51   S     193             0.1596000    1.000000000000

     52   P     194             9.4390000    0.056979251590
     52   P     195             2.0020000    0.313207211501
     52   P     196             0.5456000    0.760376741738

     53   P     197             0.1517000    1.000000000000

     54   D     198             0.5500000    1.000000000000

 C14       

     55   S     199          6665.0000000    0.000691583963
     55   S     200          1000.0000000    0.005325796153
     55   S     201           228.0000000    0.027060721042
     55   S     202            64.7100000    0.101656846141
     55   S     203            21.0600000    0.274574823617
     55   S     204             7.4950000    0.448294318924
     55   S     205             2.7970000    0.284902610715
     55   S     206             0.5215000    0.015194859206

     56   S     207          6665.0000000   -0.000293269653
     56   S     208          1000.0000000   -0.002318035474
     56   S     209           228.0000000   -0.011499786039
     56   S     210            64.7100000   -0.046826727010
     56   S     211            21.0600000   -0.128466168750
     56   S     212             7.4950000   -0.301266272463
     56   S     213             2.7970000   -0.255630702330
     56   S     214             0.5215000    1.093793361012

     57   S     215             0.1596000    1.000000000000

     58   P     216             9.4390000    0.056979251590
     58   P     217             2.0020000    0.313207211501
     58   P     218             0.5456000    0.760376741738

     59   P     219             0.1517000    1.000000000000

     60   D     220             0.5500000    1.000000000000

 C15       

     61   S     221          6665.0000000    0.000691583963
     61   S     222          1000.0000000    0.005325796153
     61   S     223           228.0000000    0.027060721042
     61   S     224            64.7100000    0.101656846141
     61   S     225            21.0600000    0.274574823617
     61   S     226             7.4950000    0.448294318924
     61   S     227             2.7970000    0.284902610715
     61   S     228             0.5215000    0.015194859206

     62   S     229          6665.0000000   -0.000293269653
     62   S     230          1000.0000000   -0.002318035474
     62   S     231           228.0000000   -0.011499786039
     62   S     232            64.7100000   -0.046826727010
     62   S     233            21.0600000   -0.128466168750
     62   S     234             7.4950000   -0.301266272463
     62   S     235             2.7970000   -0.255630702330
     62   S     236             0.5215000    1.093793361012

     63   S     237             0.1596000    1.000000000000

     64   P     238             9.4390000    0.056979251590
     64   P     239             2.0020000    0.313207211501
     64   P     240             0.5456000    0.760376741738

     65   P     241             0.1517000    1.000000000000

     66   D     242             0.5500000    1.000000000000

 C19       

     67   S     243          6665.0000000    0.000691583963
     67   S     244          1000.0000000    0.005325796153
     67   S     245           228.0000000    0.027060721042
     67   S     246            64.7100000    0.101656846141
     67   S     247            21.0600000    0.274574823617
     67   S     248             7.4950000    0.448294318924
     67   S     249             2.7970000    0.284902610715
     67   S     250             0.5215000    0.015194859206

     68   S     251          6665.0000000   -0.000293269653
     68   S     252          1000.0000000   -0.002318035474
     68   S     253           228.0000000   -0.011499786039
     68   S     254            64.7100000   -0.046826727010
     68   S     255            21.0600000   -0.128466168750
     68   S     256             7.4950000   -0.301266272463
     68   S     257             2.7970000   -0.255630702330
     68   S     258             0.5215000    1.093793361012

     69   S     259             0.1596000    1.000000000000

     70   P     260             9.4390000    0.056979251590
     70   P     261             2.0020000    0.313207211501
     70   P     262             0.5456000    0.760376741738

     71   P     263             0.1517000    1.000000000000

     72   D     264             0.5500000    1.000000000000

 C20       

     73   S     265          6665.0000000    0.000691583963
     73   S     266          1000.0000000    0.005325796153
     73   S     267           228.0000000    0.027060721042
     73   S     268            64.7100000    0.101656846141
     73   S     269            21.0600000    0.274574823617
     73   S     270             7.4950000    0.448294318924
     73   S     271             2.7970000    0.284902610715
     73   S     272             0.5215000    0.015194859206

     74   S     273          6665.0000000   -0.000293269653
     74   S     274          1000.0000000   -0.002318035474
     74   S     275           228.0000000   -0.011499786039
     74   S     276            64.7100000   -0.046826727010
     74   S     277            21.0600000   -0.128466168750
     74   S     278             7.4950000   -0.301266272463
     74   S     279             2.7970000   -0.255630702330
     74   S     280             0.5215000    1.093793361012

     75   S     281             0.1596000    1.000000000000

     76   P     282             9.4390000    0.056979251590
     76   P     283             2.0020000    0.313207211501
     76   P     284             0.5456000    0.760376741738

     77   P     285             0.1517000    1.000000000000

     78   D     286             0.5500000    1.000000000000

 NZ        

     79   S     287          9046.0000000    0.000699617413
     79   S     288          1357.0000000    0.005386054630
     79   S     289           309.3000000    0.027391021189
     79   S     290            87.7300000    0.103150591982
     79   S     291            28.5600000    0.278570663317
     79   S     292            10.2100000    0.448294849454
     79   S     293             3.8380000    0.278085928395
     79   S     294             0.7466000    0.015431561233

     80   S     295          9046.0000000   -0.000304990096
     80   S     296          1357.0000000   -0.002408026379
     80   S     297           309.3000000   -0.011944448725
     80   S     298            87.7300000   -0.048925992909
     80   S     299            28.5600000   -0.134472724725
     80   S     300            10.2100000   -0.315112577700
     80   S     301             3.8380000   -0.242857832550
     80   S     302             0.7466000    1.094382206854

     81   S     303             0.2248000    1.000000000000

     82   P     304            13.5500000    0.058905676772
     82   P     305             2.9170000    0.320461106714
     82   P     306             0.7973000    0.753042061792

     83   P     307             0.2185000    1.000000000000

     84   D     308             0.8170000    1.000000000000

 H53       

     85   S     309            13.0100000    0.033498726390
     85   S     310             1.9620000    0.234800801174
     85   S     311             0.4446000    0.813682957883

     86   S     312             0.1220000    1.000000000000

     87   P     313             0.7270000    1.000000000000

 H55       

     88   S     314            13.0100000    0.033498726390
     88   S     315             1.9620000    0.234800801174
     88   S     316             0.4446000    0.813682957883

     89   S     317             0.1220000    1.000000000000

     90   P     318             0.7270000    1.000000000000

 H57       

     91   S     319            13.0100000    0.033498726390
     91   S     320             1.9620000    0.234800801174
     91   S     321             0.4446000    0.813682957883

     92   S     322             0.1220000    1.000000000000

     93   P     323             0.7270000    1.000000000000

 H59       

     94   S     324            13.0100000    0.033498726390
     94   S     325             1.9620000    0.234800801174
     94   S     326             0.4446000    0.813682957883

     95   S     327             0.1220000    1.000000000000

     96   P     328             0.7270000    1.000000000000

 H61       

     97   S     329            13.0100000    0.033498726390
     97   S     330             1.9620000    0.234800801174
     97   S     331             0.4446000    0.813682957883

     98   S     332             0.1220000    1.000000000000

     99   P     333             0.7270000    1.000000000000

 H63       

    100   S     334            13.0100000    0.033498726390
    100   S     335             1.9620000    0.234800801174
    100   S     336             0.4446000    0.813682957883

    101   S     337             0.1220000    1.000000000000

    102   P     338             0.7270000    1.000000000000

 H65       

    103   S     339            13.0100000    0.033498726390
    103   S     340             1.9620000    0.234800801174
    103   S     341             0.4446000    0.813682957883

    104   S     342             0.1220000    1.000000000000

    105   P     343             0.7270000    1.000000000000

 H38       

    106   S     344            13.0100000    0.033498726390
    106   S     345             1.9620000    0.234800801174
    106   S     346             0.4446000    0.813682957883

    107   S     347             0.1220000    1.000000000000

    108   P     348             0.7270000    1.000000000000

 H85       

    109   S     349            13.0100000    0.033498726390
    109   S     350             1.9620000    0.234800801174
    109   S     351             0.4446000    0.813682957883

    110   S     352             0.1220000    1.000000000000

    111   P     353             0.7270000    1.000000000000

 H87       

    112   S     354            13.0100000    0.033498726390
    112   S     355             1.9620000    0.234800801174
    112   S     356             0.4446000    0.813682957883

    113   S     357             0.1220000    1.000000000000

    114   P     358             0.7270000    1.000000000000

 H89       

    115   S     359            13.0100000    0.033498726390
    115   S     360             1.9620000    0.234800801174
    115   S     361             0.4446000    0.813682957883

    116   S     362             0.1220000    1.000000000000

    117   P     363             0.7270000    1.000000000000

 H91       

    118   S     364            13.0100000    0.033498726390
    118   S     365             1.9620000    0.234800801174
    118   S     366             0.4446000    0.813682957883

    119   S     367             0.1220000    1.000000000000

    120   P     368             0.7270000    1.000000000000

 H93       

    121   S     369            13.0100000    0.033498726390
    121   S     370             1.9620000    0.234800801174
    121   S     371             0.4446000    0.813682957883

    122   S     372             0.1220000    1.000000000000

    123   P     373             0.7270000    1.000000000000

 H95       

    124   S     374            13.0100000    0.033498726390
    124   S     375             1.9620000    0.234800801174
    124   S     376             0.4446000    0.813682957883

    125   S     377             0.1220000    1.000000000000

    126   P     378             0.7270000    1.000000000000

 C1        

    127   S     379          6665.0000000    0.000691583963
    127   S     380          1000.0000000    0.005325796153
    127   S     381           228.0000000    0.027060721042
    127   S     382            64.7100000    0.101656846141
    127   S     383            21.0600000    0.274574823617
    127   S     384             7.4950000    0.448294318924
    127   S     385             2.7970000    0.284902610715
    127   S     386             0.5215000    0.015194859206

    128   S     387          6665.0000000   -0.000293269653
    128   S     388          1000.0000000   -0.002318035474
    128   S     389           228.0000000   -0.011499786039
    128   S     390            64.7100000   -0.046826727010
    128   S     391            21.0600000   -0.128466168750
    128   S     392             7.4950000   -0.301266272463
    128   S     393             2.7970000   -0.255630702330
    128   S     394             0.5215000    1.093793361012

    129   S     395             0.1596000    1.000000000000

    130   P     396             9.4390000    0.056979251590
    130   P     397             2.0020000    0.313207211501
    130   P     398             0.5456000    0.760376741738

    131   P     399             0.1517000    1.000000000000

    132   D     400             0.5500000    1.000000000000

 C4        

    133   S     401          6665.0000000    0.000691583963
    133   S     402          1000.0000000    0.005325796153
    133   S     403           228.0000000    0.027060721042
    133   S     404            64.7100000    0.101656846141
    133   S     405            21.0600000    0.274574823617
    133   S     406             7.4950000    0.448294318924
    133   S     407             2.7970000    0.284902610715
    133   S     408             0.5215000    0.015194859206

    134   S     409          6665.0000000   -0.000293269653
    134   S     410          1000.0000000   -0.002318035474
    134   S     411           228.0000000   -0.011499786039
    134   S     412            64.7100000   -0.046826727010
    134   S     413            21.0600000   -0.128466168750
    134   S     414             7.4950000   -0.301266272463
    134   S     415             2.7970000   -0.255630702330
    134   S     416             0.5215000    1.093793361012

    135   S     417             0.1596000    1.000000000000

    136   P     418             9.4390000    0.056979251590
    136   P     419             2.0020000    0.313207211501
    136   P     420             0.5456000    0.760376741738

    137   P     421             0.1517000    1.000000000000

    138   D     422             0.5500000    1.000000000000

 C18       

    139   S     423          6665.0000000    0.000691583963
    139   S     424          1000.0000000    0.005325796153
    139   S     425           228.0000000    0.027060721042
    139   S     426            64.7100000    0.101656846141
    139   S     427            21.0600000    0.274574823617
    139   S     428             7.4950000    0.448294318924
    139   S     429             2.7970000    0.284902610715
    139   S     430             0.5215000    0.015194859206

    140   S     431          6665.0000000   -0.000293269653
    140   S     432          1000.0000000   -0.002318035474
    140   S     433           228.0000000   -0.011499786039
    140   S     434            64.7100000   -0.046826727010
    140   S     435            21.0600000   -0.128466168750
    140   S     436             7.4950000   -0.301266272463
    140   S     437             2.7970000   -0.255630702330
    140   S     438             0.5215000    1.093793361012

    141   S     439             0.1596000    1.000000000000

    142   P     440             9.4390000    0.056979251590
    142   P     441             2.0020000    0.313207211501
    142   P     442             0.5456000    0.760376741738

    143   P     443             0.1517000    1.000000000000

    144   D     444             0.5500000    1.000000000000

 C32       

    145   S     445          6665.0000000    0.000691583963
    145   S     446          1000.0000000    0.005325796153
    145   S     447           228.0000000    0.027060721042
    145   S     448            64.7100000    0.101656846141
    145   S     449            21.0600000    0.274574823617
    145   S     450             7.4950000    0.448294318924
    145   S     451             2.7970000    0.284902610715
    145   S     452             0.5215000    0.015194859206

    146   S     453          6665.0000000   -0.000293269653
    146   S     454          1000.0000000   -0.002318035474
    146   S     455           228.0000000   -0.011499786039
    146   S     456            64.7100000   -0.046826727010
    146   S     457            21.0600000   -0.128466168750
    146   S     458             7.4950000   -0.301266272463
    146   S     459             2.7970000   -0.255630702330
    146   S     460             0.5215000    1.093793361012

    147   S     461             0.1596000    1.000000000000

    148   P     462             9.4390000    0.056979251590
    148   P     463             2.0020000    0.313207211501
    148   P     464             0.5456000    0.760376741738

    149   P     465             0.1517000    1.000000000000

    150   D     466             0.5500000    1.000000000000

 C2        

    151   S     467          6665.0000000    0.000691583963
    151   S     468          1000.0000000    0.005325796153
    151   S     469           228.0000000    0.027060721042
    151   S     470            64.7100000    0.101656846141
    151   S     471            21.0600000    0.274574823617
    151   S     472             7.4950000    0.448294318924
    151   S     473             2.7970000    0.284902610715
    151   S     474             0.5215000    0.015194859206

    152   S     475          6665.0000000   -0.000293269653
    152   S     476          1000.0000000   -0.002318035474
    152   S     477           228.0000000   -0.011499786039
    152   S     478            64.7100000   -0.046826727010
    152   S     479            21.0600000   -0.128466168750
    152   S     480             7.4950000   -0.301266272463
    152   S     481             2.7970000   -0.255630702330
    152   S     482             0.5215000    1.093793361012

    153   S     483             0.1596000    1.000000000000

    154   P     484             9.4390000    0.056979251590
    154   P     485             2.0020000    0.313207211501
    154   P     486             0.5456000    0.760376741738

    155   P     487             0.1517000    1.000000000000

    156   D     488             0.5500000    1.000000000000

 C3        

    157   S     489          6665.0000000    0.000691583963
    157   S     490          1000.0000000    0.005325796153
    157   S     491           228.0000000    0.027060721042
    157   S     492            64.7100000    0.101656846141
    157   S     493            21.0600000    0.274574823617
    157   S     494             7.4950000    0.448294318924
    157   S     495             2.7970000    0.284902610715
    157   S     496             0.5215000    0.015194859206

    158   S     497          6665.0000000   -0.000293269653
    158   S     498          1000.0000000   -0.002318035474
    158   S     499           228.0000000   -0.011499786039
    158   S     500            64.7100000   -0.046826727010
    158   S     501            21.0600000   -0.128466168750
    158   S     502             7.4950000   -0.301266272463
    158   S     503             2.7970000   -0.255630702330
    158   S     504             0.5215000    1.093793361012

    159   S     505             0.1596000    1.000000000000

    160   P     506             9.4390000    0.056979251590
    160   P     507             2.0020000    0.313207211501
    160   P     508             0.5456000    0.760376741738

    161   P     509             0.1517000    1.000000000000

    162   D     510             0.5500000    1.000000000000

 C16       

    163   S     511          6665.0000000    0.000691583963
    163   S     512          1000.0000000    0.005325796153
    163   S     513           228.0000000    0.027060721042
    163   S     514            64.7100000    0.101656846141
    163   S     515            21.0600000    0.274574823617
    163   S     516             7.4950000    0.448294318924
    163   S     517             2.7970000    0.284902610715
    163   S     518             0.5215000    0.015194859206

    164   S     519          6665.0000000   -0.000293269653
    164   S     520          1000.0000000   -0.002318035474
    164   S     521           228.0000000   -0.011499786039
    164   S     522            64.7100000   -0.046826727010
    164   S     523            21.0600000   -0.128466168750
    164   S     524             7.4950000   -0.301266272463
    164   S     525             2.7970000   -0.255630702330
    164   S     526             0.5215000    1.093793361012

    165   S     527             0.1596000    1.000000000000

    166   P     528             9.4390000    0.056979251590
    166   P     529             2.0020000    0.313207211501
    166   P     530             0.5456000    0.760376741738

    167   P     531             0.1517000    1.000000000000

    168   D     532             0.5500000    1.000000000000

 C17       

    169   S     533          6665.0000000    0.000691583963
    169   S     534          1000.0000000    0.005325796153
    169   S     535           228.0000000    0.027060721042
    169   S     536            64.7100000    0.101656846141
    169   S     537            21.0600000    0.274574823617
    169   S     538             7.4950000    0.448294318924
    169   S     539             2.7970000    0.284902610715
    169   S     540             0.5215000    0.015194859206

    170   S     541          6665.0000000   -0.000293269653
    170   S     542          1000.0000000   -0.002318035474
    170   S     543           228.0000000   -0.011499786039
    170   S     544            64.7100000   -0.046826727010
    170   S     545            21.0600000   -0.128466168750
    170   S     546             7.4950000   -0.301266272463
    170   S     547             2.7970000   -0.255630702330
    170   S     548             0.5215000    1.093793361012

    171   S     549             0.1596000    1.000000000000

    172   P     550             9.4390000    0.056979251590
    172   P     551             2.0020000    0.313207211501
    172   P     552             0.5456000    0.760376741738

    173   P     553             0.1517000    1.000000000000

    174   D     554             0.5500000    1.000000000000

 H41       

    175   S     555            13.0100000    0.033498726390
    175   S     556             1.9620000    0.234800801174
    175   S     557             0.4446000    0.813682957883

    176   S     558             0.1220000    1.000000000000

    177   P     559             0.7270000    1.000000000000

 H43       

    178   S     560            13.0100000    0.033498726390
    178   S     561             1.9620000    0.234800801174
    178   S     562             0.4446000    0.813682957883

    179   S     563             0.1220000    1.000000000000

    180   P     564             0.7270000    1.000000000000

 H45       

    181   S     565            13.0100000    0.033498726390
    181   S     566             1.9620000    0.234800801174
    181   S     567             0.4446000    0.813682957883

    182   S     568             0.1220000    1.000000000000

    183   P     569             0.7270000    1.000000000000

 H47       

    184   S     570            13.0100000    0.033498726390
    184   S     571             1.9620000    0.234800801174
    184   S     572             0.4446000    0.813682957883

    185   S     573             0.1220000    1.000000000000

    186   P     574             0.7270000    1.000000000000

 H49       

    187   S     575            13.0100000    0.033498726390
    187   S     576             1.9620000    0.234800801174
    187   S     577             0.4446000    0.813682957883

    188   S     578             0.1220000    1.000000000000

    189   P     579             0.7270000    1.000000000000

 H51       

    190   S     580            13.0100000    0.033498726390
    190   S     581             1.9620000    0.234800801174
    190   S     582             0.4446000    0.813682957883

    191   S     583             0.1220000    1.000000000000

    192   P     584             0.7270000    1.000000000000

 H67       

    193   S     585            13.0100000    0.033498726390
    193   S     586             1.9620000    0.234800801174
    193   S     587             0.4446000    0.813682957883

    194   S     588             0.1220000    1.000000000000

    195   P     589             0.7270000    1.000000000000

 H69       

    196   S     590            13.0100000    0.033498726390
    196   S     591             1.9620000    0.234800801174
    196   S     592             0.4446000    0.813682957883

    197   S     593             0.1220000    1.000000000000

    198   P     594             0.7270000    1.000000000000

 H71       

    199   S     595            13.0100000    0.033498726390
    199   S     596             1.9620000    0.234800801174
    199   S     597             0.4446000    0.813682957883

    200   S     598             0.1220000    1.000000000000

    201   P     599             0.7270000    1.000000000000

 H73       

    202   S     600            13.0100000    0.033498726390
    202   S     601             1.9620000    0.234800801174
    202   S     602             0.4446000    0.813682957883

    203   S     603             0.1220000    1.000000000000

    204   P     604             0.7270000    1.000000000000

 H75       

    205   S     605            13.0100000    0.033498726390
    205   S     606             1.9620000    0.234800801174
    205   S     607             0.4446000    0.813682957883

    206   S     608             0.1220000    1.000000000000

    207   P     609             0.7270000    1.000000000000

 H77       

    208   S     610            13.0100000    0.033498726390
    208   S     611             1.9620000    0.234800801174
    208   S     612             0.4446000    0.813682957883

    209   S     613             0.1220000    1.000000000000

    210   P     614             0.7270000    1.000000000000

 H79       

    211   S     615            13.0100000    0.033498726390
    211   S     616             1.9620000    0.234800801174
    211   S     617             0.4446000    0.813682957883

    212   S     618             0.1220000    1.000000000000

    213   P     619             0.7270000    1.000000000000

 H81       

    214   S     620            13.0100000    0.033498726390
    214   S     621             1.9620000    0.234800801174
    214   S     622             0.4446000    0.813682957883

    215   S     623             0.1220000    1.000000000000

    216   P     624             0.7270000    1.000000000000

 H83       

    217   S     625            13.0100000    0.033498726390
    217   S     626             1.9620000    0.234800801174
    217   S     627             0.4446000    0.813682957883

    218   S     628             0.1220000    1.000000000000

    219   P     629             0.7270000    1.000000000000

 C30       

    220   S     630          6665.0000000    0.000691583963
    220   S     631          1000.0000000    0.005325796153
    220   S     632           228.0000000    0.027060721042
    220   S     633            64.7100000    0.101656846141
    220   S     634            21.0600000    0.274574823617
    220   S     635             7.4950000    0.448294318924
    220   S     636             2.7970000    0.284902610715
    220   S     637             0.5215000    0.015194859206

    221   S     638          6665.0000000   -0.000293269653
    221   S     639          1000.0000000   -0.002318035474
    221   S     640           228.0000000   -0.011499786039
    221   S     641            64.7100000   -0.046826727010
    221   S     642            21.0600000   -0.128466168750
    221   S     643             7.4950000   -0.301266272463
    221   S     644             2.7970000   -0.255630702330
    221   S     645             0.5215000    1.093793361012

    222   S     646             0.1596000    1.000000000000

    223   P     647             9.4390000    0.056979251590
    223   P     648             2.0020000    0.313207211501
    223   P     649             0.5456000    0.760376741738

    224   P     650             0.1517000    1.000000000000

    225   D     651             0.5500000    1.000000000000

 H10       

    226   S     652            13.0100000    0.033498726390
    226   S     653             1.9620000    0.234800801174
    226   S     654             0.4446000    0.813682957883

    227   S     655             0.1220000    1.000000000000

    228   P     656             0.7270000    1.000000000000

 H10       

    229   S     657            13.0100000    0.033498726390
    229   S     658             1.9620000    0.234800801174
    229   S     659             0.4446000    0.813682957883

    230   S     660             0.1220000    1.000000000000

    231   P     661             0.7270000    1.000000000000

 C31       

    232   S     662          6665.0000000    0.000691583963
    232   S     663          1000.0000000    0.005325796153
    232   S     664           228.0000000    0.027060721042
    232   S     665            64.7100000    0.101656846141
    232   S     666            21.0600000    0.274574823617
    232   S     667             7.4950000    0.448294318924
    232   S     668             2.7970000    0.284902610715
    232   S     669             0.5215000    0.015194859206

    233   S     670          6665.0000000   -0.000293269653
    233   S     671          1000.0000000   -0.002318035474
    233   S     672           228.0000000   -0.011499786039
    233   S     673            64.7100000   -0.046826727010
    233   S     674            21.0600000   -0.128466168750
    233   S     675             7.4950000   -0.301266272463
    233   S     676             2.7970000   -0.255630702330
    233   S     677             0.5215000    1.093793361012

    234   S     678             0.1596000    1.000000000000

    235   P     679             9.4390000    0.056979251590
    235   P     680             2.0020000    0.313207211501
    235   P     681             0.5456000    0.760376741738

    236   P     682             0.1517000    1.000000000000

    237   D     683             0.5500000    1.000000000000

 H11       

    238   S     684            13.0100000    0.033498726390
    238   S     685             1.9620000    0.234800801174
    238   S     686             0.4446000    0.813682957883

    239   S     687             0.1220000    1.000000000000

    240   P     688             0.7270000    1.000000000000

 H11       

    241   S     689            13.0100000    0.033498726390
    241   S     690             1.9620000    0.234800801174
    241   S     691             0.4446000    0.813682957883

    242   S     692             0.1220000    1.000000000000

    243   P     693             0.7270000    1.000000000000

 C32       

    244   S     694          6665.0000000    0.000691583963
    244   S     695          1000.0000000    0.005325796153
    244   S     696           228.0000000    0.027060721042
    244   S     697            64.7100000    0.101656846141
    244   S     698            21.0600000    0.274574823617
    244   S     699             7.4950000    0.448294318924
    244   S     700             2.7970000    0.284902610715
    244   S     701             0.5215000    0.015194859206

    245   S     702          6665.0000000   -0.000293269653
    245   S     703          1000.0000000   -0.002318035474
    245   S     704           228.0000000   -0.011499786039
    245   S     705            64.7100000   -0.046826727010
    245   S     706            21.0600000   -0.128466168750
    245   S     707             7.4950000   -0.301266272463
    245   S     708             2.7970000   -0.255630702330
    245   S     709             0.5215000    1.093793361012

    246   S     710             0.1596000    1.000000000000

    247   P     711             9.4390000    0.056979251590
    247   P     712             2.0020000    0.313207211501
    247   P     713             0.5456000    0.760376741738

    248   P     714             0.1517000    1.000000000000

    249   D     715             0.5500000    1.000000000000

 H11       

    250   S     716            13.0100000    0.033498726390
    250   S     717             1.9620000    0.234800801174
    250   S     718             0.4446000    0.813682957883

    251   S     719             0.1220000    1.000000000000

    252   P     720             0.7270000    1.000000000000

 H11       

    253   S     721            13.0100000    0.033498726390
    253   S     722             1.9620000    0.234800801174
    253   S     723             0.4446000    0.813682957883

    254   S     724             0.1220000    1.000000000000

    255   P     725             0.7270000    1.000000000000

 H12       

    256   S     726            13.0100000    0.033498726390
    256   S     727             1.9620000    0.234800801174
    256   S     728             0.4446000    0.813682957883

    257   S     729             0.1220000    1.000000000000

    258   P     730             0.7270000    1.000000000000

 H12       

    259   S     731            13.0100000    0.033498726390
    259   S     732             1.9620000    0.234800801174
    259   S     733             0.4446000    0.813682957883

    260   S     734             0.1220000    1.000000000000

    261   P     735             0.7270000    1.000000000000

 H12       

    262   S     736            13.0100000    0.033498726390
    262   S     737             1.9620000    0.234800801174
    262   S     738             0.4446000    0.813682957883

    263   S     739             0.1220000    1.000000000000

    264   P     740             0.7270000    1.000000000000

 TOTAL NUMBER OF BASIS SET SHELLS             =  264
 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =  565
 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
 THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
 NUMBER OF ELECTRONS                          =  188
 CHARGE OF MOLECULE                           =    1
 SPIN MULTIPLICITY                            =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA)          =   94
 NUMBER OF OCCUPIED ORBITALS (BETA )          =   94
 TOTAL NUMBER OF ATOMS                        =   63
 THE NUCLEAR REPULSION ENERGY IS     1947.7992992126

     $CONTRL OPTIONS
     ---------------
 SCFTYP=MCSCF        RUNTYP=ENERGY       EXETYP=RUN     
 MPLEVL=       0     CITYP =NONE         CCTYP =NONE         VBTYP =NONE    
 MULT  =       1     ICHARG=       1     NZVAR =       0     COORD =UNIQUE  
 PP    =NONE         RELWFN=NONE         LOCAL =NONE         NUMGRD=       F
 ISPHER=       1     NOSYM =       0     MAXIT =      50     UNITS =ANGS    
 PLTORB=       F     MOLPLT=       F     AIMPAC=       F     FRIEND=        
 NPRINT=      -5     IREST =       0     GEOM  =INPUT   
 NORMF =       0     NORMP =       0     ITOL  =      20     ICUT  =      10
 INTTYP=BEST         GRDTYP=BEST         QMTTOL= 1.0E-06

     $SYSTEM OPTIONS
     ---------------
  REPLICATED MEMORY=    30000000 WORDS (ON EVERY NODE).
 DISTRIBUTED MEMDDI=           0 MILLION WORDS IN AGGREGATE,
 MEMDDI DISTRIBUTED OVER   1 PROCESSORS IS           0 WORDS/PROCESSOR.
 TOTAL MEMORY REQUESTED ON EACH PROCESSOR=    30000000 WORDS.
 TIMLIM=      100000.00 MINUTES, OR    69.44 DAYS.
 PARALL= F  BALTYP=  NXTVAL  KDIAG=    0  COREFL= F

          ----------------
          PROPERTIES INPUT
          ----------------

     MOMENTS            FIELD           POTENTIAL          DENSITY
 IEMOM =       1   IEFLD =       0   IEPOT =       0   IEDEN =       0
 WHERE =COMASS     WHERE =NUCLEI     WHERE =NUCLEI     WHERE =NUCLEI  
 OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH    
 IEMINT=       0   IEFINT=       0                     IEDINT=       0
                                                       MORB  =       0

     -------------------------------
     INTEGRAL TRANSFORMATION OPTIONS
     -------------------------------
     NWORD  =       0     CUTOFF = 1.0E-09
     MPTRAN =       0     DIRTRF =       T
     AOINTS =DUP     

          ----------------------
          MCSCF INPUT PARAMETERS
          ----------------------
 CONVERGER SELECTION: FOCAS = F  SOSCF = T  FULLNR = F  QUD = F  JACOBI = F
 SECULAR EQUATION METHOD CISTEP = ALDET   
 --- GENERAL INPUT OPTIONS:
 MAXIT =     100  MICIT =       5  ACURCY= 1.000E-05
 DAMP  =   0.000  CANONC=       T  ENGTOL= 1.000E-10
 EKT   =       F  NPUNCH=       2  NWORD =         0
 --- INPUT FOR SOSCF CONVERGER:
 FORS  =       T  NOFO  =       1

          ----------------------
          INTEGRAL INPUT OPTIONS
          ----------------------
 NOPK  =       1 NORDER=       0 SCHWRZ=       T

     ------------------------------------------
     THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
     ------------------------------------------

 -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
 AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
 SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS  540

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A   =  540

 ..... DONE SETTING UP THE RUN .....
 STEP CPU TIME =    19.36 TOTAL CPU TIME =       19.4 (    0.3 MIN)
 TOTAL WALL CLOCK TIME=       19.4 SECONDS, CPU UTILIZATION IS  99.76%
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     1.62 TOTAL CPU TIME =       21.0 (    0.3 MIN)
 TOTAL WALL CLOCK TIME=       21.0 SECONDS, CPU UTILIZATION IS  99.71%

          -------------
          GUESS OPTIONS
          -------------
          GUESS =MOREAD            NORB  =     540          NORDER=       0
          MIX   =       F          PRTMO =       F          PUNMO =       F
          TOLZ  = 1.0E-08          TOLE  = 1.0E-05
          SYMDEN=       F          PURIFY=       F

 INITIAL GUESS ORBITALS GENERATED BY MOREAD   ROUTINE.

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
    94 ORBITALS ARE OCCUPIED (   25 CORE ORBITALS).
     1=A        2=A        3=A        4=A        5=A        6=A        7=A   
     8=A        9=A       10=A       11=A       12=A       13=A       14=A   
    15=A       16=A       17=A       18=A       19=A       20=A       21=A   
    22=A       23=A       24=A       25=A       26=A       27=A       28=A   
    29=A       30=A       31=A       32=A       33=A       34=A       35=A   
    36=A       37=A       38=A       39=A       40=A       41=A       42=A   
    43=A       44=A       45=A       46=A       47=A       48=A       49=A   
    50=A       51=A       52=A       53=A       54=A       55=A       56=A   
    57=A       58=A       59=A       60=A       61=A       62=A       63=A   
    64=A       65=A       66=A       67=A       68=A       69=A       70=A   
    71=A       72=A       73=A       74=A       75=A       76=A       77=A   
    78=A       79=A       80=A       81=A       82=A       83=A       84=A   
    85=A       86=A       87=A       88=A       89=A       90=A       91=A   
    92=A       93=A       94=A       95=A       96=A       97=A       98=A   
    99=A      100=A      101=A      102=A      103=A      104=A      105=A   
   106=A      107=A      108=A      109=A      110=A      111=A      112=A   
   113=A      114=A      115=A      116=A      117=A      118=A      119=A   
   120=A      121=A      122=A      123=A      124=A      125=A      126=A   
   127=A      128=A      129=A      130=A      131=A      132=A      133=A   
   134=A      135=A      136=A      137=A      138=A      139=A      140=A   
   141=A      142=A      143=A      144=A      145=A      146=A      147=A   
   148=A      149=A      150=A      151=A      152=A      153=A      154=A   
   155=A      156=A      157=A      158=A      159=A      160=A      161=A   
   162=A      163=A      164=A      165=A      166=A      167=A      168=A   
   169=A      170=A      171=A      172=A      173=A      174=A      175=A   
   176=A      177=A      178=A      179=A      180=A      181=A      182=A   
   183=A      184=A      185=A      186=A      187=A      188=A      189=A   
   190=A      191=A      192=A      193=A      194=A      195=A      196=A   
   197=A      198=A      199=A      200=A      201=A      202=A      203=A   
   204=A      205=A      206=A      207=A      208=A      209=A      210=A   
   211=A      212=A      213=A      214=A      215=A      216=A      217=A   
   218=A      219=A      220=A      221=A      222=A      223=A      224=A   
   225=A      226=A      227=A      228=A      229=A      230=A      231=A   
   232=A      233=A      234=A      235=A      236=A      237=A      238=A   
   239=A      240=A      241=A      242=A      243=A      244=A      245=A   
   246=A      247=A      248=A      249=A      250=A      251=A      252=A   
   253=A      254=A      255=A      256=A      257=A      258=A      259=A   
   260=A      261=A      262=A      263=A      264=A      265=A      266=A   
   267=A      268=A      269=A      270=A      271=A      272=A      273=A   
   274=A      275=A      276=A      277=A      278=A      279=A      280=A   
   281=A      282=A      283=A      284=A      285=A      286=A      287=A   
   288=A      289=A      290=A      291=A      292=A      293=A      294=A   
   295=A      296=A      297=A      298=A      299=A      300=A      301=A   
   302=A      303=A      304=A      305=A      306=A      307=A      308=A   
   309=A      310=A      311=A      312=A      313=A      314=A      315=A   
   316=A      317=A      318=A      319=A      320=A      321=A      322=A   
   323=A      324=A      325=A      326=A      327=A      328=A      329=A   
   330=A      331=A      332=A      333=A      334=A      335=A      336=A   
   337=A      338=A      339=A      340=A      341=A      342=A      343=A   
   344=A      345=A      346=A      347=A      348=A      349=A      350=A   
   351=A      352=A      353=A      354=A      355=A      356=A      357=A   
   358=A      359=A      360=A      361=A      362=A      363=A      364=A   
   365=A      366=A      367=A      368=A      369=A      370=A      371=A   
   372=A      373=A      374=A      375=A      376=A      377=A      378=A   
   379=A      380=A      381=A      382=A      383=A      384=A      385=A   
   386=A      387=A      388=A      389=A      390=A      391=A      392=A   
   393=A      394=A      395=A      396=A      397=A      398=A      399=A   
   400=A      401=A      402=A      403=A      404=A      405=A      406=A   
   407=A      408=A      409=A      410=A      411=A      412=A      413=A   
   414=A      415=A      416=A      417=A      418=A      419=A      420=A   
   421=A      422=A      423=A      424=A      425=A      426=A      427=A   
   428=A      429=A      430=A      431=A      432=A      433=A      434=A   
   435=A      436=A      437=A      438=A      439=A      440=A      441=A   
   442=A      443=A      444=A      445=A      446=A      447=A      448=A   
   449=A      450=A      451=A      452=A      453=A      454=A      455=A   
   456=A      457=A      458=A      459=A      460=A      461=A      462=A   
   463=A      464=A      465=A      466=A      467=A      468=A      469=A   
   470=A      471=A      472=A      473=A      474=A      475=A      476=A   
   477=A      478=A      479=A      480=A      481=A      482=A      483=A   
   484=A      485=A      486=A      487=A      488=A      489=A      490=A   
   491=A      492=A      493=A      494=A      495=A      496=A      497=A   
   498=A      499=A      500=A      501=A      502=A      503=A      504=A   
   505=A      506=A      507=A      508=A      509=A      510=A      511=A   
   512=A      513=A      514=A      515=A      516=A      517=A      518=A   
   519=A      520=A      521=A      522=A      523=A      524=A      525=A   
   526=A      527=A      528=A      529=A      530=A      531=A      532=A   
   533=A      534=A      535=A      536=A      537=A      538=A      539=A   
   540=A   
 ...... END OF INITIAL ORBITAL SELECTION ......
 STEP CPU TIME =    10.75 TOTAL CPU TIME =       31.7 (    0.5 MIN)
 TOTAL WALL CLOCK TIME=       31.8 SECONDS, CPU UTILIZATION IS  99.76%

                    ----------------------
                    AO INTEGRAL TECHNOLOGY
                    ----------------------
     S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
        KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
     S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
        KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
     S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
        ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
        SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
     S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
        MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.11 TOTAL CPU TIME =       31.8 (    0.5 MIN)
 TOTAL WALL CLOCK TIME=       31.9 SECONDS, CPU UTILIZATION IS  99.76%

     --------------------------------------------------
          AMES LABORATORY DETERMINANTAL FULL CI
     PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
     --------------------------------------------------

 THE POINT GROUP                  =   C1      
 THE STATE SYMMETRY               =   A       
 NUMBER OF CORE ORBITALS          =   88
 NUMBER OF ACTIVE ORBITALS        =   12
 NUMBER OF ALPHA ELECTRONS        =   94 (   6 ACTIVE)
 NUMBER OF BETA ELECTRONS         =   94 (   6 ACTIVE)
 NUMBER OF OCCUPIED ORBITALS      =  100
 NUMBER OF CI STATES REQUESTED    =    3
 NUMBER OF CI STARTING VECTORS    =    3
 MAX. NO. OF CI EXPANSION VECTORS =   10
 SIZE OF INITIAL CI GUESS MATRIX  =  300
 MAX. NO. OF CI ITERS/STATE       =  100
 CI DIAGONALIZATION CRITERION     = 1.00E-05
 PURE SPIN STATE AVERAGED 1E- AND 2E- DENSITY MATRIX OPTION=.T.
 STATE=   1 DM2 WEIGHT=   0.50000     STATE=   2 DM2 WEIGHT=   0.50000
 STATE-AVERAGED MCSCF USING IROOT=  0 AS ITS STATE-SPECIFIC E

 CORRELATION ENERGY ANALYSIS      =    F

 SYMMETRIES FOR THE  88 CORE,  12 ACTIVE ARE

     CORE= A     A     A     A     A     A     A     A     A     A   
           A     A     A     A     A     A     A     A     A     A   
           A     A     A     A     A     A     A     A     A     A   
           A     A     A     A     A     A     A     A     A     A   
           A     A     A     A     A     A     A     A     A     A   
           A     A     A     A     A     A     A     A     A     A   
           A     A     A     A     A     A     A     A     A     A   
           A     A     A     A     A     A     A     A     A     A   
           A     A     A     A     A     A     A     A   

   ACTIVE= A     A     A     A     A     A     A     A     A     A   
           A     A   
 OPENING FILE DAFL30 WITH      81 LOGICAL RECORDS OF  319225 WORDS
 WITH A MAXIMUM OF       12636 PHYSICAL RECORDS OF    2048 WORDS

          ------------------------------
          CASSCF INTEGRAL TRANSFORMATION
          ------------------------------
 AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE...
 MEMORY WHICH WOULD BE NEEDED FOR SINGLE PASS TRANSFORMATION = 1097789552

 ----- CHOOSING TWO STEPS TRANSFORMATION -----
 NUMBER OF WORDS USED      =   13701452
 NUMBER OF WORDS AVAILABLE =   30000000

 ----- NUCLEAR REPULSION ENERGY =   1947.79929921
 ----- FROZEN CORE ENERGY       =  -2916.86116833

 ... SYMMETRY ...           CPU =    3.80
 ... (PQ|RS) -> (PQ|KL) ... CPU = 3518.83
 ... (PQ|KL) -> (IJ|KL) ... CPU =    5.34

 NUMBER OF (PQ|KL) INTEGRALS WRITTEN    4702322
 NUMBER OF (IJ|KL) INTEGRALS WRITTEN       3081
 ..... END OF CAS INTEGRAL TRANSFORMATION .....
 STEP CPU TIME =  3528.86 TOTAL CPU TIME =     3560.7 (   59.3 MIN)
 TOTAL WALL CLOCK TIME=     3572.0 SECONDS, CPU UTILIZATION IS  99.68%

     --------------------------------------------------
          AMES LABORATORY DETERMINANTAL FULL CI
     PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
     --------------------------------------------------

 THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A  
 IN POINT GROUP C1   WITH SZ=  0.0 IS         853776
 WHICH INCLUDES         226512 CSFS WITH S=  0.0
 WHICH INCLUDES         382239 CSFS WITH S=  1.0
 WHICH INCLUDES         196625 CSFS WITH S=  2.0
 WHICH INCLUDES          44044 CSFS WITH S=  3.0
 WHICH INCLUDES           4212 CSFS WITH S=  4.0
 WHICH INCLUDES            143 CSFS WITH S=  5.0
 WHICH INCLUDES              1 CSFS WITH S=  6.0
 THE DETERMINANT FULL CI REQUIRES    18124413 WORDS
 INITIAL CI VECTOR GUESS TIME  :          0.9
 INITIAL FULL CI ITERATION TIME:         21.7

 ITERATION      ENERGY           GRADIENT
     0     -985.2624866972     0.26679951
     0     -985.1981275939     0.26425146
     0     -985.1490472426     0.28677652

     1     -985.3435515271     0.13096883
     1     -985.2795751685     0.12644842
     1     -985.2395790827     0.14368350

     2     -985.3562406776     0.07164711
     2     -985.2928420986     0.06584860
     2     -985.2543080653     0.08071528

     3     -985.3587252631     0.03952336
     3     -985.2953730080     0.03684353
     3     -985.2572118097     0.04719039

     4     -985.3600491097     0.02052386
     4     -985.2970160377     0.02579397
     4     -985.2591210242     0.03588788

     5     -985.3602419171     0.01029433
     5     -985.2974239585     0.01550878
     5     -985.2598633785     0.02086598

     6     -985.3603247105     0.00742299
     6     -985.2977128381     0.01536665
     6     -985.2603056341     0.02006880

     7     -985.3603505467     0.00387296
     7     -985.2978540420     0.00943071
     7     -985.2605304961     0.01096868

     8     -985.3603628497     0.00310530
     8     -985.2979472078     0.00906721
     8     -985.2606984741     0.01260242

     9     -985.3603673027     0.00166032
     9     -985.2980005923     0.00615649
     9     -985.2607936425     0.00649826

    10     -985.3603693416     0.00135012
    10     -985.2980381385     0.00618628
    10     -985.2608540948     0.00809049

    11     -985.3603701802     0.00076892
    11     -985.2980605596     0.00409557
    11     -985.2608937415     0.00439816

    12     -985.3603706158     0.00063145
    12     -985.2980759742     0.00395322
    12     -985.2609268575     0.00612994

    13     -985.3603707996     0.00035156
    13     -985.2980856755     0.00277439
    13     -985.2609489710     0.00301362

    14     -985.3603708868     0.00029376
    14     -985.2980926816     0.00281595
    14     -985.2609634262     0.00410357

    15     -985.3603709266     0.00017131
    15     -985.2980971985     0.00191447
    15     -985.2609739724     0.00223553

    16     -985.3603709481     0.00014614
    16     -985.2981004256     0.00190265
    16     -985.2609836719     0.00347660

    17     -985.3603709579     0.00008268
    17     -985.2981025791     0.00134336
    17     -985.2609907688     0.00166487

    18     -985.3603709627     0.00007150
    18     -985.2981041762     0.00139892
    18     -985.2609955726     0.00242996

    19     -985.3603709650     0.00004290
    19     -985.2981052594     0.00096489
    19     -985.2609993495     0.00133692

    20     -985.3603709663     0.00003792
    20     -985.2981060543     0.00098575
    20     -985.2610031081     0.00224556

    21     -985.3603709670     0.00002219
    21     -985.2981066052     0.00070526
    21     -985.2610060361     0.00106878

    22     -985.3603709673     0.00001951
    22     -985.2981070210     0.00074055
    22     -985.2610080636     0.00161375

    23     -985.3603709675     0.00001223
    23     -985.2981073118     0.00052537
    23     -985.2610097272     0.00090227

    24     -985.3603709676     0.00001091
    24     -985.2981075288     0.00053664
    24     -985.2610114548     0.00156348

    25     -985.3603709676     0.00000662
    25     -985.2981076828     0.00039506
    25     -985.2610128421     0.00074849


 CONVERGED STATE    1 ENERGY=     -985.3603709676 IN   25 ITERS

     0     -985.2981076828     0.00039506
     0     -985.2610128421     0.00074849

     1     -985.2981077494     0.00032771
     1     -985.2610134021     0.00079927

     2     -985.2981080942     0.00026559
     2     -985.2610178251     0.00208475

     3     -985.2981081225     0.00011225
     3     -985.2610191811     0.00061221

     4     -985.2981081260     0.00004393
     4     -985.2610193259     0.00032197

     5     -985.2981081274     0.00002554
     5     -985.2610193933     0.00028951

     6     -985.2981081287     0.00003745
     6     -985.2610194991     0.00024379

     7     -985.2981081291     0.00001144
     7     -985.2610195308     0.00012900

     8     -985.2981081291     0.00000614
     8     -985.2610195445     0.00008405


 CONVERGED STATE    2 ENERGY=     -985.2981081291 IN   34 ITERS

     0     -985.2610195445     0.00008405
     1     -985.2610195507     0.00009154
     2     -985.2610195621     0.00010941
     3     -985.2610195752     0.00010533
     4     -985.2610195798     0.00004735
     5     -985.2610195812     0.00002998
     6     -985.2610195824     0.00003014
     7     -985.2610195829     0.00002142
     8     -985.2610195831     0.00001745
     9     -985.2610195834     0.00001107
    10     -985.2610195835     0.00001006
    11     -985.2610195836     0.00001065
    12     -985.2610195837     0.00000553

 CONVERGED STATE    3 ENERGY=     -985.2610195837 IN   47 ITERS

 ALL STATES CONVERGED.

 CI EIGENVECTORS WILL BE LABELED IN GROUP=C1      
 PRINTING CI COEFFICIENTS LARGER THAN  0.050000

 STATE   1  ENERGY=      -985.3603709677  S=  0.00  SZ=  0.00  SPACE SYM=A   

    ALPHA     |    BETA      | COEFFICIENT
--------------|--------------|------------
 111111000000 | 111111000000 |   0.8811206
 111110100000 | 111110100000 |  -0.0976926
 111110010000 | 111110010000 |  -0.0871504
 101111100000 | 101111100000 |  -0.0629774
 111110100000 | 111111000000 |  -0.0600830
 111111000000 | 111110100000 |  -0.0600830
 111110010000 | 111111000000 |   0.0512081
 111111000000 | 111110010000 |   0.0512081

 STATE   2  ENERGY=      -985.2981081291  S=  1.00  SZ=  0.00  SPACE SYM=A   

    ALPHA     |    BETA      | COEFFICIENT
--------------|--------------|------------
 111111000000 | 111110100000 |   0.5938849
 111110100000 | 111111000000 |  -0.5938849
 111111000000 | 111110010000 |  -0.1433145
 111110010000 | 111111000000 |   0.1433145
 111111000000 | 101111100000 |  -0.1001806
 101111100000 | 111111000000 |   0.1001806
 111110100000 | 111110010000 |  -0.0682697
 111110010000 | 111110100000 |   0.0682697
 111111000000 | 101111010000 |  -0.0574350
 101111010000 | 111111000000 |   0.0574350

 STATE   3  ENERGY=      -985.2610195837  S=  0.00  SZ=  0.00  SPACE SYM=A   

    ALPHA     |    BETA      | COEFFICIENT
--------------|--------------|------------
 111110100000 | 111111000000 |   0.6020965
 111111000000 | 111110100000 |   0.6020965
 111111000000 | 111111000000 |   0.1304909
 101111010000 | 111111000000 |  -0.0901505
 111111000000 | 101111010000 |  -0.0901505
 111110010000 | 111110100000 |  -0.0737922
 111110100000 | 111110010000 |  -0.0737922
 101111100000 | 111110100000 |  -0.0703331
 111110100000 | 101111100000 |  -0.0703331
 111110001000 | 101111100000 |  -0.0541103
 101111100000 | 111110001000 |  -0.0541103
 111101100000 | 111110010000 |  -0.0530050
 111110010000 | 111101100000 |  -0.0530050
 ..... DONE WITH DETERMINANT CI COMPUTATION .....
 STEP CPU TIME =   815.17 TOTAL CPU TIME =     4375.9 (   72.9 MIN)
 TOTAL WALL CLOCK TIME=     4397.8 SECONDS, CPU UTILIZATION IS  99.50%

     --------------------------------------------------
      ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION
     PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
     --------------------------------------------------

    1746551 WORDS WILL BE USED TO FORM THE DENSITIES
 THE DENSITIES ARE STATE AVERAGED OVER   2 ROOT(S)
 STATE=   1   ENERGY=     -985.3603709677   WEIGHT= 0.50000   S=  0.00
 STATE=   3   ENERGY=     -985.2610195837   WEIGHT= 0.50000   S=  0.00
 SIEVING THE A    SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP C1      
       3081 NONZERO DM2 ELEMENTS WRITTEN IN       1 RECORDS TO FILE 15
 ..... DONE WITH 1 AND 2 PARTICLE DENSITY MATRIX .....
 STEP CPU TIME =    16.50 TOTAL CPU TIME =     4392.4 (   73.2 MIN)
 TOTAL WALL CLOCK TIME=     4414.5 SECONDS, CPU UTILIZATION IS  99.50%

 ITER     TOTAL ENERGY      DEL(E)  LAGRANGIAN ASYMMETRY   SQCDF  MICIT   DAMP
   1     -985.310695276 -0.310695276  0.011320  182   28 9.586E-04  5   0.0000
       ----------START APPROXIMATE SECOND ORDER MCSCF----------
   2     -985.313120903 -0.002425627  0.001874  182   28 3.393E-05  1   0.0000
   3     -985.313274490 -0.000153587  0.000466  384   27 5.806E-06  1   0.0000
   4     -985.313289549 -0.000015060  0.000152  324   42 5.515E-07  1   0.0000
   5     -985.313291032 -0.000001482  0.000082  504   76 3.005E-07  1   0.0000
   6     -985.313291561 -0.000000529  0.000037  504   76 5.413E-08  1   0.0000
   7     -985.313291643 -0.000000082  0.000019  504   26 2.029E-08  1   0.0000
   8     -985.313291666 -0.000000023  0.000010  504   26 7.374E-09  1   0.0000
   9     -985.313291672 -0.000000006  0.000005  504   76 2.031E-09  1   0.0000

          --------------------
          LAGRANGIAN CONVERGED
          --------------------

 FINAL MCSCF ENERGY IS     -985.3132916716 AFTER   9 ITERATIONS
 .....DONE WITH MCSCF ITERATIONS.....
 STEP CPU TIME = 35298.52 TOTAL CPU TIME =    39690.9 (  661.5 MIN)
 TOTAL WALL CLOCK TIME=    39834.0 SECONDS, CPU UTILIZATION IS  99.64%
 18124413 WORDS OF DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY Wed Jul 12 05:37:03 2006
 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server.

 ----------------------------------------
 CPU timing information for all processes
 ========================================
 0: 39679.015000 + 12.718000 = 39691.733000
 1: 7.843000 + 9.312000 = 17.155000
 ----------------------------------------
 ddikick.x: exited gracefully.
----- accounting info -----