 OPT WB97X-D 6-31G*
carotene.cdxml
0 1
 6  -0.853039372   3.374673725 -12.702439211
 6   0.546081440   3.502145513 -13.291844914
 6   1.074330825   2.116403808 -13.638081050
 6   1.197500006   1.204783569 -12.403487032
 6  -0.045343871   1.320427888 -11.506431134
 6  -0.974053175   2.284489626 -11.661585683
 6  -0.133311619   0.312890388 -10.426962401
 6  -0.236154740   0.611401587  -9.121586606
 6  -0.288543357  -0.347667468  -8.018713346
 6  -0.361321018   0.132875624  -6.755271367
 6  -0.402301403  -0.619952914  -5.520230417
 6  -0.454984315  -0.028553911  -4.308398079
 6  -0.479625850  -0.707124443  -3.019977602
 6  -0.511055866   0.050277026  -1.895139937
 6  -0.246589214  -1.812579188  -8.362872124
 6  -0.458337448  -2.213057183  -3.017204315
 6  -2.246355418   2.376031757 -10.857334458
 6   1.373484479  -0.239663544 -12.909263925
 6   2.443571390   1.585722795 -11.581059015
 6  -0.771621577  -3.436753751  12.664625756
 6   0.626194095  -3.524739282  13.264168638
 6   1.104982281  -2.126205447  13.630452872
 6   1.208578054  -1.197608074  12.406696548
 6  -0.023006276  -1.343181385  11.498475908
 6  -0.920724358  -2.338925989  11.635414033
 6  -0.136903682  -0.326361788  10.430254931
 6  -0.227381504  -0.613366889   9.121374611
 6  -0.309585130   0.354865384   8.028417164
 6  -0.368265160  -0.116024324   6.760661238
 6  -0.436327597   0.644495974   5.531525046
 6  -0.467356243   0.058893710   4.316155940
 6  -0.518414144   0.742246082   3.031117827
 6  -0.515485581  -0.011206763   1.903286752
 6  -0.312650700   1.816942195   8.386498968
 6  -0.561689123   2.247587579   3.035511098
 6  -0.534862389   0.442234028   0.532971748
 6  -0.515461813  -0.400378057  -0.523817039
 6  -2.184086722  -2.463620356  10.821452661
 6   1.334974329   0.246044083  12.929129242
 6   2.472342583  -1.530672785  11.590478288
 1  -1.580475724   3.174874761 -13.504823500
 1  -1.168497048   4.326450899 -12.253469552
 1   0.527966455   4.141603708 -14.181442541
 1   1.210184466   3.988498243 -12.567084369
 1   0.387009732   1.649766593 -14.358052714
 1   2.052363878   2.180762304 -14.131440543
 1  -0.055771240  -0.731843404 -10.723333234
 1  -0.269938819   1.663170616  -8.837804029
 1  -0.384393720   1.216754764  -6.636335297
 1  -0.381858699  -1.704786022  -5.580324117
 1  -0.472668420   1.061198556  -4.269909747
 1  -0.525538183   1.133010560  -2.025232511
 1  -1.085119726  -2.078236552  -9.017358188
 1  -0.292409414  -2.456669845  -7.483647139
 1   0.674901144  -2.054113181  -8.906330081
 1  -1.310853518  -2.610504799  -3.580276163
 1  -0.499535079  -2.634626335  -2.012197642
 1   0.452214161  -2.587028448  -3.500099542
 1  -2.199136564   3.205425694 -10.139202892
 1  -2.464703314   1.462736677 -10.301586386
 1  -3.091240950   2.590286904 -11.524813225
 1   1.654813380  -0.928502714 -12.106297215
 1   0.454022394  -0.610402236 -13.376690843
 1   2.171647938  -0.272478449 -13.659940110
 1   2.523581266   0.959630055 -10.686327147
 1   3.354198851   1.449724692 -12.177060776
 1   2.402403716   2.628456710 -11.249872697
 1  -1.051354421  -4.393043655  12.201785745
 1  -1.511858440  -3.270828842  13.463031358
 1   1.312101341  -3.980313574  12.539618475
 1   0.622109270  -4.174649535  14.146334291
 1   2.080325556  -2.163480848  14.131809816
 1   0.396319077  -1.690489295  14.349208175
 1  -0.092376988   0.716826509  10.738668501
 1  -0.228081760  -1.662552592   8.826278564
 1  -0.356269646  -1.199033515   6.632414969
 1  -0.455972528   1.729007715   5.598876879
 1  -0.443825057  -1.030531327   4.271802731
 1  -0.484462224  -1.094018049   2.029822691
 1   0.599342968   2.080319606   8.935801263
 1  -0.374071862   2.467562336   7.513011332
 1  -1.160948038   2.051716641   9.040241700
 1   0.334217166   2.658260733   3.516089041
 1  -0.626445561   2.671719512   2.032747189
 1  -1.427758921   2.604717836   3.604938943
 1  -0.556144553   1.512506238   0.336631329
 1  -0.492550514  -1.470326106  -0.326020993
 1  -2.103002027  -3.280078792  10.091545677
 1  -3.024757774  -2.717676065  11.480181931
 1  -2.432026619  -1.551029811  10.277105013
 1   2.125792442   0.295852634  13.686646729
 1   0.400710269   0.582540424  13.393122010
 1   1.600744731   0.952253365  12.136037406
 1   2.466516670  -2.570674896  11.248499559
 1   3.373581774  -1.372178925  12.195145346
 1   2.539777887  -0.893326272  10.702606919
ENDCART
ATOMLABELS
"C23"
"C15"
"C29"
"C39"
"C37"
"C35"
"C27"
"C25"
"C33"
"C21"
"C13"
"C19"
"C31"
"C17"
"C3"
"C1"
"C5"
"C7"
"C8"
"C24"
"C16"
"C30"
"C40"
"C38"
"C36"
"C28"
"C26"
"C34"
"C22"
"C14"
"C20"
"C32"
"C18"
"C4"
"C2"
"C12"
"C11"
"C6"
"C9"
"C10"
"H23b"
"H23a"
"H15b"
"H15a"
"H29b"
"H29a"
"H27"
"H25"
"H21"
"H13"
"H19"
"H17"
"H3c"
"H3b"
"H3a"
"H1c"
"H1b"
"H1a"
"H5c"
"H5b"
"H5a"
"H7c"
"H7b"
"H7a"
"H8c"
"H8b"
"H8a"
"H24b"
"H24a"
"H16b"
"H16a"
"H30b"
"H30a"
"H28"
"H26"
"H22"
"H14"
"H20"
"H18"
"H4c"
"H4b"
"H4a"
"H2c"
"H2b"
"H2a"
"H12"
"H11"
"H6c"
"H6b"
"H6a"
"H9c"
"H9b"
"H9a"
"H10c"
"H10b"
"H10a"
ENDATOMLABELS
HESSIAN
    1    1    1    1    2    2    2    2    2    2    2    2
    2    2    1    1    1    1    1    1    1    1    1    2
    2    2    2    2    2    2    2    2    2    1    1    2
    2    1    1    1   13   13   13   13   13   13   13   13
   13   13   13   13   13   13   13   13   13   13   13   13
   13   13   13   13   13   13   13   13   13   13   13   13
   13   13   13   13   13   13   13   13   13   13   13   13
   13   13   13   13   13   13   13   13   13   13   13   13
    1    2    1
    2    3    1
    3    4    1
    4    5    1
    5    6    2
    6    1    1
    5    7    1
    7    8    2
    8    9    1
    9   10    2
   10   11    1
   11   12    2
   12   13    1
   13   14    2
    9   15    1
   13   16    1
   14   37    1
    6   17    1
    4   18    1
   19    4    1
   20   21    1
   21   22    1
   22   23    1
   23   24    1
   24   25    2
   25   20    1
   24   26    1
   26   27    2
   27   28    1
   28   29    2
   29   30    1
   30   31    2
   31   32    1
   32   33    2
   28   34    1
   32   35    1
   33   36    1
   36   37    2
   25   38    1
   23   39    1
   40   23    1
    1   41    1
    1   42    1
    2   43    1
    2   44    1
    3   45    1
    3   46    1
    7   47    1
    8   48    1
   10   49    1
   11   50    1
   12   51    1
   14   52    1
   15   53    1
   15   54    1
   15   55    1
   16   56    1
   16   57    1
   16   58    1
   17   59    1
   17   60    1
   17   61    1
   18   62    1
   18   63    1
   18   64    1
   19   65    1
   19   66    1
   19   67    1
   20   68    1
   20   69    1
   21   70    1
   21   71    1
   22   72    1
   22   73    1
   26   74    1
   27   75    1
   29   76    1
   30   77    1
   31   78    1
   33   79    1
   34   80    1
   34   81    1
   34   82    1
   35   83    1
   35   84    1
   35   85    1
   36   86    1
   37   87    1
   38   88    1
   38   89    1
   38   90    1
   39   91    1
   39   92    1
   39   93    1
   40   94    1
   40   95    1
   40   96    1
ENDHESS
BEGINPROPIN
ENDPROPIN
BEGINPREFERENCES
 MM:CONF_SELECTION_RULE=12
ENDPREFERENCES
