130 scf done: -2250.785894 Pd 3.782800 -0.200187 -0.256172 P 4.026958 1.407714 -2.076560 P 4.090199 -1.009851 1.941575 C 2.559016 1.337554 0.638793 I 4.962089 -2.438263 -1.442177 C 5.811178 -0.681159 2.733384 H 5.671573 -0.873930 3.807701 C 6.216618 0.796881 2.550489 H 5.461461 1.484439 2.948748 H 6.369166 1.033918 1.491427 H 7.160582 0.984778 3.080369 C 6.888091 -1.637611 2.176198 H 7.856604 -1.404763 2.639792 H 6.990430 -1.528434 1.090616 H 6.663411 -2.691010 2.381565 C 3.702958 -2.852073 2.328847 H 4.382629 -3.372420 1.641145 C 2.257122 -3.178261 1.908239 H 2.094186 -2.943585 0.850759 C 2.684636 -0.051193 4.277140 H 1.534846 -2.618426 2.515763 H 2.063453 -4.250070 2.050888 C 3.988351 -3.323268 3.772677 H 3.250192 -2.929142 4.481093 H 3.917277 -4.419259 3.807117 H 4.990639 -3.051618 4.124174 C 5.820961 1.635020 -2.752956 H 5.825726 2.634763 -3.214598 C 6.165718 0.584616 -3.832362 H 5.478167 0.609397 -4.687074 H 6.153587 -0.426403 -3.412092 H 7.175641 0.783969 -4.216965 C 6.848500 1.603411 -1.602743 H 6.640815 2.365765 -0.842958 H 6.851737 0.618288 -1.121712 H 7.854379 1.787914 -2.004608 C 2.968265 1.641183 -3.694576 H 3.718309 1.832994 -4.473787 C 1.994385 2.838490 -3.663845 H 1.489276 2.912572 -4.637253 H 2.506288 3.788955 -3.477264 H 1.218168 2.720511 -2.899452 C 2.241830 0.318001 -4.032969 H 1.772090 0.394241 -5.023461 H 1.451405 0.102463 -3.302746 H 2.926101 -0.538195 -4.038317 C 2.922099 0.096344 2.893011 C 2.267483 1.102617 2.137631 C 1.318196 1.904805 2.825823 H 0.772387 2.665260 2.279954 C 1.055275 1.736495 4.194531 H 0.315403 2.368367 4.680838 C 1.751985 0.764700 4.936347 H 1.567070 0.640004 6.000370 H 3.224181 -0.803798 4.844258 C 1.192833 1.310565 -0.219442 H 1.552957 1.294799 -1.259680 C 3.280604 2.667711 0.341065 C 3.816368 2.914223 -0.961055 C 4.317411 4.182960 -1.305095 C 4.369929 5.223691 -0.358986 C 3.925531 4.970665 0.949544 C 3.382765 3.717011 1.286766 H 3.033830 3.560874 2.300772 H 3.990730 5.747310 1.708478 H 4.775733 6.194484 -0.631772 H 4.710759 4.359579 -2.303869 C 0.365078 0.049880 -0.053054 C 0.322633 2.551157 -0.115809 H 0.817456 3.507358 -0.276287 H 0.922813 -0.883171 -0.094499 C -0.989985 0.042507 0.062781 C -1.793245 1.275150 0.214399 C -1.020529 2.523346 0.079688 H -1.569534 3.460306 0.062453 C -3.167787 1.213781 0.427758 C -3.967079 2.375233 0.905183 C -5.355020 2.474820 0.589982 C -6.118173 3.576390 1.016269 C -5.543881 4.583395 1.814591 C -4.197086 4.460157 2.206975 C -3.425342 3.374111 1.765108 H -2.404086 3.273174 2.116522 H -3.753031 5.201199 2.868184 H -6.144124 5.424390 2.152375 H -7.172435 3.643612 0.759785 P -2.055023 -1.509555 0.074036 Pd -4.201216 -0.504744 -0.046412 P -6.073383 0.973072 -0.273740 I -5.525091 -2.819056 -0.847462 C -7.735101 0.663962 0.638474 H -8.223248 1.646341 0.717173 C -8.656712 -0.297359 -0.143684 H -8.178547 -1.272870 -0.283962 H -9.584581 -0.449029 0.425161 H -8.933056 0.094666 -1.130324 C -6.528418 1.493449 -2.065205 C -5.237817 1.808139 -2.853079 H -4.537596 0.965593 -2.824630 H -4.727924 2.689390 -2.442164 H -5.485768 2.017655 -3.902552 C -7.535707 2.661255 -2.142258 H -7.102619 3.583210 -1.735103 H -7.792212 2.853105 -3.193310 H -8.469942 2.449108 -1.608058 C -7.444349 0.134102 2.060570 H -6.954757 -0.845939 2.012320 H -6.800744 0.815825 2.630236 H -8.388002 0.018260 2.611160 C -1.568723 -2.503766 1.635648 H -0.484225 -2.655614 1.565908 C -1.875780 -1.675464 2.901722 H -1.561270 -2.235847 3.793139 H -1.347897 -0.714317 2.900402 H -2.951494 -1.477097 2.985307 C -2.280018 -3.875091 1.664057 H -1.996690 -4.413259 2.579338 H -3.369600 -3.756817 1.658384 H -6.983426 0.587560 -2.488316 C -1.591557 -2.590987 -1.444179 H -2.359693 -3.375438 -1.409016 C -1.801231 -1.780503 -2.741701 H -1.107568 -0.931323 -2.799930 H -2.827502 -1.402773 -2.808948 H -1.619524 -2.427639 -3.610286 C -0.193075 -3.244942 -1.400166 H -0.009104 -3.793526 -0.468856 H 0.610359 -2.511732 -1.535929 H -0.111758 -3.966356 -2.224917 H -2.010096 -4.505164 0.807950 130 scf done: -2250.769123 C -6.504565 2.938936 -0.215188 C -5.144848 2.543000 -0.373098 C -4.243832 3.516065 -0.896617 C -4.653831 4.834257 -1.148796 C -5.982300 5.228211 -0.894610 C -6.905054 4.267314 -0.440585 C -4.731525 1.143955 -0.080733 C -3.426699 0.800089 0.264217 C -2.979018 -0.606621 0.223070 C -1.680873 -0.970150 0.397014 C -0.561663 0.010605 0.682607 C -1.113675 1.383522 0.989959 C -2.401866 1.744303 0.750285 P -4.369513 -1.805310 -0.174151 C -3.861938 -2.642745 -1.820844 C -4.797039 -3.822047 -2.168257 P -7.699124 1.550877 0.189606 C -9.118164 1.851080 -1.077246 C -8.613055 1.487867 -2.491746 Pd -6.204573 -0.302361 -0.104061 I -8.130067 -2.314697 -0.082570 C -4.402762 -3.173161 1.171112 C -3.178795 -4.116471 1.190870 C -8.418772 1.966759 1.929043 C -7.308772 2.497050 2.863948 C -9.115908 0.737554 2.557261 C -10.416447 1.091825 -0.731032 C -4.643035 -2.528586 2.554218 C -3.839052 -1.587961 -2.949091 H -7.941708 4.560661 -0.287722 H -6.300935 6.250967 -1.079404 H -3.941748 5.550424 -1.552796 H -3.227043 3.224205 -1.135805 H -6.516930 1.748304 2.996641 H -6.848980 3.416152 2.485123 H -7.738144 2.710450 3.852294 H -9.159438 2.764130 1.761300 H -9.544596 1.021441 3.528573 H -9.918766 0.334345 1.933802 H -8.398164 -0.074133 2.721317 H -9.316613 2.932491 -1.035073 H -10.857376 1.431417 0.213721 H -11.155874 1.270165 -1.524026 H -10.239085 0.012437 -0.669043 H -9.388337 1.728166 -3.232030 H -8.397605 0.414826 -2.558269 H -7.704982 2.041784 -2.759201 H -5.298090 -3.749394 0.900940 H -3.801895 -1.886811 2.847269 H -4.751487 -3.315628 3.312656 H -5.558438 -1.926639 2.556236 H -2.280387 -3.602715 1.552884 H -3.380328 -4.946659 1.882053 H -2.960530 -4.554015 0.208949 H -2.839028 -3.016306 -1.663326 H -3.164644 -0.754375 -2.718861 H -4.842520 -1.177521 -3.116195 H -3.499527 -2.054789 -3.883707 H -4.758793 -4.621506 -1.418635 H -4.497119 -4.252154 -3.133643 H -5.838463 -3.489995 -2.248086 H -2.723795 2.748702 1.010580 H -0.435569 2.104909 1.442607 H -1.389849 -2.013791 0.312909 H 0.024864 -0.352333 1.542992 C 0.498783 0.042453 -0.537846 C 1.045446 -1.333837 -0.840886 H -0.086691 0.404751 -1.398958 C 1.622769 1.017853 -0.252320 C 2.333173 -1.699775 -0.607015 C 2.918068 0.647882 -0.077124 C 3.366483 -0.756454 -0.138484 H 0.362800 -2.054275 -1.287995 H 1.337813 2.065861 -0.173869 H 2.647985 -2.706245 -0.867338 C 4.688925 -1.093682 0.140287 P 4.307167 1.858541 0.307908 C 5.127236 -2.494173 0.381314 C 6.472927 -2.886365 0.114307 C 6.873646 -4.229079 0.238917 C 5.978358 -5.202797 0.720305 C 4.679217 -4.811748 1.099891 C 4.261127 -3.482592 0.933436 P 7.624913 -1.474522 -0.312923 H 7.886441 -4.523980 -0.021342 H 6.298481 -6.235979 0.828475 H 3.994355 -5.541009 1.526905 H 3.265465 -3.195884 1.254483 Pd 6.147696 0.363220 0.053007 C 3.902076 2.591340 2.043004 C 4.010631 3.264258 -0.973613 C 4.761446 4.571443 -0.644126 C 4.374567 2.744062 -2.382582 H 2.927894 3.455813 -0.933702 C 5.134057 3.309728 2.642530 H 3.092002 3.319032 1.878663 C 3.405602 1.488152 3.003621 C 8.296092 -1.874314 -2.064593 C 9.123641 -1.538804 0.885706 H 9.663279 -0.618204 0.625010 C 8.629410 -1.406133 2.342846 C 10.067406 -2.749286 0.713153 C 9.421307 -0.901448 -2.480349 H 8.698771 -2.896723 -2.001595 C 7.132522 -1.860895 -3.080021 I 8.169295 2.271460 -0.100392 H 7.503824 -2.160269 -4.069471 H 6.330155 -2.551572 -2.794021 H 6.704242 -0.854837 -3.167032 H 9.759565 -1.148891 -3.495978 H 9.066278 0.135370 -2.477581 H 10.291591 -0.956232 -1.815323 H 4.124394 3.507676 -3.131808 H 5.449130 2.537953 -2.450051 H 3.827173 1.827862 -2.635239 H 4.580303 5.298570 -1.447870 H 4.417072 5.023540 0.293586 H 5.841758 4.401348 -0.578544 H 10.977502 -2.579772 1.304899 H 9.607745 -3.673604 1.082440 H 10.377039 -2.903303 -0.327452 H 9.492763 -1.344437 3.019076 H 8.030145 -0.498515 2.475127 H 8.024548 -2.271936 2.642270 H 4.863106 3.743123 3.615441 H 5.956213 2.601743 2.798220 H 5.516720 4.112263 2.005959 H 3.193470 1.930916 3.986321 H 2.492770 1.002741 2.642297 H 4.172837 0.715470 3.141101 65 scf done: -1125.396903 Pd -0.047428 -0.336933 -0.021538 P 2.314178 -0.111216 -0.242191 P -2.408665 -0.031872 0.252013 C -0.015497 1.711373 -0.025248 I -0.012672 -3.123864 -0.015889 C 1.234436 2.397589 0.305717 C 2.485282 1.702763 0.183669 C 3.706161 2.359810 0.402858 C 3.735091 3.703391 0.828783 C 2.515566 4.377781 1.050342 C 1.293030 3.745105 0.790881 H 0.369476 4.277140 0.993148 H 2.521079 5.398067 1.427987 H 4.684022 4.202265 1.007824 H 4.644528 1.833033 0.253272 C -1.240699 2.425462 -0.389895 C -1.255048 3.752748 -0.930795 C -2.454871 4.395813 -1.261877 C -3.694353 3.750346 -1.067033 C -3.706489 2.427687 -0.579017 C -2.508874 1.765863 -0.271768 H -4.660794 1.919098 -0.457630 H -4.625503 4.254142 -1.313199 H -2.426501 5.398750 -1.682504 H -0.314929 4.257147 -1.126741 C -3.181593 -0.127689 2.015115 C -2.764100 -1.436203 2.726011 C -2.774311 1.101886 2.856756 H -1.683070 1.157021 2.963408 H -3.121474 2.041954 2.414576 H -3.207327 1.014285 3.862547 H -4.272451 -0.119097 1.866410 H -3.252454 -1.488497 3.709008 H -3.030742 -2.334556 2.161946 H -1.678893 -1.462049 2.878093 C -3.652360 -0.892521 -0.937133 C -4.042252 -2.316526 -0.486624 C -3.067761 -0.893992 -2.367384 H -4.551028 -0.257457 -0.917949 H -4.562875 -2.319806 0.478529 H -4.723385 -2.751704 -1.231064 H -3.161141 -2.963906 -0.413881 H -3.809627 -1.301689 -3.067644 H -2.171573 -1.523839 -2.414154 H -2.801718 0.115486 -2.703764 C 3.326479 -1.135174 1.027466 C 3.168314 -0.337316 -1.944102 H 3.069481 -2.166093 0.749269 C 2.785358 -0.874738 2.450487 H 2.948157 0.166805 2.757184 H 3.305694 -1.525528 3.166217 H 1.713506 -1.094085 2.510691 C 4.860185 -0.958781 0.960112 H 5.170772 0.013813 1.359208 H 5.335054 -1.731222 1.580692 H 5.258220 -1.064300 -0.056503 C 2.415096 0.480102 -3.016215 H 4.180786 0.078520 -1.829423 C 3.262448 -1.830179 -2.329213 H 2.356231 1.543471 -2.754478 H 1.393504 0.102557 -3.147309 H 2.937381 0.394056 -3.978750 H 3.871136 -2.407599 -1.622967 H 3.722952 -1.922379 -3.322394 H 2.268731 -2.291364 -2.365452 41 scf done: -810.954982 C -0.031108 -0.016835 0.015152 C -0.027816 0.001792 1.416416 C 1.193959 0.065679 2.163228 C 2.408273 0.042061 1.396324 C 2.397381 0.044988 -0.005134 C 1.177432 0.027524 -0.711706 P 3.964051 -0.079648 2.424639 C 4.930817 1.514206 2.167430 C 1.259091 0.084204 3.627302 C 0.148662 0.520412 4.478642 C 0.111832 0.125723 5.859262 C -0.939406 0.500212 6.707124 C -1.982886 1.321845 6.233961 C -1.938880 1.779904 4.900127 C -0.901979 1.391728 4.041030 P 1.610572 -0.837920 6.423076 C 2.133249 -0.090356 8.065134 Pd 2.997657 -0.533349 4.533483 I 5.335609 -1.363243 5.751769 C 1.024366 -2.566868 6.879448 C 5.033808 -1.392731 1.612419 H -0.971207 -0.080655 1.945104 H -0.978725 -0.079179 -0.515589 H 1.170507 0.019796 -1.798454 H 3.334278 0.038643 -0.559384 H -0.872176 1.798719 3.036159 H -2.711155 2.453270 4.534449 H -2.792334 1.619656 6.895195 H -0.945927 0.176032 7.746295 H 5.907428 -1.564354 2.248248 H 4.463046 -2.323047 1.544357 H 5.353530 -1.082419 0.611087 H 3.071358 -0.561668 8.372965 H 2.308773 0.980234 7.927581 H 1.366927 -0.242412 8.833785 H 5.844394 1.471503 2.768654 H 5.187903 1.646393 1.110276 H 4.322718 2.358235 2.504424 H 1.887394 -3.155526 7.205925 H 0.278664 -2.524993 7.681516 H 0.585607 -3.039203 5.996204 130 scf done: -2254.345893 C -3.431432 2.782678 2.270227 C -3.989782 1.971788 1.239762 C -5.386126 2.123303 0.984168 C -6.142484 3.108925 1.643392 C -5.551616 3.941078 2.612366 C -4.194673 3.752875 2.938406 C -3.199677 0.931763 0.522721 Pd -4.241630 -0.646222 -0.278539 Br -5.509009 -2.627472 -1.437927 P -6.123117 0.818805 -0.139754 C -6.682432 1.675145 -1.763587 C -7.727230 2.793458 -1.558236 C -1.825991 1.030398 0.312579 C -1.029957 -0.147084 -0.100506 C 0.325810 -0.124565 -0.210948 C 1.162947 1.135268 -0.093767 C 0.296949 2.334375 0.247984 C -1.046725 2.275750 0.431637 C 2.504065 0.967159 0.793735 C 3.190639 2.347233 0.892750 C 3.764978 2.946103 -0.271916 C 4.234630 4.271901 -0.244143 C 4.216617 5.023020 0.946109 C 3.733211 4.418927 2.118968 C 3.222082 3.108209 2.086453 P 4.066886 1.798440 -1.735643 C 3.086635 2.438888 -3.290261 C 2.560581 1.225323 -4.092354 P -2.106266 -1.655671 -0.420447 C -1.701657 -2.357531 -2.158858 C -0.311028 -3.012815 -2.302456 Pd 3.824367 -0.230337 -0.405522 Br 5.216833 -1.882483 -1.913905 P 4.057044 -1.607859 1.490614 C 2.808426 -0.835159 2.645689 C 2.512176 -1.358081 3.923632 C 1.532266 -0.762064 4.733001 C 0.846814 0.368614 4.251055 C 1.164935 0.905947 2.993825 C 2.163312 0.332287 2.161914 C 5.882143 2.209222 -2.244929 C 6.863183 1.883748 -1.099904 C 5.727474 -1.476251 2.430409 C 6.858217 -2.220484 1.686543 C 3.732561 -3.489931 1.298626 C 3.920548 -4.339947 2.575175 C 6.080338 0.007490 2.670706 C 2.348009 -3.723923 0.663902 C 6.281736 1.470593 -3.542596 C 1.963812 3.452245 -2.983314 C -1.614369 -2.991035 0.856627 C -2.357814 -4.315992 0.573143 C -7.724386 0.263767 0.757648 C -7.347854 -0.509266 2.041498 C -8.624359 -0.585772 -0.167744 C -5.443327 2.190055 -2.528225 C -1.892523 -2.473589 2.284678 C -1.931153 -1.264211 -3.225244 H 5.551648 -1.957334 3.404502 H 5.299346 0.528835 3.236470 H 6.221073 0.535701 1.720475 H 7.016177 0.074118 3.242118 H 7.805280 -2.071936 2.223232 H 6.975343 -1.844862 0.663946 H 6.676787 -3.300128 1.622454 H 4.495381 -3.771065 0.560240 H 2.262135 -3.199916 -0.294130 H 1.545586 -3.385580 1.331890 H 2.203948 -4.796737 0.477008 H 3.111572 -4.170391 3.295796 H 3.894654 -5.403894 2.301806 H 4.878582 -4.154980 3.075392 H 5.889717 3.294636 -2.432297 H 5.643286 1.734749 -4.394758 H 6.240285 0.385333 -3.399446 H 7.312930 1.742776 -3.807405 H 6.601706 2.404671 -0.171295 H 6.877746 0.804599 -0.908802 H 7.877845 2.191559 -1.388561 H 3.850469 2.951678 -3.891642 H 1.538997 3.811257 -3.931393 H 2.329211 4.322227 -2.426534 H 1.146442 3.003589 -2.408399 H 2.117287 1.566388 -5.038179 H 1.785787 0.688172 -3.530146 H 3.354847 0.506108 -4.322571 H 0.625101 1.778729 2.645535 H 0.071237 0.835371 4.854201 H 1.303050 -1.174179 5.712568 H 3.044162 -2.230718 4.290999 H 1.555916 1.328607 -1.103740 H 2.841653 2.678897 3.005830 H 3.743532 4.965971 3.059206 H 4.597684 6.040953 0.959916 H 4.656645 4.717119 -1.142792 H 0.795337 3.300919 0.280517 H 0.877617 -1.032051 -0.447840 H -1.590110 3.200862 0.599579 H -2.402448 2.621584 2.572657 H -3.735702 4.349992 3.723430 H -6.145846 4.692039 3.126750 H -7.204164 3.213589 1.433879 H -8.257036 1.184350 1.038674 H -8.090925 -1.474825 -0.522932 H -9.510133 -0.915453 0.392658 H -8.975462 -0.023037 -1.042013 H -4.721227 1.385110 -2.705890 H -4.935043 2.987381 -1.969836 H -5.750551 2.599463 -3.500277 H -7.300574 3.636384 -1.000643 H -8.050835 3.174990 -2.536456 H -8.621471 2.441828 -1.028826 H -6.824575 -1.439142 1.788988 H -6.703874 0.081640 2.704409 H -8.260073 -0.769570 2.595629 H -0.533276 -3.142567 0.738256 H -1.568785 -3.225347 3.017800 H -1.355370 -1.540991 2.494222 H -2.964846 -2.293344 2.431145 H -2.103409 -5.050283 1.349875 H -3.444166 -4.169029 0.578479 H -7.133531 0.856267 -2.340713 H -2.481365 -3.120613 -2.285912 H -1.224855 -0.432234 -3.105089 H -2.951811 -0.870216 -3.169278 H -1.785432 -1.692672 -4.225989 H -0.115227 -3.767619 -1.531441 H 0.493658 -2.268686 -2.272971 H -0.251025 -3.516548 -3.277135 H -2.085458 -4.747039 -0.397843 130 scf done: -2254.328477 C 4.425733 -3.350583 0.929137 C 5.237183 -2.318765 0.373617 C 6.597136 -2.646500 0.088081 C 7.062208 -3.969405 0.199609 C 6.219128 -4.987464 0.683536 C 4.907769 -4.659882 1.080595 C 4.730695 -0.937510 0.148535 Pd 6.117148 0.577009 0.044784 Br 7.940470 2.453070 -0.159100 P 7.676352 -1.178357 -0.335792 C 9.172361 -1.154068 0.864840 C 10.176051 -2.317302 0.705189 C 3.390177 -0.656824 -0.109501 C 2.391062 -1.641561 -0.566267 C 1.087391 -1.328006 -0.788411 C 0.487926 0.026057 -0.485373 C 1.573424 1.045915 -0.206589 C 2.883840 0.728317 -0.041791 C -0.567863 -0.045596 0.737476 C -1.655681 -1.059923 0.445908 C -2.961425 -0.733073 0.255992 C -3.449664 0.661437 0.294283 C -2.458787 1.632586 0.796616 C -1.163423 1.307975 1.049225 C -4.760356 0.969470 -0.064135 Pd -6.182342 -0.514077 -0.118789 Br -7.934872 -2.467739 -0.142885 P -4.314171 -1.966422 -0.161915 C -4.360977 -3.330771 1.183977 C -4.644842 -2.688859 2.559907 P 4.226745 1.993521 0.324179 C 3.892003 3.381223 -0.963728 C 4.243755 2.850468 -2.371980 C -5.213805 2.357319 -0.356475 C -6.588913 2.708440 -0.219725 C -7.031084 4.021480 -0.455877 C -6.133683 5.012617 -0.895884 C -4.788000 4.664069 -1.124338 C -4.337519 3.360641 -0.863783 P -7.737730 1.279571 0.167574 C -8.489608 1.639476 1.904400 C -9.101160 0.358241 2.518860 C -3.776406 -2.804835 -1.796481 C -3.732150 -1.752710 -2.926501 C -4.716790 -3.978328 -2.152355 C -9.158878 1.509396 -1.106327 C -10.393142 0.639309 -0.782952 C -8.617670 1.211586 -2.522814 C -3.123656 -4.254896 1.231571 C -7.420900 2.237125 2.846766 C 3.828665 2.729037 2.058271 C 3.356501 1.625813 3.030845 C 8.376566 -1.514262 -2.086804 C 7.218588 -1.559705 -3.107625 C 5.063548 3.461533 2.635751 C 4.647174 4.691521 -0.654443 C 9.434481 -0.456983 -2.475096 C 8.669137 -1.030552 2.319791 H -8.080364 4.277813 -0.323712 H -6.483626 6.023465 -1.089405 H -4.093588 5.403944 -1.516227 H -3.307467 3.103790 -1.085677 H -6.577271 1.545350 2.970118 H -7.028079 3.191358 2.479271 H -7.864044 2.406827 3.837506 H -9.283520 2.384438 1.740393 H -9.566489 0.605284 3.483335 H -9.858986 -0.103148 1.879744 H -8.325676 -0.396394 2.693052 H -9.442225 2.571159 -1.045160 H -10.871169 0.932353 0.159466 H -11.136181 0.761068 -1.583125 H -10.123305 -0.421494 -0.725974 H -9.402536 1.409472 -3.265552 H -8.325342 0.158144 -2.606660 H -7.749487 1.833719 -2.771778 H -5.243049 -3.916917 0.892242 H -3.823696 -2.030290 2.871904 H -4.756286 -3.476777 3.317047 H -5.571764 -2.105508 2.537611 H -2.238253 -3.722512 1.599360 H -3.320820 -5.081140 1.928717 H -2.885559 -4.698729 0.257024 H -2.758200 -3.184667 -1.624196 H -3.060872 -0.919372 -2.686210 H -4.732018 -1.341636 -3.112692 H -3.376556 -2.222163 -3.853786 H -4.678779 -4.783935 -1.409214 H -4.420742 -4.401612 -3.121860 H -5.757383 -3.641386 -2.225219 H -2.812943 2.625588 1.058875 H -0.511408 2.045854 1.513498 H -1.334475 -2.095343 0.366332 H 0.030990 -0.393006 1.595454 H -0.114596 0.363408 -1.344986 H 0.430238 -2.076748 -1.227189 H 1.248299 2.082241 -0.126782 H 2.742808 -2.635187 -0.828399 H 8.085512 -4.212921 -0.072681 H 6.588286 -6.005257 0.780807 H 4.262787 -5.423216 1.510182 H 3.421973 -3.113524 1.265103 H 2.808768 3.568143 -0.910841 H 3.010048 3.448672 1.901641 H 9.664091 -0.209827 0.594574 H 8.847150 -2.507975 -2.040355 H 7.613099 -1.813460 -4.100835 H 6.463854 -2.308869 -2.839270 H 6.723279 -0.583466 -3.176776 H 9.773722 -0.641483 -3.503584 H 9.016179 0.554799 -2.423262 H 10.315371 -0.486127 -1.822189 H 3.978135 3.604222 -3.125855 H 5.319766 2.654585 -2.447539 H 3.703000 1.926340 -2.609590 H 4.460998 5.410622 -1.464191 H 4.311074 5.154042 0.281262 H 5.727523 4.517363 -0.595684 H 11.070714 -2.103546 1.306078 H 9.757116 -3.262409 1.070668 H 10.503169 -2.457212 -0.332294 H 9.526915 -0.917211 2.996497 H 8.023767 -0.153280 2.439655 H 8.108467 -1.922540 2.628555 H 4.804383 3.895935 3.611364 H 5.894767 2.761587 2.779647 H 5.428035 4.264662 1.989493 H 3.153047 2.071041 4.014271 H 2.444086 1.128914 2.684210 H 4.133670 0.861774 3.161654 65 scf done: -1127.178084 C -2.523749 1.541582 -0.271242 C -1.261254 2.213428 -0.391645 C -1.289297 3.538012 -0.938071 C -2.495517 4.166221 -1.275021 C -3.728523 3.508164 -1.081302 C -3.727625 2.188064 -0.586119 C -0.028459 1.510623 -0.027427 C 1.219502 2.204678 0.297147 C 2.474169 1.513746 0.180991 C 3.692135 2.175566 0.401519 C 3.715486 3.521930 0.819041 C 2.492984 4.193933 1.031315 C 1.273045 3.555579 0.773115 P 2.308982 -0.301219 -0.239085 C 3.166509 -0.550215 -1.934379 C 3.227713 -2.049391 -2.303265 P -2.403755 -0.251356 0.260331 C -3.619073 -1.152046 -0.924006 C -3.034300 -1.136957 -2.354268 Pd -0.046341 -0.529920 -0.023534 Br 0.008132 -3.153402 -0.044946 C 3.296727 -1.332721 1.041652 C 4.832011 -1.167396 0.989924 C -3.166599 -0.362507 2.026094 C -2.801067 0.885640 2.859436 C -2.692951 -1.651406 2.738379 C -3.943000 -2.590503 -0.465363 C 2.741511 -1.067812 2.458457 C 2.430745 0.272359 -3.014701 H 0.347493 4.085940 0.970445 H 2.494078 5.216912 1.401677 H 4.662124 4.025003 0.998493 H 4.632366 1.649724 0.259227 H -4.676136 1.668348 -0.465633 H -4.664233 4.000378 -1.333551 H -2.476941 5.167419 -1.700342 H -0.354569 4.051791 -1.135462 H -1.712031 0.981955 2.960103 H -3.184929 1.810010 2.414391 H -3.225274 0.787271 3.868010 H -4.257911 -0.396647 1.884825 H -3.171338 -1.719665 3.725267 H -2.928271 -2.560786 2.178205 H -1.606297 -1.633423 2.881758 H -4.543252 -0.554541 -0.906133 H -4.472649 -2.611582 0.494774 H -4.593519 -3.066087 -1.212320 H -3.029757 -3.189828 -0.378127 H -3.760286 -1.574672 -3.053077 H -2.115610 -1.733829 -2.396726 H -2.805274 -0.119699 -2.694494 H 3.032055 -2.361022 0.760585 H 2.908479 -0.027596 2.767559 H 3.248453 -1.722809 3.179994 H 1.667473 -1.279133 2.505219 H 5.144275 -0.190756 1.378311 H 5.295756 -1.933752 1.626299 H 5.240204 -1.289560 -0.020852 H 4.187249 -0.154289 -1.822663 H 2.393732 1.339245 -2.763272 H 1.401592 -0.085201 -3.142793 H 2.951517 0.166368 -3.976060 H 3.837270 -2.628528 -1.599084 H 3.671009 -2.162137 -3.302062 H 2.225065 -2.492266 -2.317080 41 scf done: -812.734144 C 0.001362 0.001603 -0.006068 C 0.000391 0.002264 1.427140 C 1.289194 0.001383 2.062617 C 2.477383 0.081278 1.323694 C 2.443074 0.123262 -0.085181 C 1.194343 0.060512 -0.739119 C -1.214015 -0.064724 2.245777 Pd -1.052732 -0.760324 4.164700 Br -0.847494 -1.645464 6.605170 P 1.227598 -0.198378 3.919299 C 1.890658 1.391457 4.676455 C -2.537804 0.340116 1.762952 C -2.750335 1.253315 0.678985 C -4.039896 1.611019 0.262912 C -5.179939 1.079482 0.902188 C -5.003560 0.212707 2.000122 C -3.716739 -0.132846 2.434713 P -3.371079 -1.158327 3.957828 C -4.507945 -0.522265 5.310329 C -3.999245 -2.898788 3.616191 C 2.516010 -1.488072 4.369837 H -1.895723 1.716005 0.197422 H -4.159793 2.317846 -0.555374 H -6.178305 1.354497 0.572368 H -5.878205 -0.170325 2.522988 H -0.938508 -0.093345 -0.538960 H 1.154104 0.044411 -1.826177 H 3.365633 0.175246 -0.657310 H 3.438874 0.089738 1.834154 H -4.238382 -1.024743 6.244133 H -4.346209 0.552303 5.433201 H -5.560578 -0.711864 5.071137 H 2.414546 -1.710734 5.436263 H 2.316924 -2.401454 3.802342 H 3.530413 -1.133562 4.154183 H -3.792799 -3.524399 4.490248 H -5.075916 -2.891020 3.411535 H -3.465821 -3.306945 2.753251 H 1.849303 1.304926 5.766771 H 2.923334 1.573472 4.357684 H 1.258275 2.226385 4.362150 130 scf done: -2257.904652 C 3.526384 -2.022297 2.738419 C 4.048486 -1.467370 1.534512 C 5.440754 -1.663742 1.282779 C 6.228282 -2.459321 2.133642 C 5.673382 -3.045702 3.286724 C 4.321119 -2.801223 3.594380 C 3.230291 -0.622338 0.618639 Pd 4.237998 0.752416 -0.512651 Cl 5.388394 2.411704 -1.957049 P 6.125119 -0.661553 -0.142840 C 6.607234 -1.880863 -1.544084 C 7.679294 -2.914385 -1.135847 C 1.854280 -0.773441 0.460540 C 1.042092 0.274098 -0.200373 C -0.310985 0.201241 -0.319007 C -1.129534 -1.015821 0.068358 C -0.253746 -2.080791 0.704555 C 1.088066 -1.962217 0.874243 C -2.498545 -0.669427 0.852853 C -3.174567 -1.999505 1.253282 C -3.709082 -2.862566 0.245482 C -4.179428 -4.147628 0.571670 C -4.196995 -4.596800 1.905497 C -3.749580 -3.729627 2.916421 C -3.240244 -2.458763 2.591016 P -3.966925 -2.095991 -1.455342 C -2.919354 -3.065416 -2.778788 C -2.333555 -2.061025 -3.799419 P 2.099583 1.701476 -0.818418 C 1.709868 2.054235 -2.660854 C 0.316013 2.654446 -2.943108 Pd -3.803432 0.182788 -0.612205 Cl -5.203693 1.318773 -2.337194 P -4.112151 1.959200 0.893008 C -2.880106 1.511530 2.222896 C -2.624690 2.327152 3.347488 C -1.660261 1.956440 4.297855 C -0.949298 0.755824 4.113584 C -1.225569 -0.068249 3.011289 C -2.206796 0.274788 2.043315 C -5.761667 -2.617317 -1.923291 C -6.779441 -2.053202 -0.910180 C -5.808005 2.038827 1.792515 C -6.916651 2.583001 0.863607 C -3.810095 3.732596 0.228969 C -3.954264 4.871417 1.262510 C -6.173886 0.649542 2.357415 C -2.455782 3.797627 -0.503258 C -6.105815 -2.164213 -3.361486 C -1.826506 -3.985666 -2.194161 C 1.624294 3.263899 0.176797 C 2.398878 4.491414 -0.356022 C 7.760638 0.096037 0.503131 C 7.439633 1.142687 1.593851 C 8.565889 0.724279 -0.657925 C 5.336122 -2.567510 -2.090035 C 1.893087 3.025361 1.678395 C 1.967275 0.782231 -3.498135 H -5.661815 2.732892 2.634438 H -5.394843 0.253182 3.019166 H -6.330942 -0.069730 1.545692 H -7.105658 0.722531 2.934683 H -7.878159 2.558289 1.394631 H -7.005234 1.977357 -0.045423 H -6.732928 3.619402 0.555598 H -4.603711 3.820129 -0.524978 H -2.412295 3.057027 -1.308642 H -1.621495 3.624324 0.188953 H -2.324380 4.792707 -0.949932 H -3.112832 4.883489 1.965550 H -3.953170 5.835863 0.736149 H -4.887822 4.812450 1.835108 H -5.772227 -3.717868 -1.875686 H -5.430492 -2.590715 -4.114000 H -6.070520 -1.071818 -3.438616 H -7.124230 -2.494731 -3.608737 H -6.566758 -2.379643 0.114723 H -6.776009 -0.957708 -0.942440 H -7.788385 -2.398990 -1.175007 H -3.657484 -3.697245 -3.292118 H -1.367022 -4.559037 -3.011665 H -2.228032 -4.698517 -1.465415 H -1.028107 -3.417128 -1.704410 H -1.855354 -2.603719 -4.626605 H -1.573264 -1.423972 -3.329503 H -3.102716 -1.401551 -4.217588 H -0.665504 -0.988724 2.892819 H -0.186267 0.457693 4.829168 H -1.462959 2.591838 5.157665 H -3.176730 3.252483 3.485070 H -1.487899 -1.451266 -0.877450 H -2.889914 -1.821002 3.394126 H -3.787774 -4.040070 3.958362 H -4.577737 -5.585678 2.147963 H -4.574393 -4.794705 -0.209046 H -0.741126 -3.016037 0.972686 H -0.874149 1.022972 -0.756464 H 1.639775 -2.812150 1.264664 H 2.502081 -1.805661 3.021860 H 3.890279 -3.203094 4.508938 H 6.291207 -3.648231 3.947756 H 7.286083 -2.599992 1.924681 H 8.339347 -0.724512 0.952407 H 7.967396 1.480290 -1.179787 H 9.463646 1.212284 -0.254297 H 8.895554 -0.023531 -1.390491 H 4.587235 -1.830310 -2.400886 H 4.879553 -3.217130 -1.331725 H 5.593385 -3.188948 -2.958548 H 7.299763 -3.592632 -0.361309 H 7.947442 -3.527228 -2.007730 H 8.599851 -2.444574 -0.767720 H 6.863992 1.973135 1.167891 H 6.865693 0.711313 2.423311 H 8.375621 1.548091 2.002124 H 0.546072 3.414084 0.028189 H 1.597527 3.915468 2.250747 H 1.326721 2.169408 2.063834 H 2.959949 2.841811 1.857079 H 2.170553 5.365885 0.268608 H 3.481040 4.317860 -0.328539 H 7.012462 -1.223957 -2.325876 H 2.485135 2.788327 -2.918753 H 1.268900 -0.022192 -3.231827 H 2.991898 0.421191 -3.356404 H 1.831498 1.011825 -4.563670 H 0.103928 3.538145 -2.329926 H -0.482718 1.920715 -2.781657 H 0.264887 2.964095 -3.996115 H 2.128783 4.737466 -1.390168 130 scf done: -2257.886631 C 4.593542 -3.184905 0.941779 C 5.348943 -2.115349 0.378777 C 6.723379 -2.375377 0.089140 C 7.256072 -3.671954 0.206790 C 6.467653 -4.729372 0.698426 C 5.142421 -4.467221 1.097674 C 4.772702 -0.760629 0.152686 Pd 6.079267 0.814059 0.026890 Cl 7.703751 2.670767 -0.237068 P 7.722757 -0.855245 -0.342850 C 9.211229 -0.731674 0.859994 C 10.280781 -1.836087 0.711359 C 3.417777 -0.546072 -0.097480 C 2.463013 -1.578487 -0.543022 C 1.145995 -1.326281 -0.765763 C 0.485753 0.002634 -0.477138 C 1.523860 1.072122 -0.203963 C 2.847018 0.815071 -0.036555 C -0.571523 -0.105081 0.741135 C -1.625337 -1.152495 0.439930 C -2.939099 -0.864927 0.241211 C -3.472474 0.513973 0.284738 C -2.514813 1.513537 0.794633 C -1.211375 1.228172 1.053268 C -4.792925 0.781079 -0.072687 Pd -6.157744 -0.744275 -0.149400 Cl -7.748969 -2.648272 -0.201044 P -4.250397 -2.134928 -0.196093 C -4.291665 -3.507499 1.139612 C -4.617026 -2.882095 2.513953 P 4.132399 2.140650 0.314835 C 3.753727 3.509636 -0.977210 C 4.086429 2.971225 -2.387355 C -5.296063 2.155375 -0.353747 C -6.683705 2.455234 -0.213900 C -7.176725 3.749560 -0.451193 C -6.317843 4.774326 -0.891451 C -4.959179 4.478110 -1.116913 C -4.458559 3.192663 -0.857208 P -7.771008 0.981562 0.175682 C -8.512107 1.264094 1.931768 C -8.954198 -0.081898 2.554399 C -3.690976 -2.957521 -1.829699 C -3.631648 -1.897366 -2.951369 C -4.637135 -4.122389 -2.201382 C -9.229240 1.140629 -1.061417 C -10.375260 0.158090 -0.730456 C -8.701945 0.920324 -2.497080 C -3.035214 -4.403935 1.203035 C -7.497393 1.980078 2.850554 C 3.733639 2.876312 2.047661 C 3.277868 1.773113 3.027812 C 8.445779 -1.139523 -2.091900 C 7.293639 -1.254806 -3.113876 C 4.969827 3.618925 2.610505 C 4.511512 4.824047 -0.688682 C 9.429206 -0.006911 -2.466611 C 8.696631 -0.626047 2.312481 H -8.235701 3.963324 -0.320211 H -6.706140 5.770776 -1.086544 H -4.293316 5.244681 -1.507091 H -3.419234 2.976100 -1.079058 H -6.575806 1.391269 2.949272 H -7.227178 2.974385 2.478770 H -7.932047 2.094189 3.852994 H -9.391814 1.910681 1.790346 H -9.437886 0.107639 3.522788 H -9.651519 -0.638486 1.922124 H -8.086642 -0.730359 2.722421 H -9.598317 2.173396 -0.964626 H -10.844529 0.377477 0.236396 H -11.152644 0.241146 -1.502376 H -10.011861 -0.876244 -0.717942 H -9.518025 1.072704 -3.216487 H -8.331199 -0.105056 -2.613210 H -7.890930 1.613684 -2.750242 H -5.156320 -4.108594 0.827109 H -3.822232 -2.200152 2.843504 H -4.716820 -3.677508 3.264947 H -5.561323 -2.328155 2.477846 H -2.166165 -3.850801 1.579625 H -3.221120 -5.233978 1.898759 H -2.776324 -4.842862 0.231432 H -2.676522 -3.344609 -1.651696 H -2.960631 -1.067766 -2.697733 H -4.628311 -1.482324 -3.145969 H -3.267130 -2.361235 -3.877985 H -4.601078 -4.938602 -1.469686 H -4.344551 -4.533269 -3.177156 H -5.676534 -3.779618 -2.266511 H -2.900287 2.494578 1.057833 H -0.584715 1.984659 1.522568 H -1.272837 -2.177770 0.357397 H 0.034462 -0.435156 1.600874 H -0.127217 0.305763 -1.342201 H 0.522871 -2.108908 -1.195168 H 1.153914 2.093866 -0.132469 H 2.858198 -2.557782 -0.796938 H 8.290199 -3.863939 -0.066145 H 6.888717 -5.726407 0.799908 H 4.538562 -5.260345 1.533053 H 3.580308 -2.998120 1.280964 H 2.670330 3.691024 -0.906649 H 2.909300 3.590261 1.895911 H 9.647713 0.237210 0.582003 H 8.983362 -2.098921 -2.053064 H 7.704136 -1.469947 -4.109683 H 6.592822 -2.057481 -2.853513 H 6.731153 -0.314877 -3.171996 H 9.774392 -0.150866 -3.499514 H 8.945858 0.974340 -2.393807 H 10.313793 0.009422 -1.817920 H 3.799841 3.716268 -3.142239 H 5.163214 2.786760 -2.479655 H 3.551901 2.039443 -2.608485 H 4.314926 5.536524 -1.501761 H 4.186439 5.294042 0.247340 H 5.592470 4.648589 -0.641186 H 11.153707 -1.576052 1.325957 H 9.909710 -2.804992 1.066453 H 10.629747 -1.952386 -0.322072 H 9.543138 -0.452852 2.990722 H 7.995950 0.209282 2.421667 H 8.191766 -1.548496 2.628050 H 4.719149 4.051828 3.588920 H 5.807693 2.924678 2.743977 H 5.320087 4.423972 1.958792 H 3.078170 2.220119 4.011216 H 2.367068 1.267240 2.689846 H 4.062394 1.015931 3.155421 65 scf done: -1128.958725 C -2.533971 1.317523 -0.266066 C -1.276613 2.002126 -0.381027 C -1.317489 3.328138 -0.922988 C -2.529122 3.943827 -1.264003 C -3.756008 3.271553 -1.080027 C -3.743198 1.950522 -0.587457 C -0.036888 1.307492 -0.021397 C 1.210155 2.006726 0.299085 C 2.468125 1.319926 0.180852 C 3.684039 1.984012 0.405396 C 3.703519 3.329690 0.825414 C 2.478912 3.998264 1.036228 C 1.260641 3.357128 0.776359 P 2.306607 -0.493531 -0.243779 C 3.153001 -0.758939 -1.940420 C 3.168282 -2.261472 -2.303566 P -2.395244 -0.473786 0.261194 C -3.570697 -1.414321 -0.928161 C -3.012741 -1.331691 -2.366903 Pd -0.041496 -0.726136 -0.025537 Cl 0.029648 -3.206109 -0.070665 C 3.278905 -1.540088 1.034736 C 4.815410 -1.388433 0.987768 C -3.165882 -0.623611 2.020721 C -2.907256 0.652684 2.850766 C -2.600510 -1.869723 2.743184 C -3.775911 -2.882811 -0.492563 C 2.719872 -1.278391 2.450610 C 2.432125 0.080275 -3.017954 H 0.333850 3.884866 0.974920 H 2.476975 5.020841 1.407749 H 4.648527 3.834812 1.007704 H 4.625508 1.459658 0.264579 H -4.685744 1.418015 -0.474936 H -4.695424 3.753915 -1.337503 H -2.519346 4.946571 -1.686032 H -0.387943 3.852978 -1.115633 H -1.830201 0.836558 2.958500 H -3.360276 1.542000 2.399371 H -3.328785 0.524418 3.857174 H -4.249553 -0.744180 1.869213 H -3.103586 -1.989938 3.712713 H -2.729951 -2.791851 2.169417 H -1.525746 -1.751187 2.924667 H -4.534487 -0.884190 -0.882183 H -4.283707 -2.962136 0.476519 H -4.402154 -3.393820 -1.236816 H -2.815521 -3.408143 -0.432165 H -3.718952 -1.805774 -3.062262 H -2.056689 -1.863940 -2.435628 H -2.859468 -0.295266 -2.691025 H 3.003600 -2.563860 0.747224 H 2.892293 -0.241101 2.766443 H 3.218853 -1.941066 3.170762 H 1.644255 -1.482737 2.490256 H 5.134809 -0.411553 1.370286 H 5.271462 -2.154424 1.630145 H 5.224961 -1.520403 -0.021317 H 4.185007 -0.391183 -1.836821 H 2.427221 1.148688 -2.770274 H 1.392196 -0.248506 -3.136198 H 2.941822 -0.043757 -3.983062 H 3.774768 -2.852566 -1.606568 H 3.591498 -2.390384 -3.309010 H 2.154095 -2.677911 -2.296934 41 scf done: -814.512842 C 0.001736 0.003468 -0.011651 C 0.000206 0.005071 1.421448 C 1.289249 0.004683 2.057319 C 2.477685 0.082664 1.318574 C 2.443738 0.122861 -0.090350 C 1.194994 0.060804 -0.744413 C -1.214469 -0.062727 2.240369 Pd -1.053654 -0.756342 4.153711 Cl -0.859618 -1.593209 6.462299 P 1.224649 -0.189176 3.913897 C 1.893347 1.399639 4.668084 C -2.538615 0.341633 1.756846 C -2.751642 1.255451 0.673641 C -4.041355 1.614138 0.258820 C -5.181349 1.083023 0.898619 C -5.004691 0.214852 1.995389 C -3.717751 -0.132022 2.428599 P -3.369447 -1.161820 3.947428 C -4.490153 -0.528575 5.314183 C -4.003516 -2.899923 3.605023 C 2.499338 -1.486668 4.379390 H -1.897157 1.717991 0.191652 H -4.161473 2.321532 -0.558965 H -6.179749 1.359122 0.569779 H -5.879066 -0.168686 2.518417 H -0.938071 -0.091065 -0.544782 H 1.155008 0.043962 -1.831485 H 3.366414 0.173367 -0.662440 H 3.438966 0.091366 1.829510 H -4.205663 -1.031733 6.243126 H -4.327330 0.545975 5.436211 H -5.546021 -0.718871 5.090529 H 2.382478 -1.706487 5.444782 H 2.299014 -2.399565 3.811456 H 3.519268 -1.141374 4.175421 H -3.793144 -3.528521 4.476069 H -5.081423 -2.890000 3.406980 H -3.476114 -3.306826 2.737758 H 1.847824 1.317132 5.758604 H 2.928113 1.575807 4.352764 H 1.266238 2.236697 4.348802