91 4, electronic energy = -3573.953759 a.u. C 0.1344500 4.0139498 5.2086498 C -2.0770385 4.0998631 5.9102958 H -2.9035556 3.4472540 5.6026699 H -2.4892156 5.0856123 6.1721293 C -1.2079207 3.4973604 7.0241660 H -1.2772981 4.0418981 7.9736858 H -1.4223077 2.4356543 7.2140268 C -1.6126085 4.7079691 3.5044550 H -0.8161233 4.7192889 2.7571707 H -2.0395621 5.7181926 3.5911034 H -2.4074731 4.0292498 3.1652001 C 1.2847230 3.1530075 7.2889631 H 1.2353800 2.0604192 7.3979848 H 1.2325948 3.6239774 8.2770217 H 2.2415703 3.4326153 6.8248490 C 1.4269918 5.4852056 3.0635150 C 1.9043589 6.9215202 1.3138032 H 1.4271936 6.9857784 0.3287371 H 2.9549580 7.2325055 1.2281751 C 1.1532370 7.6930375 2.4087275 H 1.7135964 8.5582086 2.7846028 H 0.1536022 8.0261429 2.0937919 C 2.6475946 4.5182598 1.0842243 H 2.3618378 3.5101354 1.3898842 H 3.7211772 4.6642918 1.2747509 H 2.4520457 4.6307906 0.0116841 C 0.5026566 7.0787423 4.7864454 H -0.5954229 7.1423475 4.7781197 H 0.9089874 8.0676121 5.0325926 H 0.8494523 6.3909977 5.5632873 C 1.6158575 2.4630051 3.3888631 C 0.5009663 2.0058823 2.6655678 H -0.3723047 2.6387433 2.5223640 C 0.5117946 0.7296726 2.1083597 H -0.3500402 0.3775978 1.5418093 C 1.6260975 -0.1001007 2.2813901 H 1.6309246 -1.1012258 1.8501657 C 2.7305553 0.3480977 3.0048916 H 3.5912766 -0.3063560 3.1406463 C 2.7445462 1.6325627 3.5653232 C 4.6926058 0.9906490 5.6262648 C 3.7262539 0.1695560 6.2281671 H 2.6870373 0.2080298 5.8974035 C 4.0992343 -0.7101326 7.2431388 H 3.3529658 -1.3582398 7.7025855 C 5.4296281 -0.7627852 7.6695546 H 5.7177796 -1.4469441 8.4673484 C 6.3923444 0.0549973 7.0720029 H 7.4296880 0.0106541 7.4027917 C 6.0306212 0.9332355 6.0516421 H 6.7818800 1.5740578 5.5899844 C 5.5076115 2.3755094 3.1935060 C 6.1540623 1.2205808 2.7225612 H 5.9363735 0.2468069 3.1620858 C 7.1101679 1.3272262 1.7138599 H 7.6199286 0.4330427 1.3553624 C 7.4286174 2.5790694 1.1764954 H 8.1871920 2.6575177 0.3976846 C 6.7958614 3.7302326 1.6526691 H 7.0694053 4.7089926 1.2586007 C 5.8347113 3.6309488 2.6588083 H 5.3715689 4.5307084 3.0671064 C 5.4470219 4.3822147 6.3050414 C 5.5043543 3.6798092 7.5037995 C 6.6713687 3.5911825 8.2621790 C 7.8264576 4.2371055 7.8104988 C 7.7920858 4.9683447 6.6181915 C 6.6006608 5.0362205 5.8913005 C 3.4956820 6.3606735 5.8070047 C 3.7577255 7.3310671 4.8510352 C 3.6644569 8.6982560 5.1089353 C 3.3004287 9.1216854 6.3924805 C 3.0350241 8.1693838 7.3852568 C 3.1399765 6.8116678 7.0702879 F 4.4001066 3.0373353 7.9728716 F 6.6973965 2.8884017 9.4022565 F 8.9559745 4.1591692 8.5163479 F 8.8919418 5.5974197 6.1893691 F 6.6009046 5.7740842 4.7543212 F 4.0902095 6.9600301 3.5723423 F 3.8975206 9.6037840 4.1420448 F 3.1990511 10.4233786 6.6651911 F 2.6714293 8.5701468 8.6081355 F 2.8443154 5.9165344 8.0490259 N -1.1157106 4.2555723 4.7912782 N 0.1647227 3.6209716 6.4813097 N 1.8647682 5.5194909 1.8003005 N 1.0212692 6.6866625 3.4871355 P 1.7157566 4.0817666 4.2225763 P 4.2209243 2.2792144 4.4620878 Pd 3.6730006 4.3754469 5.2648402 91 4-monoP, electronic energy = -3573.885312 a.u. C 4.0671740 -2.2978175 2.7858340 C 3.5605151 -4.4290089 2.0245019 H 3.7903800 -5.4166313 2.4402641 H 3.5159865 -4.5073447 0.9271676 C 2.3026039 -3.7942586 2.6259873 H 1.4374186 -3.8227344 1.9536204 H 2.0153491 -4.2412786 3.5906580 C 6.0107145 -3.7794518 2.1264740 H 6.6687811 -3.2809504 2.8423230 H 6.2940534 -3.5064087 1.0987684 H 6.1395238 -4.8615314 2.2427910 C 1.7938222 -1.3984770 3.3326050 H 1.6014527 -1.5363037 4.4067206 H 0.8545710 -1.4979382 2.7772209 H 2.1879319 -0.3897957 3.1611816 C 6.5837720 -0.8291202 2.7207300 C 8.8977049 -0.9918844 2.7446249 H 9.4609117 -1.9304971 2.8312681 H 9.5004256 -0.1812231 3.1755060 C 8.4299792 -0.6902468 1.3122732 H 8.8198459 0.2593648 0.9243334 H 8.6732229 -1.4891854 0.5979945 C 7.7026451 -1.3291444 4.9357678 H 6.7046441 -1.3586642 5.3724371 H 8.2752439 -0.5156039 5.4045288 H 8.2223642 -2.2770194 5.1332026 C 6.1478778 -0.1947923 0.3240478 H 6.1693272 -0.9768602 -0.4483346 H 6.5455940 0.7379596 -0.0970532 H 5.1147126 -0.0260654 0.6469592 C 4.4905593 -0.4627961 4.8783630 C 4.3882602 -1.5821470 5.7225424 H 4.5618278 -2.5853686 5.3282556 C 4.0768162 -1.4226833 7.0728374 H 4.0040683 -2.2966560 7.7201566 C 3.8744608 -0.1412547 7.5908548 H 3.6505079 -0.0067897 8.6490324 C 3.9549873 0.9733386 6.7527828 H 3.8027764 1.9779903 7.1522682 C 4.2395330 0.8341066 5.3875204 C 5.6698839 2.3471842 3.3778223 C 6.8546873 1.9340567 4.0186076 H 6.7999110 1.4599309 4.9987950 C 8.0985464 2.2097407 3.4500001 H 9.0092160 1.9594764 3.9957216 C 8.1799378 2.8729974 2.2230339 H 9.1526252 3.1188430 1.7963087 C 7.0084058 3.2909206 1.5819855 H 7.0682515 3.8584252 0.6531278 C 5.7636394 3.0554936 2.1648529 H 4.8734220 3.4857416 1.7082846 C 2.6935260 2.0645369 3.3057278 C 2.7197805 1.8176039 1.9247156 H 3.6695023 1.7620101 1.3966458 C 1.5276523 1.6514613 1.2165476 H 1.5572875 1.4850572 0.1393397 C 0.2994748 1.7144476 1.8801638 H -0.6297098 1.5961825 1.3227251 C 0.2636566 1.9551999 3.2573715 H -0.6916291 2.0229295 3.7778814 C 1.4517326 2.1411024 3.9636163 H 1.4155211 2.3538118 5.0349051 C 5.9647223 4.5469799 5.6506194 C 6.7461465 3.8311735 6.5528245 C 8.1415778 3.8784674 6.5132916 C 8.7776301 4.6628736 5.5498213 C 8.0112960 5.3896638 4.6352085 C 6.6169864 5.3290461 4.7002898 C 3.8692034 6.0956567 6.5314650 C 3.4196483 7.2059876 5.8121528 C 3.2331334 8.4500293 6.4114304 C 3.5336554 8.5994437 7.7714865 C 4.0096233 7.5104940 8.5132567 C 4.1838295 6.2820016 7.8779445 F 6.1795110 3.0000597 7.4607621 F 8.8740164 3.1299449 7.3568839 F 10.1150056 4.6825403 5.4739236 F 8.6197275 6.1119979 3.6841293 F 5.9157252 6.0210946 3.7805440 F 3.1245020 7.0867119 4.4949331 F 2.7671439 9.4934339 5.7148180 F 3.3507605 9.7778385 8.3657071 F 4.2838708 7.6631914 9.8145626 F 4.6623777 5.2535672 8.6152799 N 4.6203068 -3.4594625 2.4040035 N 2.7324992 -2.3972821 2.8428481 N 7.6298883 -1.1050785 3.5022869 N 6.9637857 -0.5847206 1.4623119 P 4.7695211 -0.6089065 3.0863163 P 4.1462663 2.3743718 4.3728451 Pd 3.9934842 4.3328112 5.5755816 91 TS-4, electronic energy = -3573.923135 a.u. C -2.4979908 -2.1148655 1.1830669 C -3.9796760 -3.2936463 2.5361670 H -4.2543688 -4.3525945 2.4524505 H -4.8289100 -2.7481631 2.9742543 C -2.6617649 -3.0704069 3.2907528 H -2.7929578 -2.5611063 4.2533837 H -2.0969606 -3.9981278 3.4621288 C -4.6990092 -2.8573289 0.1624023 H -4.3603237 -2.3957498 -0.7673207 H -5.6208918 -2.3550153 0.4926216 H -4.9291915 -3.9161370 -0.0208442 C -0.6755065 -1.5782035 2.8708667 H 0.0506492 -2.3512867 3.1543439 H -0.9260774 -0.9673020 3.7486552 H -0.2305791 -0.9333219 2.0998288 C -3.0235052 -0.4933289 -1.1336646 C -4.1093811 0.6937532 -2.8005892 H -4.8262904 0.3525541 -3.5562589 H -3.5395605 1.5455125 -3.2003329 C -4.7635781 1.0118428 -1.4486932 H -4.8060987 2.0875179 -1.2382785 H -5.7769428 0.5932652 -1.3548234 C -2.2308077 -0.8645436 -3.4926566 H -1.2124401 -0.9332059 -3.0970329 H -2.2350128 -0.1273593 -4.3037724 H -2.5348209 -1.8380285 -3.8969020 C -3.8845713 0.6472222 0.9263640 H -4.6029137 0.0196500 1.4748466 H -4.1788505 1.6971595 1.0480699 H -2.8781725 0.5308864 1.3506162 C -1.0812210 -2.7358106 -1.2399752 C -1.9309893 -3.6681837 -1.8548914 H -3.0104785 -3.6035314 -1.7364497 C -1.3986119 -4.6708603 -2.6640297 H -2.0640889 -5.3836300 -3.1509248 C -0.0160086 -4.7519715 -2.8634227 H 0.3971854 -5.5294917 -3.5060461 C 0.8370907 -3.8459199 -2.2321539 H 1.9161815 -3.9158150 -2.3758496 C 0.3206476 -2.8420113 -1.4043220 C 1.8884363 -2.7138680 0.9772430 C 1.2864572 -3.9481520 1.2657294 H 0.5933615 -4.4029926 0.5582601 C 1.5884905 -4.6104753 2.4590049 H 1.1347336 -5.5795478 2.6696513 C 2.4890470 -4.0477794 3.3668758 H 2.7279431 -4.5688016 4.2939403 C 3.0995579 -2.8222631 3.0758645 H 3.8112710 -2.3849079 3.7759131 C 2.7998465 -2.1548992 1.8901593 H 3.2712108 -1.1956383 1.6753491 C 2.8932109 -1.4344513 -1.4506434 C 4.0467908 -2.2236198 -1.3156189 H 4.0731039 -3.0401718 -0.5934787 C 5.1672765 -1.9447008 -2.0989379 H 6.0660779 -2.5519484 -1.9922571 C 5.1406997 -0.8864077 -3.0121696 H 6.0222287 -0.6679545 -3.6148860 C 3.9915491 -0.1011386 -3.1493228 H 3.9754461 0.7284147 -3.8560040 C 2.8698547 -0.3689400 -2.3670852 H 1.9767503 0.2516618 -2.4579875 C 1.3263216 1.8067305 0.2533698 C 2.0991307 1.6319422 1.4220084 C 3.3831382 2.1433373 1.5631290 C 3.9601037 2.8704655 0.5148361 C 3.2379412 3.0482517 -0.6681566 C 1.9528964 2.5219546 -0.7838529 C -0.5241101 2.1326295 0.3201557 C -1.2527075 2.5161218 -0.8292646 C -2.2264193 3.5068019 -0.8199086 C -2.5388516 4.1711940 0.3696508 C -1.8691649 3.8028266 1.5417723 C -0.8983937 2.8031817 1.5048788 F 1.6541412 0.8235199 2.4183804 F 4.0919563 1.8948919 2.6702947 F 5.1878570 3.3652355 0.6366356 F 3.7811355 3.7203002 -1.6867639 F 1.3117683 2.7349509 -1.9492125 F -1.1131883 1.8263611 -1.9956404 F -2.9204129 3.7857789 -1.9410346 F -3.4699720 5.1248985 0.3876391 F -2.1713453 4.4059859 2.6947513 F -0.3046369 2.4973712 2.6716584 N -3.6832835 -2.7457268 1.1918778 N -1.8920898 -2.2040828 2.3713116 N -3.1589708 -0.3953333 -2.4653366 N -3.8557816 0.3461308 -0.4922348 P -1.6422351 -1.3028806 -0.2534149 P 1.4125820 -1.7116474 -0.4609260 Pd 0.0601139 0.1079636 0.0732368 69 Prod-4, electronic energy = -2117.577952 a.u. C -2.3385696 -0.2656207 1.7131643 C -2.5550472 -1.5880183 3.6102888 H -1.9879633 -2.5148255 3.7669605 H -3.5078795 -1.6552644 4.1538945 C -1.7490820 -0.3273198 3.9611858 H -2.1779711 0.2535893 4.7873484 H -0.7007465 -0.5604765 4.1972746 C -3.6962863 -2.3809331 1.4959798 H -4.2347672 -1.9128450 0.6703974 H -4.4202580 -2.7549963 2.2309015 H -3.1104907 -3.2272496 1.1143884 C -0.9820629 1.6510428 2.5750912 H 0.0623917 1.3854136 2.3263385 H -0.9936595 2.1862472 3.5323325 H -1.3802738 2.3105029 1.7980415 C -3.4856075 1.2953022 -0.4763307 C -4.5485608 2.8990787 -1.7892089 H -5.3355181 2.4942054 -2.4450489 H -4.1793091 3.8360568 -2.2232229 C -5.0071677 3.0498519 -0.3335534 H -4.5970149 3.9507315 0.1495862 H -6.0977000 3.0573154 -0.2235389 C -2.5824514 1.6065894 -2.7897144 H -1.6161068 1.2331384 -2.4183843 H -2.4057672 2.5194437 -3.3703657 H -3.0281119 0.8411349 -3.4423862 C -4.8639259 1.4458009 1.6353006 H -4.7263203 0.3696857 1.7748646 H -5.9334432 1.6671310 1.7376318 H -4.3204936 1.9928781 2.4207697 C -2.4126602 -1.2807901 -1.0613287 C -3.6301569 -1.4449706 -1.7394582 H -4.4227022 -0.7031137 -1.6295974 C -3.8452732 -2.5555591 -2.5543744 H -4.7901231 -2.6623920 -3.0871161 C -2.8483170 -3.5267029 -2.6875658 H -3.0128268 -4.3967847 -3.3230744 C -1.6354777 -3.3769180 -2.0142339 H -0.8472556 -4.1203012 -2.1406463 C -1.3974291 -2.2632304 -1.1959005 C 0.0653065 -2.9560634 1.2246560 C -0.6477234 -4.1612186 1.3225956 H -1.1568049 -4.5693050 0.4481740 C -0.6849695 -4.8574321 2.5327788 H -1.2324691 -5.7978257 2.6007007 C -0.0001182 -4.3635608 3.6480580 H -0.0139872 -4.9195438 4.5857194 C 0.7184674 -3.1669369 3.5542157 H 1.2735357 -2.7941699 4.4157882 C 0.7440039 -2.4613948 2.3492692 H 1.3120910 -1.5323483 2.2629598 C 1.3965318 -2.9714317 -1.3570448 C 2.0254205 -4.1394394 -0.9014348 H 1.8112694 -4.5311210 0.0924678 C 2.9345706 -4.8016923 -1.7291347 H 3.4244948 -5.7085712 -1.3748595 C 3.2161035 -4.3053296 -3.0036271 H 3.9281727 -4.8248395 -3.6446644 C 2.5949030 -3.1356246 -3.4561530 H 2.8232627 -2.7433244 -4.4470570 C 1.6953788 -2.4625445 -2.6337956 H 1.2231420 -1.5401778 -2.9788312 N -2.8343148 -1.4182646 2.1659099 N -1.7958358 0.4548313 2.7066811 N -3.4462437 1.9255356 -1.6674465 N -4.4395514 1.8376536 0.3046033 P -2.0309056 0.2108329 -0.0664185 P 0.2205600 -2.0418532 -0.3456597 Pd 0.1861197 0.1912841 -0.0841943 23 (C6F5)2, electronic energy = -1456.345288 a.u. C 2.3299026 1.9240578 -0.2383781 C 2.6122582 1.0026678 0.7782111 C 3.7001856 0.1332473 0.7009877 C 4.5336164 0.1737209 -0.4195945 C 4.2755763 1.0802844 -1.4508122 C 3.1836569 1.9417909 -1.3488291 C 1.1785884 2.8464488 -0.1430668 C 0.1416425 2.8158447 -1.0844248 C -0.9440651 3.6883657 -1.0111085 C -1.0089804 4.6179643 0.0299612 C 0.0089712 4.6702225 0.9856107 C 1.0864526 3.7898635 0.8883714 F 1.8113515 0.9277527 1.8542002 F 3.9444854 -0.7439166 1.6843626 F 5.5792909 -0.6558921 -0.5053455 F 5.0818897 1.1236939 -2.5204120 F 2.9711690 2.8220191 -2.3412154 F 0.1691275 1.9141697 -2.0798256 F -1.9258167 3.6349728 -1.9217689 F -2.0464699 5.4581911 0.1120412 F -0.0507864 5.5694001 1.9775759 F 2.0657321 3.8767215 1.8039518 79 6, electronic energy = -3425.597606 a.u. C -1.3874414 2.9613964 -0.1968879 C -2.3133544 4.0052128 -0.3338116 H -3.3792155 3.7814415 -0.3887666 C -1.8720542 5.3250194 -0.4012755 H -2.5950807 6.1344188 -0.5070801 C -0.5028346 5.6126148 -0.3392938 H -0.1595771 6.6461206 -0.3951461 C 0.4229764 4.5807915 -0.2000864 H 1.4884963 4.8058293 -0.1454091 C -0.0137506 3.2506530 -0.1262154 C 2.4494508 2.0318362 -1.1010761 C 2.1670981 2.5758845 -2.3624223 H 1.1877845 3.0133605 -2.5603812 C 3.1338337 2.5444448 -3.3672251 H 2.9092560 2.9679604 -4.3466571 C 4.3799666 1.9613757 -3.1236654 H 5.1303683 1.9279036 -3.9139202 C 4.6621335 1.4131378 -1.8698061 H 5.6284547 0.9454816 -1.6804733 C 3.7024490 1.4446140 -0.8594666 H 3.9177347 0.9997019 0.1122147 C 1.8906670 2.2077937 1.7480408 C 2.9596627 3.1033379 1.8990300 H 3.4166784 3.5622895 1.0216175 C 3.4548520 3.3853410 3.1719483 H 4.2920377 4.0747968 3.2869132 C 2.8853991 2.7791037 4.2960080 H 3.2805929 2.9957426 5.2891222 C 1.8215074 1.8861708 4.1472941 H 1.3861667 1.3987760 5.0198119 C 1.3239148 1.5978519 2.8766010 H 0.5105386 0.8810730 2.7486682 C 1.7036062 -1.1934100 0.1766911 C 2.3788614 -1.4185877 -1.0172427 C 3.6109149 -2.0693991 -1.0800877 C 4.1988160 -2.5222721 0.1024157 C 3.5430098 -2.3256827 1.3197084 C 2.3086126 -1.6722552 1.3304955 C -1.2252263 -1.7675394 0.3726721 C -1.8109540 -2.0071462 1.6102254 C -2.7038527 -3.0545533 1.8361325 C -3.0293132 -3.9067805 0.7794482 C -2.4518587 -3.7032505 -0.4759111 C -1.5584899 -2.6437741 -0.6510168 F 1.8559584 -0.9735883 -2.1932144 F 4.2494971 -2.2535151 -2.2550127 F 5.3913094 -3.1481807 0.0691956 F 4.1112475 -2.7710243 2.4596347 F 1.7083308 -1.5080428 2.5392959 F -1.5478440 -1.1830314 2.6617900 F -3.2706846 -3.2467441 3.0458461 F -3.8947299 -4.9216148 0.9701616 F -2.7655913 -4.5322999 -1.4933105 F -1.0217795 -2.4873603 -1.8901535 P 1.1393428 1.8447320 0.1323389 Pd -0.0430488 -0.0879169 0.1391976 C -3.2536277 1.0493909 0.9827249 C -3.3129750 1.8674919 2.1200557 H -2.6038857 2.6876840 2.2391455 C -4.2693822 1.6232535 3.1054076 H -4.3111711 2.2620956 3.9881366 C -5.1612609 0.5566571 2.9682525 H -5.9001993 0.3599889 3.7454501 C -5.1005365 -0.2643305 1.8393043 H -5.7861576 -1.1054440 1.7350198 C -4.1502414 -0.0236767 0.8485850 H -4.0919680 -0.6773601 -0.0220921 C -2.5884906 0.9533334 -1.8467093 C -3.9041204 1.3202846 -2.1657879 H -4.5680632 1.7041254 -1.3903604 C -4.3699092 1.1693354 -3.4716668 H -5.3959887 1.4464624 -3.7161972 C -3.5263353 0.6566196 -4.4620791 H -3.8963979 0.5328948 -5.4804985 C -2.2161663 0.2896718 -4.1457228 H -1.5611198 -0.1264533 -4.9113190 C -1.7456915 0.4350211 -2.8407477 H -0.7316093 0.1264927 -2.5790762 P -1.8819877 1.1932921 -0.1876513 79 TS-6, electronic energy = -3425.549988 a.u. C -1.4502378 2.0665269 -1.7414078 C -2.2543920 2.4683728 -2.8134792 H -3.2116434 1.9724294 -2.9811511 C -1.8250458 3.4820521 -3.6727804 H -2.4524225 3.7840547 -4.5121091 C -0.5886426 4.1002162 -3.4629470 H -0.2488181 4.8853789 -4.1394238 C 0.2211747 3.7080601 -2.3944370 H 1.1946800 4.1767157 -2.2432584 C -0.1971116 2.6919738 -1.5279881 C 2.4858743 2.6510613 -0.4313021 C 3.1518464 2.0834501 -1.5328913 H 2.6179609 1.3993835 -2.1940539 C 4.4921824 2.3775439 -1.7710427 H 4.9991670 1.9280096 -2.6252948 C 5.1891117 3.2272299 -0.9049546 H 6.2418813 3.4468938 -1.0852011 C 4.5356690 3.7850527 0.1959466 H 5.0761872 4.4444460 0.8763120 C 3.1892630 3.5001667 0.4351829 H 2.6848837 3.9326991 1.2995063 C 0.1684014 3.1286821 1.2687317 C -0.0264452 4.5108850 1.1328618 H 0.2393942 5.0085445 0.1991305 C -0.5795444 5.2454003 2.1813175 H -0.7336748 6.3194952 2.0698074 C -0.9498144 4.6030298 3.3668582 H -1.3966264 5.1765941 4.1797919 C -0.7619267 3.2264237 3.5055414 H -1.0652453 2.7201085 4.4218730 C -0.2036326 2.4907426 2.4601049 H -0.0777388 1.4092453 2.5441887 C 1.6828134 -1.5776906 0.2571358 C 2.4562312 -1.4160678 -0.9277480 C 3.8315086 -1.5912966 -0.9740924 C 4.5328368 -1.9548928 0.1773045 C 3.8265558 -2.1112396 1.3708068 C 2.4502007 -1.9185822 1.3989792 C 0.0912124 -2.2351977 0.2312097 C -0.6566412 -2.4792663 1.4190307 C -1.5336176 -3.5427268 1.5685749 C -1.7192609 -4.4554315 0.5264119 C -1.0247427 -4.2556249 -0.6656607 C -0.1557299 -3.1788041 -0.7978833 F 1.8872277 -0.9442720 -2.0680419 F 4.5096466 -1.3581526 -2.1155251 F 5.8604054 -2.1504194 0.1367734 F 4.4877248 -2.4492443 2.4938303 F 1.8460993 -2.0982475 2.5917592 F -0.6646266 -1.5641186 2.4239988 F -2.2686771 -3.6661076 2.6922720 F -2.5472372 -5.5024273 0.6716058 F -1.1991177 -5.1126181 -1.6897991 F 0.4796563 -3.0728879 -1.9855556 P 0.7898263 2.0905796 -0.0992618 Pd 0.1312643 -0.1131838 0.0694176 C -2.9104736 1.5115783 0.6953374 C -3.2076155 2.8807996 0.6834171 H -2.8939646 3.4966445 -0.1590290 C -3.8817804 3.4603818 1.7596207 H -4.0920143 4.5302581 1.7500097 C -4.2769476 2.6777070 2.8455925 H -4.8009616 3.1338286 3.6862034 C -3.9865295 1.3094882 2.8604615 H -4.2833361 0.6945515 3.7108154 C -3.2957771 0.7304917 1.7982591 H -3.0331599 -0.3278403 1.8305450 C -3.0445628 -0.3610905 -1.5147622 C -4.4317868 -0.3728115 -1.3112460 H -4.8828896 0.3306295 -0.6107670 C -5.2287946 -1.2941961 -1.9939393 H -6.3066430 -1.3044473 -1.8268343 C -4.6495356 -2.2025860 -2.8836179 H -5.2740342 -2.9273911 -3.4069408 C -3.2669887 -2.1886213 -3.0958907 H -2.8088359 -2.9022873 -3.7811349 C -2.4663596 -1.2783630 -2.4094684 H -1.3841407 -1.2806377 -2.5518643 P -1.9055726 0.7147202 -0.5957043 57 Prod-6, electronic energy = -1969.186598 a.u. C -2.2635495 0.3377501 -1.6791303 C -3.1190638 0.1112202 -2.7664908 H -3.4812627 -0.8993363 -2.9577248 C -3.5055000 1.1561758 -3.6067991 H -4.1658518 0.9568558 -4.4518807 C -3.0430433 2.4511006 -3.3625969 H -3.3375454 3.2737571 -4.0157396 C -2.1966603 2.6941760 -2.2797789 H -1.8297266 3.7048479 -2.0983521 C -1.7920894 1.6550817 -1.4303740 C 0.0262191 3.5888577 -0.3444129 C 0.8388729 3.7006460 -1.4880139 H 0.9507930 2.8411752 -2.1526120 C 1.4955716 4.8939828 -1.7778270 H 2.1126251 4.9682254 -2.6745463 C 1.3737867 5.9912466 -0.9170448 H 1.8942497 6.9232995 -1.1398975 C 0.5873736 5.8819043 0.2315947 H 0.4896593 6.7310539 0.9098207 C -0.0847084 4.6908599 0.5171609 H -0.7019368 4.6176827 1.4127295 C -1.9466991 2.3144044 1.3311416 C -3.0198840 3.1901341 1.1106855 H -3.1097860 3.7087953 0.1553598 C -3.9820017 3.3878565 2.1009819 H -4.8157262 4.0677401 1.9192880 C -3.8858085 2.7057656 3.3175400 H -4.6466377 2.8503788 4.0857122 C -2.8241550 1.8271347 3.5414582 H -2.7553478 1.2779333 4.4807123 C -1.8593986 1.6340083 2.5523792 H -1.0391411 0.9276162 2.6999394 P -0.6959474 1.9515116 0.0340536 Pd 0.1071106 -0.1235635 0.2901141 C -3.0437246 -1.0173759 0.7356011 C -4.1676550 -0.1825794 0.6726669 H -4.3142943 0.4638539 -0.1918543 C -5.0870590 -0.1589407 1.7231929 H -5.9454870 0.5115373 1.6717545 C -4.9036972 -0.9785193 2.8377808 H -5.6210971 -0.9546639 3.6589660 C -3.7872643 -1.8181583 2.9055275 H -3.6333009 -2.4555834 3.7773845 C -2.8573758 -1.8278879 1.8672422 H -1.9673629 -2.4571048 1.9316911 C -2.1752637 -2.5178703 -1.5460194 C -3.3378719 -3.2763409 -1.3438756 H -4.0517874 -2.9766908 -0.5762280 C -3.5841464 -4.4084326 -2.1250180 H -4.4903014 -4.9929293 -1.9580952 C -2.6810749 -4.7871687 -3.1209582 H -2.8764273 -5.6703466 -3.7303236 C -1.5200385 -4.0338887 -3.3287157 H -0.8079568 -4.3282020 -4.1010354 C -1.2633301 -2.9152835 -2.5383739 H -0.3469697 -2.3376390 -2.6808283 P -1.7442720 -1.0355793 -0.5572639 107 5, electronic energy = -3883.818411 a.u. C -0.4136939 4.7348565 14.2179771 C 0.6009914 3.7727441 14.1128847 H 1.6248031 4.0648732 13.8909745 C 0.3034292 2.4262764 14.2983389 H 1.0894832 1.6772851 14.2053330 C -0.9993539 2.0452498 14.6005152 H -1.2365059 0.9884508 14.7288444 C -2.0172236 2.9916406 14.7837699 C -1.7310205 4.3634458 14.5861100 C -2.8080914 5.3622935 14.8946302 C -3.1337499 5.5647302 16.2579337 C -4.2411535 6.3596548 16.5911969 H -4.4946352 6.4986702 17.6440153 C -5.0511759 6.9122041 15.6047047 H -5.9391871 7.4831456 15.8767128 C -4.7292367 6.7253094 14.2606436 H -5.3671645 7.1535522 13.4894879 C -3.6010812 5.9824741 13.8907638 C -3.3757483 2.5097000 15.2126939 H -3.6214894 1.5700722 14.7040585 H -4.1675379 3.2361650 15.0048791 H -3.3876091 2.2994092 16.2929608 C -2.3705845 4.8969121 17.3727979 H -2.8806956 3.9779847 17.6974347 H -2.3227358 5.5459417 18.2573019 H -1.3558971 4.6100386 17.0771886 C -2.9383009 4.1671318 11.7413203 C -1.8137237 3.6959727 11.0533362 H -1.0709278 4.4088163 10.6979110 C -1.6804575 2.3356276 10.7782813 H -0.8066691 1.9717852 10.2376845 C -2.6838768 1.4441667 11.1673122 H -2.5872852 0.3824913 10.9398233 C -3.8262124 1.9160384 11.8212079 H -4.6230975 1.2250308 12.0969024 C -3.9530633 3.2724185 12.1160034 H -4.8429653 3.6383877 12.6295202 C -4.5212652 6.5323986 11.1556484 C -5.1684560 5.7038536 10.2285224 H -4.8817678 4.6588394 10.1280807 C -6.1627647 6.2286190 9.4002455 H -6.6530074 5.5810471 8.6737949 C -6.5156401 7.5752979 9.4900349 H -7.2843933 7.9834152 8.8341648 C -5.8705955 8.4070625 10.4115948 H -6.1331845 9.4629406 10.4747971 C -4.8716708 7.8928430 11.2330865 H -4.3422482 8.5600761 11.9139569 C 1.6971749 6.6473317 13.4368581 C 3.8622056 7.4774255 13.2827163 H 4.6274519 7.2065128 14.0230870 H 4.1062598 8.4639000 12.8672026 C 3.6554556 6.4084491 12.2042085 H 3.6977014 6.8172671 11.1847457 H 4.3592701 5.5700201 12.2795811 C 2.3575774 8.6012393 14.9380372 H 1.3045872 8.8379394 15.0783665 H 2.8426715 9.5097640 14.5590081 H 2.8327935 8.3263023 15.8905194 C 1.6697508 5.0281944 11.5056838 H 0.5869822 4.9824492 11.6522136 H 2.0920621 4.0203174 11.6123390 H 1.8645971 5.4002588 10.4923249 C -0.4567365 7.3652140 15.3030061 C -0.4068101 7.9366292 17.5475321 H 0.4555279 8.5356021 17.8793829 H -0.7940724 7.3803771 18.4091858 C -1.4744485 8.7706916 16.8279807 H -2.4992594 8.4934546 17.1133027 H -1.3484326 9.8524142 16.9559304 C 1.0798303 6.0378101 16.8008593 H 0.7670991 5.4295692 17.6593094 H 2.0114364 6.5584509 17.0686385 H 1.2530277 5.3723308 15.9532120 C -2.1232897 9.0500336 14.4101203 H -1.9241216 8.6347517 13.4119869 H -1.9030493 10.1239281 14.3925455 H -3.1740540 8.8843879 14.6784990 C 0.4977799 8.3323932 11.1859332 C 0.9807587 9.4089618 11.9141313 C 2.0979919 10.1569520 11.5435734 C 2.7710642 9.8297320 10.3632187 C 2.3079546 8.7610553 9.5869469 C 1.1843536 8.0435576 10.0092898 C -1.9857598 8.0415396 10.1173764 C -2.3121928 9.3916194 10.1144413 C -3.0074423 9.9881570 9.0626398 C -3.3883926 9.2059603 7.9687458 C -3.0608272 7.8468665 7.9397253 C -2.3548269 7.2933331 9.0078552 F 0.3735893 9.7649722 13.0908495 F 2.5434670 11.1654649 12.3157335 F 3.8497418 10.5206406 9.9883757 F 2.9494382 8.4342963 8.4583650 F 0.7892113 7.0139432 9.2191891 F -2.0159850 10.1706788 11.1920379 F -3.3392177 11.2857708 9.1063218 F -4.0758811 9.7504293 6.9624971 F -3.4396209 7.0908830 6.9023631 F -2.0811570 5.9653027 8.9603222 N 2.5387633 7.5513060 13.9494944 N 2.2784554 5.9376907 12.4637314 N -1.2803538 8.4051336 15.4061520 N 0.0350682 6.9971967 16.4940758 P -3.1057897 5.9319088 12.1182425 P -0.1474229 6.4624782 13.6938360 Pd -1.1482246 7.2120235 11.7903237 107 TS-5, electronic energy = -3883.789083 a.u. C 0.6205361 -1.1251948 2.8673382 C 1.1391251 -2.3792526 3.2181186 H 2.0830341 -2.7248863 2.8007857 C 0.4448456 -3.1965077 4.1049949 H 0.8406651 -4.1777945 4.3659194 C -0.7541883 -2.7530455 4.6532429 H -1.3072971 -3.3994414 5.3356206 C -1.2585400 -1.4744492 4.3778638 C -0.5714959 -0.6394019 3.4643846 C -1.0876324 0.7617254 3.2852149 C -0.8568855 1.6753684 4.3408208 C -1.4812099 2.9323717 4.3138659 H -1.3090936 3.6268580 5.1384767 C -2.3624794 3.2750776 3.2921740 H -2.8819379 4.2333491 3.3126174 C -2.5823084 2.3855856 2.2406125 H -3.2640332 2.6561753 1.4353828 C -1.9337111 1.1450508 2.2086352 C -2.5053771 -1.0227578 5.0877038 H -3.1856894 -1.8696346 5.2349395 H -3.0387183 -0.2380696 4.5422322 H -2.2629839 -0.6284008 6.0865304 C -0.0125279 1.3115499 5.5353995 H -0.6289886 0.8674729 6.3309683 H 0.4551410 2.2043993 5.9709151 H 0.7622966 0.5757979 5.2914493 C -2.7117083 -1.4837312 1.3282013 C -2.0872798 -2.6918883 0.9947199 H -1.2338600 -2.6799073 0.3183768 C -2.5750709 -3.8969026 1.4980575 H -2.0876789 -4.8356303 1.2346394 C -3.7028513 -3.9012840 2.3233903 H -4.0913814 -4.8436002 2.7098774 C -4.3484437 -2.7007471 2.6351444 H -5.2416813 -2.7065486 3.2601734 C -3.8533675 -1.4929362 2.1454666 H -4.3547555 -0.5567505 2.3949140 C -3.2969537 0.7998148 -0.3824136 C -4.4448150 0.0841747 -0.7532344 H -4.6483928 -0.8919407 -0.3155768 C -5.3191563 0.6123274 -1.7051131 H -6.2032572 0.0454239 -1.9959358 C -5.0617660 1.8555839 -2.2856334 H -5.7463996 2.2638941 -3.0286856 C -3.9170662 2.5724274 -1.9218904 H -3.7064555 3.5376626 -2.3827304 C -3.0290584 2.0401090 -0.9905172 H -2.1159253 2.5849489 -0.7445747 C 2.8835920 -0.9755920 0.9556655 C 4.9906925 -1.3293977 0.0251383 H 5.8975660 -1.4800150 0.6255120 H 5.2797434 -0.8911650 -0.9404781 C 4.1520179 -2.6057522 -0.1270414 H 4.0000051 -2.8926534 -1.1763925 H 4.5725740 -3.4654924 0.4117498 C 4.5030490 0.9769419 0.9198583 H 3.6744394 1.6719393 0.7575099 H 5.2614947 1.1997375 0.1606596 H 4.9541370 1.1300118 1.9101857 C 1.7014995 -3.0876852 0.2527104 H 0.7762771 -2.5379105 0.4552488 H 1.7446498 -3.9766929 0.8960393 H 1.6896380 -3.4050846 -0.7978740 C 1.9514632 1.3284627 2.4385978 C 2.9731614 2.6476840 4.0487116 H 4.0390601 2.8824153 3.9059013 H 2.7469056 2.7021770 5.1203302 C 2.0459960 3.5147820 3.1841564 H 1.1587378 3.8707988 3.7280465 H 2.5501440 4.3745779 2.7268076 C 3.3820491 0.1517242 4.1451548 H 3.0516693 0.0305690 5.1860117 H 4.4688665 0.3230764 4.1426204 H 3.1538223 -0.7646329 3.5986069 C 0.6835945 3.0588094 1.1092843 H 0.3687548 2.2258286 0.4637943 H 1.1928622 3.8146091 0.4984366 H -0.1962082 3.4993360 1.5953121 C 1.3272616 -0.1535390 -2.0680053 C 2.3727706 0.7976453 -2.0074150 C 3.6167517 0.6171112 -2.5990084 C 3.9014486 -0.5669506 -3.2852679 C 2.9220895 -1.5626714 -3.3290720 C 1.6822562 -1.3514300 -2.7273624 C -0.4460255 0.2816381 -2.4123534 C -0.5248793 1.5075696 -3.1022497 C -1.4738856 1.7617007 -4.0884920 C -2.4219021 0.7886981 -4.4088866 C -2.4097291 -0.4280415 -3.7191880 C -1.4415756 -0.6628978 -2.7507680 F 2.2577759 1.9002778 -1.2148714 F 4.5851674 1.5382430 -2.4391745 F 5.0927977 -0.7531493 -3.8585258 F 3.1790568 -2.7208898 -3.9506613 F 0.7956608 -2.3604616 -2.8341852 F 0.3501112 2.4982386 -2.8346790 F -1.4960437 2.9453681 -4.7104532 F -3.3488884 1.0296759 -5.3324163 F -3.3672554 -1.3309383 -3.9514135 F -1.5793188 -1.7985067 -2.0276306 N 4.0764789 -0.3996849 0.7249660 N 2.8537578 -2.2268460 0.4659595 N 1.5940213 2.5747074 2.1351966 N 2.7054210 1.2838711 3.5422812 P -2.0414442 0.0864422 0.7142923 P 1.3220224 -0.1535960 1.4914689 Pd 0.0607749 0.0376892 -0.3521626 85 Prod-5, electronic energy = -2427.437549 a.u. C -0.4353353 4.8022778 14.2615718 C 0.5635003 3.8169932 14.2414882 H 1.6046410 4.0863468 14.0703947 C 0.2321764 2.4769363 14.4176387 H 1.0097935 1.7144548 14.3760956 C -1.0915693 2.1217799 14.6504749 H -1.3550093 1.0719317 14.7840245 C -2.0999423 3.0894771 14.7531238 C -1.7843629 4.4530638 14.5368811 C -2.8926584 5.4463975 14.7529949 C -3.2329803 5.7417132 16.0934401 C -4.3657012 6.5264451 16.3638357 H -4.6290015 6.7381638 17.4020118 C -5.1846309 6.9820051 15.3347112 H -6.0844981 7.5546122 15.5602956 C -4.8538790 6.6972816 14.0099053 H -5.4880370 7.0619334 13.2027186 C -3.7092276 5.9503578 13.7028761 C -3.4859779 2.6413035 15.1311444 H -3.6967534 1.6540456 14.7040968 H -4.2614709 3.3390953 14.8011052 H -3.5743961 2.5424701 16.2241855 C -2.4553202 5.1698915 17.2521525 H -2.8468866 4.1821683 17.5369058 H -2.5504368 5.8071204 18.1412096 H -1.3942802 5.0279748 17.0158321 C -3.0069101 4.0353496 11.6266082 C -1.8355949 3.5691162 11.0139541 H -1.0765131 4.2912105 10.7089676 C -1.6529405 2.2050276 10.7914689 H -0.7412511 1.8460419 10.3136333 C -2.6487743 1.2990840 11.1671829 H -2.5115971 0.2328793 10.9865677 C -3.8282860 1.7599017 11.7589512 H -4.6114633 1.0544124 12.0375364 C -4.0072422 3.1226450 11.9950648 H -4.9199694 3.4752391 12.4763063 C -4.5846897 6.4172244 10.9478396 C -5.5180251 5.5745858 10.3272859 H -5.4286000 4.4927815 10.4127137 C -6.5571319 6.1233203 9.5731591 H -7.2749816 5.4634182 9.0859907 C -6.6756441 7.5081619 9.4377291 H -7.4880198 7.9304004 8.8463761 C -5.7409732 8.3531349 10.0444425 H -5.8202052 9.4336207 9.9245588 C -4.6929699 7.8099665 10.7844374 H -3.9444072 8.4664107 11.2360679 C 1.7624761 6.6405393 13.5033000 C 3.9273425 7.4710402 13.2868188 H 4.6267650 7.0726172 14.0384056 H 4.3052282 8.4375253 12.9320088 C 3.6530449 6.4794898 12.1578424 H 3.5157501 6.9805331 11.1851466 H 4.4287089 5.7124542 12.0536564 C 2.3368244 8.7250988 14.8149476 H 1.3123536 9.0974392 14.6977731 H 3.0186440 9.5449899 14.5613769 H 2.5175922 8.4438558 15.8627649 C 1.6794620 5.0793213 11.5489705 H 0.8060310 4.5704234 11.9637801 H 2.3710435 4.3217319 11.1616663 H 1.3587918 5.7362735 10.7226897 C -0.2356345 7.3350926 15.4698291 C -0.1008737 7.7747957 17.7456906 H 0.7333855 8.3965854 18.1039212 H -0.4270507 7.1259262 18.5677193 C -1.2430198 8.5975294 17.1294515 H -2.2399319 8.2664397 17.4555118 H -1.1535161 9.6751461 17.3132065 C 1.3969860 5.9612339 16.8038668 H 1.0269470 5.1527701 17.4501965 H 2.2658245 6.4277304 17.2909010 H 1.6998683 5.5330994 15.8468498 C -2.0554377 8.9348481 14.7645617 H -1.8861820 8.5529266 13.7438996 H -1.9248989 10.0247827 14.7856280 H -3.0775972 8.6764793 15.0727059 N 2.5896851 7.6343472 13.8933095 N 2.3702442 5.8639597 12.5674300 N -1.1126719 8.3168074 15.6835100 N 0.3581067 6.9527189 16.6045779 P -3.1886884 5.8125321 11.9388242 P -0.0452746 6.5369002 13.7867874 Pd -1.2535278 7.0372589 12.0683908