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Goodvibes_output_B_Me_RMe_R_TS.xyz
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Goodvibes_output_B_Me_RMe_R_TS.xyz
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B_Me_RMe_R_286_TS Eopt -2854.463100
C 3.895966 0.821225 -1.386013
C 2.549444 1.136544 -1.094685
N 1.531054 1.075798 -1.923867
H 2.313173 1.434726 -0.079016
H 4.189419 0.535845 -2.392007
C 0.125171 1.305453 -1.506002
C 1.655706 0.797264 -3.372024
C -0.521024 1.804756 -2.815655
C -0.546572 0.003683 -0.884835
H 0.140660 2.075490 -0.730599
C 0.283018 1.160632 -3.967037
H 1.910486 -0.256902 -3.518483
H 2.468278 1.411127 -3.771091
H -0.440470 2.896288 -2.854165
H -1.577335 1.544487 -2.878595
C 0.441193 -0.596816 0.137532
C 0.671574 0.042495 1.362679
C 1.219168 -1.708896 -0.194363
C 1.679947 -0.404764 2.217137
H 0.078713 0.904252 1.653763
C 2.208495 -2.170381 0.677500
H 1.058287 -2.206314 -1.142355
C 2.448641 -1.521255 1.886595
H 3.221380 -1.875340 2.559735
C -1.869791 0.359201 -0.167865
C -2.451471 -0.616851 0.652039
C -2.530284 1.587009 -0.292268
C -3.673042 -0.394242 1.285582
H -1.943751 -1.561310 0.811562
C -3.746115 1.815986 0.357848
H -2.117904 2.396983 -0.879652
C -4.332740 0.825198 1.142039
H -5.274041 1.005718 1.647076
O -0.727881 -0.898095 -1.955310
Si -1.922525 -1.981190 -2.539992
C -1.105536 -2.650270 -4.097159
H -0.150179 -3.140518 -3.876112
H -1.753444 -3.400031 -4.567262
H -0.920228 -1.870583 -4.844636
C -2.249131 -3.409837 -1.354137
H -1.329786 -3.777400 -0.882896
H -2.970239 -3.174756 -0.566059
H -2.667537 -4.246318 -1.928689
C 4.825048 0.843414 -0.377029
H 4.473855 1.037486 0.635569
C 5.087444 3.473855 -0.187956
O 4.007263 3.899272 -0.400916
H -0.215050 0.260645 -4.325260
H 0.387813 1.846275 -4.811144
C 6.397936 4.127251 0.139044
H 7.147016 3.818762 -0.597069
H 6.293156 5.218163 0.144097
H 6.733986 3.775349 1.120235
C 6.219626 0.329272 -0.520288
H 6.235042 -0.720995 -0.191925
H 6.569504 0.357146 -1.556292
H 6.925732 0.869992 0.116666
C -3.514533 -1.070746 -2.962989
H -3.345159 -0.247847 -3.667488
H -4.210547 -1.768658 -3.445606
H -4.022084 -0.665055 -2.082216
C -4.450773 3.136523 0.152110
C -4.270323 -1.511852 2.106816
C 2.049456 0.420006 3.422842
C 3.116165 -3.298071 0.251605
F 0.997746 1.085136 3.929306
F 2.599074 -0.317702 4.399415
F 2.974961 1.356924 3.057820
F 3.547388 -4.019008 1.300069
F 4.218290 -2.800139 -0.372289
F 2.513086 -4.130167 -0.616621
F -4.690764 -2.519682 1.304588
F -5.323097 -1.101362 2.831863
F -3.356698 -2.036565 2.949684
F -3.562345 4.146222 0.012141
F -5.259938 3.434691 1.183274
F -5.204571 3.113345 -0.966996
77
B_Me_RMe_R_408_TS Eopt -2854.458606
C 3.539117 -2.176028 2.159705
C 2.168594 -1.993134 1.842934
N 1.429338 -0.997289 2.277029
H 1.657057 -2.691948 1.192787
H 4.025585 -1.441622 2.793388
C -0.017754 -0.852371 1.951351
C 1.904515 0.026471 3.248335
C -0.512519 0.038225 3.107969
C -0.317314 -0.389295 0.448132
H -0.457419 -1.850946 2.001430
C 0.685875 0.925868 3.483321
H 2.763612 0.562231 2.835722
H 2.218651 -0.492900 4.160052
H -0.781823 -0.608206 3.950277
H -1.399900 0.615640 2.856730
C -1.849443 -0.564758 0.302899
C -2.796419 0.365769 0.757401
C -2.329955 -1.771484 -0.215684
C -4.165227 0.115364 0.642964
H -2.495475 1.308413 1.196666
C -3.698015 -2.018899 -0.335382
H -1.629233 -2.531652 -0.532430
C -4.630002 -1.075031 0.086408
H -5.692366 -1.259610 -0.016416
C 0.242968 1.010222 0.098926
C -0.512794 2.092510 -0.367221
C 1.633587 1.181751 0.161047
C 0.094363 3.309621 -0.695464
H -1.581607 2.010748 -0.506227
C 2.237345 2.396454 -0.154058
H 2.265547 0.348676 0.432807
C 1.470960 3.481174 -0.578126
H 1.933374 4.430407 -0.820910
O 0.367437 -1.354441 -0.336975
Si 0.654357 -1.511947 -2.034286
C 2.487485 -1.199931 -2.336094
H 3.117067 -1.890150 -1.761836
H 2.713550 -1.373435 -3.395755
H 2.799460 -0.177416 -2.100936
C 0.264387 -3.311384 -2.423507
H 0.761701 -3.998819 -1.728446
H -0.808760 -3.529596 -2.403395
H 0.624182 -3.557121 -3.430362
C 4.287391 -3.229184 1.701821
H 5.314108 -3.278097 2.056705
C 5.958641 -2.094547 -0.392873
O 5.854199 -2.897772 -1.256336
H 0.734781 1.808005 2.840554
H 0.636959 1.270412 4.518772
C 6.684837 -0.777111 -0.344159
H 5.942159 0.026890 -0.301242
H 7.287748 -0.723430 0.566931
H 7.316647 -0.654780 -1.231218
C 3.850790 -4.388232 0.874609
H 4.002285 -5.315106 1.444190
H 2.807335 -4.346793 0.555373
H 4.485309 -4.464675 -0.016963
C -0.409414 -0.354964 -3.066114
H -0.163191 0.701742 -2.923737
H -0.241147 -0.587556 -4.125517
H -1.479311 -0.487080 -2.874134
C 3.738504 2.479863 -0.082061
C -0.766004 4.422822 -1.250146
C -5.135196 1.141113 1.181383
C -4.130336 -3.343458 -0.916936
F -4.705502 2.395843 0.923133
F -6.359968 1.000174 0.648228
F -5.254120 1.031956 2.522667
F -3.502469 -3.578911 -2.094660
F -5.453175 -3.394179 -1.137350
F -3.804830 -4.361605 -0.091612
F -1.959650 4.471712 -0.624125
F -1.008228 4.228519 -2.562830
F -0.172409 5.622224 -1.114482
F 4.210940 1.882128 1.048963
F 4.191985 3.737771 -0.100590
F 4.318518 1.815397 -1.116657
77
B_Me_RMe_R_412_TS Eopt -2854.460389
C -3.544593 1.482174 -2.422625
C -2.209181 1.077215 -2.192318
N -1.211539 1.887922 -1.909235
H -1.951767 0.026557 -2.264568
H -3.787811 2.534935 -2.332660
C 0.201677 1.443768 -1.748416
C -1.356483 3.363646 -1.863103
C 0.983841 2.712685 -2.155864
C 0.522999 0.904783 -0.296278
H 0.360494 0.622438 -2.451777
C 0.077429 3.907327 -1.801442
H -1.958628 3.640190 -0.992658
H -1.883837 3.682490 -2.767378
H 1.173168 2.680520 -3.234392
H 1.946945 2.782862 -1.651057
C -0.517221 -0.176613 0.074688
C -1.520373 0.083387 1.012970
C -0.493116 -1.426081 -0.556580
C -2.467288 -0.894776 1.323969
H -1.558504 1.049104 1.499353
C -1.461510 -2.389000 -0.266055
H 0.288182 -1.667517 -1.271059
C -2.449175 -2.134118 0.684014
H -3.187586 -2.891514 0.922905
C 1.926616 0.250435 -0.251419
C 2.847970 0.268438 -1.304619
C 2.290573 -0.419961 0.924348
C 4.103439 -0.332179 -1.169759
H 2.624100 0.746362 -2.249279
C 3.550190 -0.998728 1.065975
H 1.581991 -0.502850 1.740310
C 4.470271 -0.957407 0.019020
H 5.448000 -1.411786 0.125284
O 0.392630 2.001492 0.579953
Si 1.240477 2.771844 1.854803
C 1.334073 1.717053 3.414786
H 2.174726 1.017711 3.427159
H 1.464621 2.386877 4.274529
H 0.411637 1.151308 3.592193
C 2.957775 3.308090 1.300469
H 3.433433 3.880654 2.106882
H 3.614968 2.462148 1.074647
H 2.926049 3.960341 0.419790
C -4.568337 0.612290 -2.706932
H -5.526290 1.068250 -2.946438
C -5.735229 0.870638 -0.252511
O -5.107027 1.686574 0.321760
H 0.296586 4.269293 -0.798070
H 0.215722 4.738121 -2.497445
C -6.984000 0.110717 0.090367
H -7.340627 0.395111 1.086558
H -7.748481 0.320227 -0.664602
H -6.765418 -0.960695 0.062030
C -4.495532 -0.862692 -2.944762
H -4.556708 -1.052233 -4.026482
H -3.591645 -1.346608 -2.570001
H -5.361082 -1.365232 -2.500814
C 0.147850 4.264062 2.201521
H -0.868552 3.962377 2.480573
H 0.557456 4.839308 3.040760
H 0.073337 4.947481 1.348290
C 3.905722 -1.639253 2.386522
C 5.039919 -0.346872 -2.355274
C -3.519254 -0.640170 2.375698
C -1.488275 -3.670090 -1.061709
F -4.748962 -1.009862 1.919882
F -3.288350 -1.355774 3.489532
F -3.591635 0.656963 2.721712
F -0.250845 -4.088494 -1.380516
F -2.153870 -3.472814 -2.234006
F -2.117424 -4.659875 -0.408699
F 4.767919 -1.386243 -3.172419
F 6.324284 -0.452009 -1.973796
F 4.912788 0.780220 -3.091257
F 5.017488 -2.387285 2.303072
F 2.902119 -2.423064 2.832000
F 4.117614 -0.693387 3.333722
77
B_Me_RMe_R_63_TS Eopt -2854.462222
C -2.144906 3.240105 -0.409183
C -1.580687 2.018601 -0.832631
N -0.525651 1.821566 -1.596755
H -2.073654 1.118827 -0.489210
H -1.733675 4.191760 -0.731668
C -0.084152 0.465846 -2.073937
C 0.239394 2.903067 -2.260316
C 0.921231 0.792084 -3.204027
C 0.526179 -0.525046 -0.987512
H -0.965378 -0.021020 -2.498388
C 0.659635 2.259213 -3.582045
H 1.093454 3.169671 -1.627007
H -0.392636 3.783718 -2.385248
H 0.792345 0.113239 -4.048021
H 1.944976 0.671255 -2.843319
C 1.757098 0.132399 -0.332191
C 1.621059 1.241944 0.510267
C 3.044601 -0.335724 -0.611020
C 2.744737 1.896000 1.016756
H 0.640860 1.609302 0.791592
C 4.166149 0.299952 -0.071981
H 3.167203 -1.193254 -1.260190
C 4.027184 1.429666 0.732392
H 4.898883 1.936205 1.128927
C -0.495915 -0.981277 0.079574
C -0.072938 -1.326934 1.371568
C -1.852662 -1.142146 -0.221742
C -0.979297 -1.781828 2.329904
H 0.971933 -1.238768 1.642966
C -2.767940 -1.548970 0.752281
H -2.231849 -0.940628 -1.217114
C -2.340329 -1.874634 2.036620
H -3.048018 -2.190674 2.794049
O 0.965887 -1.621409 -1.756282
Si 0.477283 -3.209906 -2.155407
C 1.863415 -3.768210 -3.289424
H 2.830578 -3.767435 -2.773951
H 1.682711 -4.789244 -3.646420
H 1.953209 -3.121512 -4.169475
C 0.375076 -4.308974 -0.631642
H 1.295237 -4.263225 -0.037940
H -0.464618 -4.064156 0.026471
H 0.246492 -5.351534 -0.949403
C -3.286405 3.210466 0.364066
H -3.591114 2.254062 0.786850
C -4.894383 2.325033 -1.364948
O -4.276331 1.784318 -2.209334
H 1.539122 2.744759 -4.011845
H -0.157828 2.339398 -4.306693
C -6.356436 2.436779 -1.065208
H -6.607439 3.442135 -0.720055
H -6.944739 2.171580 -1.950899
H -6.572109 1.728910 -0.255581
C -3.928477 4.433763 0.938154
H -3.557258 4.589687 1.961727
H -3.698431 5.332688 0.359187
H -5.014584 4.328295 1.018520
C -1.165515 -3.200773 -3.086181
H -1.164221 -2.482057 -3.914854
H -1.329264 -4.192228 -3.527516
H -2.032010 -2.991968 -2.449372
C -4.232126 -1.511116 0.408109
C -0.473787 -2.214343 3.688462
C 2.534565 3.167107 1.798084
C 5.537070 -0.275266 -0.343364
F 2.191485 4.180910 0.958925
F 1.521017 3.042428 2.683008
F 3.631441 3.548832 2.467799
F 5.621575 -0.760351 -1.600350
F 5.808262 -1.294222 0.497658
F 6.503183 0.649630 -0.189403
F -0.130453 -3.517156 3.678433
F -1.415799 -2.047290 4.636901
F 0.615526 -1.509421 4.052852
F -4.990176 -2.198270 1.269412
F -4.469884 -1.970209 -0.835424
F -4.682360 -0.210884 0.427798
77
B_Me_RMe_R_71_TS Eopt -2854.465053
C -4.052201 -1.028489 -0.917373
C -2.666411 -1.307400 -0.856314
N -1.763303 -0.943696 -1.739872
H -2.270173 -1.827306 0.009724
H -4.466347 -0.486256 -1.762293
C -0.291185 -1.139054 -1.552479
C -2.062457 -0.304363 -3.040697
C 0.308996 -0.651988 -2.889164
C 0.252505 -0.459407 -0.222163
H -0.133510 -2.212892 -1.422825
C -0.853868 -0.691038 -3.893200
H -2.134217 0.780950 -2.899118
H -3.012259 -0.675722 -3.429549
H 1.149616 -1.276508 -3.196219
H 0.683081 0.369708 -2.795879
C 1.793921 -0.478687 -0.218544
C 2.540854 0.555663 0.353671
C 2.483406 -1.611932 -0.673243
C 3.931037 0.464738 0.460063
H 2.049734 1.440844 0.738928
C 3.871222 -1.695647 -0.577840
H 1.949642 -2.456278 -1.093820
C 4.608495 -0.656059 -0.010181
H 5.687198 -0.722172 0.066785
C -0.357531 0.952986 -0.086010
C -1.457162 1.143367 0.755610
C 0.084127 2.050071 -0.840703
C -2.114549 2.372266 0.824554
H -1.806532 0.321972 1.365804
C -0.568468 3.282983 -0.763755
H 0.961612 1.973747 -1.472335
C -1.678175 3.454036 0.063991
H -2.179129 4.412961 0.123402
O -0.245076 -1.294119 0.816914
Si 0.256443 -1.724040 2.404331
C -1.382315 -2.222870 3.190004
H -1.882239 -3.011554 2.614185
H -1.218451 -2.616764 4.200255
H -2.069863 -1.373117 3.283386
C 1.405796 -3.210170 2.333514
H 0.931764 -4.050026 1.811468
H 2.360142 -3.006045 1.838381
H 1.632031 -3.548216 3.352731
C -4.874961 -1.413625 0.109784
H -4.418261 -1.869859 0.986513
C -5.043215 -3.963842 -0.494338
O -3.965340 -4.272114 -0.863551
H -0.709006 -0.008570 -4.733930
H -0.989255 -1.700596 -4.295586
C -6.332074 -4.721212 -0.361085
H -7.106149 -4.217347 -0.948685
H -6.207269 -5.755571 -0.700999
H -6.649305 -4.703148 0.686918
C -6.297955 -0.979841 0.244318
H -6.325357 -0.084220 0.882545
H -6.745107 -0.715749 -0.718452
H -6.915606 -1.737256 0.735748
C 1.008383 -0.284767 3.356214
H 0.378442 0.611156 3.311780
H 1.082373 -0.572378 4.413093
H 2.015124 -0.009917 3.027734
C -0.099230 4.414858 -1.647732
C -3.348845 2.470580 1.684987
C 4.668253 1.571701 1.174431
C 4.555656 -2.971330 -1.004463
F 4.465609 1.483894 2.509931
F 5.992634 1.520453 0.956188
F 4.223792 2.784910 0.786345
F 4.497246 -3.894383 -0.018250
F 5.850442 -2.772178 -1.301705
F 3.954394 -3.510837 -2.088260
F -4.403509 1.860770 1.074671
F -3.705884 3.739699 1.928196
F -3.178116 1.843456 2.868216
F -0.626530 4.295094 -2.888778
F 1.241872 4.408112 -1.784413
F -0.467369 5.613150 -1.164283
77
B_Me_RMe_R_801_TS Eopt -2854.465514
C -4.399508 -0.929274 -0.495817
C -3.015674 -1.221799 -0.525779
N -2.147018 -0.724798 -1.379808
H -2.602957 -1.899537 0.212209
H -4.826072 -0.243245 -1.221858
C -0.702598 -1.072769 -1.366273
C -2.521632 0.154973 -2.514333
C -0.250186 -0.718113 -2.797357
C 0.055527 -0.394396 -0.151476
H -0.641494 -2.146631 -1.180931
C -1.226046 0.360475 -3.316390
H -2.937113 1.090752 -2.128639
H -3.296793 -0.353734 -3.096794
H -0.317849 -1.618487 -3.416216
H 0.789276 -0.387514 -2.831785
C 1.554690 -0.757965 -0.174609
C 2.475137 0.057356 0.492662
C 2.024671 -1.954346 -0.734596
C 3.815832 -0.314068 0.610923
H 2.154028 0.992777 0.935795
C 3.368344 -2.314191 -0.634247
H 1.361218 -2.629618 -1.260807
C 4.275447 -1.499167 0.044369
H 5.318454 -1.781100 0.124865
C -0.185299 1.126540 -0.167232
C 0.542299 1.981578 -1.005595
C -1.196629 1.680781 0.620170
C 0.248286 3.344166 -1.065643
H 1.353129 1.597484 -1.615272
C -1.468495 3.050474 0.581203
H -1.770345 1.041840 1.279334
C -0.755620 3.893312 -0.267119
H -0.969661 4.954563 -0.302263
O -0.568465 -0.971274 0.988744
Si -0.115872 -1.305086 2.611143
C -1.771830 -1.834438 3.338153
H -2.170442 -2.720316 2.828086
H -1.659005 -2.096089 4.396925
H -2.520169 -1.035154 3.278749
C 1.108020 -2.729674 2.699698
H 0.766650 -3.598149 2.124741
H 2.106330 -2.459559 2.342406
H 1.212493 -3.050614 3.744014
C -5.218423 -1.543980 0.419542
H -4.752810 -2.149435 1.195746
C -5.313523 -3.866375 -0.698478
O -4.243506 -4.066565 -1.152617
H -0.831226 1.364991 -3.156424
H -1.407143 0.250923 -4.388178
C -6.585588 -4.660656 -0.681617
H -6.452829 -5.606960 -1.218021
H -6.874475 -4.851974 0.357173
H -7.383138 -4.069801 -1.143414
C -6.659476 -1.194398 0.614469
H -6.746685 -0.483752 1.449454
H -7.094784 -0.722370 -0.271062
H -7.259986 -2.066854 0.889147
C 0.536910 0.213063 3.513673
H -0.098909 1.094470 3.373662
H 0.552605 -0.005375 4.589534
H 1.561323 0.476989 3.231748
C -2.558708 3.576804 1.480206
C 0.978226 4.192471 -2.077768
C 4.736367 0.596417 1.387686
C 3.823785 -3.637768 -1.202518
F 4.310034 0.716033 2.668160
F 5.998789 0.140254 1.414466
F 4.748414 1.837849 0.860878
F 3.673868 -4.628663 -0.298258
F 5.119562 -3.604978 -1.559473
F 3.098653 -3.979034 -2.291148
F 0.473069 3.970317 -3.317797
F 2.289281 3.885211 -2.126774
F 0.861347 5.504949 -1.820459
F -2.306921 3.272356 2.772522
F -3.749920 3.005999 1.171850
F -2.705104 4.907349 1.385621
77
B_Me_RMe_R_802_TS Eopt -2854.464286
C -2.436159 3.125629 -0.303572
C -1.814501 1.965123 -0.809037
N -0.667191 1.885048 -1.451906
H -2.334538 1.027592 -0.661860
H -2.009154 4.107855 -0.483954
C -0.152323 0.627066 -2.070779
C 0.151798 3.076479 -1.799908
C 0.823398 1.157499 -3.140254
C 0.489797 -0.433099 -1.066953
H -0.989889 0.121627 -2.552640
C 1.318986 2.523195 -2.628557
H 0.472746 3.580191 -0.883276
H -0.478108 3.762886 -2.376808
H 0.275515 1.281906 -4.080072
H 1.630450 0.448571 -3.325567
C 1.684779 0.217612 -0.348764
C 1.492986 1.198458 0.633530
C 2.993111 -0.093988 -0.721707
C 2.578051 1.869762 1.196404
H 0.494769 1.450158 0.974446
C 4.080758 0.547087 -0.122504
H 3.168814 -0.834982 -1.490920
C 3.884497 1.543953 0.830078
H 4.728274 2.052339 1.280276
C -0.554853 -0.992561 -0.071073
C -0.198993 -1.347672 1.235272
C -1.874083 -1.245515 -0.471656
C -1.130359 -1.908483 2.113157
H 0.815087 -1.194643 1.584655
C -2.823884 -1.725919 0.430667
H -2.192375 -1.062772 -1.492151
C -2.459248 -2.072801 1.731576
H -3.190186 -2.465165 2.428204
O 0.914954 -1.451003 -1.943653
Si 1.222396 -3.137559 -1.844703
C 2.248915 -3.434624 -3.387727
H 3.203854 -2.897288 -3.358083
H 2.477406 -4.501448 -3.498478
H 1.713867 -3.116481 -4.289632
C 2.184187 -3.603136 -0.291380
H 3.112000 -3.031290 -0.178269
H 1.602200 -3.497725 0.630634
H 2.467684 -4.661083 -0.367176
C -3.640461 3.004136 0.356183
H -3.965359 2.004896 0.642349
C -5.085680 2.268787 -1.595224
O -4.384379 1.863444 -2.450126
H 2.207680 2.410527 -2.004781
H 1.575449 3.198083 -3.448624
C -6.567903 2.266150 -1.385524
H -7.083624 2.072513 -2.332849
H -6.789431 1.460437 -0.674804
H -6.900599 3.210586 -0.949221
C -4.354164 4.152939 0.994848
H -4.089706 4.195280 2.061709
H -4.081466 5.111477 0.544405
H -5.441239 4.034819 0.953079
C -0.392591 -4.100634 -1.935345
H -1.000733 -3.789468 -2.792710
H -0.172095 -5.167788 -2.064439
H -1.002350 -4.002877 -1.031362
C -4.266154 -1.747448 0.000398
C -0.649987 -2.353026 3.475038
C 2.292782 3.000990 2.150720
C 5.468696 0.113582 -0.529690
F 1.365466 2.653118 3.067499
F 3.389168 3.419394 2.798038
F 1.783987 4.067894 1.473536
F 6.424622 0.853716 0.056213
F 5.628804 0.206472 -1.867741
F 5.678004 -1.179251 -0.196499
F 0.070008 -1.382335 4.074308
F 0.152856 -3.432620 3.360784
F -1.670450 -2.678608 4.287405
F -4.772896 -0.466332 0.023167
F -5.040680 -2.485188 0.803980
F -4.415683 -2.184595 -1.262018
77
B_Me_RMe_R_805_TS Eopt -2854.464329
C -2.547539 3.024724 -0.106375
C -1.924017 1.903642 -0.697890
N -0.772350 1.884698 -1.336339
H -2.441206 0.955121 -0.626066
H -2.098040 4.010625 -0.181049
C -0.222331 0.676647 -2.019426
C 0.018389 3.113895 -1.617598
C 0.710538 1.291230 -3.081045
C 0.481338 -0.398198 -1.072734
H -1.049306 0.158793 -2.505942
C 1.176103 2.644337 -2.509975
H 0.352830 3.560100 -0.676523
H -0.638678 3.825262 -2.129743
H 0.137028 1.445657 -4.000935
H 1.534453 0.618639 -3.320029
C 1.668283 0.264853 -0.352529
C 1.464079 1.194425 0.675911
C 2.978401 0.015480 -0.764361
C 2.537311 1.878027 1.246731
H 0.465027 1.395119 1.047235
C 4.055936 0.667858 -0.159156
H 3.162790 -0.685011 -1.568745
C 3.845997 1.614643 0.840522
H 4.681302 2.132197 1.296025
C -0.520758 -1.033584 -0.080178
C -0.129681 -1.419676 1.207550
C -1.833412 -1.328517 -0.470939
C -1.022932 -2.050427 2.077064
H 0.882639 -1.237764 1.547867
C -2.747464 -1.883549 0.425215
H -2.174645 -1.125535 -1.480199
C -2.349269 -2.259564 1.707355
H -3.052515 -2.707916 2.398569
O 0.923959 -1.362070 -2.000371
Si 1.289819 -3.040025 -1.977175
C 2.312435 -3.234320 -3.539362
H 3.250021 -2.668399 -3.492475
H 2.574032 -4.287199 -3.699467
H 1.759914 -2.893903 -4.422419
C 2.282111 -3.537639 -0.453343
H 3.191405 -2.939735 -0.325180
H 1.706682 -3.489982 0.477481
H 2.600111 -4.581275 -0.575985
C -3.763704 2.865788 0.516648
H -4.128975 1.851288 0.669850
C -5.202079 2.444176 -1.586500
O -4.508718 1.897679 -2.367545
H 2.087582 2.529838 -1.920646
H 1.383833 3.370328 -3.299638
C -6.643995 2.850822 -1.591643
H -7.109797 2.594946 -2.550030
H -7.159143 2.337318 -0.772785
H -6.716294 3.927295 -1.407354
C -4.467669 3.956031 1.258511
H -4.250303 3.859857 2.332537
H -4.144082 4.950963 0.939815
H -5.555004 3.882549 1.158598
C -0.291447 -4.053724 -2.099106
H -0.916448 -3.727358 -2.938512
H -0.035005 -5.105934 -2.275812
H -0.897816 -4.016373 -1.188410
C -4.190398 -1.960625 0.002237
C -0.503326 -2.522699 3.414782
C 2.233926 2.954503 2.257011
C 5.449252 0.301059 -0.611196
F 1.343303 2.532037 3.178470
F 3.329520 3.386596 2.896420
F 1.668635 4.030080 1.639836
F 6.390200 1.057395 -0.021518
F 5.574690 0.444449 -1.948523
F 5.714484 -0.992974 -0.326795
F 0.187589 -1.545658 4.038031
F 0.339987 -3.564569 3.250421
F -1.496391 -2.917505 4.230376
F -4.733266 -0.700100 -0.011352
F -4.937005 -2.703020 0.829296
F -4.326167 -2.441691 -1.246770
77
B_Me_RMe_R_807_TS Eopt -2854.464336
C 3.600503 -2.122000 1.877637
C 2.195840 -2.055199 1.662465
N 1.384331 -1.198808 2.235757
H 1.721162 -2.725096 0.954777
H 4.076787 -1.329103 2.444778
C -0.077304 -1.106700 1.927938
C 1.750166 -0.283791 3.341695
C -0.647571 -0.269001 3.096168
C -0.335963 -0.561836 0.460737
H -0.459879 -2.129762 1.942155
C 0.461196 -0.226839 4.162884
H 2.015937 0.692780 2.921492
H 2.603595 -0.681828 3.891280
H -1.572906 -0.702942 3.479443
H -0.881610 0.743712 2.763723
C -1.847267 -0.372925 0.220301
C -2.294782 0.522901 -0.757996
C -2.801539 -1.175017 0.858665
C -3.648394 0.616733 -1.084634
H -1.588152 1.150300 -1.287955
C -4.156379 -1.069067 0.544067
H -2.513700 -1.903665 1.606683
C -4.591974 -0.172776 -0.431243
H -5.643807 -0.095306 -0.679397
C 0.472572 0.738678 0.259033
C 1.755697 0.678429 -0.293372
C -0.001446 1.987501 0.690138
C 2.546959 1.826525 -0.391392
H 2.139320 -0.266997 -0.656734
C 0.789317 3.132596 0.584576
H -1.006439 2.091549 1.082561
C 2.074069 3.060755 0.047250
H 2.684961 3.951108 -0.040125
O 0.170850 -1.590562 -0.378733
Si -0.194533 -2.159307 -1.964581
C 1.089936 -3.515073 -2.175351
H 0.946828 -4.315727 -1.438748
H 0.994718 -3.973195 -3.167262
H 2.111814 -3.132972 -2.085838
C -1.915982 -2.911723 -2.068719
H -2.107579 -3.620643 -1.255218
H -2.718673 -2.168854 -2.066570
H -1.994080 -3.471180 -3.009982
C 4.391311 -3.114128 1.367928
H 5.449300 -3.058283 1.614798
C 5.270483 -1.892612 -1.099516
O 4.270725 -1.901651 -1.735816
H 0.412451 0.669530 4.785515
H 0.404147 -1.099310 4.822099
C 6.623226 -1.307695 -1.403623
H 7.409249 -2.023551 -1.149448
H 6.686781 -1.017142 -2.458381
H 6.747836 -0.424356 -0.768622
C 3.964984 -4.357928 0.659806
H 3.966115 -5.191088 1.377990
H 2.970826 -4.298069 0.212510
H 4.681127 -4.619435 -0.123755
C 0.032593 -0.805300 -3.252678
H 0.992167 -0.286967 -3.147181
H 0.019780 -1.263103 -4.250239
H -0.767537 -0.057637 -3.238099
C 0.263385 4.444084 1.120390
C 3.942413 1.689139 -0.941416
C -4.065022 1.613292 -2.140700
C -5.137123 -1.996309 1.222125
F -3.219366 1.569001 -3.196772
F -5.307437 1.375333 -2.593044
F -4.032124 2.872638 -1.660161
F -5.163854 -3.199885 0.611619
F -6.385854 -1.500979 1.207152
F -4.787586 -2.213196 2.510766
F 4.721326 0.965861 -0.080189
F 4.547353 2.871496 -1.123656
F 3.957512 1.023208 -2.113702
F 0.492665 4.539380 2.450199
F -1.067594 4.550698 0.937146
F 0.855690 5.496286 0.530085
77
B_Me_RMe_R_808_TS Eopt -2854.462960
C -1.320878 2.799077 -2.617685
C -1.145827 1.405904 -2.426639
N -0.029436 0.751563 -2.662093
H -1.964404 0.814300 -2.033305
H -0.475326 3.384538 -2.962934
C 0.158518 -0.710890 -2.433406
C 1.163942 1.388086 -3.286627
C 1.365716 -1.038465 -3.332737
C 0.338455 -1.135520 -0.902493
H -0.729224 -1.227161 -2.798139
C 2.191540 0.257910 -3.429467
H 1.509583 2.210340 -2.653834
H 0.855571 1.797037 -4.254712
H 0.995297 -1.326106 -4.322224
H 1.931388 -1.882352 -2.938517
C 1.502109 -0.331152 -0.293916
C 1.355552 1.024423 0.026703
C 2.758541 -0.915212 -0.120473
C 2.441570 1.777354 0.474235
H 0.389297 1.507043 -0.057549
C 3.835464 -0.168736 0.364775
H 2.901865 -1.958818 -0.369415
C 3.692447 1.186980 0.654336
H 4.533345 1.766113 1.015818
C -0.978652 -0.961896 -0.106474
C -0.974686 -0.567977 1.237077
C -2.211744 -1.313369 -0.673959
C -2.158500 -0.493769 1.973517
H -0.044133 -0.321556 1.732657
C -3.398036 -1.210719 0.053721
H -2.273085 -1.699518 -1.685479
C -3.383073 -0.798545 1.385425
H -4.302691 -0.731578 1.954312
O 0.661211 -2.502596 -1.004848
Si 0.569001 -3.881373 0.018255
C 1.680323 -5.097531 -0.881189
H 2.716425 -4.744534 -0.939304
H 1.692630 -6.063429 -0.362108
H 1.329620 -5.277690 -1.903707
C 1.216274 -3.520276 1.751278
H 2.251570 -3.162081 1.752643
H 0.603617 -2.796345 2.299803
H 1.198046 -4.453575 2.329034
C -2.478039 3.463297 -2.300642
H -2.476260 4.537303 -2.476804
C -1.680291 3.949767 0.322229
O -1.596902 2.856595 0.767285
H 2.931913 0.313391 -2.629546
H 2.726823 0.330951 -4.379100
C -1.246288 5.284798 0.855880
H -1.080996 5.226059 1.937421
H -0.302593 5.534725 0.357242
H -1.980372 6.055460 0.610736
C -3.805668 2.886159 -1.932478
H -4.469919 2.963887 -2.805982
H -3.784747 1.839829 -1.623518
H -4.274202 3.475012 -1.138143
C -1.193349 -4.536721 0.098515
H -1.635296 -4.643994 -0.898743
H -1.184497 -5.533318 0.557899
H -1.858698 -3.908828 0.699483
C -4.701788 -1.477156 -0.655073
C -2.090809 -0.014823 3.404430
C 2.215947 3.241599 0.742468
C 5.165069 -0.865298 0.531542
F 1.327379 3.441998 1.740749
F 3.342352 3.895816 1.049991
F 1.676726 3.848949 -0.361578
F 5.016300 -2.018247 1.220027
F 6.057901 -0.101565 1.183240
F 5.692182 -1.186934 -0.669834
F -1.972365 1.329907 3.456099
F -1.017546 -0.534494 4.037132
F -3.191263 -0.354726 4.098162
F -5.041105 -0.405393 -1.425407
F -5.713079 -1.694492 0.197580
F -4.609483 -2.534443 -1.485233
77
B_Me_RMe_R_809_TS Eopt -2854.464714
C 3.578607 -2.161919 1.978128
C 2.179802 -2.071394 1.744211
N 1.404779 -1.136103 2.241855
H 1.681924 -2.789387 1.103847
H 4.060791 -1.367370 2.537854
C -0.053406 -1.037044 1.960295
C 1.878292 -0.103677 3.200583
C -0.571981 -0.173337 3.128353
C -0.330871 -0.543654 0.476699
H -0.452345 -2.052067 2.002941
C 0.621056 0.670753 3.627528
H 2.621974 0.530851 2.709412
H 2.360053 -0.616717 4.038564
H -0.923524 -0.838770 3.923147
H -1.421418 0.445869 2.836025
C -1.844153 -0.365179 0.239611
C -2.292780 0.481875 -0.780301
C -2.798805 -1.126095 0.927287
C -3.647322 0.562366 -1.107212
H -1.585903 1.080932 -1.342099
C -4.154125 -1.033886 0.610271
H -2.512229 -1.806650 1.720026
C -4.590145 -0.190330 -0.411363
H -5.642492 -0.123866 -0.660591
C 0.469602 0.746273 0.213477
C 0.006000 1.996026 0.643987
C 1.733671 0.678238 -0.379918
C 0.794596 3.139037 0.507580
H -0.979187 2.094727 1.086975
C 2.516387 1.827370 -0.523238
H 2.109102 -0.274239 -0.733347
C 2.058080 3.065307 -0.076944
H 2.666798 3.954654 -0.186154
O 0.170998 -1.605947 -0.322768
Si -0.215292 -2.256066 -1.871073
C 1.071564 -3.616981 -2.031357
H 0.934088 -4.386097 -1.260816
H 0.973079 -4.117046 -3.002444
H 2.092557 -3.228334 -1.961991
C -1.934765 -3.019038 -1.912274
H -2.111610 -3.686598 -1.061267
H -2.740608 -2.279964 -1.935801
H -2.024045 -3.625712 -2.822798
C 4.359771 -3.180388 1.505030
H 5.413797 -3.139473 1.771539
C 5.239865 -1.973872 -0.952409
O 4.238986 -1.951124 -1.586124
H 0.617295 1.668305 3.185860
H 0.590377 0.797808 4.712097
C 6.608478 -1.429191 -1.261047
H 6.731954 -1.303005 -2.342730
H 6.676863 -0.450755 -0.772107
H 7.386829 -2.076591 -0.851811
C 3.924074 -4.431011 0.815118
H 3.908021 -5.251167 1.547961
H 2.936382 -4.365884 0.354975
H 4.645453 -4.716393 0.044425
C -0.010998 -0.971155 -3.231870
H 0.945810 -0.441399 -3.164815
H -0.030656 -1.482123 -4.203173
H -0.816216 -0.229150 -3.249192
C 3.897523 1.685772 -1.107587
C 0.290881 4.433796 1.096917
C -4.063467 1.502693 -2.213678
C -5.138906 -1.921436 1.334606
F -3.235695 1.380335 -3.278015
F -5.316886 1.262437 -2.632797
F -3.999376 2.787310 -1.809077
F -5.197564 -3.142445 0.761992
F -6.379003 -1.403840 1.322587
F -4.773555 -2.104153 2.623372
F 0.423518 4.408420 2.447855
F -1.016528 4.620490 0.833519
F 0.970963 5.497891 0.641634
F 3.895355 0.937380 -2.228203
F 4.721895 1.047796 -0.221001
F 4.463400 2.867301 -1.392333
77
B_Me_RMe_R_810_TS Eopt -2854.461374
C -0.612932 2.746094 -2.841061
C -0.710691 1.369588 -2.504075
N 0.213979 0.463406 -2.718967
H -1.598872 1.018199 -1.991352
H 0.339084 3.128445 -3.193473
C 0.126736 -0.968558 -2.274442
C 1.427710 0.686985 -3.543015
C 1.265820 -1.662378 -3.059381
C 0.232901 -1.209614 -0.702439
H -0.838028 -1.351518 -2.612170
C 1.652690 -0.684318 -4.179411
H 2.252282 0.980161 -2.883508
H 1.245648 1.483613 -4.265026
H 0.942212 -2.631540 -3.441580
H 2.119779 -1.841863 -2.403591
C 1.493263 -0.496716 -0.170565
C 1.517507 0.891621 0.009331
C 2.660106 -1.221218 0.092649
C 2.690695 1.540674 0.398527
H 0.618677 1.480757 -0.127668
C 3.826940 -0.569634 0.500948
H 2.652361 -2.298008 -0.022732
C 3.856419 0.816388 0.645624
H 4.767652 1.319810 0.944816
C -1.030604 -0.775809 0.075598
C -0.935778 -0.424994 1.431662
C -2.307920 -0.839102 -0.488872
C -2.072491 -0.124892 2.179097
H 0.031640 -0.383772 1.916579
C -3.447717 -0.528428 0.258810
H -2.453541 -1.150043 -1.517152
C -3.340729 -0.164137 1.596364
H -4.223150 0.082111 2.175043
O 0.429018 -2.599587 -0.585257
Si -0.474384 -4.010600 -0.231117
C 0.811464 -5.355363 -0.473966
H 1.660178 -5.227622 0.207553
H 0.378224 -6.343255 -0.276584
H 1.202412 -5.365385 -1.497677
C -1.102260 -4.001101 1.541484
H -0.293222 -3.803036 2.253884
H -1.896339 -3.269304 1.719458
H -1.511163 -4.990629 1.782509
C -1.637652 3.633448 -2.656411
H -1.428033 4.667655 -2.922907
C -0.940376 4.254796 0.067791
O -1.070702 3.174358 0.537622
H 2.684983 -0.813808 -4.513379
H 0.999178 -0.798724 -5.050943
C -0.406471 5.534807 0.645759
H -1.091639 6.357770 0.425000
H -0.248668 5.434280 1.725187
H 0.546874 5.746033 0.149790
C -3.058913 3.348621 -2.299180
H -3.670424 3.445030 -3.208715
H -3.241064 2.356763 -1.881858
H -3.434431 4.098253 -1.596330
C -1.897701 -4.237434 -1.450189
H -1.572187 -4.123339 -2.491666
H -2.284753 -5.259840 -1.352111
H -2.742141 -3.562516 -1.275437
C -4.780172 -0.557402 -0.443715
C -1.938398 0.186288 3.652481
C 2.657086 3.038401 0.554693
C 5.051655 -1.395989 0.819928
F 2.114959 3.626686 -0.554580
F 1.879459 3.419091 1.592740
F 3.874531 3.568386 0.734668
F 5.197795 -2.405613 -0.064820
F 4.956381 -1.948897 2.045494
F 6.174066 -0.653114 0.790817
F -2.043454 -0.936790 4.390793
F -2.901348 1.034429 4.062951
F -0.743766 0.745111 3.931840
F -5.811976 -0.433399 0.400976
F -4.937449 -1.703069 -1.142168
F -4.863382 0.458066 -1.347446