36 1r, SCF energy in gas phase: -696.718236 a.u. C 0.010667 -0.278354 0.475769 C -0.385143 1.141498 0.134215 C -0.363800 1.564382 -1.204943 C -0.741254 2.073781 1.117090 C -0.700520 2.871633 -1.550516 H -0.072650 0.859757 -1.979040 C -1.077430 3.386147 0.774553 H -0.750571 1.774272 2.160905 C -1.060856 3.789409 -0.560152 H -0.681010 3.175567 -2.593516 H -1.349227 4.092528 1.554201 H -1.323106 4.808951 -0.827876 C 1.462701 -0.588768 0.178767 C 1.843057 -1.336886 -0.942378 C 2.468652 -0.090281 1.020390 C 3.190541 -1.586546 -1.214577 H 1.078629 -1.730876 -1.606360 C 3.814002 -0.338388 0.753130 H 2.188117 0.496794 1.890936 C 4.180288 -1.089113 -0.367220 H 3.464303 -2.171029 -2.088715 H 4.577881 0.052821 1.419560 H 5.228318 -1.284585 -0.575644 C -0.612063 -0.954774 1.683397 C -1.003071 -1.403397 0.296307 H -0.578794 -2.354315 -0.019109 C -2.409496 -1.158549 -0.231730 H -2.397907 -1.110540 -1.328212 C -3.374988 -2.223622 0.218082 H -3.474211 -2.345526 1.297470 C -4.082888 -3.010360 -0.592715 H -4.010240 -2.926126 -1.674922 H -4.763907 -3.764106 -0.208307 H 0.020044 -1.604089 2.281379 H -1.350704 -0.399995 2.255692 H -2.755359 -0.176377 0.116744 36 1r', SCF energy in gas phase: -696.717298 a.u. C -0.041911 -0.315670 0.346981 C -0.532943 1.098585 0.124478 C -0.459242 1.665574 -1.158445 C -1.033157 1.886503 1.168948 C -0.885563 2.971659 -1.391257 H -0.057366 1.075091 -1.977312 C -1.458845 3.197571 0.939794 H -1.086483 1.473609 2.171915 C -1.389494 3.744001 -0.341220 H -0.823744 3.388580 -2.392763 H -1.842233 3.790643 1.765609 H -1.721497 4.762473 -0.521324 C 1.449952 -0.473333 0.140330 C 1.978846 -1.074702 -1.008575 C 2.341700 0.026104 1.101763 C 3.360037 -1.180975 -1.191410 H 1.305543 -1.465764 -1.766409 C 3.720053 -0.078855 0.923628 H 1.945050 0.501192 1.995138 C 4.235140 -0.684332 -0.225760 H 3.749677 -1.652606 -2.089432 H 4.393661 0.310722 1.682030 H 5.309156 -0.768001 -0.365410 C -0.689185 -1.169932 1.420940 C -0.938360 -1.489379 -0.033179 H -0.409060 -2.359501 -0.415806 C -2.307211 -1.282720 -0.647741 H -2.757951 -0.363973 -0.248259 H -2.201018 -1.091902 -1.726773 C -3.277576 -2.422883 -0.457836 H -4.235430 -2.292554 -0.963252 C -3.075021 -3.535057 0.249564 H -2.146126 -3.721369 0.780181 H -3.841439 -4.300673 0.325798 H -0.045937 -1.828806 1.996444 H -1.518114 -0.750112 1.983609 33 Cp2ZrC4H8,SCF energy in gas phase: -590.938822 a.u. Zr -0.300118 0.099837 -0.153133 C 0.128985 2.539488 -0.968792 H -0.206986 2.837620 -1.954391 C 1.401393 2.005192 -0.652765 H 2.203255 1.826972 -1.355105 C 1.439962 1.737824 0.742121 H 2.286129 1.350498 1.291483 C 0.175897 2.106127 1.289165 H -0.105577 2.058059 2.333328 C -0.631978 2.605279 0.228339 H -1.642084 2.982075 0.320827 C -2.806759 -0.091058 0.133242 H -3.404625 0.798845 -0.013429 C -2.510971 -1.074263 -0.852084 H -2.814556 -1.048635 -1.890974 C -1.741587 -2.091090 -0.237803 H -1.338602 -2.964065 -0.732852 C -1.559632 -1.754098 1.127073 H -1.021585 -2.341494 1.859511 C -2.217026 -0.512695 1.361500 H -2.295276 -0.001324 2.311985 C 3.259990 -1.549397 1.254477 H 2.988706 -2.582423 1.502277 H 2.726352 -0.897629 1.956421 H 4.334686 -1.437727 1.436965 C 2.894188 -1.222768 -0.198231 H 3.211823 -0.198887 -0.434219 H 3.494233 -1.872021 -0.857480 C 1.415802 -1.415635 -0.516954 H 1.092190 -2.419171 -0.227888 C 0.864364 -0.960183 -1.807359 H 1.516578 -0.342497 -2.425626 H 0.304294 -1.678004 -2.407071 69 1rTS1, SCF energy in gas phase: -1287.658156 a.u. Zr -2.467491 0.133922 0.148765 C -2.387312 0.916144 2.585975 H -1.476882 1.376213 2.943303 C -2.725860 -0.463604 2.682785 H -2.101337 -1.243591 3.096348 C -4.011334 -0.642906 2.129457 H -4.537988 -1.584957 2.058175 C -4.482076 0.615921 1.668440 H -5.450612 0.816875 1.232432 C -3.478098 1.582064 1.967064 H -3.552123 2.645722 1.788289 C -1.232971 1.850148 -1.266154 H -0.305007 2.258088 -0.893615 C -1.368201 0.731468 -2.138843 H -0.563169 0.120188 -2.520679 C -2.738237 0.563453 -2.432756 H -3.151268 -0.202424 -3.075201 C -3.473785 1.558016 -1.736133 H -4.544623 1.706277 -1.774183 C -2.536351 2.363447 -1.026743 H -2.773015 3.238761 -0.437892 C -7.046614 -0.641804 -0.984908 H -7.208252 -0.573520 -2.066584 H -6.550672 0.279895 -0.667056 H -8.029066 -0.681540 -0.504937 C -6.210513 -1.879324 -0.634162 H -6.110135 -1.986094 0.451416 H -6.758758 -2.772134 -0.971468 C -4.854443 -1.907747 -1.292854 H -4.819503 -1.466963 -2.288769 C -3.755429 -2.532778 -0.834062 H -3.743944 -3.045355 0.123396 H -2.865748 -2.633380 -1.442770 C 3.676154 -0.286695 0.545911 C 3.943415 1.139177 0.117035 C 3.981479 1.457337 -1.250460 C 4.194761 2.162345 1.040246 C 4.246247 2.756641 -1.679337 H 3.807432 0.672528 -1.981444 C 4.462644 3.466067 0.614466 H 4.184716 1.936964 2.102569 C 4.486646 3.769204 -0.746487 H 4.266164 2.980026 -2.742615 H 4.655690 4.242980 1.349437 H 4.693735 4.782420 -1.079094 C 4.774729 -1.249153 0.146024 C 4.612916 -2.159461 -0.905934 C 6.007862 -1.219428 0.815626 C 5.649222 -3.020048 -1.277184 H 3.665648 -2.197207 -1.436453 C 7.043801 -2.077084 0.449710 H 6.150473 -0.514382 1.630394 C 6.867927 -2.982724 -0.600108 H 5.501504 -3.719476 -2.095695 H 7.989236 -2.040645 0.984295 H 7.673957 -3.652833 -0.885528 C 2.966133 -0.548212 1.863710 C 2.242382 -0.808246 0.566705 H 2.134002 -1.857985 0.300966 C 1.048094 0.045162 0.154329 H 0.998436 0.069235 -0.941189 C -0.251008 -0.489447 0.741934 H -0.190770 -0.508988 1.829809 C -0.928499 -1.629593 0.153996 H -0.595072 -1.956063 -0.832862 H -1.206573 -2.469991 0.790464 H 3.300462 -1.393924 2.457301 H 2.645077 0.309403 2.449274 H 1.225541 1.078953 0.475788 12 butene, SCF energy in gas phase: -157.229536 a.u. C -1.730031 -0.245337 -0.294362 H -1.930894 -1.167543 0.262419 H -1.530632 -0.522869 -1.334307 H -2.640722 0.362049 -0.272250 C -0.539705 0.519796 0.308565 H -0.365212 1.444105 -0.255226 H -0.798313 0.822928 1.333540 C 0.723489 -0.297368 0.338633 H 0.672773 -1.225894 0.910541 C 1.861953 0.018592 -0.279142 H 1.958625 0.931313 -0.863208 H 2.740138 -0.618189 -0.223676 57 1rIM1, SCF energy in gas phase: -1130.428523 a.u. Zr 3.083985 -0.237653 0.159408 C 3.705245 -0.540923 -2.321823 H 3.037563 -0.150513 -3.078528 C 3.696324 -1.861505 -1.805404 H 2.997811 -2.641599 -2.075752 C 4.734992 -1.976570 -0.851078 H 4.978116 -2.865227 -0.282242 C 5.393370 -0.718534 -0.763532 H 6.250532 -0.489098 -0.144168 C 4.755235 0.172758 -1.675896 H 5.048043 1.195766 -1.873470 C 2.060928 1.796872 1.306891 H 1.170710 2.240618 0.883153 C 2.096484 0.806854 2.326310 H 1.238285 0.346765 2.794874 C 3.450794 0.523754 2.626273 H 3.802427 -0.193950 3.357402 C 4.266204 1.334157 1.792944 H 5.347923 1.360781 1.792375 C 3.408205 2.121729 0.973271 H 3.725334 2.867138 0.255073 C -2.972637 -0.341831 -0.555337 C -3.118645 1.163919 -0.581415 C -3.170099 1.879070 0.626457 C -3.241861 1.880689 -1.778651 C -3.323597 3.264305 0.635665 H -3.094458 1.337970 1.565678 C -3.398471 3.269271 -1.773835 H -3.218516 1.347462 -2.724397 C -3.436680 3.967056 -0.567103 H -3.356714 3.796935 1.582309 H -3.493282 3.803140 -2.715653 H -3.557084 5.046689 -0.561417 C -4.173532 -1.050198 0.034878 C -4.146943 -1.597715 1.323831 C -5.365459 -1.137929 -0.700720 C -5.275950 -2.219106 1.863614 H -3.232983 -1.540131 1.908360 C -6.493550 -1.758725 -0.166908 H -5.402563 -0.712724 -1.700278 C -6.452811 -2.302582 1.119844 H -5.233303 -2.638148 2.865369 H -7.405520 -1.819643 -0.754712 H -7.330970 -2.787527 1.536811 C -2.236340 -1.035836 -1.688862 C -1.595089 -0.956393 -0.326345 H -1.598748 -1.886112 0.239451 C -0.347943 -0.112181 -0.095293 H -0.341238 0.217343 0.951598 C 0.936845 -0.870688 -0.416545 H 0.921378 -1.235062 -1.446292 C 1.491485 -1.833483 0.554935 H 1.039497 -1.843310 1.547507 H 1.725665 -2.840606 0.210271 H -2.622684 -1.991424 -2.030924 H -1.813072 -0.417822 -2.476688 H -0.420571 0.801001 -0.699047 57 1rTS2(1rFTS2), SCF energy in gas phase: -1130.413777 a.u. C 2.392772 -0.377101 0.333936 C 2.186449 1.120575 0.388939 C 2.371380 1.889548 -0.771632 C 1.857733 1.783889 1.578054 C 2.215708 3.275222 -0.747850 H 2.652443 1.394922 -1.697529 C 1.705175 3.172508 1.607166 H 1.723311 1.210875 2.490484 C 1.879486 3.923213 0.443590 H 2.360591 3.849985 -1.658371 H 1.454242 3.666629 2.541784 H 1.760193 5.002584 0.464798 C 3.828484 -0.776750 0.063340 C 4.251049 -1.207118 -1.200580 C 4.780278 -0.684041 1.089923 C 5.587886 -1.539813 -1.433703 H 3.528820 -1.286748 -2.008467 C 6.114559 -1.016285 0.861344 H 4.466424 -0.347733 2.074642 C 6.523676 -1.446227 -0.403739 H 5.895409 -1.873271 -2.421026 H 6.835768 -0.941445 1.670596 H 7.562770 -1.707194 -0.582932 C 1.578949 -1.276970 1.238118 C 1.293488 -1.262441 -0.246784 H 1.660494 -2.127817 -0.792296 C 0.018845 -0.694620 -0.851166 H 0.184915 0.227605 -1.415229 C -0.866727 -1.636357 -1.488376 H -0.786281 -2.657192 -1.120541 C -2.014301 -1.332201 -2.294148 H -1.963372 -0.492707 -2.985297 H -2.562416 -2.181288 -2.690816 H 2.071114 -2.149458 1.657450 H 0.834436 -0.816677 1.880620 H -0.526704 -0.067715 0.315534 Zr -2.372850 -0.305308 -0.175942 C -2.487620 -1.356801 2.132309 H -1.829078 -0.993745 2.908949 C -2.227869 -2.440737 1.247524 H -1.321962 -3.030818 1.223020 C -3.373612 -2.630273 0.426803 H -3.483640 -3.370387 -0.353760 C -4.335562 -1.660468 0.789376 H -5.313399 -1.539039 0.341496 C -3.792234 -0.872888 1.843700 H -4.295077 -0.061731 2.351948 C -1.893332 2.246012 -0.188879 H -0.959021 2.605884 0.219993 C -2.126710 1.865442 -1.538293 H -1.402403 1.908298 -2.340934 C -3.489879 1.471027 -1.664426 H -3.982319 1.149350 -2.571277 C -4.089259 1.593943 -0.388107 H -5.121381 1.373517 -0.147979 C -3.101878 2.069067 0.524549 H -3.251487 2.271501 1.576908 57 1rIM2 (1rF1), SCF energy in gas phase: -1130.435698 a.u. C -2.556868 -0.128709 -0.495989 C -2.826194 1.300637 -0.083475 C -3.033166 1.612310 1.269787 C -2.914741 2.335304 -1.023739 C -3.311846 2.917887 1.670138 H -2.975353 0.820810 2.011341 C -3.195618 3.645175 -0.626281 H -2.767380 2.113976 -2.076861 C -3.393771 3.941442 0.722076 H -3.464834 3.137726 2.723185 H -3.262067 4.431800 -1.373025 H -3.611477 4.959259 1.033088 C -3.746592 -1.047913 -0.324065 C -3.866132 -1.897757 0.783107 C -4.782497 -1.035248 -1.270032 C -4.988014 -2.714715 0.941954 H -3.072573 -1.922360 1.524936 C -5.903246 -1.849993 -1.115732 H -4.703575 -0.378458 -2.132335 C -6.009992 -2.693961 -0.007270 H -5.061050 -3.368026 1.807187 H -6.693492 -1.828083 -1.861222 H -6.881838 -3.330669 0.113277 C -1.621283 -0.398300 -1.652455 C -1.157537 -0.729771 -0.256855 H -1.166249 -1.787062 -0.000083 C -0.083591 0.046049 0.410519 H -0.015244 1.099372 0.145025 C 0.563293 -0.394275 1.549991 H 0.371555 -1.427514 1.842095 C 1.651769 0.274362 2.189342 H 1.609288 1.359980 2.235338 H 2.056987 -0.178981 3.088870 H -1.858064 -1.221735 -2.319553 H -1.139157 0.445700 -2.136239 H 1.536100 -0.381807 -1.479930 Zr 2.597927 -0.165430 0.000677 C 2.982276 -2.496724 -1.019124 H 2.550272 -2.718757 -1.983664 C 2.373071 -2.730430 0.242772 H 1.397124 -3.169708 0.397129 C 3.280626 -2.323534 1.258070 H 3.114596 -2.385457 2.324398 C 4.439346 -1.811318 0.627292 H 5.320122 -1.431108 1.127469 C 4.255405 -1.922274 -0.782748 H 4.973527 -1.638572 -1.540001 C 2.758056 1.897569 -1.559900 H 2.089852 1.962933 -2.405972 C 2.514348 2.403823 -0.257563 H 1.629347 2.940242 0.059162 C 3.655071 2.126308 0.548491 H 3.786345 2.403054 1.585272 C 4.591648 1.431462 -0.251843 H 5.565930 1.085420 0.066992 C 4.034096 1.280177 -1.553695 H 4.506702 0.799731 -2.399569 57 1rTS3, SCF energy in gas phase: -1130.338384 a.u. C -2.355066 -0.192939 -0.408375 C -2.519677 1.287842 -0.150112 C -2.738303 1.753110 1.156321 C -2.493155 2.223445 -1.192583 C -2.915971 3.111888 1.412094 H -2.767909 1.040855 1.975844 C -2.672734 3.586072 -0.940139 H -2.337235 1.882699 -2.212184 C -2.882663 4.035154 0.363457 H -3.079694 3.451465 2.431103 H -2.650369 4.294064 -1.764013 H -3.019895 5.094085 0.562432 C -3.626434 -0.992476 -0.222876 C -3.879905 -1.702880 0.957489 C -4.601186 -1.002901 -1.231433 C -5.073914 -2.407714 1.126635 H -3.134590 -1.706687 1.748207 C -5.793802 -1.706003 -1.066601 H -4.418251 -0.453214 -2.151016 C -6.034442 -2.411866 0.114929 H -5.251173 -2.954486 2.048701 H -6.535489 -1.704790 -1.860641 H -6.962290 -2.961773 0.243828 C -1.397339 -0.640800 -1.489346 C -1.028014 -0.874355 -0.036401 H -1.144757 -1.902829 0.299985 C 0.085396 -0.133590 0.619083 H 0.076877 0.936248 0.460664 C 0.759841 -0.658348 1.726214 H 0.527234 -1.700467 1.943213 C 1.888052 -0.144764 2.394317 H 2.001782 0.918306 2.542389 H 2.318062 -0.758888 3.180445 H -1.673208 -1.500941 -2.092565 H -0.842668 0.124058 -2.026214 H 3.924582 -0.177039 -1.446939 Zr 2.683963 -0.211074 -0.127915 C 2.527978 -2.503383 -1.336792 H 2.048890 -2.559410 -2.306469 C 1.916452 -2.800474 -0.073708 H 0.876894 -3.057465 0.066341 C 2.893541 -2.698382 0.921983 H 2.748618 -2.844258 1.982460 C 4.128317 -2.323340 0.299788 H 5.086519 -2.221807 0.794093 C 3.911673 -2.301248 -1.104802 H 4.666842 -2.146567 -1.859664 C 1.946148 2.259981 -0.889772 H 1.036909 2.372654 -1.468223 C 2.051986 2.388685 0.525989 H 1.239563 2.598508 1.206897 C 3.410395 2.219888 0.874124 H 3.823294 2.254902 1.874340 C 4.148497 1.983727 -0.310120 H 5.216906 1.830504 -0.382666 C 3.238572 2.040604 -1.409708 H 3.500572 1.925644 -2.451692 35 1rIM3, SCF energy in gas phase: -696.14498 a.u. C 0.398275 -0.063816 0.534498 C -0.211788 1.214363 0.263334 C 0.298695 2.152069 -0.693285 C -1.428105 1.635935 0.892573 C -0.301318 3.378918 -0.939830 H 1.167840 1.878522 -1.280205 C -2.020150 2.867422 0.640102 H -1.913648 0.980517 1.607027 C -1.467392 3.773857 -0.270760 H 0.141865 4.036272 -1.687889 H -2.938036 3.124256 1.168854 H -1.933689 4.736194 -0.465386 C 1.752535 -0.419749 0.196598 C 2.817631 0.530270 0.051898 C 2.171784 -1.784764 0.060683 C 4.127710 0.156119 -0.208290 H 2.602774 1.581461 0.205734 C 3.488377 -2.148427 -0.200058 H 1.432532 -2.576995 0.129275 C 4.495855 -1.190199 -0.347481 H 4.887378 0.933883 -0.286119 H 3.728470 -3.206644 -0.303601 H 5.522884 -1.476579 -0.558516 C -0.455887 -1.139916 1.197452 C -1.382122 -1.790892 0.207391 H -0.894857 -2.258627 -0.650107 C -2.731649 -1.769221 0.241244 H -3.235177 -1.293631 1.083904 C -3.577985 -2.354391 -0.780801 H -3.052472 -2.793860 -1.630866 C -4.922008 -2.408660 -0.762133 H -5.495961 -1.982213 0.057288 H -5.486886 -2.871943 -1.565380 H 0.199144 -1.901179 1.643231 H -1.046909 -0.742936 2.033951 22 1rIM3(ZrH), SCF energy in gas phase: -434.068385 a.u. H 0.000276 -1.726028 1.073929 Zr 0.000002 -0.456686 -0.207444 C -2.197814 -0.512793 1.008213 H -2.366851 -1.208918 1.816958 C -2.484352 -0.737651 -0.368030 H -2.910893 -1.642537 -0.785702 C -2.184639 0.456876 -1.086880 H -2.325999 0.613538 -2.150446 C -1.678898 1.408150 -0.168057 H -1.388692 2.424343 -0.399221 C -1.672695 0.805089 1.127893 H -1.388374 1.291480 2.051608 C 2.197524 -0.512130 1.008797 H 2.366506 -1.207660 1.818066 C 2.484442 -0.737936 -0.367221 H 2.911093 -1.643118 -0.784132 C 2.184974 0.456089 -1.086958 H 2.326504 0.612007 -2.150612 C 1.678961 1.408011 -0.168944 H 1.388777 2.424027 -0.400912 C 1.672434 0.805862 1.127434 H 1.387947 1.292906 2.050753 57 1rTS4, SCF energy in gas phase: -1130.420948 a.u. C -3.329079 -0.184694 -0.493043 C -3.581325 1.266411 -0.151884 C -3.451316 1.711432 1.172695 C -3.989772 2.186447 -1.125860 C -3.719060 3.036853 1.511640 H -3.132032 1.011097 1.938801 C -4.261067 3.514943 -0.789583 H -4.097272 1.858896 -2.156233 C -4.126382 3.944704 0.530644 H -3.607876 3.362703 2.542268 H -4.578545 4.212071 -1.560363 H -4.335417 4.977691 0.794216 C -4.434157 -1.116774 -0.044918 C -4.346598 -1.824789 1.160854 C -5.594098 -1.259381 -0.820147 C -5.388037 -2.654715 1.581240 H -3.452286 -1.728737 1.770356 C -6.635998 -2.087648 -0.404145 H -5.675264 -0.714661 -1.757074 C -6.536307 -2.788934 0.799939 H -5.299977 -3.197979 2.518191 H -7.525426 -2.187765 -1.020345 H -7.346120 -3.436366 1.124237 C -2.606259 -0.519278 -1.776462 C -1.893503 -0.727817 -0.450029 H -1.822233 -1.764128 -0.125239 C -0.739793 0.110267 -0.054505 H -0.756365 1.150152 -0.382039 C 0.292979 -0.329382 0.691973 H 0.254577 -1.369116 1.028280 C 1.495117 0.436866 1.099926 H 1.374285 1.514705 0.929445 H 1.689283 0.290742 2.170701 H -2.924037 -1.398405 -2.329489 H -2.262941 0.303881 -2.397202 H 3.329202 -2.206960 0.285457 Zr 3.438121 -0.367277 0.083953 C 5.323998 -1.076358 1.699465 H 5.511085 -2.129923 1.848144 C 4.445155 -0.267382 2.466744 H 3.835186 -0.606457 3.293728 C 4.495674 1.054495 1.957053 H 3.934360 1.901303 2.328771 C 5.391668 1.063821 0.856576 H 5.667017 1.928317 0.267140 C 5.905638 -0.255636 0.699561 H 6.629714 -0.572446 -0.039080 C 3.412259 -1.342472 -2.301895 H 3.628197 -2.392926 -2.435601 C 2.125917 -0.775568 -2.094031 H 1.194193 -1.318386 -2.019838 C 2.272608 0.627449 -1.969548 H 1.470178 1.331082 -1.798519 C 3.655734 0.934085 -2.077213 H 4.093322 1.923320 -2.048920 C 4.358368 -0.287246 -2.291012 H 5.426171 -0.388798 -2.432143 57 1rIM4, SCF energy in gas phase: -1130.421019 a.u. C 3.358923 -0.240083 0.463348 C 3.569587 1.251616 0.332109 C 3.454223 1.873196 -0.920945 C 3.925613 2.038981 1.434601 C 3.683265 3.240751 -1.064971 H 3.177667 1.276861 -1.785469 C 4.157940 3.409211 1.293778 H 4.024215 1.574366 2.411757 C 4.036758 4.015089 0.043195 H 3.584019 3.703721 -2.043008 H 4.434912 4.001049 2.162077 H 4.215348 5.080842 -0.068643 C 4.495261 -1.065829 -0.100439 C 4.427305 -1.619084 -1.385771 C 5.664531 -1.260725 0.649101 C 5.496614 -2.349490 -1.908746 H 3.527143 -1.480372 -1.978303 C 6.733931 -1.990375 0.130889 H 5.731412 -0.834933 1.646871 C 6.653452 -2.538007 -1.151892 H 5.423541 -2.772476 -2.907018 H 7.630191 -2.133271 0.728496 H 7.485049 -3.108239 -1.556127 C 2.640594 -0.769439 1.682423 C 1.941532 -0.814407 0.333663 H 1.903835 -1.799272 -0.128073 C 0.763662 0.033323 0.041976 H 0.762759 1.034591 0.473491 C -0.270354 -0.352110 -0.730936 H -0.218790 -1.352586 -1.169179 C -1.490661 0.426839 -1.047735 H -1.372663 1.489368 -0.794125 H -1.699995 0.372955 -2.126672 H 2.982055 -1.706249 2.113282 H 2.269318 -0.049461 2.406389 H -3.590032 -2.102586 -0.849186 Zr -3.495444 -0.378027 -0.173249 C -5.498067 -0.436191 -1.803541 H -5.835763 -1.392927 -2.174892 C -4.530251 0.403126 -2.416960 H -3.994896 0.185327 -3.331777 C -4.380507 1.566418 -1.622133 H -3.714522 2.394157 -1.825821 C -5.239794 1.441561 -0.498882 H -5.377034 2.176599 0.283098 C -5.935028 0.203381 -0.615906 H -6.681521 -0.173433 0.070258 C -3.485755 -1.958315 1.861532 H -3.767281 -2.992015 1.720236 C -2.170500 -1.430429 1.763981 H -1.276624 -1.984915 1.514752 C -2.227861 -0.039423 2.023645 H -1.383522 0.635448 2.009016 C -3.584869 0.305171 2.263086 H -3.958024 1.289066 2.515075 C -4.361688 -0.886141 2.167208 H -5.430174 -0.962238 2.319399 57 1rIM5, SCF energy in gas phase: -1130.421323 a.u. C 3.213806 -0.081151 0.574730 C 3.534749 1.249534 -0.067405 C 3.487057 1.389995 -1.462900 C 3.927172 2.354260 0.699333 C 3.818429 2.599512 -2.071856 H 3.181195 0.544212 -2.071554 C 4.261861 3.567097 0.092590 H 3.972310 2.263416 1.781154 C 4.207984 3.693950 -1.295557 H 3.770120 2.689268 -3.153657 H 4.564904 4.411302 0.706072 H 4.465740 4.636793 -1.769673 C 4.310846 -1.112471 0.421439 C 4.274175 -2.068597 -0.602118 C 5.412943 -1.105767 1.288641 C 5.308143 -2.994667 -0.754836 H 3.425618 -2.090458 -1.280568 C 6.447176 -2.029416 1.140025 H 5.454914 -0.368693 2.086270 C 6.398176 -2.978499 0.116135 H 5.259933 -3.729937 -1.553504 H 7.291058 -2.009840 1.824361 H 7.202043 -3.699967 0.000416 C 2.408539 -0.099052 1.853132 C 1.766118 -0.590517 0.567159 H 1.678851 -1.672345 0.484412 C 0.661991 0.154665 -0.079012 H 0.698987 1.241850 -0.008400 C -0.349527 -0.428262 -0.751458 H -0.332689 -1.518824 -0.825604 C -1.510149 0.246600 -1.378467 H -1.323775 1.319462 -1.508857 H -1.728954 -0.180882 -2.369355 H 2.665631 -0.833213 2.611299 H 2.059559 0.851568 2.247212 H -4.670322 0.724488 -1.662268 Zr -3.567310 0.048445 -0.335443 C -4.635145 2.202220 0.608504 H -5.474952 2.639263 0.087681 C -3.265205 2.511461 0.391296 H -2.885040 3.215487 -0.337347 C -2.485169 1.728244 1.276054 H -1.405456 1.713775 1.336422 C -3.368596 0.911554 2.030669 H -3.081785 0.214835 2.807322 C -4.700463 1.211752 1.620195 H -5.603881 0.770130 2.020106 C -4.687832 -1.980799 -1.451401 H -5.174567 -1.839405 -2.405678 C -3.331559 -2.346563 -1.245159 H -2.599791 -2.536670 -2.018140 C -3.104735 -2.429615 0.154386 H -2.169271 -2.686378 0.633944 C -4.324222 -2.124409 0.813660 H -4.481974 -2.113788 1.884049 C -5.299276 -1.839515 -0.176538 H -6.329727 -1.562524 0.004185 57 1rTS5, SCF energy in gas phase: -1130.42096 a.u. C 3.038677 -0.124301 0.532775 C 3.357106 1.257364 0.007606 C 3.395587 1.496555 -1.374610 C 3.664037 2.313887 0.874652 C 3.727298 2.755419 -1.873534 H 3.157367 0.688803 -2.060272 C 3.998836 3.575965 0.378396 H 3.642670 2.145431 1.947823 C 4.031056 3.801035 -0.997900 H 3.746258 2.921706 -2.947118 H 4.235007 4.381414 1.068545 H 4.289139 4.782193 -1.386287 C 4.172374 -1.113844 0.371408 C 4.222522 -1.989363 -0.721328 C 5.221849 -1.145814 1.300935 C 5.290498 -2.874465 -0.881779 H 3.414863 -1.980046 -1.448161 C 6.289708 -2.029180 1.144871 H 5.196532 -0.470882 2.152420 C 6.327768 -2.897592 0.051294 H 5.310038 -3.547006 -1.735049 H 7.092087 -2.041025 1.877562 H 7.158145 -3.587307 -0.070512 C 2.160048 -0.252879 1.754916 C 1.609256 -0.669202 0.400612 H 1.561807 -1.744779 0.239462 C 0.526770 0.086929 -0.266895 H 0.540863 1.169985 -0.148387 C -0.425374 -0.484440 -1.037238 H -0.374346 -1.570541 -1.148106 C -1.556663 0.180926 -1.723432 H -1.359287 1.238987 -1.919927 H -1.807993 -0.311893 -2.669027 H 2.391477 -1.033629 2.473775 H 1.762712 0.658919 2.192687 H -4.578532 0.453745 -1.657895 Zr -3.397373 -0.016110 -0.321078 C -4.489707 2.234450 0.294257 H -5.306996 2.598325 -0.311065 C -3.109857 2.518200 0.094239 H -2.697126 3.125480 -0.699742 C -2.373534 1.866888 1.112862 H -1.298009 1.872565 1.224963 C -3.288861 1.158379 1.935713 H -3.036295 0.577609 2.813026 C -4.599371 1.395194 1.431878 H -5.519364 1.005220 1.847832 C -4.624015 -2.133859 -1.115893 H -5.217472 -2.078163 -2.016758 C -3.246407 -2.470092 -1.038026 H -2.606187 -2.723536 -1.871670 C -2.862917 -2.436233 0.331323 H -1.875416 -2.643468 0.722037 C -4.001914 -2.079323 1.096872 H -4.036655 -1.977580 2.173462 C -5.087424 -1.885235 0.203163 H -6.094466 -1.598346 0.476705 57 1rIM6 (1rF2), SCF energy in gas phase: -1130.433394 a.u. C 2.325236 -0.177702 0.401127 C 2.525997 1.294943 0.124984 C 2.818490 1.731263 -1.177234 C 2.461235 2.252372 1.146035 C 3.029691 3.081792 -1.449959 H 2.881138 1.002056 -1.979811 C 2.673754 3.607195 0.876604 H 2.251279 1.934393 2.163235 C 2.956654 4.026872 -0.422893 H 3.251052 3.398006 -2.465623 H 2.621163 4.331687 1.684687 H 3.120896 5.079424 -0.635128 C 3.586555 -1.002215 0.263452 C 3.855416 -1.742948 -0.894769 C 4.537387 -1.007732 1.294828 C 5.040524 -2.471671 -1.020387 H 3.128995 -1.750939 -1.702889 C 5.720795 -1.734853 1.173807 H 4.343024 -0.434880 2.197819 C 5.976834 -2.470375 0.013744 H 5.229742 -3.041182 -1.926215 H 6.443565 -1.729050 1.985155 H 6.897682 -3.038717 -0.081171 C 1.328660 -0.590603 1.463255 C 0.994110 -0.839220 0.007973 H 1.103699 -1.875418 -0.308594 C -0.086338 -0.104439 -0.712522 H -0.031680 0.978932 -0.646857 C -0.673696 -0.637522 -1.876342 H -0.511250 -1.701663 -2.054515 C -1.677553 -0.025765 -2.627572 H -1.746663 1.056710 -2.685232 H -2.152208 -0.565568 -3.436734 H 1.577037 -1.444032 2.088122 H 0.771692 0.189541 1.973606 H -3.871910 -0.085099 -1.574315 Zr -2.602944 -0.183378 -0.261450 C -3.801930 2.109073 -0.258874 H -4.490656 2.331696 -1.060475 C -2.412870 2.394870 -0.242914 H -1.858315 2.894903 -1.026087 C -1.883254 1.961474 1.006368 H -0.859419 2.075553 1.334128 C -2.941769 1.389040 1.750250 H -2.866114 0.971371 2.745477 C -4.126925 1.473105 0.966247 H -5.110905 1.131970 1.257765 C -4.090282 -2.280160 -0.280490 H -4.952505 -2.301008 -0.930275 C -2.785239 -2.735317 -0.608112 H -2.489302 -3.166842 -1.554453 C -1.954212 -2.560150 0.532469 H -0.908126 -2.819266 0.608551 C -2.734041 -1.970513 1.554841 H -2.391207 -1.718830 2.549589 C -4.057406 -1.799348 1.052257 H -4.897880 -1.397413 1.601189 57 1rTS6(1rFTS6), SCF energy in gas phase: -1130.416531 a.u. C -2.378410 -0.106975 -0.527600 C -2.677023 1.316828 -0.119213 C -2.818009 1.642096 1.239330 C -2.859107 2.333209 -1.066048 C -3.125866 2.942063 1.637330 H -2.682066 0.865714 1.986355 C -3.168758 3.637289 -0.671384 H -2.762634 2.100438 -2.122782 C -3.302409 3.946760 0.682032 H -3.227319 3.172402 2.694474 H -3.308000 4.409154 -1.423577 H -3.542595 4.960121 0.991244 C -3.541279 -1.054091 -0.325905 C -3.625907 -1.878410 0.803961 C -4.585875 -1.098136 -1.261318 C -4.721102 -2.723832 0.995396 H -2.824914 -1.859511 1.538118 C -5.680432 -1.941617 -1.074941 H -4.534917 -0.462581 -2.141567 C -5.752066 -2.758743 0.056129 H -4.766618 -3.356072 1.878077 H -6.477912 -1.962496 -1.812831 H -6.603439 -3.417564 0.201880 C -1.468806 -0.355351 -1.715157 C -0.958319 -0.667087 -0.331020 H -0.948392 -1.724973 -0.073686 C 0.142517 0.121343 0.298517 H 0.095592 1.188301 0.085079 C 0.593812 -0.247326 1.607354 H 0.355978 -1.261103 1.922463 C 1.571668 0.431921 2.416512 H 1.552281 1.521883 2.422299 H 1.718216 0.023124 3.414313 H -1.711174 -1.180049 -2.379518 H -1.039506 0.508596 -2.215315 H 2.934232 0.261829 2.038340 Zr 2.550266 -0.148090 0.195341 C 3.814869 2.114952 0.230921 H 4.282399 2.443625 1.149046 C 2.483825 2.396461 -0.183244 H 1.765010 2.998012 0.357468 C 2.280714 1.805347 -1.463214 H 1.382030 1.866604 -2.060267 C 3.479322 1.145298 -1.825227 H 3.652103 0.601766 -2.745092 C 4.427566 1.336529 -0.778564 H 5.441411 0.959765 -0.759294 C 3.919889 -2.180535 0.864388 H 4.610478 -2.106412 1.692673 C 2.560417 -2.597961 0.935684 H 2.041172 -2.898407 1.835086 C 2.026713 -2.613923 -0.384699 H 1.021760 -2.894078 -0.666802 C 3.050037 -2.200119 -1.268542 H 2.957920 -2.102702 -2.342548 C 4.217920 -1.932875 -0.502023 H 5.172880 -1.610471 -0.894000 57 1rIM7(1rF3), SCF energy in gas phase: -1130.426213 a.u. C -2.288004 -0.120827 -0.567954 C -2.652812 1.325190 -0.327690 C -2.880473 1.779733 0.981625 C -2.812909 2.236872 -1.379280 C -3.244099 3.101760 1.230762 H -2.773219 1.084958 1.809491 C -3.177664 3.563484 -1.134135 H -2.657285 1.904825 -2.401647 C -3.392781 4.001865 0.172020 H -3.411252 3.431155 2.252744 H -3.297891 4.251334 -1.966942 H -3.676224 5.032712 0.365061 C -3.399859 -1.089832 -0.227702 C -3.412840 -1.795998 0.982460 C -4.468860 -1.276119 -1.117400 C -4.461026 -2.664687 1.296046 H -2.592251 -1.664528 1.682690 C -5.516196 -2.143346 -0.809379 H -4.474318 -0.732920 -2.058846 C -5.516039 -2.842014 0.400669 H -4.450953 -3.203449 2.239786 H -6.333132 -2.275482 -1.513789 H -6.330619 -3.519309 0.641396 C -1.395456 -0.475036 -1.743729 C -0.839875 -0.594346 -0.344874 H -0.789994 -1.613299 0.032511 C 0.251040 0.308556 0.158362 H 0.089776 1.342043 -0.152854 C 0.778108 0.173515 1.530597 H 0.482921 -0.761209 2.015414 C 0.704935 1.337036 2.513608 H 0.962042 2.291732 2.044252 H -0.309876 1.454381 2.922115 H -1.628632 -1.377784 -2.302687 H -1.013833 0.339668 -2.353953 H 1.382101 1.199913 3.366059 Zr 2.505923 -0.220866 0.042263 C 3.632494 1.951151 0.820258 H 3.599845 2.208203 1.870464 C 2.715471 2.385466 -0.171069 H 1.850136 3.011024 -0.004042 C 3.117434 1.850767 -1.418399 H 2.615958 2.005198 -2.365682 C 4.291821 1.078451 -1.208083 H 4.857848 0.558581 -1.969897 C 4.611929 1.137005 0.179610 H 5.473437 0.682998 0.652270 C 3.108892 -2.568170 1.011432 H 3.374036 -2.662765 2.057154 C 1.809399 -2.710746 0.468862 H 0.913309 -2.930686 1.031483 C 1.882948 -2.510246 -0.933930 H 1.054100 -2.561586 -1.626633 C 3.243037 -2.238097 -1.261959 H 3.639379 -2.074535 -2.255941 C 4.000971 -2.276896 -0.055627 H 5.070168 -2.133468 0.028906 57 1rTS7(1rFTS7), SCF energy in gas phase: -1130.418955 a.u. Zr 1.958511 -0.174566 -0.081849 C 3.879225 1.536129 -0.388739 H 4.805095 1.375455 0.148196 C 2.778494 2.295730 0.071494 H 2.724616 2.821066 1.013477 C 1.759408 2.241916 -0.916731 H 0.801000 2.740859 -0.867423 C 2.236588 1.444657 -1.998528 H 1.720285 1.247763 -2.929352 C 3.551509 1.015253 -1.668186 H 4.192326 0.404616 -2.289067 C 3.284189 -2.124448 0.966568 H 3.732503 -1.977265 1.938977 C 1.994738 -2.673994 0.706636 H 1.289719 -3.015448 1.452705 C 1.817652 -2.743135 -0.697568 H 0.944133 -3.124874 -1.209706 C 2.980476 -2.229056 -1.317244 H 3.156193 -2.157162 -2.382617 C 3.890867 -1.856198 -0.284460 H 4.882411 -1.448870 -0.431346 C -1.812362 -0.121978 -0.146055 C -2.346288 1.296566 -0.113301 C -2.835966 1.825882 1.090472 C -2.420675 2.085355 -1.268337 C -3.377138 3.110077 1.138475 H -2.788267 1.224906 1.993818 C -2.965078 3.371206 -1.224040 H -2.057733 1.689360 -2.212760 C -3.442842 3.888552 -0.019595 H -3.746989 3.503933 2.081046 H -3.017009 3.965750 -2.131938 H -3.863658 4.889241 0.017219 C -2.916831 -1.163309 -0.127543 C -3.289231 -1.813417 1.055686 C -3.617716 -1.461876 -1.304794 C -4.331407 -2.743499 1.062639 H -2.759684 -1.591574 1.978399 C -4.658038 -2.389888 -1.301447 H -3.341885 -0.961829 -2.229541 C -5.018450 -3.035332 -0.115821 H -4.604347 -3.239531 1.989940 H -5.187232 -2.610854 -2.224295 H -5.827484 -3.760091 -0.112245 C -0.622349 -0.418983 -1.045103 C -0.577360 -0.441612 0.642157 H -0.533970 -1.476152 0.974374 C 0.244837 0.512675 1.375093 H -0.035706 1.558581 1.294179 H 1.285208 1.102672 4.152975 C 1.384598 0.168752 2.189128 H 1.394741 -0.855916 2.567064 C 1.876657 1.158912 3.226302 H 1.801484 2.191685 2.870017 H 2.923092 0.979036 3.496318 H -0.661027 -1.345491 -1.606888 H -0.253288 0.443178 -1.590541 57 1rIM8(1rF4), SCF energy in gas phase: -1130.442952 a.u. Zr 1.735823 -0.199534 -0.113398 C 3.423862 1.247801 -1.383769 H 4.313316 0.757767 -1.754677 C 3.283329 1.864520 -0.114284 H 4.045087 1.940514 0.649779 C 1.975517 2.419158 -0.052087 H 1.568758 2.987069 0.772236 C 1.304158 2.117581 -1.257085 H 0.289773 2.396461 -1.499545 C 2.192209 1.373603 -2.079375 H 1.977120 0.998099 -3.071198 C 3.108169 -2.207906 0.842962 H 3.422424 -2.182839 1.876860 C 1.903981 -2.772461 0.342435 H 1.144357 -3.274187 0.926860 C 1.906727 -2.630880 -1.071290 H 1.140804 -2.981516 -1.747383 C 3.091529 -1.955083 -1.440225 H 3.386264 -1.696779 -2.448854 C 3.834816 -1.688872 -0.253102 H 4.797712 -1.199197 -0.197553 C -1.463952 -0.190753 -0.077607 C -2.083468 1.220483 -0.102363 C -2.543440 1.814940 1.084510 C -2.314553 1.908493 -1.302234 C -3.174984 3.058660 1.077439 H -2.413160 1.292199 2.026797 C -2.950195 3.152708 -1.315468 H -2.007227 1.467337 -2.244573 C -3.377125 3.739068 -0.124524 H -3.514295 3.493227 2.013914 H -3.112980 3.660673 -2.262297 H -3.867779 4.708092 -0.132974 C -2.649587 -1.178042 -0.042859 C -3.135077 -1.697256 1.164095 C -3.297819 -1.549497 -1.229635 C -4.229006 -2.565788 1.187236 H -2.652854 -1.420812 2.098131 C -4.391790 -2.413579 -1.211464 H -2.936864 -1.158664 -2.176574 C -4.862613 -2.928457 -0.001055 H -4.584126 -2.958344 2.136468 H -4.876770 -2.687622 -2.144670 H -5.712338 -3.605098 0.014064 C -0.434389 -0.496599 -1.199467 C -0.508342 -0.430561 1.095292 H -0.346722 -1.488559 1.296173 C 0.266916 0.476923 1.793960 H 0.019638 1.533144 1.705279 H 1.933795 1.083796 4.255834 C 1.553174 0.140412 2.327842 H 1.645240 -0.898617 2.646467 C 2.303600 1.106320 3.220166 H 2.211288 2.140335 2.871109 H 3.372468 0.869039 3.258291 H -0.545643 -1.534770 -1.512265 H -0.520059 0.130991 -2.088056 57 1rTS8, SCF energy in gas phase: -1130.423703 a.u. Zr 1.717918 -0.221650 -0.274921 C 3.558861 1.590081 -0.443648 H 4.554489 1.334408 -0.105424 C 2.532131 2.165049 0.346059 H 2.601944 2.407855 1.398431 C 1.390010 2.348314 -0.476520 H 0.445814 2.779121 -0.179568 C 1.716832 1.892940 -1.782813 H 1.066781 1.920257 -2.644506 C 3.053507 1.424022 -1.763587 H 3.597394 1.016968 -2.606357 C 2.472348 -2.373285 0.977477 H 2.198666 -2.475840 2.019697 C 1.723181 -2.837461 -0.128705 H 0.769421 -3.345033 -0.081916 C 2.422202 -2.488476 -1.313943 H 2.104291 -2.703304 -2.325480 C 3.611949 -1.812251 -0.936516 H 4.369450 -1.432556 -1.609133 C 3.639844 -1.729065 0.483075 H 4.425037 -1.286335 1.081926 C -1.206174 -0.212689 -0.269837 C -1.890690 1.170075 -0.373789 C -2.624887 1.658357 0.723694 C -1.899611 1.944915 -1.541511 C -3.306500 2.871815 0.666674 H -2.673801 1.068652 1.633042 C -2.584193 3.163218 -1.606518 H -1.375284 1.601269 -2.425038 C -3.286701 3.637949 -0.501651 H -3.861396 3.216072 1.535365 H -2.566713 3.736401 -2.529788 H -3.818602 4.583825 -0.550121 C -2.373512 -1.230463 -0.173673 C -2.799421 -1.776005 1.044894 C -3.067883 -1.604621 -1.335934 C -3.871260 -2.672017 1.100526 H -2.292673 -1.499060 1.964197 C -4.136218 -2.497678 -1.285324 H -2.763676 -1.187626 -2.291535 C -4.543349 -3.040512 -0.063646 H -4.177615 -3.081747 2.059622 H -4.653210 -2.770530 -2.201720 H -5.373561 -3.739983 -0.022169 C -0.250392 -0.574136 -1.459987 C -0.221977 -0.339100 0.945065 H -0.237059 -1.363774 1.320304 C -0.014637 0.615625 2.037009 H -0.255384 1.659970 1.838838 H 0.269664 1.147108 5.231245 C 0.542006 0.336633 3.242061 H 0.770707 -0.701567 3.490282 C 0.829000 1.355584 4.308473 H 0.557505 2.364487 3.979463 H 1.890649 1.371961 4.592493 H -0.351028 -1.637483 -1.686370 H -0.425309 -0.038419 -2.393350 57 1rIM9, SCF energy in gas phase: -1130.426572 a.u. Zr 1.773826 -0.174556 -0.278776 C 3.575887 1.634908 0.026184 H 4.489254 1.359232 0.536275 C 2.410211 2.168116 0.631778 H 2.263284 2.348145 1.688789 C 1.454964 2.405227 -0.389610 H 0.462676 2.808203 -0.253082 C 2.025275 2.013766 -1.627819 H 1.554034 2.083620 -2.598034 C 3.336140 1.529471 -1.371908 H 4.039522 1.171328 -2.112749 C 2.417811 -2.211828 1.205863 H 2.063645 -2.223938 2.228159 C 1.749784 -2.762040 0.083147 H 0.784813 -3.251372 0.095600 C 2.549207 -2.529989 -1.064939 H 2.311073 -2.831170 -2.076478 C 3.713532 -1.830425 -0.653793 H 4.528119 -1.517332 -1.293712 C 3.631542 -1.632016 0.752218 H 4.374653 -1.147295 1.371472 C -1.050289 -0.211930 -0.375948 C -1.839114 1.107197 -0.590495 C -2.852794 1.452472 0.324481 C -1.639752 1.976089 -1.671971 C -3.613985 2.608704 0.173647 H -3.051705 0.798364 1.165708 C -2.402657 3.138666 -1.830873 H -0.880174 1.760341 -2.412580 C -3.393171 3.464272 -0.908537 H -4.387197 2.838329 0.901878 H -2.216698 3.784905 -2.684718 H -3.988128 4.364817 -1.031128 C -2.125376 -1.332410 -0.290486 C -2.561836 -1.886259 0.921545 C -2.741911 -1.784728 -1.470512 C -3.557973 -2.867899 0.952422 H -2.137431 -1.541231 1.858103 C -3.735465 -2.760747 -1.443674 H -2.438766 -1.359829 -2.422479 C -4.146691 -3.314677 -0.228475 H -3.872592 -3.278914 1.908190 H -4.191061 -3.088981 -2.374303 H -4.918380 -4.078956 -0.204991 C -0.052290 -0.547697 -1.562790 C -0.160758 -0.167836 0.957694 H -0.168522 -1.170032 1.390532 C -0.411702 0.815871 2.031018 H -0.578809 1.849577 1.727690 H -1.440186 1.363618 5.077072 C -0.406495 0.560551 3.352945 H -0.260176 -0.467627 3.691645 C -0.582706 1.593892 4.430135 H -0.745209 2.589793 4.004448 H 0.293500 1.653165 5.090986 H -0.124131 -1.608372 -1.808081 H -0.254765 0.001541 -2.480647 59 1rTS9, SCF energy in gas phase: -1591.231643 a.u. Zr 1.661512 -0.176230 0.205317 C 3.477924 1.578381 -0.127116 H 4.489888 1.343398 0.172259 C 2.507789 2.223528 0.674597 H 2.651809 2.555231 1.691503 C 1.326342 2.377814 -0.104297 H 0.411139 2.861651 0.203204 C 1.582895 1.847884 -1.393852 H 0.896823 1.815261 -2.225458 C 2.901831 1.336992 -1.409637 H 3.377314 0.869220 -2.259143 C 3.045298 -2.037366 1.361176 H 3.286147 -1.954604 2.411589 C 1.908406 -2.687718 0.803288 H 1.134743 -3.201485 1.358153 C 2.009729 -2.609744 -0.609970 H 1.310214 -3.005163 -1.331617 C 3.186847 -1.893257 -0.929330 H 3.519213 -1.662534 -1.930621 C 3.830141 -1.542672 0.291552 H 4.773245 -1.023653 0.389041 C -1.578661 -0.233410 0.007848 C -2.036731 1.228467 -0.139719 C -2.681705 1.859586 0.938732 C -1.910770 1.948532 -1.334696 C -3.150433 3.168355 0.838594 H -2.831570 1.310253 1.863575 C -2.387169 3.259097 -1.442289 H -1.440677 1.492785 -2.198202 C -3.001169 3.878660 -0.355435 H -3.641924 3.630087 1.690580 H -2.275214 3.792008 -2.382450 H -3.368701 4.897326 -0.438478 C -2.860167 -1.095135 0.112809 C -3.266692 -1.672419 1.322326 C -3.667480 -1.296171 -1.018047 C -4.435650 -2.435455 1.401352 H -2.671334 -1.521679 2.218480 C -4.831520 -2.057680 -0.943670 H -3.385593 -0.848657 -1.966385 C -5.221497 -2.634692 0.268234 H -4.727828 -2.872481 2.352513 H -5.437403 -2.200198 -1.834260 H -6.128351 -3.229762 0.325989 C -0.668036 -0.752380 -1.153322 C -0.653947 -0.466244 1.190206 H -0.486285 -1.523047 1.390875 C -0.010037 0.437873 2.015872 H -0.287060 1.487872 1.957386 H 1.440388 0.807095 4.722116 C 1.194846 0.103385 2.688458 H 1.296086 -0.949936 2.942193 C 1.812592 1.030432 3.712662 H 1.570103 2.078900 3.511304 H 2.904034 0.939995 3.749787 H -0.684235 -1.843965 -1.105159 H -1.131753 -0.498478 -2.110446 Cl 1.171439 -0.770901 -3.486975 H 0.523965 -0.578797 -2.100377 59 1rIM10, SCF energy in gas phase: -1591.332622 a.u. Zr -2.521547 -0.162123 0.117997 C -3.262509 2.013746 -0.979380 H -3.938155 1.953118 -1.822221 C -1.847325 2.047729 -1.044652 H -1.252998 2.019625 -1.946094 C -1.348656 2.154457 0.282007 H -0.306094 2.184061 0.565569 C -2.454855 2.203319 1.164183 H -2.403833 2.257292 2.242623 C -3.639764 2.104431 0.392464 H -4.649851 2.128149 0.778446 C -3.490920 -2.284695 -1.041823 H -2.845810 -2.880442 -1.671049 C -3.690655 -2.460132 0.347641 H -3.207045 -3.194209 0.976821 C -4.621107 -1.477435 0.785716 H -4.971949 -1.346435 1.800664 C -4.993539 -0.698457 -0.337186 H -5.701179 0.118845 -0.337301 C -4.277494 -1.181856 -1.466241 H -4.346916 -0.800966 -2.476679 C 2.595484 -0.221110 0.663270 C 2.811728 1.223684 0.173831 C 3.277283 1.455422 -1.131743 C 2.535073 2.340364 0.975301 C 3.450687 2.749637 -1.619926 H 3.513240 0.607614 -1.767425 C 2.713377 3.640476 0.490958 H 2.183317 2.206692 1.992333 C 3.169600 3.851830 -0.809010 H 3.813422 2.897099 -2.633632 H 2.497565 4.486577 1.137820 H 3.310428 4.861196 -1.184966 C 3.827956 -1.077768 0.278274 C 3.740181 -2.178292 -0.582284 C 5.089484 -0.755563 0.806522 C 4.868976 -2.942902 -0.893900 H 2.782804 -2.437509 -1.021895 C 6.216357 -1.514443 0.498411 H 5.194578 0.109536 1.454999 C 6.110826 -2.617882 -0.352666 H 4.771557 -3.792729 -1.564267 H 7.179921 -1.241955 0.920565 H 6.988462 -3.211150 -0.593351 C 2.435671 -0.296977 2.208781 C 1.311812 -0.815885 0.087362 H 1.049476 -1.781135 0.523077 C 0.468205 -0.283632 -0.813439 H 0.721806 0.678888 -1.255897 H -0.114670 -1.366490 -3.313630 C -0.799360 -0.907491 -1.282814 H -0.800438 -1.960551 -0.960976 C -0.944778 -0.849994 -2.810884 H -0.940129 0.182900 -3.177403 H -1.873978 -1.309509 -3.162334 H 2.386022 -1.344598 2.517471 H 3.278061 0.166693 2.729654 Cl -1.675024 -0.777161 2.356528 H 1.509251 0.182541 2.535567 61 1rTS10, SCF energy in gas phase: -2052.116238 a.u. Zr 2.579892 -0.371979 -0.204770 C 2.750283 1.809010 -1.487880 H 3.121541 2.674637 -0.958761 C 1.386504 1.424165 -1.570754 H 0.559692 1.939864 -1.105019 C 1.312247 0.234365 -2.337853 H 0.417802 -0.332521 -2.551368 C 2.627773 -0.106531 -2.753361 H 2.901402 -0.976267 -3.334393 C 3.516044 0.866620 -2.231229 H 4.586348 0.896519 -2.383336 C 3.827964 0.100673 1.982112 H 3.343119 0.738994 2.705931 C 3.738846 -1.317609 1.895072 H 3.176218 -1.965104 2.554170 C 4.527693 -1.741696 0.797758 H 4.643998 -2.760424 0.457666 C 5.069190 -0.589478 0.174926 H 5.729563 -0.585769 -0.681574 C 4.642855 0.553662 0.919048 H 4.901176 1.584247 0.720450 C -2.820886 -0.261359 -0.674442 C -3.263520 1.184469 -0.374457 C -3.749333 1.509374 0.903437 C -3.175780 2.214017 -1.320837 C -4.127275 2.811637 1.224244 H -3.836389 0.727676 1.651581 C -3.559611 3.520727 -1.004412 H -2.811338 2.009102 -2.321285 C -4.035599 3.826402 0.268816 H -4.497716 3.033092 2.221302 H -3.484816 4.297782 -1.760188 H -4.333038 4.841514 0.515345 C -3.893245 -1.244966 -0.139619 C -3.622789 -2.195277 0.851943 C -5.196382 -1.194506 -0.662922 C -4.612939 -3.078102 1.295108 H -2.633600 -2.245897 1.293821 C -6.185139 -2.072121 -0.224530 H -5.445889 -0.447070 -1.410630 C -5.896365 -3.024600 0.756501 H -4.374144 -3.805985 2.065766 H -7.184607 -2.009645 -0.646289 H -6.666012 -3.710237 1.099230 C -2.673667 -0.523246 -2.199814 C -1.454056 -0.563157 -0.059212 H -1.074682 -1.558483 -0.298168 C -0.692478 0.244943 0.691970 H -1.055898 1.238758 0.949613 H -0.245836 -0.843347 3.159322 C 0.628278 -0.116007 1.299547 H 0.840778 -1.174352 1.021004 C 0.520079 -0.126001 2.841403 H 0.232202 0.860010 3.214772 H 1.460239 -0.402259 3.325341 H -2.407251 -1.570713 -2.367990 H -3.602935 -0.323154 -2.739465 Cl 2.006061 -2.693253 -0.893643 H -1.886765 0.098985 -2.635194 Cl 1.614623 2.723355 1.599150 H 1.347379 1.265042 1.272156 38 (E)1p, SCF energy in gas phase: -697.973461 a.u. C 0.111781 -0.074793 0.950649 C -0.611079 1.094688 0.253250 C -0.602874 1.178938 -1.149101 C -1.314291 2.077350 0.961553 C -1.269916 2.204124 -1.816304 H -0.060026 0.433470 -1.721545 C -1.980128 3.110596 0.296192 H -1.349857 2.050067 2.044647 C -1.961835 3.179448 -1.095028 H -1.244013 2.244295 -2.901712 H -2.512244 3.862087 0.872884 H -2.477337 3.983221 -1.612613 C 1.511043 -0.261169 0.314432 C 1.877972 -1.423289 -0.374268 C 2.461150 0.768411 0.417156 C 3.155057 -1.562451 -0.926237 H 1.158922 -2.226565 -0.493706 C 3.734343 0.633480 -0.130639 H 2.196330 1.695237 0.917516 C 4.090516 -0.538114 -0.803227 H 3.412325 -2.475697 -1.455715 H 4.448860 1.446491 -0.036331 H 5.083104 -0.645221 -1.230930 C 0.313630 0.184974 2.470508 C -0.706279 -1.361625 0.863659 H -0.249107 -2.205725 1.383732 C -1.903186 -1.544373 0.301530 H -2.383920 -0.716647 -0.217637 H -2.027319 -3.591383 -1.633241 C -2.665366 -2.842294 0.316471 H -2.112167 -3.593113 0.893680 C -2.956675 -3.378669 -1.095084 H -3.521681 -2.649292 -1.685756 H -3.544296 -4.301507 -1.052954 H 0.898086 -0.630216 2.906167 H 0.848940 1.119183 2.659248 H -0.646116 0.221870 2.992972 H -3.621665 -2.691948 0.838230 59 1rTS11, SCF energy in gas phase: -1591.232285 a.u. Zr 1.516843 -0.378289 -0.612031 C 3.362357 1.276790 -1.207435 H 4.351079 1.078066 -0.816874 C 2.367763 2.066677 -0.579461 H 2.464993 2.541442 0.386759 C 1.222049 2.079270 -1.414122 H 0.294327 2.596484 -1.218409 C 1.511192 1.307296 -2.571535 H 0.851099 1.141319 -3.410593 C 2.833008 0.809651 -2.444556 H 3.354358 0.202119 -3.172499 C 2.325447 -2.252939 0.965786 H 2.187251 -2.100837 2.027548 C 1.423362 -2.886271 0.077466 H 0.459622 -3.302671 0.339130 C 1.988071 -2.852040 -1.225502 H 1.538501 -3.252035 -2.124505 C 3.245522 -2.201011 -1.138158 H 3.932143 -2.033128 -1.957012 C 3.449987 -1.815856 0.215129 H 4.307965 -1.295115 0.616937 C -1.349270 -0.270064 -0.299938 C -2.121579 1.030404 -0.653970 C -2.947725 1.619893 0.322588 C -2.102026 1.636282 -1.916664 C -3.696989 2.762999 0.057275 H -3.015030 1.165629 1.305672 C -2.854413 2.784284 -2.191522 H -1.499124 1.220650 -2.714036 C -3.653882 3.357074 -1.206746 H -4.322835 3.185900 0.838346 H -2.811384 3.223424 -3.184612 H -4.239768 4.246672 -1.418867 C -2.441988 -1.288287 0.138009 C -2.720995 -1.593880 1.477123 C -3.235929 -1.900171 -0.847874 C -3.739058 -2.490548 1.818564 H -2.151087 -1.125296 2.272223 C -4.251968 -2.791559 -0.512016 H -3.055422 -1.667540 -1.892868 C -4.506825 -3.097571 0.827572 H -3.928046 -2.709544 2.866148 H -4.847495 -3.247895 -1.298241 H -5.295571 -3.795988 1.092085 C -0.527643 -0.875679 -1.496770 C -0.304908 -0.042337 0.875645 H -0.238669 -0.944155 1.486959 C -0.272889 1.143602 1.688622 H -0.479629 2.089901 1.186859 H -0.865956 2.517539 4.462276 C 0.105405 1.224933 3.012758 H 0.125736 0.296072 3.587151 C 0.024274 2.502632 3.820247 H -0.023971 3.380655 3.167443 H 0.894660 2.624476 4.475169 H -0.672557 -1.955359 -1.527608 H -0.812033 -0.493913 -2.475375 Cl 3.081887 0.881372 2.665256 H 1.648936 1.099940 2.729606 59 1rIM11, SCF energy in gas phase: -1591.320056 a.u. Zr -2.105695 0.153813 0.100190 C -3.152236 -2.152927 0.531302 H -3.854884 -2.226483 1.350526 C -1.745838 -2.335961 0.622908 H -1.196002 -2.570042 1.522309 C -1.187960 -2.126198 -0.661198 H -0.143581 -2.199031 -0.917829 C -2.245723 -1.785263 -1.545946 H -2.148105 -1.578219 -2.603641 C -3.463321 -1.821257 -0.808634 H -4.452310 -1.628239 -1.201669 C -3.541921 2.306377 0.340052 H -3.800988 2.607098 1.345061 C -2.393443 2.712141 -0.378118 H -1.630065 3.390918 -0.023308 C -2.409297 2.060900 -1.642514 H -1.674617 2.176417 -2.427575 C -3.566672 1.248949 -1.701005 H -3.875690 0.643095 -2.541634 C -4.261344 1.383429 -0.464176 H -5.192068 0.899820 -0.198064 C 1.488481 0.187259 0.009133 C 2.045343 -0.484118 -1.261444 C 3.370866 -0.956637 -1.269904 C 1.306040 -0.612715 -2.444078 C 3.920806 -1.556483 -2.400573 H 3.980571 -0.835924 -0.379850 C 1.855527 -1.208712 -3.584503 H 0.289565 -0.238853 -2.481075 C 3.162990 -1.688599 -3.567307 H 4.947123 -1.912453 -2.374119 H 1.256793 -1.290483 -4.487964 H 3.591694 -2.150720 -4.451958 C 2.466896 1.341955 0.386728 C 3.046939 1.464583 1.655624 C 2.768684 2.329494 -0.567945 C 3.884367 2.541209 1.966628 H 2.857177 0.711455 2.412125 C 3.602938 3.401529 -0.262403 H 2.356482 2.246744 -1.569492 C 4.164320 3.516423 1.012726 H 4.319206 2.609003 2.960311 H 3.820848 4.146706 -1.022971 H 4.815378 4.352016 1.253466 C 0.091097 0.861191 -0.210491 C 1.364861 -0.785907 1.179879 H 0.849586 -0.354895 2.039564 C 1.778180 -2.053260 1.279604 H 2.292815 -2.525885 0.444005 H 3.540803 -2.505642 3.428963 C 1.602774 -2.909862 2.507411 H 1.024665 -2.363159 3.262379 C 2.943687 -3.365629 3.108900 H 3.535163 -3.926358 2.376587 H 2.786410 -4.013253 3.977714 H -0.033261 1.564613 0.634242 H 0.170289 1.513809 -1.084061 Cl -2.153184 0.355203 2.559831 H 1.016681 -3.804489 2.249285 61 1rTS12, SCF energy in gas phase: -2052.103538 a.u. Zr -2.213152 0.244394 0.122435 C -3.827695 1.231110 1.878793 H -4.390188 2.107926 1.590855 C -2.540190 1.231638 2.481663 H -1.969793 2.112946 2.742797 C -2.142090 -0.115460 2.668039 H -1.214329 -0.461671 3.099676 C -3.165150 -0.952757 2.152151 H -3.147345 -2.032865 2.149018 C -4.214917 -0.115016 1.676369 H -5.153578 -0.448588 1.256622 C -1.895552 -0.312437 -2.372896 H -1.149680 0.233227 -2.934235 C -1.675466 -1.521325 -1.658652 H -0.738275 -2.052846 -1.585685 C -2.893856 -1.890671 -1.036890 H -3.047888 -2.768194 -0.424896 C -3.877338 -0.916795 -1.389440 H -4.921505 -0.933999 -1.109704 C -3.258985 0.047317 -2.223679 H -3.729641 0.930094 -2.632162 C 1.687443 0.074638 0.119513 C 1.877525 -0.701827 -1.205699 C 1.925240 -0.005247 -2.425357 C 1.915283 -2.104600 -1.255161 C 2.012702 -0.679962 -3.644530 H 1.906233 1.079642 -2.423776 C 2.009842 -2.781091 -2.474473 H 1.853854 -2.676200 -0.338406 C 2.059887 -2.074328 -3.675946 H 2.053434 -0.110709 -4.569269 H 2.042359 -3.867257 -2.478470 H 2.136535 -2.601524 -4.622605 C 2.397397 1.468072 0.008660 C 3.793822 1.497139 -0.152600 C 1.723200 2.694930 0.051583 C 4.487276 2.697911 -0.267676 H 4.343646 0.562684 -0.184284 C 2.418997 3.905468 -0.057561 H 0.645558 2.737416 0.158004 C 3.801178 3.915107 -0.216832 H 5.566500 2.684180 -0.393750 H 1.865228 4.839488 -0.020444 H 4.340074 4.854486 -0.301263 C 0.148850 0.278893 0.364544 C 2.298088 -0.582436 1.357998 H 1.837824 -0.248733 2.288569 C 3.344281 -1.407523 1.445381 H 3.841886 -1.755163 0.540616 H 5.487442 -0.412969 2.976041 C 3.918470 -1.913986 2.741529 H 3.312011 -1.551466 3.580013 C 5.387085 -1.502643 2.942590 H 6.016447 -1.869475 2.123862 H 5.786208 -1.910477 3.877202 H 0.063388 0.923043 1.250830 H -0.148858 0.892334 -0.512349 Cl -2.328418 2.636135 -0.587526 H 3.851831 -3.011188 2.762496 Cl -0.311843 -2.664172 1.376376 H -0.220798 -1.328003 0.838317 67 Me2CO_1rTS11-likea, SCF energy in gas phase: -1323.589799 a.u. Zr 1.283236 -0.877026 -0.589732 C 1.377991 -3.450215 -0.091159 H 0.749810 -4.105029 -0.679662 C 1.019031 -2.832796 1.139978 H 0.063317 -2.920044 1.639151 C 2.112952 -2.053976 1.572746 H 2.146541 -1.440659 2.461602 C 3.152741 -2.173263 0.607700 H 4.121701 -1.695966 0.655892 C 2.702263 -3.061881 -0.403778 H 3.268003 -3.374863 -1.271055 C 0.952473 0.805150 -2.572399 H 0.050849 1.399429 -2.601232 C 2.162392 1.157168 -1.932051 H 2.332547 2.060628 -1.364845 C 3.086423 0.094585 -2.109063 H 4.099641 0.060493 -1.732194 C 2.443773 -0.911640 -2.883516 H 2.886681 -1.841952 -3.212495 C 1.124648 -0.476564 -3.160729 H 0.384971 -1.020989 -3.730475 C -1.554281 -0.327272 -0.130320 C -0.908662 -1.484185 -0.965155 H -1.124326 -2.446236 -0.501732 H -1.262480 -1.554355 -1.992701 C -0.313229 0.374283 0.584705 C -0.251520 1.845792 0.656585 H -0.416493 2.382554 -0.279681 C -0.003464 2.601065 1.745467 H 0.122209 2.108903 2.711973 H -0.207407 -0.044012 1.591362 C 3.877275 3.032636 1.151412 H 4.209311 2.830798 0.132032 H 4.712765 3.405775 1.752303 H 3.117057 3.822649 1.126940 C 3.263399 1.792125 1.766665 O 2.919845 0.840722 1.081210 C 3.124487 1.779995 3.273889 H 4.120392 1.687283 3.725718 H 2.696328 2.721020 3.633170 H 2.504802 0.942813 3.595511 C 0.057284 4.104692 1.749506 H -0.714285 4.541262 2.399018 H 1.017040 4.494523 2.122766 H -0.092734 4.509955 0.743020 C -2.381950 0.678901 -0.976695 C -3.115311 1.686881 -0.319748 C -2.477223 0.639211 -2.374112 C -3.890410 2.606686 -1.020676 H -3.081403 1.745676 0.762200 C -3.255179 1.560387 -3.085821 H -1.946629 -0.118773 -2.936700 C -3.966231 2.550930 -2.414979 H -4.442921 3.366653 -0.474329 H -3.303168 1.491537 -4.169590 H -4.573829 3.264299 -2.964703 C -2.557608 -0.919616 0.897565 C -3.491401 -1.879780 0.467841 C -2.622313 -0.512896 2.237562 C -4.431521 -2.423713 1.339927 H -3.480393 -2.199474 -0.569978 C -3.563857 -1.056832 3.117959 H -1.941968 0.248522 2.603273 C -4.469911 -2.018711 2.677026 H -5.138003 -3.164746 0.974687 H -3.585347 -0.720934 4.151669 H -5.199161 -2.444338 3.360707 67 Me2CO_1rTS13-likeb, SCF energy in gas phase: -1323.577179 a.u. Zr -1.713593 -0.089313 0.085838 C -3.282459 -0.075593 -1.985229 H -4.229874 -0.588578 -1.894259 C -2.052532 -0.654039 -2.408041 H -1.892944 -1.683153 -2.700319 C -1.071095 0.368931 -2.408367 H -0.041369 0.271835 -2.711117 C -1.679894 1.558379 -1.943276 H -1.187749 2.514306 -1.845969 C -3.050705 1.284037 -1.687002 H -3.778205 1.982518 -1.297944 C -1.998878 -2.525918 0.963332 H -1.271172 -3.252235 0.634690 C -1.927752 -1.724417 2.139026 H -1.131065 -1.742286 2.871129 C -3.091770 -0.924786 2.188028 H -3.331191 -0.187595 2.940359 C -3.861596 -1.185078 1.028978 H -4.804117 -0.718286 0.775897 C -3.193534 -2.201215 0.286257 H -3.538326 -2.653326 -0.633199 C 1.376718 0.096374 0.264336 C 1.895361 0.881993 -0.953180 C 2.821619 0.278092 -1.825003 C 1.551757 2.215392 -1.210547 C 3.342383 0.960975 -2.922472 H 3.150635 -0.736680 -1.626610 C 2.078327 2.910407 -2.304470 H 0.859096 2.722929 -0.552214 C 2.970247 2.284652 -3.172419 H 4.051817 0.461727 -3.577057 H 1.790150 3.945214 -2.471867 H 3.380177 2.821038 -4.023435 C 2.644258 -0.279291 1.088027 C 3.021487 -1.602662 1.351211 C 3.450146 0.744420 1.619198 C 4.148108 -1.893110 2.128487 H 2.448700 -2.419889 0.929840 C 4.568455 0.459978 2.398547 H 3.201189 1.780862 1.408090 C 4.923300 -0.866335 2.662394 H 4.417877 -2.930383 2.310541 H 5.169045 1.274031 2.796491 H 5.796220 -1.092208 3.268518 C 0.423831 0.900691 1.193392 C 0.466350 -1.122670 -0.079766 H 0.443454 -1.720434 0.834154 C 0.762590 -2.018111 -1.218886 H 0.926226 -1.547318 -2.188394 H 1.930753 -4.872020 -2.282862 C 0.815260 -3.364644 -1.201060 H 0.696340 -3.890822 -0.251300 C 1.045577 -4.233512 -2.406503 H 1.192324 -3.631387 -3.309538 H 0.201127 -4.911749 -2.593054 H 0.366328 0.351262 2.138655 H 0.840455 1.878918 1.437201 C -1.253084 2.135605 3.172832 H -0.227292 2.384802 3.449376 H -1.489511 1.126548 3.507462 H -1.920412 2.835664 3.694923 C -1.512086 2.309641 1.690446 O -2.500899 1.712433 1.156269 C -1.075874 3.638083 1.108537 H -1.166854 3.645203 0.023898 H -1.763785 4.397401 1.506480 H -0.064222 3.919512 1.406927 67 Me2CO_1rTS9-likec, SCF energy in gas phase: -1323.528978 a.u. Zr -1.806094 -0.145175 -0.253629 C -3.690599 1.465997 0.385581 H -4.671166 1.049956 0.568791 C -3.190517 1.918822 -0.870268 H -3.722743 1.915184 -1.811439 C -1.892470 2.440459 -0.646280 H -1.255466 2.897352 -1.387406 C -1.566478 2.258734 0.719420 H -0.629203 2.535003 1.180411 C -2.693686 1.679608 1.362205 H -2.757530 1.386817 2.396498 C -3.106164 -1.847082 -1.759001 H -3.213898 -1.643786 -2.814363 C -2.068398 -2.602557 -1.143802 H -1.243747 -3.082767 -1.653726 C -2.330669 -2.651666 0.246341 H -1.713787 -3.125405 0.994677 C -3.511823 -1.916079 0.501475 H -3.939304 -1.737113 1.476373 C -3.993868 -1.423913 -0.742764 H -4.896616 -0.849112 -0.897423 C 1.788379 -0.217266 0.004695 C 2.211873 1.258934 0.096388 C 2.869662 1.867977 -0.987453 C 2.005759 2.029298 1.246418 C 3.279682 3.199117 -0.932602 H 3.075669 1.283253 -1.879543 C 2.424906 3.362802 1.311298 H 1.516203 1.579172 2.099339 C 3.057769 3.956578 0.220758 H 3.783790 3.642295 -1.787328 H 2.258981 3.933510 2.221521 H 3.383837 4.991706 0.269602 C 3.066683 -1.039615 -0.319903 C 3.236983 -1.752389 -1.514602 C 4.111328 -1.086381 0.620337 C 4.393961 -2.502612 -1.753851 H 2.468702 -1.716915 -2.280995 C 5.265937 -1.826212 0.384078 H 4.014842 -0.528783 1.547420 C 5.412726 -2.547096 -0.805971 H 4.494911 -3.046449 -2.689693 H 6.056711 -1.840692 1.129655 H 6.312050 -3.128031 -0.989913 C 1.118195 -0.785278 1.288625 C 0.725389 -0.444576 -1.049795 H 0.494346 -1.499980 -1.196557 C 0.113841 0.458490 -1.885379 H 0.432802 1.496510 -1.829703 H -1.046313 0.979011 -4.614680 C -1.076460 0.130152 -2.613039 H -1.091945 -0.907744 -2.938815 C -1.619005 1.059934 -3.679823 H -1.585683 2.111856 -3.380434 H -2.661151 0.823829 -3.926101 H 1.037037 -1.867869 1.137782 H 1.787102 -0.640702 2.144819 C -0.121596 -2.103521 3.477208 H 0.946727 -2.088216 3.698897 H -0.337212 -2.919859 2.786461 H -0.659409 -2.308140 4.413906 C -0.650939 -0.776589 2.945160 O -1.778930 -0.765095 2.387212 C -0.204773 0.439102 3.749299 H 0.858406 0.420624 3.996525 H -0.448150 1.370868 3.239434 H -0.767364 0.423325 4.694953 10 CH3COCH3, SCF energy in gas phase: -193.164213 a.u. C 0.000000 -1.292621 -0.614475 H -0.880433 -1.340353 -1.265863 H 0.000706 -2.146350 0.064204 H 0.879574 -1.339750 -1.267056 C 0.000000 0.000000 0.184621 O 0.000000 0.000000 1.400425 C 0.000000 1.292621 -0.614475 H -0.879574 1.339750 -1.267056 H -0.000706 2.146350 0.064204 H 0.880433 1.340353 -1.265863 64 CH3CHO_1rTS11-like, SCF energy in gas phase: -1284.264251 a.u. Zr -1.401531 0.667781 -0.656856 C -1.666714 3.254359 -0.394530 H -1.109858 3.895803 -1.064101 C -1.222142 2.778651 0.868909 H -0.258865 2.979618 1.318927 C -2.242281 1.966097 1.415543 H -2.206734 1.435006 2.356098 C -3.318580 1.925145 0.488048 H -4.242288 1.379829 0.619937 C -2.966624 2.739193 -0.621917 H -3.581300 2.927474 -1.492398 C -1.125285 -1.354137 -2.290517 H -0.207714 -1.923476 -2.264098 C -2.287422 -1.607878 -1.523254 H -2.400841 -2.396651 -0.792992 C -3.255908 -0.623347 -1.845161 H -4.248071 -0.545312 -1.421858 C -2.690754 0.235618 -2.829290 H -3.183463 1.077487 -3.297396 C -1.374424 -0.214731 -3.101248 H -0.687282 0.229246 -3.807584 C 1.417162 0.347865 -0.211245 C 0.708431 1.321545 -1.228053 H 0.892505 2.357656 -0.947326 H 1.047709 1.212959 -2.256633 C 0.244262 -0.308479 0.664240 C 0.283327 -1.748607 0.968889 H 0.492151 -2.417070 0.132060 C 0.080406 -2.332604 2.168351 H -0.086658 -1.699034 3.042200 H 0.146143 0.255623 1.595193 C -3.053343 -2.049470 2.088922 O -3.154313 -0.954726 1.565992 C -3.384355 -2.325898 3.529838 H -4.195711 -3.062582 3.584512 H -2.517482 -2.772612 4.029405 H -3.681374 -1.407766 4.039916 C 0.134449 -3.816378 2.415111 H 0.922373 -4.077926 3.134736 H -0.801486 -4.217157 2.832872 H 0.339386 -4.364206 1.489217 C 2.280179 -0.744368 -0.901425 C 3.123275 -1.550158 -0.111174 C 2.290863 -0.983221 -2.282080 C 3.924569 -2.542620 -0.669063 H 3.154927 -1.390550 0.960736 C 3.094032 -1.979431 -2.850009 H 1.672117 -0.391337 -2.944797 C 3.915482 -2.766503 -2.048310 H 4.563259 -3.139667 -0.023496 H 3.074110 -2.129604 -3.926351 H 4.542577 -3.537211 -2.487501 C 2.401425 1.165936 0.671438 C 3.282841 2.068003 0.047910 C 2.504910 1.022422 2.061911 C 4.207583 2.808226 0.780109 H 3.242646 2.183697 -1.030938 C 3.430851 1.765826 2.802688 H 1.870703 0.312538 2.581269 C 4.283138 2.666306 2.168554 H 4.872675 3.497041 0.265690 H 3.482244 1.632435 3.880257 H 5.000035 3.245875 2.743338 H -2.726815 -2.927728 1.498320 64 CH3CHO_1rTS13-like, SCF energy in gas phase: -1284.256348 a.u. Zr 1.723343 -0.101882 -0.183860 C 3.336856 0.558489 1.752579 H 4.263509 0.009057 1.847334 C 2.095745 0.218395 2.356305 H 1.902461 -0.634282 2.993021 C 1.149430 1.211093 1.991416 H 0.120691 1.262549 2.308851 C 1.788401 2.127931 1.124712 H 1.329906 2.999862 0.681574 C 3.146693 1.725132 0.981030 H 3.892771 2.213385 0.370381 C 2.039413 -2.688166 -0.272418 H 1.385240 -3.289552 0.341609 C 1.815245 -2.306663 -1.624383 H 0.953899 -2.570360 -2.223136 C 2.913743 -1.523787 -2.043084 H 3.036967 -1.065539 -3.014993 C 3.811191 -1.393355 -0.951227 H 4.743279 -0.844486 -0.957735 C 3.276685 -2.138637 0.135965 H 3.732931 -2.270420 1.107221 C -1.347713 0.011920 -0.329359 C -1.842418 1.184583 0.537765 C -2.744556 0.940010 1.590712 C -1.498139 2.520531 0.289521 C -3.242158 1.975034 2.380429 H -3.073664 -0.076321 1.780964 C -2.001542 3.565006 1.071848 H -0.822856 2.755786 -0.524020 C -2.870138 3.298086 2.127808 H -3.933266 1.748320 3.187905 H -1.713438 4.589298 0.848855 H -3.261845 4.106901 2.738034 C -2.627458 -0.616393 -0.949165 C -3.061303 -1.914670 -0.649707 C -3.391949 0.131194 -1.862900 C -4.205182 -2.451441 -1.250675 H -2.516392 -2.510820 0.072992 C -4.527476 -0.401477 -2.468027 H -3.094929 1.149865 -2.096877 C -4.940667 -1.702614 -2.166715 H -4.519116 -3.460485 -0.995365 H -5.095389 0.200915 -3.172613 H -5.826772 -2.120884 -2.636076 C -0.377351 0.433288 -1.464796 C -0.434533 -1.020162 0.408676 H -0.440501 -1.904478 -0.231174 C -0.685253 -1.449172 1.800373 H -0.840605 -0.665037 2.541868 H -1.754243 -3.758593 3.840513 C -0.699957 -2.715107 2.263293 H -0.581632 -3.540294 1.557454 C -0.882597 -3.104145 3.704131 H -1.024511 -2.223666 4.339941 H -0.017863 -3.659371 4.093891 H -0.362002 -0.383136 -2.196368 H -0.735943 1.310437 -2.007502 C 1.603621 1.620552 -2.547093 O 2.573960 1.368471 -1.802785 C 1.130327 3.027803 -2.769898 H 1.269981 3.637566 -1.875441 H 1.750627 3.452886 -3.571923 H 0.091449 3.060679 -3.104900 H 1.254090 0.868195 -3.270272 61 CH2O_1rTS11-like, SCF energy in gas phase: -1244.932442 a.u. Zr -1.455331 0.407582 -0.717122 C -1.838186 2.950492 -1.115141 H -1.333574 3.416821 -1.950649 C -1.334080 2.839949 0.206890 H -0.369031 3.191100 0.548015 C -2.300599 2.160510 0.990457 H -2.217598 1.909870 2.039192 C -3.401740 1.843330 0.154859 H -4.296877 1.326422 0.469761 C -3.116327 2.334834 -1.148651 H -3.765288 2.263843 -2.011931 C -1.233463 -2.088550 -1.439965 H -0.288805 -2.590032 -1.289427 C -2.302491 -2.025699 -0.511140 H -2.303258 -2.456823 0.480605 C -3.349402 -1.269477 -1.094775 H -4.299429 -1.042306 -0.631365 C -2.922621 -0.857243 -2.388204 H -3.502298 -0.277665 -3.095030 C -1.614962 -1.368733 -2.601226 H -1.019764 -1.236624 -3.494382 C 1.342886 0.256032 -0.316092 C 0.591120 0.856265 -1.576427 H 0.759195 1.931947 -1.628485 H 0.918152 0.438261 -2.526708 C 0.222212 -0.043609 0.796767 C 0.268435 -1.282639 1.596362 H 0.467317 -2.208839 1.055966 C 0.062276 -1.385783 2.924424 H -0.109257 -0.476934 3.504909 H 0.172087 0.813877 1.469778 C -3.553442 -1.331636 3.257481 O -3.782191 -0.511410 2.398207 C 0.083091 -2.676530 3.696364 H 0.859557 -2.671505 4.473671 H -0.865177 -2.872915 4.218277 H 0.279896 -3.529856 3.038711 C 2.164460 -1.019646 -0.648056 C 3.038038 -1.542311 0.325383 C 2.116879 -1.688453 -1.878838 C 3.815860 -2.671552 0.083136 H 3.115190 -1.049076 1.287681 C 2.896563 -2.823670 -2.129358 H 1.467893 -1.334196 -2.669909 C 3.751286 -3.323234 -1.150944 H 4.479953 -3.039649 0.860644 H 2.831834 -3.310024 -3.099206 H 4.360710 -4.201302 -1.344950 C 2.373686 1.300868 0.199380 C 3.206029 1.956027 -0.725940 C 2.567460 1.590007 1.557832 C 4.169407 2.874923 -0.316366 H 3.097125 1.735649 -1.783344 C 3.532007 2.514239 1.973669 H 1.976009 1.079519 2.309818 C 4.334160 3.166485 1.040338 H 4.794581 3.364205 -1.058736 H 3.653444 2.717559 3.034515 H 5.081037 3.886681 1.362306 H -3.163860 -2.341378 3.023139 H -3.720260 -1.119777 4.333037 61 CH2O_1rTS13-like, SCF energy in gas phase: -1244.925129 a.u. Zr 1.724124 -0.124160 -0.211815 C 3.344353 1.542538 0.960901 H 4.271820 1.157677 1.362269 C 2.109021 1.639477 1.653624 H 1.919752 1.337251 2.674779 C 1.159741 2.219865 0.772284 H 0.131383 2.448388 1.001756 C 1.791396 2.433419 -0.475145 H 1.333583 2.871411 -1.350449 C 3.149168 2.013818 -0.357280 H 3.894188 2.048934 -1.139217 C 2.159927 -2.319651 1.123837 H 1.576405 -2.476737 2.019908 C 1.824753 -2.756410 -0.187056 H 0.934093 -3.303293 -0.465468 C 2.847426 -2.330072 -1.062738 H 2.884552 -2.500002 -2.130655 C 3.816326 -1.617318 -0.304780 H 4.720435 -1.167107 -0.692113 C 3.397906 -1.636913 1.052655 H 3.925568 -1.202627 1.890557 C -1.289108 -0.145701 -0.361775 C -1.868833 1.281554 -0.273914 C -2.787568 1.593988 0.746529 C -1.588484 2.289454 -1.207650 C -3.364555 2.858178 0.849680 H -3.065638 0.826863 1.461366 C -2.170425 3.558037 -1.114669 H -0.901892 2.094252 -2.022576 C -3.056361 3.853421 -0.081166 H -4.066814 3.062388 1.653551 H -1.927728 4.313549 -1.857615 H -3.508704 4.838185 -0.006173 C -2.517708 -1.078257 -0.541876 C -2.984483 -1.925562 0.472260 C -3.208267 -1.084025 -1.766248 C -4.090316 -2.757369 0.266545 H -2.491863 -1.930182 1.438279 C -4.307771 -1.912920 -1.976117 H -2.877685 -0.425236 -2.564369 C -4.754897 -2.760221 -0.958136 H -4.430154 -3.403630 1.071986 H -4.819770 -1.896448 -2.934994 H -5.611688 -3.408640 -1.118974 C -0.275944 -0.347878 -1.525932 C -0.375196 -0.562651 0.847425 H -0.373980 -1.654616 0.841796 C -0.617716 -0.105780 2.231357 H -0.786316 0.961113 2.380472 H -1.627943 -0.831389 5.248495 C -0.604174 -0.870848 3.341025 H -0.466032 -1.949551 3.238966 C -0.774746 -0.357921 4.743988 H -0.940191 0.724702 4.755314 H 0.105344 -0.566262 5.368529 H -0.296093 -1.411302 -1.793791 H -0.561639 0.187979 -2.437417 C 1.726832 0.004030 -3.359750 O 2.667194 0.269750 -2.623097 H 1.273079 0.773554 -4.009389 H 1.339609 -1.020527 -3.474708 2 HCl, SCF energy in gas phase: -460.800777 a.u. Cl 0.000000 0.000000 0.071441 H 0.000000 0.000000 -1.214502 23 [Zr]Cl2, SCF energy in gas phase: -1354.251515 a.u. Zr 0.000062 -0.096796 -0.000090 C -2.567470 -0.185421 0.236390 H -3.005697 -1.143400 0.479462 C -2.320844 0.313312 -1.064184 H -2.533814 -0.200229 -1.990389 C -1.671979 1.569589 -0.940300 H -1.363466 2.208333 -1.757201 C -1.560937 1.867739 0.450820 H -1.142542 2.769543 0.876219 C -2.108311 0.782262 1.174239 H -2.147139 0.686503 2.250501 C 2.319935 0.316322 1.064849 H 2.531896 -0.194115 1.993000 C 2.567563 -0.186926 -0.233834 H 3.005753 -1.145840 -0.473275 C 2.109707 0.777801 -1.175350 H 2.149543 0.678372 -2.251241 C 1.561900 1.865838 -0.456123 H 1.144254 2.766354 -0.884984 C 1.671673 1.572392 0.936114 H 1.362643 2.213955 1.750599 Cl -0.052231 -1.672284 1.879122 Cl 0.051565 -1.676251 -1.875876 57 1rTS14, SCF energy in gas phase: -1130.414339 a.u. Zr -1.763514 0.224029 -0.179686 C -3.693304 -1.501233 -0.324495 H -4.657961 -1.220273 0.076382 C -2.652315 -2.148069 0.386706 H -2.687081 -2.442584 1.427403 C -1.563135 -2.343840 -0.504262 H -0.617623 -2.809178 -0.267294 C -1.934239 -1.812612 -1.766924 H -1.338153 -1.826777 -2.667013 C -3.245850 -1.281984 -1.653912 H -3.813174 -0.813460 -2.448064 C -2.431501 2.147459 1.453408 H -2.072506 2.093754 2.472736 C -1.781363 2.789810 0.370989 H -0.825516 3.294932 0.413003 C -2.582035 2.624647 -0.788257 H -2.354267 3.001644 -1.776535 C -3.733173 1.881062 -0.421796 H -4.544178 1.597749 -1.079633 C -3.637098 1.578008 0.963743 H -4.366675 1.034218 1.549580 C 1.072252 0.297905 -0.274227 C 1.837374 -1.011237 -0.577437 C 2.890343 -1.397442 0.273685 C 1.581971 -1.836708 -1.679960 C 3.633011 -2.552929 0.045424 H 3.147313 -0.767707 1.117720 C 2.322418 -3.000696 -1.915986 H 0.801154 -1.578850 -2.382898 C 3.350171 -3.369032 -1.052673 H 4.440799 -2.812483 0.724465 H 2.092515 -3.611595 -2.785089 H 3.929478 -4.269715 -1.235162 C 2.146777 1.415277 -0.156688 C 2.432808 2.115192 1.021913 C 2.893577 1.746958 -1.303286 C 3.413052 3.114880 1.054923 H 1.898212 1.885503 1.936683 C 3.869653 2.738229 -1.275600 H 2.703108 1.211417 -2.228762 C 4.134369 3.434317 -0.091634 H 3.609237 3.638543 1.986983 H 4.427495 2.968763 -2.179475 H 4.894405 4.210073 -0.067055 C 0.061924 0.725970 -1.424425 C 0.169410 0.161562 1.054174 H 0.112864 1.187261 1.433657 C 0.657182 -0.665281 2.204024 H 1.448788 -0.213095 2.814159 H 0.023012 -2.888599 4.502379 C 0.245502 -1.874866 2.604160 H -0.536934 -2.380110 2.043868 C 0.806080 -2.624805 3.779204 H 1.565756 -2.037136 4.304617 H 1.270299 -3.568978 3.464641 H 0.136853 1.802648 -1.587145 H 0.270169 0.249613 -2.381456 57 1rIM12, SCF energy in gas phase: -1130.419019 a.u. Zr -1.802186 0.154403 -0.184507 C -3.595324 -1.677421 0.000200 H -4.507531 -1.445372 0.533686 C -2.417164 -2.231950 0.560064 H -2.248686 -2.480562 1.599422 C -1.467778 -2.387096 -0.481890 H -0.467622 -2.774705 -0.364137 C -2.054373 -1.925742 -1.687786 H -1.592246 -1.923101 -2.665217 C -3.368249 -1.473645 -1.389237 H -4.081809 -1.074160 -2.098541 C -2.449518 2.095134 1.433359 H -2.087356 2.055963 2.452270 C -1.798653 2.718891 0.339042 H -0.838870 3.217342 0.371513 C -2.609975 2.549940 -0.811886 H -2.386439 2.914818 -1.805621 C -3.762483 1.814904 -0.431695 H -4.581356 1.532869 -1.080489 C -3.662085 1.530389 0.958149 H -4.393570 1.001056 1.554369 C 1.021675 0.310582 -0.278805 C 1.955042 -0.880204 -0.616690 C 3.145798 -1.054248 0.112554 C 1.688934 -1.813688 -1.628704 C 4.020148 -2.105930 -0.152566 H 3.394055 -0.352552 0.900093 C 2.558678 -2.876307 -1.895134 H 0.792013 -1.727590 -2.228532 C 3.731061 -3.029738 -1.159050 H 4.931308 -2.202760 0.431634 H 2.314946 -3.578353 -2.688244 H 4.411400 -3.850285 -1.368509 C 1.946927 1.548516 -0.088389 C 2.298276 2.071560 1.164051 C 2.525650 2.147965 -1.222199 C 3.166391 3.163045 1.280251 H 1.910142 1.616288 2.068602 C 3.392184 3.232674 -1.112003 H 2.296716 1.749397 -2.205631 C 3.713562 3.754024 0.144183 H 3.414779 3.543957 2.267418 H 3.819993 3.670993 -2.009833 H 4.385154 4.603216 0.233008 C -0.001189 0.632389 -1.458788 C 0.147583 0.055556 1.044925 H 0.076887 1.018988 1.549410 C 0.405527 -0.956411 2.098515 H 0.070455 -0.604997 3.080492 H 0.483444 -4.010778 3.222035 C 0.901435 -2.208664 2.089070 H 1.266090 -2.657797 1.170587 C 1.025344 -3.060097 3.323515 H 0.634033 -2.545880 4.208458 H 2.071486 -3.325810 3.529353 H 0.032011 1.695072 -1.699044 H 0.223480 0.092035 -2.376619 59 1rTS15, SCF energy in gas phase: -1591.217369 a.u. Zr 1.696885 0.126249 -0.135957 C 3.327278 -1.791130 -0.669674 H 4.199367 -1.580492 -1.273184 C 2.057941 -2.204457 -1.150249 H 1.771268 -2.347255 -2.183073 C 1.208592 -2.398067 -0.029808 H 0.177042 -2.710674 -0.070619 C 1.940985 -2.076314 1.138184 H 1.584549 -2.123446 2.156996 C 3.252581 -1.685208 0.742581 H 4.049789 -1.383190 1.408019 C 2.162438 1.828734 -2.059518 H 1.629254 1.721152 -2.994601 C 1.758787 2.618223 -0.950272 H 0.848907 3.199791 -0.883399 C 2.738254 2.490507 0.062825 H 2.712183 2.952474 1.040362 C 3.751429 1.613750 -0.411840 H 4.642915 1.323494 0.128051 C 3.398810 1.216577 -1.731310 H 3.978625 0.576654 -2.382085 C -1.202233 0.325586 0.199643 C -1.958496 -0.916167 0.728847 C -3.194198 -1.277696 0.160473 C -1.502869 -1.688478 1.807148 C -3.922678 -2.368456 0.630572 H -3.593372 -0.692597 -0.659908 C -2.228399 -2.785674 2.282441 H -0.570448 -1.436070 2.296091 C -3.442263 -3.134353 1.695263 H -4.873637 -2.615518 0.166465 H -1.841216 -3.358629 3.120691 H -4.011694 -3.981546 2.066597 C -2.271198 1.447079 0.032733 C -2.754522 1.857785 -1.217547 C -2.816998 2.061910 1.173491 C -3.729312 2.855121 -1.326826 H -2.384484 1.385622 -2.121197 C -3.785995 3.057245 1.068817 H -2.481866 1.754539 2.159095 C -4.245864 3.465098 -0.186033 H -4.083112 3.150004 -2.311262 H -4.184021 3.514880 1.970549 H -4.999035 4.243338 -0.269895 C -0.122294 0.840470 1.247099 C -0.400608 0.122459 -1.149747 H -0.348696 1.121751 -1.582522 C -0.746668 -0.789595 -2.268198 H -0.417534 -0.385247 -3.231950 H -1.040639 -3.738084 -3.609406 C -1.318219 -2.006992 -2.335166 H -1.679737 -2.500555 -1.438894 C -1.530665 -2.754879 -3.623276 H -1.140250 -2.198082 -4.482327 H -2.596280 -2.947163 -3.808341 H -0.074844 1.931278 1.173635 H -0.483758 0.636238 2.257681 Cl 2.325279 0.778860 3.142275 H 1.263899 0.658293 2.214111 59 1rIM13, SCF energy in gas phase: -1591.308324 a.u. Zr -1.936988 0.178849 -0.172040 C -3.323762 -0.853559 1.722854 H -4.199345 -0.325955 2.075056 C -2.001878 -0.693981 2.214698 H -1.688019 -0.022046 3.000457 C -1.157327 -1.591430 1.503608 H -0.095075 -1.711256 1.647727 C -1.956238 -2.287436 0.566381 H -1.601015 -3.014844 -0.147587 C -3.293488 -1.823940 0.689029 H -4.134413 -2.146295 0.089326 C -2.009929 2.796238 -0.130066 H -1.127505 3.346102 0.163438 C -2.360637 2.434876 -1.454747 H -1.782226 2.636815 -2.346471 C -3.608257 1.762123 -1.409101 H -4.133097 1.344753 -2.256465 C -4.010524 1.672420 -0.056029 H -4.927594 1.225539 0.302082 C -3.013364 2.308446 0.743500 H -3.041954 2.436660 1.817371 C 1.622264 0.081891 -0.726780 C 1.778013 -1.410535 -0.344999 C 2.605580 -1.821781 0.714852 C 1.108274 -2.419636 -1.056372 C 2.735027 -3.166030 1.068287 H 3.185094 -1.081717 1.254994 C 1.240268 -3.768049 -0.712574 H 0.466819 -2.163126 -1.890812 C 2.049030 -4.151035 0.356690 H 3.385794 -3.441253 1.893981 H 0.711746 -4.519638 -1.293426 H 2.153780 -5.198873 0.623045 C 2.977267 0.830957 -0.539102 C 3.068839 2.154563 -0.087386 C 4.166918 0.223597 -0.982328 C 4.289969 2.833855 -0.058283 H 2.182245 2.672294 0.254800 C 5.388138 0.895465 -0.954820 H 4.139237 -0.795667 -1.354712 C 5.458727 2.208918 -0.487682 H 4.320741 3.857819 0.304960 H 6.284961 0.390108 -1.303364 H 6.408481 2.735705 -0.462324 C 1.358798 0.211294 -2.257687 C 0.423126 0.811432 -0.000643 H 0.303740 1.730662 -0.584064 C 0.538971 1.249227 1.423219 H 0.021497 2.191689 1.626989 H 0.724069 0.669865 4.626008 C 1.144471 0.711580 2.499136 H 1.690821 -0.221881 2.414118 C 1.141358 1.342901 3.863858 H 0.558153 2.270636 3.878794 H 2.159092 1.587453 4.196936 H 1.397532 1.267379 -2.542267 H 2.127614 -0.313321 -2.831309 Cl -2.150156 -0.919868 -2.374751 H 0.383203 -0.178053 -2.549973 61 1rTS16, SCF energy in gas phase: -2052.100271 a.u. Zr 1.925850 0.160094 -0.571963 C 3.453560 1.408215 1.024485 H 4.486260 1.098762 1.109059 C 2.362920 0.909910 1.794978 H 2.402229 0.138210 2.553558 C 1.195448 1.611602 1.393782 H 0.203430 1.476677 1.798678 C 1.560054 2.517563 0.364035 H 0.894925 3.182422 -0.164025 C 2.956560 2.397438 0.142276 H 3.529920 2.945117 -0.592966 C 2.154154 -2.321807 -1.377104 H 1.302048 -2.845076 -1.790167 C 3.094371 -1.572258 -2.119008 H 3.060912 -1.380146 -3.181479 C 4.059962 -1.057882 -1.211412 H 4.911487 -0.443849 -1.474656 C 3.732038 -1.533223 0.089438 H 4.285463 -1.356629 1.000336 C 2.547058 -2.296178 -0.005270 H 2.063040 -2.779383 0.832059 C -1.776429 0.370144 -0.792292 C -2.016900 1.478780 0.261053 C -2.619511 1.191518 1.498862 C -1.710862 2.824242 0.005499 C -2.839059 2.179719 2.458188 H -2.964990 0.185041 1.700136 C -1.935674 3.823013 0.958292 H -1.299246 3.115236 -0.953459 C -2.487304 3.505435 2.197319 H -3.302280 1.913014 3.403993 H -1.682277 4.852743 0.721261 H -2.659972 4.278724 2.939944 C -3.073216 -0.491477 -0.931993 C -3.060236 -1.856813 -1.250310 C -4.328716 0.141220 -0.885223 C -4.242575 -2.566720 -1.477717 H -2.121226 -2.390155 -1.332917 C -5.511353 -0.560854 -1.114297 H -4.385097 1.201186 -0.661081 C -5.476931 -1.924951 -1.406533 H -4.190381 -3.626007 -1.714184 H -6.461803 -0.036760 -1.062593 H -6.396670 -2.476019 -1.579759 C -1.603102 1.000095 -2.202706 C -0.503374 -0.548583 -0.548608 H -0.260807 -0.974964 -1.532389 C -0.540874 -1.649054 0.388023 H -0.121334 -2.576643 -0.007379 H -1.358098 -3.229900 3.280731 C -0.969731 -1.784405 1.705928 H -1.449616 -0.931482 2.177060 C -1.453838 -3.145648 2.195260 H -0.871393 -3.958097 1.746771 H -2.505558 -3.301057 1.926805 H -1.545551 0.206813 -2.953333 H -2.463138 1.627041 -2.451689 Cl 1.918251 1.311520 -2.748221 H -0.693861 1.595620 -2.288875 Cl 1.404846 -2.041121 3.457961 H 0.268286 -1.805210 2.433832 59 1rTS17, SCF energy in gas phase: -1591.217849 a.u. Zr 1.667829 -0.349586 -0.320543 C 3.473639 1.273254 -1.187518 H 4.480425 1.151127 -0.810891 C 2.479772 2.124673 -0.643969 H 2.594657 2.741313 0.234983 C 1.307203 1.997784 -1.424471 H 0.374898 2.520500 -1.271667 C 1.587024 1.089355 -2.484463 H 0.911142 0.803660 -3.276235 C 2.922436 0.648339 -2.342165 H 3.436484 -0.033019 -3.006482 C 2.468215 -2.266669 1.231286 H 2.258365 -2.158881 2.286633 C 1.645370 -2.900642 0.275460 H 0.687421 -3.363476 0.468995 C 2.268892 -2.783178 -0.995790 H 1.881827 -3.164174 -1.931362 C 3.498462 -2.099148 -0.813659 H 4.220955 -1.874569 -1.585886 C 3.614732 -1.756161 0.557556 H 4.436744 -1.226188 1.018961 C -1.326466 -0.366295 -0.235091 C -2.018672 0.950787 -0.651648 C -2.877321 1.596889 0.258281 C -1.930468 1.501481 -1.937437 C -3.576700 2.751514 -0.085357 H -3.018157 1.174178 1.246438 C -2.631521 2.659500 -2.291450 H -1.314400 1.026026 -2.690027 C -3.452693 3.297328 -1.365360 H -4.230524 3.219397 0.645869 H -2.534200 3.054650 -3.299209 H -3.998849 4.195916 -1.637755 C -2.497942 -1.350562 0.046712 C -2.901047 -1.725018 1.334270 C -3.216819 -1.880137 -1.039518 C -3.975266 -2.598946 1.533684 H -2.377133 -1.333781 2.200204 C -4.285836 -2.751440 -0.846994 H -2.933187 -1.598792 -2.049479 C -4.671814 -3.119054 0.445418 H -4.262744 -2.871199 2.545979 H -4.821342 -3.143935 -1.707551 H -5.504118 -3.800175 0.598362 C -0.358747 -0.981942 -1.290697 C -0.358437 -0.242978 1.011133 H -0.319907 -1.251748 1.427701 C -0.504271 0.683565 2.128251 H -0.600470 0.221613 3.117974 H 0.175938 3.637793 3.533251 C -0.356904 2.044498 2.164306 H -0.229840 2.577737 1.222323 C -0.611950 2.890052 3.385056 H -0.674860 2.277182 4.290409 H -1.557080 3.439681 3.288678 H -0.445259 -2.068709 -1.249456 H -0.562816 -0.700563 -2.323853 Cl 2.572684 0.998247 2.396448 H 1.199998 1.440603 2.380234 59 1rIM14, SCF energy in gas phase: -1591.307475 a.u. Zr -2.086938 -0.109902 0.037418 C -4.060793 -0.147329 1.648057 H -5.002587 0.243292 1.285832 C -3.067622 0.588152 2.348317 H -3.100773 1.646184 2.564956 C -2.002971 -0.290083 2.649651 H -1.088548 -0.027728 3.163031 C -2.341974 -1.582510 2.159157 H -1.731068 -2.472026 2.235731 C -3.619861 -1.498659 1.559048 H -4.166015 -2.317346 1.111527 C -2.018176 -0.052251 -2.553047 H -1.323070 0.642960 -2.999563 C -1.736149 -1.391313 -2.187896 H -0.805452 -1.913645 -2.347440 C -2.891356 -1.931256 -1.566564 H -2.998623 -2.940873 -1.192294 C -3.902747 -0.927019 -1.579040 H -4.909025 -1.031342 -1.196225 C -3.360719 0.229902 -2.186791 H -3.864967 1.177758 -2.315800 C 1.489954 -0.369720 -0.199683 C 2.062695 0.749870 0.696178 C 3.416905 1.108428 0.568465 C 1.298982 1.434410 1.647120 C 3.975983 2.118130 1.347812 H 4.039604 0.585937 -0.150716 C 1.854837 2.449068 2.433066 H 0.249174 1.201033 1.761895 C 3.195689 2.797127 2.287837 H 5.025223 2.372629 1.224315 H 1.230740 2.967819 3.155815 H 3.630157 3.583559 2.898454 C 2.505841 -1.554480 -0.126925 C 3.250109 -1.997169 -1.228889 C 2.716613 -2.208834 1.100411 C 4.145239 -3.067408 -1.119315 H 3.151340 -1.496136 -2.185472 C 3.606241 -3.273584 1.214279 H 2.187723 -1.867955 1.985001 C 4.323607 -3.716518 0.099165 H 4.706026 -3.384894 -1.994536 H 3.745345 -3.755807 2.178309 H 5.017538 -4.547812 0.185458 C 0.108628 -0.930256 0.326534 C 1.333779 0.055361 -1.656790 H 1.123922 -0.802503 -2.294822 C 1.377807 1.231299 -2.302004 H 1.217594 1.161775 -3.381894 H 2.908472 4.347764 -2.223067 C 1.590977 2.649577 -1.841611 H 1.666652 2.721002 -0.758286 C 2.823165 3.292235 -2.501125 H 2.766749 3.237918 -3.594763 H 3.742196 2.785710 -2.189626 H 0.012637 -1.946988 -0.080026 H 0.229189 -1.082533 1.401695 Cl -1.842867 2.323100 -0.107772 H 0.698017 3.224610 -2.124606 61 1rTS18, SCF energy in gas phase: -2052.08049 a.u. Zr 2.289027 -0.118513 0.101555 C 4.171572 1.583954 0.444652 H 5.137594 1.349737 0.018325 C 3.749920 1.277927 1.757897 H 4.314500 0.722581 2.491986 C 2.426299 1.765988 1.922947 H 1.824568 1.668263 2.816747 C 2.051142 2.426178 0.724895 H 1.104519 2.915886 0.538820 C 3.111306 2.291664 -0.203161 H 3.134866 2.702743 -1.203440 C 2.634576 -2.187616 -1.366274 H 2.479793 -3.139121 -0.879296 C 1.634193 -1.426276 -2.010315 H 0.598644 -1.713925 -2.116540 C 2.220520 -0.200166 -2.441995 H 1.717530 0.592973 -2.980449 C 3.593666 -0.224805 -2.085377 H 4.319507 0.547604 -2.297478 C 3.845877 -1.441432 -1.396923 H 4.793793 -1.754121 -0.979128 C -1.617846 0.279751 -0.294451 C -2.650358 -0.181551 0.754428 C -4.012461 0.057420 0.497401 C -2.305051 -0.755351 1.982153 C -4.993687 -0.288771 1.421728 H -4.302282 0.522420 -0.440069 C -3.289337 -1.100732 2.914814 H -1.270554 -0.972039 2.216768 C -4.635137 -0.872501 2.640479 H -6.038672 -0.097484 1.193615 H -2.992462 -1.555670 3.855533 H -5.397753 -1.142281 3.365494 C -1.875342 1.812543 -0.487838 C -2.221526 2.386409 -1.718095 C -1.768730 2.672265 0.621706 C -2.418620 3.766708 -1.844745 H -2.362636 1.758108 -2.589877 C -1.960264 4.046341 0.498863 H -1.560911 2.253763 1.602187 C -2.279381 4.605404 -0.742657 H -2.689039 4.178706 -2.813293 H -1.874231 4.680859 1.376877 H -2.431727 5.676257 -0.841007 C -0.116424 0.157053 0.207087 C -1.714051 -0.418989 -1.646008 H -1.110174 0.093479 -2.395552 C -2.331724 -1.525572 -2.085159 H -2.169551 -1.743876 -3.144215 H -5.167556 -3.465723 -1.600202 C -3.197272 -2.550434 -1.405369 H -3.285448 -2.364118 -0.336904 C -4.589666 -2.652645 -2.051018 H -4.519629 -2.849422 -3.127364 H -5.155423 -1.724631 -1.919213 H 0.373098 0.890270 -0.482885 H -0.082357 0.641306 1.189160 Cl 2.858388 -1.716582 1.857724 H -2.686201 -3.517683 -1.501724 Cl -0.211834 -2.916815 0.434014 H -0.027475 -1.463175 0.303386 38 (Z)1p, SCF energy in gas phase: -697.966277 a.u. C 0.234186 0.129283 1.055097 C 1.611819 0.072853 0.346136 C 2.517496 -0.970488 0.599156 C 1.988708 1.041736 -0.594762 C 3.747288 -1.040248 -0.056382 H 2.266233 -1.747809 1.311648 C 3.217085 0.975333 -1.254116 H 1.319179 1.867477 -0.803403 C 4.105435 -0.065438 -0.987338 H 4.425658 -1.859588 0.164773 H 3.479402 1.745009 -1.974720 H 5.063775 -0.116134 -1.495918 C -0.823924 -0.730711 0.321605 C -0.516553 -1.541893 -0.777721 C -2.141847 -0.761497 0.809966 C -1.490660 -2.349716 -1.372470 H 0.489443 -1.544217 -1.180559 C -3.113302 -1.568031 0.221623 H -2.413198 -0.133982 1.653244 C -2.791995 -2.369202 -0.876687 H -1.223501 -2.964977 -2.227211 H -4.123771 -1.569872 0.621128 H -3.548064 -2.997647 -1.338201 C 0.363608 -0.449611 2.496707 C -0.201455 1.588495 1.235037 H 0.184085 2.023306 2.157471 C -0.930951 2.406487 0.464342 H -1.086424 3.412972 0.858720 H -3.489568 2.366796 -1.891839 C -1.561444 2.182445 -0.885120 H -1.363579 1.174355 -1.253135 C -3.074543 2.455428 -0.882871 H -3.295006 3.464791 -0.517184 H -3.597906 1.742884 -0.238753 H -0.562795 -0.284672 3.052546 H 0.549161 -1.525692 2.487745 H -1.085513 2.873803 -1.596977 H 1.178676 0.041854 3.037416 57 1rTS19, SCF energy in gas phase: -1130.409426 a.u. C -2.251608 -0.147405 -0.470680 C -2.573248 1.324016 -0.339233 C -2.731577 1.907736 0.927690 C -2.767599 2.130320 -1.469021 C -3.068629 3.254526 1.059078 H -2.574940 1.302739 1.815393 C -3.108063 3.478942 -1.341481 H -2.651697 1.696132 -2.458114 C -3.259728 4.046310 -0.076035 H -3.180339 3.687308 2.049614 H -3.255868 4.084159 -2.231943 H -3.523097 5.095407 0.026014 C -3.428755 -1.054421 -0.185129 C -3.631100 -1.600491 1.089825 C -4.366419 -1.341364 -1.187817 C -4.737561 -2.408972 1.357427 H -2.911525 -1.391148 1.876942 C -5.472601 -2.149530 -0.925456 H -4.222838 -0.925661 -2.181679 C -5.662466 -2.686603 0.349902 H -4.875285 -2.823239 2.352632 H -6.186434 -2.361615 -1.716954 H -6.522742 -3.317486 0.555194 C -1.268905 -0.579769 -1.541518 C -0.851403 -0.660345 -0.093669 H -0.875387 -1.666554 0.324521 C 0.227438 0.220141 0.503586 H 0.063971 1.262859 0.211776 C 0.328182 0.101971 1.977560 H 0.167795 -0.905583 2.369703 C 0.617993 1.058178 2.882680 H 0.758385 2.097647 2.596949 H 0.699962 0.828924 3.940853 H -1.470969 -1.502024 -2.080195 H -0.802397 0.193331 -2.145220 H 1.984874 -0.114400 -2.025805 Zr 2.425689 -0.207718 -0.240996 C 2.999810 -2.475527 -1.330079 H 3.088108 -2.521366 -2.405989 C 1.815310 -2.714874 -0.580742 H 0.844887 -2.951911 -0.993892 C 2.123349 -2.565106 0.791326 H 1.436004 -2.693636 1.615778 C 3.494804 -2.204214 0.900683 H 4.039984 -2.044211 1.821673 C 4.037647 -2.168427 -0.415440 H 5.064853 -1.944991 -0.671648 C 3.256604 2.040359 -1.191421 H 2.876556 2.368162 -2.148143 C 2.686963 2.320103 0.078926 H 1.802346 2.913629 0.262298 C 3.502785 1.708808 1.070400 H 3.331045 1.735672 2.137530 C 4.574638 1.053633 0.411846 H 5.370160 0.499557 0.892611 C 4.419352 1.252641 -0.984789 H 5.065767 0.863208 -1.760585 57 1rIM15, SCF energy in gas phase: -1130.41101 a.u. C 2.076808 -0.148431 0.403773 C 2.444782 1.314584 0.296936 C 2.684590 1.902938 -0.954503 C 2.606497 2.103297 1.444240 C 3.070555 3.239580 -1.053661 H 2.547934 1.313078 -1.855316 C 2.995865 3.441116 1.348507 H 2.428726 1.663501 2.421831 C 3.229623 4.014175 0.098027 H 3.244886 3.677759 -2.032611 H 3.117752 4.033266 2.251528 H 3.531012 5.055055 0.020556 C 3.251957 -1.087545 0.234036 C 3.591082 -1.598116 -1.026583 C 4.051095 -1.436686 1.331859 C 4.697652 -2.433739 -1.187026 H 2.978910 -1.340081 -1.886706 C 5.157092 -2.272596 1.175919 H 3.800508 -1.048651 2.315648 C 5.484830 -2.773944 -0.085606 H 4.943175 -2.820607 -2.172341 H 5.762761 -2.533351 2.039659 H 6.344944 -3.426072 -0.208276 C 0.997249 -0.543414 1.386495 C 0.714495 -0.635704 -0.110424 H 0.762061 -1.651074 -0.501297 C -0.298979 0.247802 -0.810670 H -0.130567 1.291480 -0.520353 C -0.282874 0.131915 -2.286829 H -0.237784 -0.887806 -2.677544 C -0.328914 1.126943 -3.189363 H -0.334806 2.172650 -2.890197 H -0.354145 0.925947 -4.256196 H 1.116339 -1.465129 1.948579 H 0.517428 0.252646 1.948122 H -1.981372 -0.333657 2.145299 Zr -2.309854 -0.227055 0.330867 C -3.123799 -2.554383 1.107805 H -3.319567 -2.703524 2.160047 C -1.885533 -2.784042 0.450502 H -0.977134 -3.133274 0.922475 C -2.045667 -2.470711 -0.921611 H -1.291740 -2.566346 -1.688882 C -3.376976 -2.014170 -1.114352 H -3.817912 -1.719223 -2.057285 C -4.045613 -2.083163 0.141614 H -5.080615 -1.827039 0.323279 C -3.380371 1.801181 1.517278 H -3.307194 1.878600 2.592129 C -2.465047 2.337208 0.573656 H -1.562700 2.886854 0.809132 C -2.931913 2.025562 -0.729225 H -2.443383 2.273936 -1.661268 C -4.128581 1.277564 -0.594995 H -4.738417 0.903848 -1.406773 C -4.404522 1.135889 0.796275 H -5.257231 0.630762 1.229620 57 1rTS20, SCF energy in gas phase: -1130.401653 a.u. C -2.255030 -0.337996 -0.375661 C -2.690849 1.082275 -0.666519 C -3.281580 1.847911 0.353328 C -2.571657 1.666416 -1.934913 C -3.720084 3.148467 0.118275 H -3.400455 1.413421 1.340449 C -3.004864 2.973771 -2.174072 H -2.152648 1.095287 -2.757059 C -3.579838 3.721663 -1.148418 H -4.170694 3.717750 0.926771 H -2.899605 3.399940 -3.168163 H -3.920605 4.736607 -1.332738 C -3.344301 -1.191923 0.238851 C -3.365944 -1.493883 1.606732 C -4.386574 -1.678582 -0.565366 C -4.394793 -2.262880 2.156988 H -2.570077 -1.122360 2.246343 C -5.413975 -2.447692 -0.021229 H -4.386879 -1.446640 -1.627305 C -5.421480 -2.743686 1.344571 H -4.392031 -2.485073 3.220743 H -6.209836 -2.817107 -0.662350 H -6.221067 -3.343645 1.769859 C -1.309946 -1.036138 -1.333102 C -0.797973 -0.662225 0.031180 H -0.753524 -1.494491 0.733694 C 0.281749 0.384998 0.279419 H 0.300864 1.108821 -0.569095 C -0.022835 1.126045 1.534706 H -0.221035 0.484318 2.398431 C -0.101407 2.451516 1.720340 H 0.038130 3.153009 0.901122 H -0.325875 2.876312 2.694511 H -1.501431 -2.080922 -1.563591 H -0.940144 -0.461995 -2.176217 H 2.880353 1.326432 -1.426490 Zr 2.575334 0.001419 -0.176756 C 3.250195 -1.108222 -2.413431 H 3.635258 -0.488020 -3.209814 C 1.886985 -1.447821 -2.204111 H 1.058456 -1.126508 -2.817615 C 1.806196 -2.288567 -1.065712 H 0.903339 -2.717071 -0.656764 C 3.117696 -2.450268 -0.549549 H 3.395640 -3.056583 0.302155 C 4.010665 -1.725212 -1.391255 H 5.084870 -1.671869 -1.281655 C 4.360223 1.616222 0.758966 H 4.791836 2.354030 0.098125 C 3.201163 1.789767 1.561033 H 2.576205 2.670117 1.600835 C 2.979865 0.593676 2.287484 H 2.175151 0.422460 2.987754 C 3.986238 -0.336451 1.916951 H 4.109576 -1.335441 2.313791 C 4.845385 0.303037 0.978278 H 5.723508 -0.132838 0.521935 57 1r'FTS2, SCF energy in gas phase: -1130.412 a.u. C -2.413894 -0.078392 -0.554188 C -2.885879 1.344749 -0.359763 C -3.032077 1.859530 0.938718 C -3.224459 2.165916 -1.442697 C -3.493973 3.158207 1.145035 H -2.780086 1.233515 1.789599 C -3.690526 3.467389 -1.238795 H -3.128274 1.782643 -2.454425 C -3.825262 3.968521 0.055593 H -3.596092 3.538928 2.157558 H -3.949746 4.086418 -2.093337 H -4.186371 4.980332 0.216320 C -3.410753 -1.117968 -0.087676 C -3.271571 -1.765290 1.146864 C -4.524619 -1.425720 -0.882612 C -4.217789 -2.699444 1.575169 H -2.415029 -1.537579 1.775720 C -5.469926 -2.358711 -0.458708 H -4.646235 -0.927342 -1.840767 C -5.319243 -2.999869 0.773586 H -4.091674 -3.192465 2.535193 H -6.323930 -2.587074 -1.090509 H -6.054081 -3.728449 1.104009 C -1.560994 -0.418851 -1.761695 C -0.930532 -0.421346 -0.393205 H -0.749774 -1.398561 0.039432 C 0.066149 0.640937 0.001917 H -0.261394 1.627533 -0.325396 C 0.621254 0.685311 1.337353 H 0.807069 1.690203 1.703424 C 1.241153 -0.365894 2.091686 H 0.857189 -1.382172 2.021860 H 1.572966 -0.103113 3.091738 H -1.735938 -1.368550 -2.258791 H -1.279264 0.391521 -2.429180 H 1.049450 0.532329 -1.035027 Zr 2.501332 -0.100451 0.078426 C 4.750183 0.911738 0.809167 H 5.450280 0.275925 1.335622 C 3.768638 1.734441 1.408094 H 3.585508 1.833896 2.469081 C 3.055568 2.391128 0.366439 H 2.256065 3.107685 0.495730 C 3.603775 1.979223 -0.880226 H 3.303492 2.331159 -1.857185 C 4.652556 1.061855 -0.602360 H 5.277783 0.572781 -1.336602 C 3.018364 -2.601667 0.418260 H 3.212284 -2.959268 1.419784 C 1.753293 -2.573687 -0.236200 H 0.820089 -2.920885 0.184502 C 1.939535 -2.072246 -1.548235 H 1.167562 -1.929242 -2.291662 C 3.314154 -1.774973 -1.712211 H 3.776054 -1.380399 -2.607483 C 3.981170 -2.116352 -0.499728 H 5.043059 -2.022941 -0.313728 57 1r'F1, SCF energy in gas phase: -1130.429902 a.u. C -2.443396 -0.074811 -0.393829 C -2.960400 1.344894 -0.357475 C -3.337165 1.920508 0.866787 C -3.116653 2.104279 -1.524038 C -3.848355 3.215636 0.922349 H -3.230462 1.342467 1.780211 C -3.631074 3.402351 -1.472096 H -2.838691 1.676114 -2.482541 C -3.997700 3.963047 -0.249105 H -4.131077 3.642891 1.880549 H -3.746164 3.972428 -2.389925 H -4.397007 4.972412 -0.207010 C -3.479090 -1.108831 -0.006247 C -3.511618 -1.677816 1.273443 C -4.460058 -1.492940 -0.932762 C -4.494639 -2.608631 1.618430 H -2.759828 -1.392466 2.004330 C -5.441906 -2.422219 -0.592214 H -4.448706 -1.056053 -1.927891 C -5.462302 -2.984625 0.686753 H -4.501533 -3.039901 2.615755 H -6.190826 -2.709300 -1.325272 H -6.225374 -3.710494 0.952871 C -1.425073 -0.468702 -1.436313 C -0.981209 -0.374072 0.006212 H -0.864081 -1.321188 0.523242 C -0.095782 0.714145 0.491519 H -0.339217 1.705984 0.123997 C 0.722634 0.650909 1.607308 H 1.056467 1.616708 1.981433 C 1.417140 -0.484865 2.125992 H 0.961802 -1.467040 2.016477 H 1.943901 -0.357793 3.067417 H -1.511604 -1.455401 -1.882774 H -1.045005 0.298007 -2.104076 H 1.679769 0.727132 -1.394746 Zr 2.556917 -0.079308 0.007202 C 4.816004 0.692093 0.903542 H 5.448277 -0.039405 1.389052 C 3.879943 1.538660 1.545189 H 3.658419 1.549522 2.603495 C 3.273957 2.354087 0.553217 H 2.513607 3.105299 0.717973 C 3.854425 2.032636 -0.702512 H 3.612191 2.492363 -1.649382 C 4.804963 1.004887 -0.487436 H 5.427552 0.548305 -1.244520 C 2.819033 -2.644853 0.190391 H 2.855526 -3.094227 1.173151 C 1.649415 -2.428462 -0.591731 H 0.641608 -2.697124 -0.311338 C 2.037700 -1.839606 -1.820637 H 1.380162 -1.560047 -2.630281 C 3.445070 -1.668789 -1.793585 H 4.045273 -1.246052 -2.587900 C 3.927259 -2.179311 -0.554736 H 4.961604 -2.208433 -0.238882 57 1r'F2, SCF energy in gas phase: -1130.426372 a.u. C -2.360561 -0.079192 -0.545286 C -2.797099 1.355911 -0.367384 C -2.966276 1.880304 0.924170 C -3.078940 2.184616 -1.460987 C -3.393384 3.193407 1.114260 H -2.762064 1.249151 1.784153 C -3.508883 3.500898 -1.274438 H -2.966156 1.795461 -2.468819 C -3.665581 4.010935 0.014005 H -3.514457 3.579984 2.122574 H -3.724015 4.124581 -2.137942 H -3.999160 5.034201 0.161492 C -3.401156 -1.090499 -0.114511 C -3.339619 -1.717559 1.137064 C -4.478781 -1.393571 -0.959903 C -4.325761 -2.623933 1.533619 H -2.511158 -1.494857 1.804312 C -5.464126 -2.299100 -0.568366 H -4.540395 -0.912010 -1.932355 C -5.390825 -2.918290 0.681981 H -4.259391 -3.100482 2.507935 H -6.289192 -2.522913 -1.239144 H -6.156786 -3.625273 0.987824 C -1.480712 -0.444168 -1.724692 C -0.881511 -0.462218 -0.339763 H -0.766437 -1.450733 0.093202 C 0.126858 0.563108 0.084892 H -0.011312 1.514106 -0.424800 C 0.528497 0.695070 1.445172 H 0.783900 1.702664 1.767913 C 0.926886 -0.321696 2.299784 H 0.624733 -1.353645 2.145763 H 1.307345 -0.086678 3.285461 H -1.674662 -1.387073 -2.228830 H -1.162839 0.357954 -2.386043 H 3.304789 -0.796940 1.829991 Zr 2.572469 -0.207422 0.256939 C 4.593225 1.255397 0.895510 H 5.270155 0.893255 1.655270 C 3.454998 2.076657 1.114652 H 3.121015 2.443977 2.075591 C 2.854097 2.347259 -0.142862 H 1.975886 2.954899 -0.312241 C 3.597297 1.670611 -1.139476 H 3.400167 1.689272 -2.203117 C 4.679998 1.002205 -0.495407 H 5.448846 0.423184 -0.987829 C 3.100494 -2.739277 0.187275 H 3.451266 -3.226117 1.085224 C 1.747912 -2.596471 -0.216116 H 0.889391 -2.987082 0.312480 C 1.724347 -1.916657 -1.467956 H 0.844128 -1.672166 -2.042339 C 3.060928 -1.621425 -1.823232 H 3.380685 -1.112288 -2.722787 C 3.911891 -2.124183 -0.797601 H 4.991670 -2.066371 -0.776918 57 1r'FTS6, SCF energy in gas phase: -1130.410173 a.u. C -2.348969 -0.086235 -0.541794 C -2.751259 1.358821 -0.362357 C -2.880386 1.894967 0.929016 C -3.042179 2.186102 -1.454765 C -3.278990 3.216892 1.119850 H -2.662826 1.266835 1.787707 C -3.443384 3.511353 -1.267574 H -2.957374 1.788638 -2.462125 C -3.561766 4.032253 0.020638 H -3.368750 3.612520 2.128017 H -3.665523 4.133851 -2.130204 H -3.872763 5.062567 0.168832 C -3.414730 -1.070038 -0.109251 C -3.370455 -1.694972 1.144025 C -4.498958 -1.349638 -0.954481 C -4.378835 -2.575607 1.542645 H -2.537419 -1.489763 1.811085 C -5.506962 -2.229046 -0.561189 H -4.547511 -0.869752 -1.928500 C -5.450272 -2.846144 0.691061 H -4.325289 -3.050794 2.518498 H -6.336864 -2.434207 -1.232044 H -6.233892 -3.532893 0.998369 C -1.486768 -0.472607 -1.728654 C -0.878223 -0.502656 -0.348846 H -0.780440 -1.494424 0.083539 C 0.167396 0.494414 0.058179 H -0.015482 1.467493 -0.392878 C 0.612748 0.616407 1.427245 H 0.818829 1.626389 1.769512 C 1.143217 -0.408415 2.285731 H 0.728014 -1.414587 2.217551 H 1.321022 -0.112748 3.317566 H -1.707778 -1.410709 -2.230853 H -1.152520 0.321087 -2.392147 H 2.524956 -0.738038 2.050369 Zr 2.505493 -0.186987 0.198326 C 4.598705 1.118182 0.834984 H 5.304605 0.653144 1.509465 C 3.527848 1.975057 1.204359 H 3.266490 2.259489 2.215237 C 2.868946 2.399576 0.020470 H 2.006738 3.050577 -0.029307 C 3.514895 1.798629 -1.083665 H 3.249467 1.930781 -2.124270 C 4.590439 1.008764 -0.582117 H 5.297478 0.451100 -1.180066 C 3.089686 -2.705684 0.243739 H 3.425340 -3.156733 1.167282 C 1.741662 -2.602257 -0.203548 H 0.875334 -2.989784 0.314602 C 1.742109 -1.984176 -1.485060 H 0.874587 -1.776902 -2.092707 C 3.083648 -1.683561 -1.815990 H 3.421315 -1.207361 -2.727469 C 3.916767 -2.135248 -0.749703 H 4.994966 -2.057100 -0.705778 57 1r'F3, SCF energy in gas phase: -1130.423967 a.u. C -2.286487 -0.052862 -0.560390 C -2.602217 1.387920 -0.233101 C -2.727287 1.793388 1.105267 C -2.820021 2.341539 -1.236140 C -3.053091 3.109487 1.429096 H -2.566575 1.065994 1.895663 C -3.147982 3.661393 -0.916270 H -2.736013 2.046288 -2.278238 C -3.264493 4.050832 0.418008 H -3.141402 3.402018 2.471993 H -3.314895 4.383125 -1.711496 H -3.518645 5.076751 0.669379 C -3.438984 -0.998457 -0.297645 C -3.507509 -1.764335 0.873804 C -4.490697 -1.100941 -1.220931 C -4.593457 -2.608719 1.116879 H -2.701269 -1.700935 1.599222 C -5.575934 -1.943306 -0.982734 H -4.452859 -0.512073 -2.133771 C -5.631449 -2.701650 0.189406 H -4.626002 -3.194936 2.031395 H -6.378660 -2.009344 -1.712346 H -6.475516 -3.359698 0.375844 C -1.392997 -0.358064 -1.747445 C -0.856801 -0.588238 -0.354019 H -0.847097 -1.630071 -0.048451 C 0.248826 0.263171 0.200019 H 0.092136 1.309143 -0.064586 C 0.804176 0.072910 1.556591 H 0.937787 1.006358 2.106963 C 0.298945 -1.020291 2.488875 H -0.690461 -0.771105 2.904573 H 0.973594 -1.158069 3.342151 H -1.643258 -1.216060 -2.365912 H -0.980295 0.484209 -2.297417 H 0.199372 -1.994831 2.002379 Zr 2.527286 -0.151111 0.018436 C 3.731892 1.902375 1.048811 H 3.883349 1.941069 2.119995 C 2.634675 2.455356 0.344610 H 1.790751 2.966075 0.788283 C 2.811513 2.197674 -1.036789 H 2.141797 2.503934 -1.829953 C 4.027621 1.472994 -1.194820 H 4.465224 1.157866 -2.133043 C 4.598415 1.290500 0.099445 H 5.542944 0.808456 0.314547 C 2.866050 -2.566233 0.803587 H 2.761836 -2.793413 1.855911 C 1.844943 -2.674547 -0.176564 H 0.827068 -2.988442 -0.000253 C 2.387518 -2.313407 -1.432645 H 1.850154 -2.295042 -2.372575 C 3.754701 -1.977211 -1.240359 H 4.453460 -1.682857 -2.012275 C 4.053304 -2.132652 0.145365 H 5.022995 -1.991720 0.605106 57 1r'FTS7, SCF energy in gas phase: -1130.414774 a.u. C -1.802993 -0.091325 -0.169891 C -2.340666 1.317634 -0.020627 C -2.853659 1.738459 1.215688 C -2.394343 2.205608 -1.102654 C -3.397108 3.013761 1.366674 H -2.822539 1.059484 2.062637 C -2.940966 3.482863 -0.955209 H -2.014802 1.894441 -2.072138 C -3.441480 3.891940 0.281161 H -3.785312 3.322795 2.333174 H -2.977353 4.155118 -1.807992 H -3.864072 4.885647 0.398491 C -2.902739 -1.133533 -0.259874 C -3.286403 -1.885184 0.857933 C -3.588571 -1.329980 -1.466899 C -4.325857 -2.814235 0.771897 H -2.767560 -1.743335 1.802171 C -4.625897 -2.257226 -1.556405 H -3.303624 -0.750610 -2.341166 C -4.998209 -3.003778 -0.435621 H -4.607928 -3.389576 1.649306 H -5.143537 -2.398650 -2.501150 H -5.805056 -3.727711 -0.504594 C -0.594666 -0.305225 -1.068305 C -0.569288 -0.481432 0.590194 H -0.535143 -1.540357 0.832766 C 0.244998 0.417434 1.409081 H -0.053916 1.460126 1.393019 C 1.369963 0.014296 2.235119 H 1.789049 0.862348 2.775466 C 1.308576 -1.214335 3.133386 H 0.631602 -1.042727 3.984413 H 2.293308 -1.454891 3.548856 H -0.610332 -1.182904 -1.704064 H -0.213581 0.600018 -1.532429 H 0.947669 -2.111890 2.620934 Zr 1.981229 -0.066197 -0.053327 C 3.695330 1.836119 0.244933 H 4.472585 1.714402 0.987603 C 2.452584 2.483689 0.441520 H 2.102673 2.912929 1.370291 C 1.727353 2.437365 -0.773880 H 0.736599 2.844181 -0.931020 C 2.522680 1.759957 -1.738347 H 2.267603 1.594584 -2.777464 C 3.747481 1.397673 -1.108643 H 4.584251 0.907937 -1.585359 C 3.158406 -2.256140 0.685956 H 3.405479 -2.386954 1.728673 C 1.947643 -2.652656 0.053082 H 1.119794 -3.161897 0.526607 C 2.055115 -2.349162 -1.333915 H 1.312934 -2.558097 -2.093051 C 3.318463 -1.761403 -1.555803 H 3.698509 -1.413934 -2.507782 C 3.997878 -1.695063 -0.304279 H 4.991805 -1.299314 -0.140739 57 1r'F4, SCF energy in gas phase: -1130.437669 a.u. C -1.440416 -0.147328 -0.110438 C -2.139351 1.221632 0.027652 C -2.668683 1.622927 1.265886 C -2.365932 2.057485 -1.074736 C -3.368459 2.821175 1.402899 H -2.533023 0.985661 2.134023 C -3.069399 3.258106 -0.943467 H -2.001875 1.769311 -2.055105 C -3.569109 3.650321 0.297524 H -3.761134 3.104741 2.375698 H -3.226942 3.884121 -1.817674 H -4.113133 4.584656 0.401847 C -2.565731 -1.195380 -0.230625 C -3.040688 -1.894944 0.886255 C -3.174296 -1.441122 -1.470162 C -4.083477 -2.817540 0.770019 H -2.592980 -1.718295 1.860666 C -4.217425 -2.358151 -1.590697 H -2.822639 -0.908828 -2.349103 C -4.676572 -3.054076 -0.469689 H -4.430515 -3.350477 1.651327 H -4.671650 -2.531672 -2.562666 H -5.486322 -3.772171 -0.563041 C -0.379490 -0.248316 -1.239835 C -0.496870 -0.472349 1.052336 H -0.318861 -1.538155 1.180467 C 0.247418 0.419109 1.796818 H -0.013922 1.469878 1.689301 C 1.528311 0.124092 2.390081 H 1.993592 0.997234 2.846471 C 1.715309 -1.116726 3.253371 H 1.205037 -0.992882 4.220042 H 2.772284 -1.296573 3.473888 H -0.458887 -1.216336 -1.733100 H -0.466697 0.522968 -2.006242 H 1.315339 -2.028234 2.801139 Zr 1.775007 -0.040230 -0.095820 C 3.436260 1.931555 -0.019614 H 4.318882 1.828367 0.597449 C 2.201401 2.504377 0.377269 H 1.977706 2.900288 1.358229 C 1.311704 2.454294 -0.721548 H 0.285436 2.793690 -0.726907 C 2.001995 1.864809 -1.815864 H 1.599013 1.690075 -2.804090 C 3.317465 1.562104 -1.387775 H 4.096800 1.124907 -1.996436 C 3.266417 -2.045396 0.593023 H 3.659681 -2.075306 1.597802 C 2.046955 -2.629034 0.149583 H 1.357510 -3.201816 0.754409 C 1.930272 -2.398514 -1.245250 H 1.124239 -2.736752 -1.879336 C 3.053181 -1.648294 -1.660563 H 3.253721 -1.313386 -2.669829 C 3.883868 -1.433786 -0.521527 H 4.831143 -0.912008 -0.511984 57 1rBTS2, SCF energy in gas phase: -1130.41639 a.u. Zr -2.318327 -0.212175 0.078788 C -4.050060 -2.050415 -0.416919 H -5.099990 -1.805076 -0.322380 C -3.231747 -2.589497 0.600954 H -3.543967 -2.821489 1.609806 C -1.921566 -2.750000 0.070471 H -1.071007 -3.163820 0.594737 C -1.932280 -2.318339 -1.285777 H -1.101074 -2.356518 -1.975932 C -3.251683 -1.881639 -1.583453 H -3.596129 -1.507443 -2.537685 C -3.690936 1.962001 0.156036 H -4.376549 2.111070 0.978206 C -2.323510 2.359695 0.114976 H -1.790477 2.880553 0.899353 C -1.794228 2.009702 -1.156929 H -0.783894 2.192813 -1.495680 C -2.821495 1.376658 -1.894070 H -2.733057 0.990448 -2.900908 C -3.994881 1.350408 -1.083447 H -4.955403 0.943089 -1.371417 C 2.486045 -0.042904 0.823118 C 2.450950 1.353801 0.240196 C 2.151776 1.527504 -1.122025 C 2.745339 2.492237 1.001685 C 2.132657 2.797639 -1.696532 H 1.942636 0.655767 -1.734724 C 2.723891 3.767360 0.429317 H 3.004103 2.384790 2.050470 C 2.414864 3.925803 -0.920672 H 1.902632 2.907350 -2.752901 H 2.956703 4.634420 1.041291 H 2.400086 4.915552 -1.367723 C 3.486836 -0.956944 0.148159 C 3.087966 -1.942373 -0.763420 C 4.856890 -0.802132 0.407765 C 4.030704 -2.756342 -1.396754 H 2.030768 -2.073615 -0.977863 C 5.800138 -1.613140 -0.221000 H 5.179970 -0.037686 1.109506 C 5.389459 -2.594956 -1.126840 H 3.701047 -3.516235 -2.099997 H 6.856499 -1.480759 -0.003849 H 6.123570 -3.228581 -1.616279 C 2.269215 -0.237277 2.312940 C 1.199708 -0.676332 1.344526 H 1.119959 -1.749632 1.187228 C -0.130841 0.037547 1.316035 H -0.023809 1.124726 1.342088 C -1.170738 -0.506133 2.161287 H -1.041152 -1.555105 2.418261 C -2.455922 0.065854 2.440642 H -2.535232 1.142828 2.577506 H -3.096697 -0.499593 3.110556 H 2.856144 -1.001353 2.813470 H 2.053042 0.632733 2.925546 H -0.384952 -0.078973 -0.053816 57 1rB1, SCF energy in gas phase: -1130.435195 a.u. Zr -2.224370 -0.166182 0.020802 C -4.120185 -1.854544 -0.201897 H -5.136872 -1.492603 -0.124645 C -3.332694 -2.354785 0.862054 H -3.637141 -2.425200 1.896803 C -2.069660 -2.733379 0.333076 H -1.245108 -3.156149 0.890751 C -2.085861 -2.497014 -1.068103 H -1.279686 -2.702010 -1.756913 C -3.348694 -1.947960 -1.398191 H -3.679141 -1.667984 -2.389229 C -3.502911 2.071991 0.001338 H -4.118199 2.324456 0.853701 C -2.128449 2.401955 -0.172276 H -1.516348 2.962358 0.521973 C -1.708986 1.910118 -1.434177 H -0.719504 2.011494 -1.853600 C -2.812152 1.249187 -2.030251 H -2.811459 0.764555 -2.997354 C -3.923521 1.359298 -1.146018 H -4.918502 0.972998 -1.323895 C 2.513619 -0.052676 0.881567 C 2.503309 1.341006 0.289658 C 2.138097 1.520368 -1.055834 C 2.888426 2.470968 1.023309 C 2.147173 2.786145 -1.639557 H 1.849804 0.656558 -1.645568 C 2.892158 3.742455 0.442306 H 3.202154 2.361022 2.056508 C 2.519911 3.906217 -0.890873 H 1.868182 2.898740 -2.683985 H 3.196564 4.601720 1.033689 H 2.527093 4.892468 -1.346096 C 3.377852 -1.032183 0.116231 C 2.822190 -1.936562 -0.798092 C 4.769284 -1.025455 0.291311 C 3.635842 -2.816897 -1.515601 H 1.745621 -1.945018 -0.946550 C 5.583497 -1.904019 -0.422368 H 5.211682 -0.325368 0.995306 C 5.018447 -2.804779 -1.328888 H 3.187554 -3.512560 -2.219899 H 6.659332 -1.887596 -0.270335 H 5.651797 -3.491217 -1.883720 C 2.447527 -0.224206 2.383405 C 1.251381 -0.618296 1.531996 H 1.125216 -1.690844 1.403490 C -0.025075 0.138496 1.626617 H 0.019011 1.197244 1.376820 C -1.115784 -0.343224 2.325833 H -1.050471 -1.378087 2.663933 C -2.396473 0.285176 2.396900 H -2.416092 1.370937 2.456036 H -3.153340 -0.192649 3.011526 H 3.039198 -1.017606 2.830574 H 2.339205 0.658572 3.005120 H -0.595348 -0.365338 -0.807375 57 1rB2, SCF energy in gas phase: -1130.430521 a.u. Zr -2.371111 -0.230461 0.111553 C -3.633617 -2.428288 -0.324014 H -4.676268 -2.492120 -0.050667 C -2.530415 -2.780845 0.498065 H -2.594344 -3.164144 1.507157 C -1.337997 -2.581458 -0.250390 H -0.332495 -2.783298 0.089159 C -1.698153 -2.078646 -1.522703 H -1.018440 -1.839074 -2.329728 C -3.119888 -1.985297 -1.568452 H -3.707209 -1.660722 -2.416239 C -3.621440 1.955231 -0.471349 H -4.582725 2.140991 -0.015219 C -2.358036 2.345059 0.042718 H -2.189480 2.903140 0.954314 C -1.352608 1.929068 -0.876714 H -0.291239 2.105664 -0.788064 C -1.996556 1.261469 -1.944671 H -1.508774 0.834294 -2.810907 C -3.397985 1.270747 -1.692913 H -4.165014 0.850236 -2.328984 C 2.334216 0.029322 0.894556 C 2.283034 1.415520 0.287150 C 2.380838 1.564197 -1.108391 C 2.147772 2.582512 1.055291 C 2.333992 2.821681 -1.709285 H 2.506994 0.682866 -1.728500 C 2.094230 3.843217 0.455471 H 2.094251 2.519757 2.136702 C 2.185845 3.971059 -0.929972 H 2.415024 2.902394 -2.789794 H 1.990225 4.726992 1.078948 H 2.148777 4.951291 -1.395958 C 3.294157 -0.912921 0.198189 C 2.855101 -1.892358 -0.701719 C 4.672393 -0.796182 0.434429 C 3.764474 -2.736814 -1.344394 H 1.792236 -1.993239 -0.902377 C 5.583072 -1.636832 -0.203619 H 5.026854 -0.038711 1.128542 C 5.131330 -2.612568 -1.096290 H 3.402419 -3.491678 -2.037060 H 6.645894 -1.532947 -0.003068 H 5.839519 -3.270310 -1.592048 C 2.215416 -0.156787 2.395600 C 1.073025 -0.602361 1.504356 H 1.021373 -1.680238 1.368960 C -0.262534 0.070093 1.576140 H -0.239471 1.154018 1.489332 H -4.060030 -0.197307 0.808988 C -1.264856 -0.481350 2.401693 H -1.129846 -1.525252 2.688044 C -2.523871 0.068313 2.635519 H -2.677361 1.142714 2.596870 H -3.261721 -0.488550 3.198350 H 2.844921 -0.916737 2.849737 H 2.044759 0.709727 3.025575 57 1rBTS6, SCF energy in gas phase: -1130.415022 a.u. Zr -2.296634 -0.246141 0.102864 C -3.645839 -2.361492 -0.279576 H -4.671144 -2.400006 0.060509 C -2.499004 -2.779063 0.453517 H -2.505154 -3.187745 1.454540 C -1.355017 -2.618950 -0.377882 H -0.335779 -2.861398 -0.112532 C -1.787978 -2.093030 -1.616622 H -1.155567 -1.856148 -2.462611 C -3.200768 -1.934839 -1.559558 H -3.829801 -1.573661 -2.361257 C -3.669671 1.911312 -0.253754 H -4.584190 2.054875 0.305234 C -2.363886 2.316447 0.144438 H -2.113923 2.842728 1.056265 C -1.452208 1.975502 -0.894542 H -0.390709 2.171320 -0.906174 C -2.192107 1.338808 -1.919004 H -1.790185 0.960254 -2.850078 C -3.562051 1.302703 -1.525669 H -4.380555 0.888797 -2.099171 C 2.327320 0.025612 0.880335 C 2.284374 1.407816 0.264874 C 2.268371 1.538697 -1.135470 C 2.279207 2.584040 1.028467 C 2.234768 2.791931 -1.745320 H 2.295098 0.645457 -1.751312 C 2.240509 3.841964 0.420650 H 2.319549 2.526438 2.110853 C 2.216108 3.953498 -0.968874 H 2.225212 2.861332 -2.829707 H 2.239450 4.735219 1.039434 H 2.190285 4.930755 -1.442091 C 3.318692 -0.903871 0.211454 C 2.914500 -1.896900 -0.689940 C 4.690262 -0.759143 0.470333 C 3.850912 -2.726712 -1.312494 H 1.857051 -2.018257 -0.907359 C 5.627857 -1.585273 -0.147342 H 5.018071 0.009638 1.165150 C 5.210691 -2.574355 -1.042252 H 3.515610 -3.491942 -2.007388 H 6.685009 -1.459187 0.070142 H 5.940100 -3.220238 -1.522729 C 2.158430 -0.156212 2.378180 C 1.052992 -0.610887 1.446328 H 1.007160 -1.689493 1.310107 C -0.287348 0.058516 1.452421 H -0.237758 1.146878 1.421544 H -3.585643 -0.134889 1.523933 C -1.301325 -0.517341 2.286204 H -1.154521 -1.561033 2.555650 C -2.611507 0.004871 2.565567 H -2.708851 1.080191 2.714784 H -3.196024 -0.561572 3.287719 H 2.780036 -0.906693 2.858699 H 1.954826 0.712145 2.996465 57 1rB3, SCF energy in gas phase: -1130.426343 a.u. Zr -1.946728 -0.465669 -0.135097 C -2.263593 -3.027700 -0.522773 H -3.013417 -3.563629 0.045368 C -0.901302 -2.877955 -0.167449 H -0.434275 -3.277997 0.721336 C -0.256100 -2.109422 -1.168225 H 0.793767 -1.847916 -1.184922 C -1.229997 -1.779483 -2.157864 H -1.049884 -1.236336 -3.076903 C -2.469151 -2.355307 -1.757486 H -3.400548 -2.301683 -2.305355 C -3.017999 1.820485 0.522136 H -2.615846 2.379651 1.354902 C -2.618402 1.955117 -0.827808 H -1.845606 2.619285 -1.192813 C -3.378212 1.042224 -1.606526 H -3.319848 0.915525 -2.679782 C -4.257770 0.345953 -0.726328 H -4.989166 -0.397348 -1.016504 C -4.033898 0.828383 0.593622 H -4.556445 0.516696 1.487231 C 2.184826 0.348497 0.895943 C 1.886606 1.650259 0.197919 C 1.276826 1.645726 -1.068644 C 2.225149 2.888744 0.758040 C 1.014955 2.835873 -1.749149 H 1.034093 0.694133 -1.534440 C 1.955676 4.083945 0.086239 H 2.711154 2.917030 1.728739 C 1.348654 4.063083 -1.170000 H 0.556304 2.805538 -2.734274 H 2.229108 5.031220 0.542875 H 1.144539 4.991082 -1.696395 C 3.295945 -0.486315 0.294343 C 4.083236 -0.007006 -0.766764 C 3.606504 -1.765020 0.796931 C 5.118586 -0.771178 -1.308467 H 3.890400 0.979117 -1.173041 C 4.639884 -2.528963 0.256815 H 3.043084 -2.176002 1.628787 C 5.403450 -2.038939 -0.803886 H 5.705477 -0.365806 -2.128428 H 4.848500 -3.511931 0.670681 H 6.208262 -2.634155 -1.225316 C 2.031256 0.288640 2.413717 C 1.000148 -0.393555 1.554164 H 1.087138 -1.475838 1.497663 C -0.421371 0.096920 1.503518 H -0.488203 1.162986 1.732129 H -3.226397 -0.727991 3.454845 C -1.490193 -0.713164 2.124913 H -1.185735 -1.741439 2.332870 C -2.303446 -0.158639 3.287546 H -2.588016 0.887453 3.135195 H -1.729643 -0.194343 4.226316 H 2.761003 -0.302252 2.961061 H 1.717717 1.194480 2.925182 57 1rBTS7, SCF energy in gas phase: -1130.403376 a.u. Zr 1.479493 0.486338 -0.199686 C 1.530237 2.962287 -0.930021 H 2.163247 3.655113 -0.393348 C 0.158280 2.690487 -0.659182 H -0.437653 3.141953 0.121245 C -0.310292 1.764986 -1.622747 H -1.318338 1.373209 -1.677835 C 0.765471 1.446166 -2.489090 H 0.724681 0.778190 -3.339662 C 1.899884 2.199596 -2.065053 H 2.869674 2.209922 -2.543109 C 3.132960 -1.304649 0.722314 H 3.195297 -1.489643 1.785070 C 2.282804 -1.982661 -0.182282 H 1.571047 -2.756974 0.071807 C 2.498300 -1.445114 -1.477394 H 2.008299 -1.765917 -2.386575 C 3.494365 -0.432320 -1.367552 H 3.916783 0.131598 -2.186563 C 3.881497 -0.337126 0.000123 H 4.632846 0.323122 0.410290 C -1.879916 -0.528292 1.017189 C -1.448892 -1.817604 0.405330 C -1.165413 -1.940789 -0.975213 C -1.344671 -2.997964 1.170592 C -0.821403 -3.160068 -1.552921 H -1.214580 -1.058263 -1.604420 C -0.977195 -4.218134 0.598854 H -1.580971 -2.974902 2.228871 C -0.719006 -4.313392 -0.768421 H -0.621494 -3.208302 -2.620205 H -0.911393 -5.101966 1.227934 H -0.443522 -5.263831 -1.215324 C -2.978409 0.261845 0.416776 C -3.661601 -0.141228 -0.757399 C -3.449205 1.455746 1.023111 C -4.700954 0.610212 -1.301655 H -3.402988 -1.078400 -1.233032 C -4.484324 2.207179 0.471494 H -3.006909 1.811894 1.946568 C -5.117873 1.800103 -0.703016 H -5.196869 0.249752 -2.199412 H -4.800930 3.117890 0.973509 H -5.924981 2.386238 -1.131746 C -1.615056 -0.315026 2.488341 C -0.589303 0.611988 1.970804 H -0.940288 1.602351 1.701273 C 0.825904 0.425883 2.078488 H 1.151388 -0.467544 2.608800 H 3.824761 2.171808 2.326002 C 1.817011 1.484149 1.860557 H 1.378354 2.481153 1.783254 C 3.057021 1.505747 2.736907 H 3.508369 0.514077 2.843290 H 2.827538 1.861132 3.752529 H -2.437706 0.117378 3.063222 H -1.194732 -1.166577 3.021414 57 1rB4, SCF energy in gas phase: -1130.436791 a.u. Zr -1.335590 -0.074552 -0.196154 C -2.132862 -2.376456 -1.136536 H -2.861302 -2.964512 -0.596556 C -0.724320 -2.455059 -1.002073 H -0.170172 -3.113756 -0.347915 C -0.144238 -1.544434 -1.931100 H 0.914939 -1.403627 -2.083445 C -1.195071 -0.899172 -2.621406 H -1.079421 -0.154603 -3.397549 C -2.430343 -1.394113 -2.113674 H -3.420427 -1.104866 -2.440940 C -2.243273 2.249178 0.670728 H -2.490011 2.410011 1.710046 C -0.992070 2.504102 0.068566 H -0.102946 2.865039 0.563447 C -1.104346 2.199376 -1.315046 H -0.324624 2.323706 -2.051608 C -2.442015 1.786821 -1.562850 H -2.855258 1.513589 -2.523744 C -3.141026 1.786464 -0.333187 H -4.179554 1.522898 -0.189196 C 1.285085 0.053745 0.735952 C 1.983653 1.337333 0.353611 C 2.139828 1.753915 -0.984820 C 2.549408 2.174697 1.336592 C 2.817898 2.924004 -1.323283 H 1.695041 1.157096 -1.774877 C 3.217325 3.356286 1.004983 H 2.484852 1.893304 2.382857 C 3.359551 3.740280 -0.327845 H 2.912164 3.205367 -2.369197 H 3.638229 3.971275 1.796455 H 3.879638 4.657607 -0.587652 C 2.108809 -1.173125 0.427876 C 2.971678 -1.257452 -0.693460 C 2.119419 -2.308913 1.275801 C 3.739470 -2.386944 -0.966447 H 3.071087 -0.408996 -1.358054 C 2.884702 -3.444406 1.000296 H 1.544775 -2.315709 2.193311 C 3.697776 -3.502986 -0.129120 H 4.385331 -2.386295 -1.841099 H 2.851020 -4.282281 1.692522 H 4.295974 -4.383872 -0.342103 C 0.731482 0.034728 2.178347 C -0.518946 -0.794747 2.044026 H -0.386078 -1.820423 1.706594 C -1.817375 -0.364449 2.268383 H -1.956824 0.590825 2.772349 H -5.012681 -0.664596 1.029938 C -2.927933 -0.919900 1.577996 H -2.834778 -1.979157 1.344916 C -4.343606 -0.481735 1.877982 H -4.395239 0.586056 2.116516 H -4.762462 -1.023904 2.737744 H 1.442310 -0.336897 2.935421 H 0.448059 1.046575 2.486242 57 1r'BTS2, SCF energy in gas phase: -1130.409299 a.u. Zr -2.227626 -0.226977 0.051503 C -1.111007 -2.584339 -0.057840 H -0.505046 -2.944890 0.761711 C -0.638820 -1.898562 -1.202575 H 0.387622 -1.616857 -1.395311 C -1.746347 -1.647710 -2.050303 H -1.712392 -1.147945 -3.009245 C -2.902137 -2.207338 -1.432556 H -3.904406 -2.198726 -1.840187 C -2.516029 -2.775436 -0.193865 H -3.160945 -3.292888 0.502523 C -4.241335 1.275492 0.714014 H -4.628028 1.218697 1.722230 C -3.209394 2.141627 0.256458 H -2.695592 2.888377 0.846142 C -2.996656 1.892479 -1.127751 H -2.302424 2.415711 -1.770174 C -3.897160 0.865848 -1.519534 H -3.994391 0.454557 -2.514907 C -4.661798 0.486152 -0.381071 H -5.427782 -0.278163 -0.353131 C 2.353570 0.206842 0.830831 C 2.497287 1.555415 0.164501 C 1.910578 1.804623 -1.087197 C 3.255698 2.575149 0.755798 C 2.066840 3.039276 -1.718253 H 1.324527 1.025281 -1.564250 C 3.414684 3.811735 0.126816 H 3.729304 2.395712 1.716692 C 2.818239 4.048690 -1.112170 H 1.600785 3.212766 -2.684342 H 4.006574 4.587379 0.604794 H 2.938881 5.010341 -1.602826 C 3.209400 -0.909729 0.264704 C 3.168104 -2.208563 0.805741 C 4.089619 -0.684544 -0.805621 C 3.960985 -3.234401 0.294253 H 2.516311 -2.432282 1.644964 C 4.884913 -1.711438 -1.318599 H 4.159127 0.304538 -1.242887 C 4.825496 -2.993247 -0.774827 H 3.902495 -4.225234 0.736370 H 5.554987 -1.501166 -2.147775 H 5.443659 -3.792026 -1.173951 C 2.105608 0.197484 2.334435 C 0.983938 -0.184933 1.410380 H 0.764660 -1.244020 1.352636 C -0.227457 0.714031 1.326061 H 0.059254 1.764657 1.299486 C -1.376810 0.491596 2.171126 H -1.879671 1.404819 2.474045 C -2.120412 -0.713718 2.391741 H -1.601212 -1.669076 2.439209 H -2.947911 -0.642921 3.091108 H 2.587216 -0.574693 2.926756 H 2.028644 1.158960 2.833847 H -0.536768 0.683305 -0.101816 57 1r'B1, SCF energy in gas phase: -1130.427003 a.u. Zr -2.209231 -0.081724 -0.019927 C -0.901854 -2.324351 -0.078885 H -0.096164 -2.515433 0.615070 C -0.758516 -1.759426 -1.369087 H 0.165603 -1.418197 -1.812503 C -2.043241 -1.720464 -1.969948 H -2.267554 -1.344807 -2.959176 C -2.973398 -2.293724 -1.056819 H -4.033137 -2.426500 -1.229032 C -2.271599 -2.657294 0.116781 H -2.696645 -3.119314 0.997273 C -4.221053 1.321706 0.819912 H -4.439132 1.340422 1.878648 C -3.384545 2.230481 0.120155 H -2.851489 3.069050 0.547047 C -3.377872 1.863700 -1.251852 H -2.842266 2.370380 -2.041210 C -4.196636 0.717372 -1.395705 H -4.407387 0.201364 -2.322394 C -4.712299 0.374415 -0.111604 H -5.385876 -0.443127 0.108788 C 2.460276 0.222429 0.884243 C 2.755620 1.490381 0.116071 C 1.947294 1.920157 -0.945956 C 3.901083 2.237449 0.430493 C 2.274029 3.071704 -1.666513 H 1.046538 1.365494 -1.191513 C 4.230509 3.385058 -0.290876 H 4.539343 1.911499 1.247491 C 3.415439 3.806994 -1.343480 H 1.630728 3.393953 -2.480926 H 5.122096 3.949109 -0.030825 H 3.667464 4.702419 -1.904884 C 3.036653 -1.052161 0.300688 C 3.052541 -2.254072 1.032403 C 3.558095 -1.081288 -1.002879 C 3.560779 -3.431122 0.484233 H 2.668551 -2.282874 2.047812 C 4.068110 -2.259421 -1.552240 H 3.569035 -0.172724 -1.593825 C 4.072915 -3.442049 -0.814098 H 3.559884 -4.341016 1.078277 H 4.464938 -2.246562 -2.563750 H 4.470646 -4.357968 -1.241189 C 2.399948 0.362837 2.391786 C 1.119509 0.066558 1.635168 H 0.796810 -0.964849 1.713054 C 0.023569 1.064027 1.628137 H 0.318850 2.084427 1.401191 C -1.229412 0.882101 2.172291 H -1.798188 1.800529 2.305581 C -1.966744 -0.337375 2.363777 H -1.399639 -1.249285 2.542135 H -2.854444 -0.270165 2.987420 H 2.827084 -0.414060 3.018734 H 2.514504 1.367341 2.788125 H -0.956115 0.852121 -0.985518 57 1r'B2, SCF energy in gas phase: -1130.42381 a.u. Zr -2.277754 -0.415544 0.102862 C -0.927130 -2.592171 -0.191175 H -0.445297 -3.057675 0.657621 C -0.333317 -1.647252 -1.074840 H 0.674166 -1.264927 -1.008929 C -1.283666 -1.336943 -2.075788 H -1.135266 -0.657187 -2.904563 C -2.459461 -2.098977 -1.819605 H -3.363722 -2.097611 -2.412749 C -2.233701 -2.883979 -0.662408 H -2.931793 -3.579316 -0.220388 C -3.864260 1.550532 0.678139 H -4.147445 1.718021 1.708342 C -2.760731 2.136512 0.003164 H -2.043358 2.824787 0.427822 C -2.750869 1.648988 -1.325486 H -2.040796 1.918681 -2.095767 C -3.871341 0.779864 -1.479109 H -4.159938 0.274622 -2.390217 C -4.560625 0.722875 -0.243202 H -5.456538 0.156379 -0.036139 H -3.614136 -1.403594 0.869762 C 2.247033 0.244294 0.879163 C 2.283995 1.601954 0.217105 C 1.503398 1.886952 -0.913920 C 3.147667 2.598540 0.693747 C 1.577913 3.131566 -1.542068 H 0.825934 1.129288 -1.294492 C 3.226708 3.843440 0.067519 H 3.764758 2.391356 1.563547 C 2.439897 4.115187 -1.053037 H 0.962537 3.333361 -2.414855 H 3.903355 4.600197 0.454847 H 2.497878 5.083942 -1.541081 C 3.142718 -0.810069 0.259887 C 3.281329 -2.086055 0.838474 C 3.870246 -0.552392 -0.913653 C 4.102576 -3.057179 0.268505 H 2.747634 -2.334344 1.751045 C 4.693247 -1.524899 -1.485690 H 3.797879 0.420733 -1.385315 C 4.815082 -2.783727 -0.900459 H 4.186176 -4.031054 0.743251 H 5.241805 -1.290092 -2.393865 H 5.455387 -3.540105 -1.344758 C 2.084643 0.226768 2.393752 C 0.936794 -0.238023 1.528338 H 0.817061 -1.315889 1.490985 C -0.335616 0.560965 1.484749 H -0.156136 1.621054 1.328512 C -1.414265 0.291379 2.375732 H -2.007565 1.156335 2.668498 C -1.987071 -0.938012 2.660258 H -1.444550 -1.869259 2.528253 H -2.872857 -0.993972 3.279630 H 2.656302 -0.501457 2.962465 H 1.971509 1.188649 2.885520 57 1r'BTS6, SCF energy in gas phase: -1130.408024 a.u. Zr -2.224331 -0.373044 0.087545 C -0.937212 -2.576109 -0.223516 H -0.441175 -3.043929 0.615920 C -0.344345 -1.666159 -1.140796 H 0.672304 -1.304104 -1.106849 C -1.314452 -1.349571 -2.120049 H -1.174365 -0.683666 -2.961890 C -2.500401 -2.084376 -1.823790 H -3.420993 -2.064295 -2.391747 C -2.269060 -2.843126 -0.654350 H -2.969688 -3.521772 -0.188127 C -4.131801 1.300307 0.664633 H -4.579488 1.264920 1.649439 C -3.035843 2.112358 0.273774 H -2.494135 2.800401 0.908310 C -2.749668 1.848740 -1.085932 H -1.973630 2.320650 -1.673245 C -3.689959 0.880255 -1.545489 H -3.761380 0.497328 -2.553834 C -4.542529 0.538976 -0.461044 H -5.366471 -0.161166 -0.489718 H -3.102286 -1.375544 1.482678 C 2.246338 0.235778 0.874824 C 2.287995 1.599288 0.226270 C 1.552870 1.876668 -0.936958 C 3.111580 2.608285 0.745690 C 1.633954 3.125741 -1.555285 H 0.904865 1.109756 -1.348114 C 3.196275 3.858017 0.129693 H 3.693583 2.407213 1.640776 C 2.455895 4.121747 -1.023939 H 1.055680 3.321008 -2.454675 H 3.841798 4.624253 0.550255 H 2.519094 5.093786 -1.504935 C 3.170407 -0.803650 0.273055 C 3.295276 -2.088084 0.836312 C 3.940910 -0.524209 -0.867842 C 4.142644 -3.046137 0.282683 H 2.729648 -2.352811 1.724675 C 4.790190 -1.483461 -1.423591 H 3.881057 0.455825 -1.326727 C 4.896950 -2.751008 -0.854325 H 4.213806 -4.026978 0.745120 H 5.371145 -1.231500 -2.306755 H 5.557436 -3.497199 -1.286267 C 2.037244 0.200331 2.384811 C 0.922635 -0.265145 1.479617 H 0.818504 -1.344638 1.426810 C -0.362881 0.512195 1.393990 H -0.183582 1.580943 1.301880 C -1.469932 0.230176 2.279322 H -2.033262 1.094214 2.620719 C -2.140654 -1.019645 2.503781 H -1.553416 -1.937834 2.495141 H -2.887255 -1.020817 3.294819 H 2.601928 -0.526965 2.962225 H 1.898960 1.155574 2.883035 57 1r'B3, SCF energy in gas phase: -1130.424133 a.u. Zr -1.995558 -0.359052 -0.116638 C -2.005640 -2.888661 -0.449615 H -2.315338 -3.521675 0.369797 C -0.668743 -2.508770 -0.755706 H 0.218233 -2.792409 -0.209087 C -0.689456 -1.717934 -1.929722 H 0.177367 -1.287705 -2.416324 C -2.036424 -1.593041 -2.357641 H -2.380320 -1.060766 -3.234802 C -2.852172 -2.319308 -1.442201 H -3.924861 -2.445312 -1.512151 C -3.103398 1.726083 1.033019 H -2.767178 2.024837 2.016678 C -2.560908 2.173145 -0.193363 H -1.745286 2.875108 -0.308447 C -3.255047 1.512362 -1.247598 H -3.102588 1.666191 -2.307892 C -4.237481 0.664655 -0.655558 H -4.953770 0.054666 -1.189795 C -4.137974 0.795257 0.757535 H -4.745696 0.283254 1.491990 C 2.208521 0.286590 0.885290 C 1.891072 1.642659 0.309756 C 1.245084 1.743357 -0.934515 C 2.239808 2.829898 0.965970 C 0.952826 2.985764 -1.499275 H 0.996310 0.832953 -1.473182 C 1.941898 4.076826 0.409995 H 2.753930 2.776800 1.921005 C 1.295500 4.160438 -0.824028 H 0.461894 3.037754 -2.467637 H 2.223052 4.983020 0.939499 H 1.068257 5.129217 -1.259672 C 3.306019 -0.489004 0.187491 C 4.060993 0.081671 -0.851038 C 3.633332 -1.803732 0.571418 C 5.080006 -0.630419 -1.486720 H 3.855086 1.097891 -1.166538 C 4.650235 -2.516057 -0.062521 H 3.096326 -2.285710 1.382644 C 5.380360 -1.935629 -1.100937 H 5.641881 -0.155038 -2.286404 H 4.872288 -3.529741 0.260256 H 6.172126 -2.490515 -1.595777 C 2.084869 0.095684 2.393836 C 1.038430 -0.515005 1.496756 H 1.136930 -1.585620 1.349142 C -0.377026 -0.010318 1.505174 H -0.410299 1.049350 1.764505 C -1.466114 -0.809046 2.106120 H 2.824478 -0.539736 2.874099 H 1.779798 0.952454 2.988146 C -1.209547 -2.178462 2.718875 H -0.659310 -2.095698 3.668820 H -2.151462 -2.695187 2.937596 H -0.623765 -2.841356 2.075333 H -2.129922 -0.228943 2.748959 57 1r'BTS7, SCF energy in gas phase: -1130.400199 a.u. Zr -1.512753 -0.443255 -0.134594 C -1.483285 -2.924390 -0.843814 H -2.003651 -3.654075 -0.241382 C -0.113523 -2.555350 -0.721705 H 0.599840 -2.959746 -0.018710 C 0.184242 -1.614493 -1.740121 H 1.153860 -1.162813 -1.909322 C -0.993858 -1.390160 -2.491952 H -1.091398 -0.731406 -3.345148 C -2.024492 -2.205356 -1.937671 H -3.039810 -2.283138 -2.302462 C -3.224106 1.268288 0.852052 H -3.296667 1.385190 1.924557 C -2.369660 2.002463 -0.002961 H -1.671246 2.771866 0.299417 C -2.557830 1.526595 -1.327983 H -2.062426 1.901818 -2.213010 C -3.541667 0.498025 -1.284401 H -3.939474 -0.033706 -2.136881 C -3.946340 0.329579 0.070324 H -4.688906 -0.366757 0.435467 C 1.868027 0.552127 0.979894 C 1.418167 1.867140 0.439840 C 1.055022 2.044919 -0.915469 C 1.369468 3.019519 1.252196 C 0.686004 3.286864 -1.426052 H 1.061098 1.187442 -1.580321 C 0.977597 4.262088 0.749675 H 1.667975 2.956796 2.292888 C 0.638022 4.410325 -0.594891 H 0.424144 3.375939 -2.477224 H 0.956402 5.121754 1.414328 H 0.342463 5.378064 -0.988650 C 2.916008 -0.231123 0.290374 C 3.543362 0.209818 -0.901384 C 3.393831 -1.458376 0.819380 C 4.537233 -0.535915 -1.531793 H 3.278510 1.170935 -1.323235 C 4.383831 -2.203100 0.182411 H 2.993124 -1.846842 1.749201 C 4.962201 -1.757208 -1.006664 H 4.991873 -0.146202 -2.439178 H 4.708489 -3.139917 0.628110 H 5.733714 -2.338457 -1.502296 C 1.678863 0.296281 2.456787 C 0.601074 -0.585925 1.969203 H 0.909301 -1.584743 1.683610 C -0.801054 -0.337521 2.116330 H -1.058797 0.601063 2.604038 C -1.856308 -1.354254 1.976082 H 2.519635 -0.180121 2.966586 H 1.317047 1.139957 3.042284 C -1.609089 -2.800258 2.387342 H -1.501176 -2.884744 3.479079 H -2.448448 -3.441464 2.095268 H -0.705351 -3.231761 1.946979 H -2.790458 -0.998333 2.409587 57 1r'B4, SCF energy in gas phase: -1130.4294 a.u. Zr -1.388782 0.173547 -0.156902 C -2.585522 -1.861142 -1.209245 H -3.454559 -2.282829 -0.730148 C -1.235213 -2.247862 -0.997366 H -0.879766 -3.026832 -0.337362 C -0.416165 -1.478278 -1.869790 H 0.656099 -1.564594 -1.959813 C -1.256212 -0.606999 -2.599060 H -0.933599 0.105658 -3.346641 C -2.599440 -0.833164 -2.181579 H -3.481742 -0.334734 -2.560254 C -2.085535 2.545795 0.772030 H -2.383456 2.675842 1.802541 C -0.774324 2.671200 0.260637 H 0.119367 2.900672 0.822449 C -0.834402 2.452569 -1.143371 H 0.000563 2.514640 -1.824196 C -2.190181 2.213486 -1.490013 H -2.567859 2.040230 -2.487830 C -2.962799 2.236708 -0.303049 H -4.030839 2.083030 -0.230286 C 1.302928 -0.104131 0.727197 C 2.121394 1.120202 0.396573 C 2.300390 1.583590 -0.924008 C 2.793325 1.842971 1.404223 C 3.096052 2.688635 -1.222456 H 1.784888 1.073600 -1.731790 C 3.580237 2.960152 1.113465 H 2.723108 1.517704 2.437164 C 3.740439 3.392174 -0.202366 H 3.203768 3.007748 -2.256162 H 4.080563 3.484856 1.923494 H 4.353537 4.259078 -0.430407 C 1.960092 -1.394058 0.308776 C 2.826817 -1.492135 -0.809076 C 1.794509 -2.596296 1.041757 C 3.432983 -2.688549 -1.185721 H 3.056236 -0.607776 -1.388722 C 2.397441 -3.796883 0.662002 H 1.205726 -2.610093 1.949988 C 3.216942 -3.862643 -0.462621 H 4.090552 -2.695581 -2.051602 H 2.231278 -4.684056 1.268372 H 3.687823 -4.795562 -0.757590 C 0.798213 -0.153558 2.185462 C -0.571823 -0.764122 2.065724 H -0.624550 -1.789331 1.708305 C -1.749374 -0.087766 2.306071 H -1.645806 0.896484 2.758050 C -3.007256 -0.415439 1.694065 H 1.468616 -0.689171 2.876980 H 0.684014 0.861336 2.579200 C -3.566567 -1.828023 1.801006 H -3.908177 -2.021645 2.828080 H -4.433056 -1.969086 1.147442 H -2.836263 -2.605428 1.559010 H -3.776872 0.335367 1.872194 28 2r, SCF energy in gas phase: -391.873697 a.u. C 0.544025 0.625020 -0.018409 C 1.189172 0.196267 1.320807 H 1.541958 0.978417 1.992271 H 0.767873 -0.666420 1.836459 C 1.873612 -0.005456 0.031715 C 2.943900 -0.452942 -0.609534 H 2.976508 -0.367072 -1.696718 C 4.139141 -1.081268 0.053375 H 4.303614 -2.104020 -0.309809 H 4.013526 -1.120526 1.138929 C 0.468969 2.118018 -0.315392 H 0.397901 2.295879 -1.395167 H -0.403908 2.581088 0.158145 H 1.362584 2.634355 0.047506 C -0.627877 -0.215647 -0.529302 H -0.700036 -0.094539 -1.619944 H -0.399166 -1.275469 -0.358418 C -1.983956 0.116152 0.111169 H -2.253727 1.159422 -0.100158 H -1.894697 0.039633 1.203792 C -3.116701 -0.798984 -0.372528 H -3.197913 -0.728007 -1.465900 H -2.854381 -1.843829 -0.156671 C -4.471774 -0.470814 0.262339 H -4.779366 0.555732 0.031926 H -5.257586 -1.141979 -0.099774 H -4.431000 -0.564702 1.353612 H 5.056746 -0.520035 -0.165519 61 2rTS1, SCF energy in gas phase: -982.815434 a.u. C -2.528932 1.185366 -0.459201 C -2.087739 1.753343 0.880350 H -2.100888 2.836289 1.007930 H -2.397816 1.216028 1.777098 C -1.068673 1.155916 -0.048411 C 0.064379 1.881412 -0.617860 H 0.084702 1.889049 -1.714441 C 0.482037 3.233069 -0.051422 H 1.452313 3.564689 -0.439288 H 0.554869 3.222155 1.040968 C -2.935916 2.161655 -1.553353 H -2.828407 1.708827 -2.548682 H -3.980561 2.479757 -1.453276 H -2.310874 3.058602 -1.533557 C -3.368592 -0.089345 -0.400303 H -3.323536 -0.607682 -1.370176 H -2.916796 -0.769693 0.332930 C -4.843459 0.129424 -0.024725 H -5.334707 0.757222 -0.779825 H -4.894882 0.691705 0.917966 C -5.632686 -1.178486 0.120840 H -5.575920 -1.743524 -0.819877 H -5.151331 -1.809099 0.881502 C -7.101885 -0.959498 0.496569 H -7.620409 -0.364316 -0.263947 H -7.638134 -1.909040 0.597860 H -7.190382 -0.423928 1.448882 H -0.239657 4.025560 -0.307920 Zr 0.744772 -0.247596 0.091628 C -0.114361 -0.527789 2.492084 H -1.181821 -0.602133 2.643704 C 0.653594 0.668522 2.538227 H 0.260694 1.662022 2.696492 C 2.004980 0.333907 2.308581 H 2.831985 1.030547 2.280227 C 2.090439 -1.072493 2.105321 H 2.994521 -1.642364 1.940169 C 0.775553 -1.603033 2.238322 H 0.504133 -2.648067 2.177061 C -0.606292 -2.070496 -1.183765 H -1.573377 -2.363514 -0.801210 C -0.364027 -1.051000 -2.139769 H -1.112514 -0.409875 -2.582159 C 1.028682 -0.979935 -2.368160 H 1.524032 -0.301082 -3.050113 C 1.659874 -1.974038 -1.558952 H 2.713680 -2.213943 -1.540089 C 0.643331 -2.650487 -0.839077 H 0.795328 -3.472307 -0.152622 C 6.417334 -0.018381 -0.408752 H 6.675867 1.020069 -0.637503 H 6.547684 -0.604514 -1.324976 H 7.130565 -0.393193 0.332016 C 4.974596 -0.124639 0.119849 H 4.773677 -1.172521 0.379109 H 4.874023 0.457754 1.042359 C 3.973022 0.346698 -0.898716 H 3.941942 -0.230583 -1.822371 C 3.225495 1.459959 -0.818058 H 3.260805 2.111046 0.050198 H 2.615806 1.795981 -1.647275 49 2rIM1, SCF energy in gas phase: -825.586355 a.u. C -1.920842 0.976531 -0.685057 C -1.376304 2.014423 0.280144 H -1.407977 3.059347 -0.030271 H -1.573186 1.876380 1.343829 C -0.430007 1.083801 -0.433511 C 0.647824 1.476540 -1.366761 H 0.518050 1.086882 -2.381089 C 1.157531 2.911343 -1.400966 H 2.121464 2.990157 -1.918744 H 1.285452 3.331178 -0.398599 C -2.455308 1.462853 -2.023749 H -2.423458 0.663295 -2.776488 H -3.495903 1.801090 -1.952991 H -1.858450 2.295822 -2.405555 C -2.684139 -0.198251 -0.076324 H -2.651322 -1.052001 -0.770871 H -2.152524 -0.522429 0.829212 C -4.148767 0.091199 0.288018 H -4.715709 0.350464 -0.615862 H -4.190262 0.976474 0.937790 C -4.841596 -1.086147 0.987051 H -4.786528 -1.974020 0.341763 H -4.286278 -1.341975 1.900344 C -6.305076 -0.804823 1.342475 H -6.894754 -0.583674 0.445386 H -6.769658 -1.661374 1.842399 H -6.390705 0.058200 2.012749 H 0.458738 3.577882 -1.931373 Zr 1.338423 -0.220973 0.034507 C 1.558188 0.381241 2.553089 H 0.734349 0.164803 3.222493 C 1.752130 1.589249 1.840061 H 1.093042 2.444806 1.861014 C 2.943089 1.467518 1.074772 H 3.369005 2.230342 0.437790 C 3.484135 0.171541 1.315858 H 4.402890 -0.224102 0.901771 C 2.626353 -0.498689 2.232596 H 2.771342 -1.495300 2.628362 C 0.217936 -2.486295 -0.598333 H -0.696996 -2.774067 -0.096340 C 0.304023 -1.751471 -1.805390 H -0.532651 -1.372704 -2.375244 C 1.676684 -1.573595 -2.122091 H 2.067090 -1.066421 -2.993991 C 2.443898 -2.198410 -1.098301 H 3.523695 -2.263506 -1.059423 C 1.539293 -2.763185 -0.154519 H 1.810057 -3.328879 0.727261 49 2rTS2, SCF energy in gas phase: -825.572246 a.u. C 2.009060 -0.931423 0.876265 C 1.467620 -0.029346 1.973927 H 1.515660 -0.392700 3.000205 H 1.632445 1.042516 1.882656 C 0.526143 -0.726758 1.017392 C -0.434451 -1.756793 1.331666 H -0.337957 -2.695345 0.788705 C -1.695362 -1.555924 1.979041 H -2.721013 -0.925363 1.156900 H -1.738627 -0.850639 2.809679 C 2.596863 -2.273993 1.287699 H 2.571515 -2.989003 0.454661 H 3.641501 -2.181545 1.605861 H 2.031434 -2.710829 2.116146 C 2.721940 -0.248633 -0.291170 H 2.687187 -0.913082 -1.168317 H 2.152800 0.647022 -0.568623 C 4.182215 0.145003 -0.020163 H 4.779101 -0.750710 0.197357 H 4.226730 0.766583 0.885242 C 4.830289 0.900065 -1.188080 H 4.771433 0.282907 -2.095353 H 4.246815 1.806465 -1.401880 C 6.290376 1.283369 -0.926418 H 6.907320 0.394875 -0.749110 H 6.722638 1.823624 -1.775308 H 6.378886 1.926298 -0.043108 H -2.294258 -2.446298 2.157923 Zr -1.463793 -0.017169 0.014438 C -0.604685 2.324446 0.604201 H 0.456159 2.515633 0.528147 C -1.296080 1.864860 1.761235 H -0.842846 1.634501 2.715345 C -2.676694 1.783346 1.447824 H -3.467385 1.473085 2.117757 C -2.843717 2.169378 0.095358 H -3.781810 2.208264 -0.442447 C -1.562182 2.514708 -0.421413 H -1.357253 2.866718 -1.424160 C -0.602648 -1.417180 -1.997559 H 0.409584 -1.794564 -1.970933 C -1.759142 -2.079690 -1.502672 H -1.787558 -3.068458 -1.065964 C -2.884779 -1.236529 -1.717915 H -3.912878 -1.471701 -1.479818 C -2.416468 -0.048530 -2.338415 H -3.026476 0.790373 -2.644214 C -1.007309 -0.160963 -2.506446 H -0.357356 0.581653 -2.950999 49 2rIM2, SCF energy in gas phase: -825.585828 a.u. C -1.973958 -1.196853 -0.605632 C -1.444001 -0.615296 -1.908994 H -1.529809 -1.223046 -2.809441 H -1.587496 0.447750 -2.089796 C -0.492316 -1.073395 -0.830666 C 0.441838 -2.157436 -0.933689 H 0.371760 -2.952175 -0.188686 C 1.601040 -2.104066 -1.671990 H 3.164694 -0.681710 -0.490879 H 1.701279 -1.425548 -2.515017 C -2.597262 -2.585161 -0.654428 H -2.532089 -3.083760 0.321639 H -3.657114 -2.546205 -0.929979 H -2.087691 -3.220450 -1.385752 C -2.651191 -0.224482 0.361160 H -2.658579 -0.666997 1.368971 H -2.036412 0.681172 0.434493 C -4.086153 0.173128 -0.018132 H -4.727906 -0.717295 -0.049652 H -4.088961 0.585187 -1.036938 C -4.703732 1.194963 0.945746 H -4.695693 0.782582 1.964170 H -4.069215 2.091648 0.978525 C -6.133723 1.595456 0.569243 H -6.799916 0.725082 0.562284 H -6.546123 2.323603 1.275564 H -6.169277 2.044521 -0.429966 H 2.362601 -2.868619 -1.579965 Zr 1.516075 -0.013114 -0.027113 C 0.503771 2.081925 -1.119079 H -0.568650 2.214612 -1.095372 C 1.249793 1.432704 -2.144376 H 0.833909 0.970417 -3.029058 C 2.622773 1.510220 -1.808219 H 3.446542 1.111037 -2.382446 C 2.730468 2.187521 -0.565108 H 3.651322 2.395420 -0.036845 C 1.421771 2.556921 -0.152161 H 1.169908 3.103525 0.747019 C 0.542761 -0.965398 2.178661 H -0.440235 -1.412861 2.158488 C 1.774705 -1.640231 1.973451 H 1.900084 -2.698123 1.786934 C 2.826847 -0.691087 2.083894 H 3.882637 -0.900584 1.994414 C 2.240920 0.573784 2.332536 H 2.776021 1.502457 2.477359 C 0.824862 0.406742 2.382799 H 0.096128 1.183173 2.574361 49 2rTS3, SCF energy in gas phase: -825.567243 a.u. C -2.936980 -1.149658 -0.732233 C -2.333791 -0.381269 -1.932743 H -2.527903 -0.755878 -2.938573 H -2.328226 0.708150 -1.876281 C -1.494538 -1.181708 -1.025421 C -0.313271 -1.766706 -0.783195 H -0.291445 -2.465183 0.056547 C 0.973665 -1.558680 -1.489056 H 3.652547 -0.395052 -1.079799 H 0.836384 -1.177164 -2.503955 C -3.760473 -2.397846 -1.030678 H -3.784198 -3.066294 -0.161161 H -4.796450 -2.150289 -1.288501 H -3.328347 -2.956509 -1.865920 C -3.418671 -0.309708 0.454149 H -3.378357 -0.927801 1.363475 H -2.704810 0.509163 0.615116 C -4.830071 0.277831 0.304148 H -5.564339 -0.533127 0.210839 H -4.886197 0.849216 -0.632932 C -5.233870 1.181842 1.476472 H -5.162082 0.613005 2.413759 H -4.509900 2.003672 1.565958 C -6.646078 1.759125 1.336879 H -7.396714 0.962140 1.285675 H -6.902321 2.402386 2.185236 H -6.740455 2.358972 0.424413 H 1.568589 -2.476807 -1.524996 Zr 2.096868 -0.014375 -0.171086 C 0.579047 1.891296 -0.991263 H -0.482397 1.691740 -1.033015 C 1.509409 1.656969 -2.034862 H 1.277690 1.269574 -3.017044 C 2.799794 2.029786 -1.566850 H 3.718929 1.983928 -2.132109 C 2.662941 2.482014 -0.229100 H 3.464101 2.835514 0.406984 C 1.289453 2.392965 0.130298 H 0.856354 2.684296 1.077931 C 1.467513 -1.098226 2.064920 H 0.416238 -1.238922 2.279296 C 2.318937 -2.024542 1.399944 H 2.033352 -2.999970 1.031396 C 3.616801 -1.453373 1.328528 H 4.491179 -1.909991 0.888446 C 3.564347 -0.172970 1.940385 H 4.392728 0.516734 2.037799 C 2.239253 0.042642 2.401777 H 1.880820 0.920778 2.922259 49 2rIM3, SCF energy in gas phase: -825.568152 a.u. C -3.229366 -1.218620 -0.583685 C -2.624610 -0.509872 -1.819979 H -2.781815 -0.962366 -2.799654 H -2.653648 0.580480 -1.839590 C -1.778767 -1.208369 -0.835860 C -0.566475 -1.637494 -0.483624 H -0.507203 -2.252444 0.417797 C 0.720297 -1.358053 -1.171792 H 3.684476 -0.049169 -1.536003 H 0.543081 -0.952837 -2.177189 C -3.991209 -2.518045 -0.819785 H -4.008832 -3.129971 0.090606 H -5.029864 -2.333668 -1.116959 H -3.514625 -3.109899 -1.606695 C -3.778811 -0.324583 0.530838 H -3.744957 -0.881065 1.479245 H -3.100951 0.529676 0.659501 C -5.204841 0.198256 0.301362 H -5.906500 -0.643757 0.235891 H -5.250020 0.709187 -0.670536 C -5.678269 1.155796 1.403070 H -5.619221 0.646531 2.374924 H -4.985223 2.006174 1.465557 C -7.103323 1.673840 1.184368 H -7.824926 0.849286 1.156605 H -7.409618 2.356167 1.984276 H -7.186534 2.215601 0.235191 H 1.304728 -2.286036 -1.278062 Zr 2.320780 0.053306 -0.282629 C 0.446703 1.765854 -0.641467 H -0.562671 1.379458 -0.626464 C 1.279147 1.875337 -1.782329 H 1.006491 1.605422 -2.794182 C 2.540466 2.383471 -1.370338 H 3.385885 2.583619 -2.012594 C 2.492568 2.572351 0.033953 H 3.292928 2.961137 0.649385 C 1.198059 2.185323 0.487930 H 0.838845 2.238607 1.507203 C 2.334488 -1.787414 1.523408 H 1.487466 -2.456066 1.584894 C 3.509700 -1.997981 0.761511 H 3.711831 -2.849815 0.125172 C 4.378146 -0.892129 0.965445 H 5.354493 -0.762698 0.520525 C 3.728707 0.013155 1.840439 H 4.134088 0.948449 2.202372 C 2.456737 -0.533427 2.179380 H 1.735013 -0.096616 2.856878 49 2rIM4, SCF energy in gas phase: -825.567713 a.u. C -3.236986 -1.446147 0.130058 C -2.409208 -1.471748 -1.177975 H -2.420512 -2.383916 -1.775313 H -2.385253 -0.562303 -1.780008 C -1.765209 -1.486225 0.146884 C -0.638302 -1.585604 0.852252 H -0.731415 -1.614823 1.941212 C 0.745353 -1.661665 0.328417 H 1.828902 0.223066 -2.051914 H 0.734159 -1.934084 -0.752554 C -3.991066 -2.717054 0.506959 H -4.179857 -2.751245 1.587078 H -4.959035 -2.783275 -0.002721 H -3.409712 -3.605861 0.244669 C -3.940836 -0.134568 0.487042 H -4.099759 -0.102009 1.575089 H -3.266429 0.700908 0.257510 C -5.280506 0.094516 -0.228797 H -5.989634 -0.699267 0.040757 H -5.127305 0.010841 -1.313816 C -5.912663 1.455396 0.093151 H -6.054526 1.541353 1.179328 H -5.211909 2.255055 -0.183756 C -7.251755 1.682356 -0.615580 H -7.985819 0.920397 -0.329214 H -7.675726 2.661376 -0.368657 H -7.136437 1.634787 -1.704515 H 1.311707 -2.442247 0.846804 Zr 2.085011 0.122510 -0.221212 C 0.497438 1.454648 1.288055 H -0.040228 0.916772 2.055786 C 0.046750 1.667575 -0.038526 H -0.882583 1.301661 -0.452131 C 1.036984 2.412719 -0.733216 H 0.981733 2.739120 -1.761645 C 2.114765 2.637956 0.159881 H 3.022038 3.183990 -0.062526 C 1.783731 2.041506 1.411639 H 2.388466 2.068613 2.308600 C 3.942906 -1.353499 0.790146 H 3.705848 -1.954177 1.657933 C 3.816743 -1.756020 -0.564008 H 3.461670 -2.718118 -0.909312 C 4.234468 -0.678081 -1.390235 H 4.267681 -0.679231 -2.469846 C 4.598584 0.400120 -0.543563 H 4.963233 1.365850 -0.867515 C 4.417681 -0.016799 0.805958 H 4.637036 0.570098 1.687904 49 2rTS4, SCF energy in gas phase: -825.567676 a.u. C 3.234162 1.433145 0.195419 C 2.395084 1.575043 -1.097741 H 2.411553 2.534135 -1.616388 H 2.353374 0.719517 -1.773108 C 1.762946 1.483984 0.229497 C 0.643069 1.524956 0.951994 H 0.747049 1.457190 2.038208 C -0.743975 1.652297 0.446199 H -1.636624 -0.255531 -2.005950 H -0.737644 2.034415 -0.597841 C 4.002975 2.662033 0.669326 H 4.200701 2.605733 1.746943 H 4.967493 2.761679 0.158426 H 3.427763 3.574334 0.486120 C 3.927098 0.090606 0.439673 H 4.082193 -0.036406 1.521372 H 3.246597 -0.716449 0.137477 C 5.267318 -0.091223 -0.288953 H 5.982223 0.671808 0.046212 H 5.119395 0.080455 -1.364266 C 5.884825 -1.479378 -0.073898 H 6.018989 -1.652794 1.002740 H 5.178179 -2.247451 -0.417284 C 7.226029 -1.662772 -0.791331 H 7.965499 -0.933161 -0.441575 H 7.639305 -2.662411 -0.620554 H 7.117864 -1.528082 -1.873701 H -1.313339 2.371659 1.044747 Zr -2.053685 -0.125485 -0.206730 C -0.640844 -1.470347 1.462146 H -0.165283 -0.937541 2.273393 C -0.073238 -1.711633 0.186622 H 0.898155 -1.369979 -0.141942 C -1.011290 -2.444089 -0.589066 H -0.867003 -2.786713 -1.603498 C -2.171903 -2.635980 0.202715 H -3.066071 -3.166321 -0.097147 C -1.946218 -2.028489 1.471941 H -2.630731 -2.032992 2.309890 C -3.967402 1.392336 0.631023 H -3.798313 1.994874 1.513284 C -3.717414 1.785109 -0.708453 H -3.319574 2.740210 -1.025124 C -4.077051 0.708360 -1.563146 H -4.015288 0.703311 -2.641500 C -4.531969 -0.358801 -0.746442 H -4.883020 -1.320379 -1.096639 C -4.463659 0.063407 0.611372 H -4.767308 -0.515081 1.473544 49 2rIM5, SCF energy in gas phase: -825.584092 a.u. C 2.246460 -0.850516 0.955543 C 1.625648 0.241583 1.835694 H 1.699612 0.143996 2.918989 H 1.699063 1.265514 1.477366 C 0.767094 -0.735190 1.096743 C -0.225021 -1.643343 1.465812 H -0.162856 -2.633177 1.009982 C -1.455262 -1.286610 2.047119 H 0.184304 0.572233 -0.879446 H -1.480922 -0.469377 2.761509 C 2.911442 -2.026784 1.660775 H 2.913528 -2.916931 1.019152 H 3.953285 -1.807326 1.919448 H 2.382386 -2.283353 2.583955 C 2.937357 -0.398297 -0.331061 H 3.001289 -1.256813 -1.016709 H 2.295100 0.337809 -0.825284 C 4.340200 0.195045 -0.129964 H 5.014551 -0.556026 0.303138 H 4.284627 1.011987 0.603368 C 4.958156 0.724853 -1.430816 H 5.004176 -0.088979 -2.167489 H 4.292930 1.485076 -1.862536 C 6.357050 1.319454 -1.238504 H 7.054600 0.572396 -0.842390 H 6.769390 1.690867 -2.182640 H 6.337403 2.157403 -0.532063 H -2.207842 -2.053684 2.197913 Zr -1.363331 0.051879 -0.062024 C -3.249858 -1.088803 -1.349382 H -4.268197 -0.920976 -1.024612 C -2.411228 -2.152609 -0.940018 H -2.671830 -2.927368 -0.232297 C -1.164522 -2.012050 -1.607098 H -0.309027 -2.665674 -1.508182 C -1.241351 -0.874727 -2.455517 H -0.460659 -0.517892 -3.110839 C -2.526402 -0.300358 -2.291996 H -2.901331 0.572101 -2.809446 C -2.693011 1.636391 1.483046 H -3.288824 1.212289 2.279497 C -1.329577 2.041144 1.574973 H -0.703392 1.968896 2.453396 C -0.942225 2.574970 0.321883 H 0.028209 2.977253 0.070055 C -2.053656 2.478473 -0.555615 H -2.073131 2.801150 -1.587870 C -3.138331 1.912460 0.168853 H -4.130972 1.722915 -0.217845 49 2rTS5, SCF energy in gas phase: -825.573021 a.u. C 2.225079 -0.582082 1.040437 C 1.620974 0.668002 1.668570 H 1.626244 0.768532 2.751665 H 1.742683 1.604151 1.129496 C 0.728787 -0.394240 1.083346 C -0.252137 -1.213276 1.707667 H -0.178393 -2.276659 1.482331 C -1.496524 -0.767453 2.251181 H 0.418093 0.127489 -0.343011 H -1.519042 0.164126 2.813284 C 2.801758 -1.639176 1.971149 H 2.817334 -2.622409 1.484895 H 3.830541 -1.397398 2.259223 H 2.206079 -1.727258 2.883806 C 2.977456 -0.408646 -0.278025 H 3.014869 -1.379433 -0.794226 H 2.400728 0.259260 -0.929300 C 4.403180 0.144148 -0.131630 H 5.014681 -0.540618 0.470543 H 4.367975 1.090720 0.425910 C 5.098555 0.375392 -1.479916 H 5.126637 -0.569432 -2.039934 H 4.495272 1.066746 -2.084233 C 6.520547 0.927540 -1.339022 H 7.158140 0.240600 -0.770718 H 6.988912 1.083458 -2.316429 H 6.521822 1.888964 -0.812584 H -2.164876 -1.530128 2.639089 Zr -1.432664 0.013263 -0.019506 C -3.261292 -1.387429 -1.164785 H -4.296058 -1.169820 -0.934168 C -2.446082 -2.333886 -0.502876 H -2.745523 -2.955864 0.329318 C -1.160073 -2.304565 -1.108668 H -0.314369 -2.921964 -0.839306 C -1.183510 -1.345938 -2.159418 H -0.368307 -1.115453 -2.830585 C -2.484032 -0.776789 -2.189958 H -2.831782 -0.025563 -2.885593 C -2.699385 1.979739 1.070541 H -3.312586 1.780413 1.938268 C -1.322070 2.337484 1.077852 H -0.701163 2.457064 1.954953 C -0.908199 2.537139 -0.266817 H 0.076746 2.837204 -0.596295 C -2.020473 2.285780 -1.105379 H -2.027756 2.355577 -2.184890 C -3.128184 1.943613 -0.277694 H -4.126588 1.705021 -0.620590 49 2rIM6, SCF energy in gas phase: -825.589349 a.u. C 2.812295 -0.481425 0.404496 C 2.202270 0.813394 0.897643 H 1.872981 0.842918 1.932936 H 2.618071 1.754193 0.542661 C 1.422374 -0.049550 -0.072586 C 0.154981 -0.793964 0.284414 H 0.177937 -1.806024 -0.126942 C -0.497900 -0.707965 1.601564 H 1.444903 0.318374 -1.099131 H -0.127660 0.042018 2.299182 C 2.926802 -1.638969 1.381603 H 3.014655 -2.593585 0.846713 H 3.810452 -1.538216 2.022282 H 2.048669 -1.700875 2.028286 C 3.946482 -0.377917 -0.611641 H 3.994761 -1.311049 -1.193515 H 3.705335 0.415788 -1.332476 C 5.331577 -0.088376 -0.011676 H 5.623541 -0.903006 0.664088 H 5.274237 0.816585 0.609368 C 6.423736 0.091791 -1.074362 H 6.467157 -0.807234 -1.704573 H 6.144114 0.916521 -1.744448 C 7.808844 0.365060 -0.479232 H 8.132730 -0.460255 0.165326 H 8.564994 0.491954 -1.261270 H 7.805211 1.275894 0.130586 H -0.754402 -1.638142 2.108596 Zr -1.997530 0.042006 0.041422 C -4.276722 -0.985440 -0.343076 H -5.150931 -0.379549 -0.144178 C -3.656783 -1.887403 0.566298 H -3.952360 -2.063349 1.592915 C -2.577142 -2.510955 -0.103689 H -1.894767 -3.228876 0.330411 C -2.521262 -2.010212 -1.428673 H -1.810546 -2.305760 -2.189369 C -3.572887 -1.061224 -1.581369 H -3.825112 -0.527880 -2.488686 C -2.285452 2.374792 1.156486 H -2.568237 2.435773 2.200064 C -0.962078 2.362516 0.655606 H -0.058602 2.393799 1.246265 C -1.019405 2.268784 -0.758669 H -0.167872 2.254455 -1.425545 C -2.392508 2.221097 -1.137819 H -2.775891 2.188860 -2.149451 C -3.176382 2.285451 0.051629 H -4.257217 2.299498 0.101338 49 2rTS6, SCF energy in gas phase: -825.557399 a.u. C -1.759604 1.559597 -0.129376 C -0.961836 1.277119 1.134005 H -0.886171 2.054791 1.891050 H -1.051981 0.281790 1.572457 C -0.232366 1.456245 -0.224719 C 0.427213 2.763562 -0.485985 H 0.473235 3.017333 -1.548044 C 0.928282 3.654513 0.381515 H 1.319895 -0.415465 2.042252 H 0.904482 3.490699 1.456198 C -2.399692 2.947824 -0.214447 H -2.538747 3.246946 -1.260872 H -3.388455 2.940791 0.256730 H -1.800642 3.715913 0.274152 C -2.695675 0.504463 -0.722796 H -3.063523 0.892721 -1.683758 H -2.142102 -0.398679 -0.966685 C -3.902498 0.136801 0.156855 H -4.483141 1.036374 0.397951 H -3.547186 -0.253276 1.121948 C -4.834050 -0.895023 -0.494049 H -5.188276 -0.503530 -1.457452 H -4.263538 -1.804196 -0.729888 C -6.036792 -1.259717 0.382050 H -6.646504 -0.376410 0.604077 H -6.683013 -1.994710 -0.109035 H -5.715608 -1.686432 1.339241 H 1.379698 4.581975 0.040884 Zr 1.197960 -0.356897 0.207409 C 1.020110 -2.585096 -1.054793 H 1.646783 -2.726365 -1.924714 C -0.295876 -2.058355 -1.056280 H -0.839855 -1.727435 -1.929712 C -0.769339 -2.073104 0.283261 H -1.747604 -1.764724 0.620079 C 0.249921 -2.610559 1.110524 H 0.189309 -2.765626 2.177808 C 1.353920 -2.929179 0.282936 H 2.284134 -3.366461 0.617281 C 3.259045 -0.218153 -1.306849 H 3.212791 -0.646067 -2.299534 C 2.961262 1.124922 -0.963336 H 2.616371 1.892368 -1.639478 C 3.183534 1.280615 0.427002 H 3.015187 2.184024 0.993338 C 3.650082 0.043171 0.944359 H 3.919021 -0.154924 1.971833 C 3.700801 -0.880778 -0.126771 H 4.028404 -1.908768 -0.063127 49 2rIM7, SCF energy in gas phase: -825.571763 a.u. C 1.826450 1.278610 0.379215 C 1.218927 1.870081 -0.874126 H 1.334819 2.940449 -1.040974 H 1.290302 1.284021 -1.790552 C 0.294124 1.403311 0.236124 C -0.398539 2.430063 1.050452 H -0.565719 2.161037 2.096427 C -0.859064 3.628560 0.653859 H -0.071331 -1.727574 -1.057515 H -0.720129 3.990576 -0.361880 C 2.558336 2.226245 1.320544 H 2.651141 1.791966 2.324963 H 3.572454 2.438840 0.963679 H 2.032167 3.178977 1.416653 C 2.476054 -0.098968 0.259026 H 2.520887 -0.567422 1.253762 H 1.837630 -0.752453 -0.353774 C 3.886733 -0.098071 -0.353011 H 4.569937 0.487911 0.275635 H 3.856543 0.409817 -1.326969 C 4.463699 -1.508689 -0.533216 H 4.482149 -2.019002 0.439840 H 3.789197 -2.096519 -1.170543 C 5.871750 -1.513231 -1.137131 H 6.577100 -0.964428 -0.502387 H 6.254909 -2.532238 -1.255747 H 5.879927 -1.037904 -2.124757 H -1.380098 4.291099 1.338980 Zr -1.060331 -0.458136 -0.148699 C -1.878784 -0.548107 2.258208 H -2.387009 0.321553 2.653457 C -0.481765 -0.806426 2.326942 H 0.262319 -0.159243 2.768390 C -0.237958 -2.055382 1.703481 H 0.725631 -2.527720 1.573884 C -1.482833 -2.580360 1.263129 H -1.624275 -3.515848 0.738626 C -2.495587 -1.656309 1.615400 H -3.554441 -1.768138 1.424477 C -3.288831 0.414958 -0.957211 H -4.015617 0.719150 -0.215355 C -2.332384 1.257552 -1.582662 H -2.163993 2.298918 -1.350477 C -1.600221 0.475017 -2.506334 H -0.781696 0.822416 -3.122402 C -2.117163 -0.849913 -2.480346 H -1.770321 -1.679615 -3.079095 C -3.161343 -0.887225 -1.524872 H -3.758875 -1.753460 -1.273194 49 2rTS7, SCF energy in gas phase: -825.570978 a.u. C -1.941094 1.186218 -0.440007 C -1.348738 1.866094 0.776180 H -1.450738 2.948575 0.852219 H -1.435494 1.353044 1.732503 C -0.417003 1.299721 -0.281074 C 0.312268 2.237372 -1.165494 H 0.359661 1.952298 -2.219370 C 0.946480 3.373800 -0.817620 H 0.019825 -1.471370 1.027353 H 0.923877 3.749513 0.202335 C -2.627235 2.077525 -1.468382 H -2.677918 1.584701 -2.448663 H -3.655122 2.313063 -1.170465 H -2.095318 3.023722 -1.599034 C -2.621542 -0.166655 -0.238789 H -2.647097 -0.704331 -1.199667 H -2.005304 -0.774916 0.433493 C -4.049411 -0.091892 0.325990 H -4.705058 0.453739 -0.365496 H -4.037586 0.490655 1.258089 C -4.660373 -1.472754 0.600057 H -4.663722 -2.058560 -0.329776 H -4.015310 -2.021017 1.300138 C -6.083711 -1.403588 1.162692 H -6.760247 -0.892808 0.467598 H -6.491746 -2.402646 1.349447 H -6.108244 -0.852023 2.109666 H 1.482136 3.972793 -1.548493 Zr 1.162616 -0.351553 0.122478 C 1.836619 -0.631381 -2.329503 H 2.191755 0.239450 -2.864923 C 0.484720 -1.069332 -2.239840 H -0.371547 -0.587954 -2.690037 C 0.460658 -2.254355 -1.461224 H -0.415818 -2.831901 -1.205859 C 1.794154 -2.548411 -1.068189 H 2.103256 -3.385856 -0.456537 C 2.643717 -1.553572 -1.614327 H 3.718684 -1.503257 -1.504546 C 3.455730 0.206524 1.120070 H 4.317899 0.237484 0.467240 C 2.624633 1.308123 1.452821 H 2.715525 2.309849 1.057595 C 1.629414 0.853472 2.352401 H 0.838413 1.453620 2.779704 C 1.855525 -0.530423 2.597990 H 1.277295 -1.162749 3.255587 C 2.984292 -0.927830 1.837415 H 3.408689 -1.922921 1.803787 49 2rIM8, SCF energy in gas phase: -825.571763 a.u. C 1.826450 1.278610 0.379215 C 1.218927 1.870081 -0.874126 H 1.334819 2.940449 -1.040974 H 1.290302 1.284021 -1.790552 C 0.294124 1.403311 0.236124 C -0.398539 2.430063 1.050452 H -0.565719 2.161037 2.096427 C -0.859064 3.628560 0.653859 H -0.071331 -1.727574 -1.057515 H -0.720129 3.990576 -0.361880 C 2.558336 2.226245 1.320544 H 2.651141 1.791966 2.324963 H 3.572454 2.438840 0.963679 H 2.032167 3.178977 1.416653 C 2.476054 -0.098968 0.259026 H 2.520887 -0.567422 1.253762 H 1.837630 -0.752453 -0.353774 C 3.886733 -0.098071 -0.353011 H 4.569937 0.487911 0.275635 H 3.856543 0.409817 -1.326969 C 4.463699 -1.508689 -0.533216 H 4.482149 -2.019002 0.439840 H 3.789197 -2.096519 -1.170543 C 5.871750 -1.513231 -1.137131 H 6.577100 -0.964428 -0.502387 H 6.254909 -2.532238 -1.255747 H 5.879927 -1.037904 -2.124757 H -1.380098 4.291099 1.338980 Zr -1.060331 -0.458136 -0.148699 C -1.878784 -0.548107 2.258208 H -2.387009 0.321553 2.653457 C -0.481765 -0.806426 2.326942 H 0.262319 -0.159243 2.768390 C -0.237958 -2.055382 1.703481 H 0.725631 -2.527720 1.573884 C -1.482833 -2.580360 1.263129 H -1.624275 -3.515848 0.738626 C -2.495587 -1.656309 1.615400 H -3.554441 -1.768138 1.424477 C -3.288831 0.414958 -0.957211 H -4.015617 0.719150 -0.215355 C -2.332384 1.257552 -1.582662 H -2.163993 2.298918 -1.350477 C -1.600221 0.475017 -2.506334 H -0.781696 0.822416 -3.122402 C -2.117163 -0.849913 -2.480346 H -1.770321 -1.679615 -3.079095 C -3.161343 -0.887225 -1.524872 H -3.758875 -1.753460 -1.273194 49 2rTS8, SCF energy in gas phase: -825.563209 a.u. C -1.807351 1.455952 -0.029621 C -1.236856 1.627544 1.345031 H -1.346403 2.594359 1.835180 H -1.301033 0.789651 2.040123 C -0.261961 1.525866 0.154524 C 0.389072 2.808322 -0.236525 H -0.267981 3.596332 -0.609586 C 1.691456 3.129498 -0.199613 H -0.106875 -1.914553 0.364443 H 2.461292 2.444081 0.138878 C -2.568715 2.624184 -0.646193 H -2.451593 2.649284 -1.737532 H -3.639927 2.539885 -0.435453 H -2.250401 3.592178 -0.253064 C -2.436532 0.098847 -0.357696 H -2.515247 -0.015046 -1.448797 H -1.772135 -0.711592 -0.021843 C -3.817640 -0.145804 0.273454 H -4.537535 0.601696 -0.084592 H -3.745774 -0.002863 1.360500 C -4.373826 -1.546273 -0.018684 H -4.437539 -1.691432 -1.106086 H -3.664314 -2.300920 0.346704 C -5.749940 -1.791309 0.608540 H -6.490472 -1.075523 0.233117 H -6.118740 -2.798086 0.385935 H -5.712594 -1.684450 1.698765 H 2.029580 4.115004 -0.507623 Zr 0.975734 -0.460440 0.027585 C 1.734028 0.310190 -2.302016 H 2.008993 1.350368 -2.405183 C 0.429928 -0.222903 -2.471688 H -0.448351 0.341765 -2.749514 C 0.485127 -1.618571 -2.213611 H -0.341634 -2.312522 -2.262945 C 1.824466 -1.945860 -1.875348 H 2.188491 -2.930902 -1.614591 C 2.596394 -0.755240 -1.935036 H 3.658137 -0.675068 -1.742388 C 3.080539 0.043636 1.342590 H 3.862219 0.622148 0.867762 C 2.034567 0.555723 2.157342 H 1.839241 1.598251 2.363161 C 1.264139 -0.540396 2.610673 H 0.382061 -0.482496 3.234472 C 1.847321 -1.738119 2.111761 H 1.488509 -2.741015 2.293007 C 2.970384 -1.378421 1.331438 H 3.633057 -2.062129 0.817826 49 2rIM9, SCF energy in gas phase: -825.581838 a.u. C 2.068142 1.237677 0.533296 C 1.651472 2.187370 -0.591274 H 1.805529 3.257072 -0.447762 H 1.828173 1.845068 -1.608871 C 0.612519 1.501713 0.221669 C -0.453838 2.069438 0.933353 H -0.941790 2.922609 0.458066 C -1.169427 1.434971 1.955676 H -0.011738 -0.297884 -1.309418 H -0.652824 0.760373 2.630305 C 2.603314 1.846356 1.822465 H 2.418405 1.183378 2.677247 H 3.684682 2.015339 1.766736 H 2.121204 2.804017 2.037941 C 2.752465 -0.058033 0.103049 H 2.704290 -0.786566 0.925730 H 2.183134 -0.486266 -0.728082 C 4.219174 0.112556 -0.324261 H 4.821462 0.484801 0.515227 H 4.279155 0.881164 -1.107075 C 4.843574 -1.189637 -0.843506 H 4.773917 -1.961290 -0.064259 H 4.250585 -1.560614 -1.690683 C 6.305341 -1.031100 -1.273924 H 6.930548 -0.695295 -0.438546 H 6.720700 -1.975772 -1.640483 H 6.403828 -0.291101 -2.076469 H -2.056296 1.912425 2.359340 Zr -1.310630 -0.124441 -0.033482 C -1.466022 -1.735218 1.980066 H -1.852092 -1.361567 2.918399 C -0.100374 -1.735049 1.570279 H 0.735726 -1.361559 2.144954 C -0.023692 -2.348697 0.295096 H 0.874757 -2.516764 -0.279061 C -1.339563 -2.701089 -0.098899 H -1.611494 -3.187715 -1.025882 C -2.227657 -2.332700 0.949411 H -3.298771 -2.485144 0.958842 C -3.774396 0.170251 -0.646976 H -4.522885 -0.243528 0.015569 C -3.261036 1.487708 -0.600401 H -3.535886 2.248229 0.117686 C -2.311463 1.628481 -1.648620 H -1.739733 2.516704 -1.879154 C -2.256695 0.402344 -2.363569 H -1.643962 0.199055 -3.229276 C -3.153773 -0.501503 -1.740518 H -3.351828 -1.516569 -2.056214 49 2rTS9, SCF energy in gas phase: -825.570971 a.u. C -2.063589 -1.137827 0.573294 C -1.665142 -2.178500 -0.464694 H -1.742163 -3.232870 -0.208004 H -1.896790 -1.950933 -1.502956 C -0.601593 -1.381857 0.227452 C 0.468206 -1.936787 0.985623 H 0.914734 -2.830203 0.549824 C 1.243886 -1.279602 1.988336 H -0.254487 -0.304137 -0.838555 H 0.743828 -0.618537 2.692788 C -2.519139 -1.618403 1.942538 H -2.365953 -0.841744 2.701847 H -3.585372 -1.870400 1.937909 H -1.960000 -2.503410 2.255466 C -2.797577 0.090512 0.043241 H -2.725909 0.904012 0.778693 H -2.285112 0.441329 -0.860216 C -4.278082 -0.153034 -0.290746 H -4.828177 -0.441191 0.614558 H -4.358183 -1.004520 -0.980489 C -4.957291 1.072827 -0.916024 H -4.864924 1.927246 -0.231448 H -4.417451 1.357494 -1.829596 C -6.435148 0.841627 -1.246854 H -7.008289 0.591225 -0.346761 H -6.890159 1.731978 -1.693180 H -6.557811 0.014622 -1.955649 H 2.066012 -1.842024 2.420245 Zr 1.375851 0.094829 0.022835 C 1.482986 1.900439 1.862738 H 1.897466 1.630574 2.823851 C 0.117402 1.796414 1.474999 H -0.693650 1.446757 2.099325 C -0.003428 2.284872 0.144545 H -0.916934 2.365352 -0.425817 C 1.285169 2.664361 -0.296730 H 1.524938 3.076587 -1.267785 C 2.204233 2.427485 0.766019 H 3.267887 2.625826 0.741856 C 3.816013 -0.225129 -0.723381 H 4.598971 0.209137 -0.115452 C 3.305190 -1.537694 -0.602944 H 3.619742 -2.275650 0.122242 C 2.288251 -1.705044 -1.582076 H 1.706808 -2.600977 -1.751066 C 2.178906 -0.495933 -2.322275 H 1.517203 -0.317524 -3.158103 C 3.123461 0.420147 -1.787251 H 3.303440 1.425588 -2.141802 49 2rIM10, SCF energy in gas phase: -825.590154 a.u. C -2.794864 -0.753524 -0.007126 C -2.137031 -0.338118 -1.309363 H -1.740914 -1.125341 -1.947782 H -2.554699 0.502346 -1.860303 C -1.415932 -0.086221 -0.001567 C -0.138876 -0.794711 0.351115 H -0.123774 -1.819835 -0.019299 C 0.464610 -0.617841 1.686524 H -1.456202 0.945132 0.345853 H 0.007035 0.134950 2.328662 C -2.920255 -2.234522 0.307174 H -3.024068 -2.397865 1.387121 H -3.796821 -2.674535 -0.181924 H -2.045351 -2.797859 -0.026946 C -3.963145 0.101917 0.477788 H -4.068764 -0.017075 1.566589 H -3.719200 1.160586 0.311498 C -5.311541 -0.198083 -0.196242 H -5.612781 -1.233107 0.012830 H -5.191781 -0.130445 -1.286653 C -6.434874 0.746143 0.251833 H -6.544433 0.686728 1.343506 H -6.144453 1.783310 0.034064 C -7.781586 0.443351 -0.413021 H -8.117438 -0.574130 -0.181811 H -8.561098 1.134909 -0.076121 H -7.712190 0.526316 -1.503823 H 0.736112 -1.512134 2.247645 Zr 1.991976 0.102362 0.143971 C 2.295704 2.534117 1.039583 H 2.659126 2.690665 2.047907 C 0.937646 2.422296 0.655733 H 0.088609 2.483737 1.321538 C 0.884875 2.215716 -0.749804 H -0.012312 2.106722 -1.342823 C 2.225271 2.193562 -1.233294 H 2.528982 2.086419 -2.266869 C 3.096738 2.393057 -0.124157 H 4.176760 2.446741 -0.164387 C 3.695067 -1.746274 0.810811 H 3.966041 -1.859511 1.852989 C 2.653268 -2.435421 0.145889 H 1.981528 -3.152383 0.598026 C 2.619012 -2.003404 -1.204421 H 1.940548 -2.359540 -1.968292 C 3.645922 -1.031563 -1.376805 H 3.905203 -0.533621 -2.302008 C 4.312432 -0.871467 -0.126071 H 5.162661 -0.229731 0.064508 49 2rTS10, SCF energy in gas phase: -825.579965 a.u. C -2.435153 -0.738726 0.369851 C -1.517006 -0.047997 -0.618805 H -0.979211 -0.696148 -1.310806 H -1.833382 0.898305 -1.048528 C -1.165070 -0.117243 0.909237 C 0.022006 -0.886616 1.384603 H -0.058242 -1.966452 1.301650 C 1.047493 -0.375056 2.258332 H -1.322353 0.833596 1.416124 H 0.875727 0.562438 2.785206 C -2.551244 -2.252713 0.300278 H -2.842636 -2.667794 1.272451 H -3.304570 -2.556436 -0.434002 H -1.608597 -2.722482 0.008444 C -3.737833 -0.011766 0.707530 H -4.109867 -0.382084 1.673833 H -3.519538 1.054268 0.856869 C -4.846323 -0.140693 -0.348939 H -5.133981 -1.193630 -0.466022 H -4.454715 0.178862 -1.324862 C -6.097750 0.679837 -0.009552 H -6.481355 0.365962 0.970867 H -5.819362 1.737076 0.099486 C -7.207692 0.549818 -1.057565 H -7.532511 -0.491612 -1.163643 H -8.085856 1.145636 -0.787785 H -6.865305 0.889427 -2.041869 H 1.604593 -1.094374 2.852881 Zr 1.626213 0.058247 0.016845 C 2.363562 2.303585 1.054338 H 2.759340 2.302672 2.059961 C 0.999299 2.498307 0.686668 H 0.178794 2.670376 1.369078 C 0.916506 2.476769 -0.727314 H 0.015142 2.599187 -1.314086 C 2.215001 2.256311 -1.246656 H 2.481907 2.201186 -2.293862 C 3.110125 2.157449 -0.139974 H 4.179931 2.005725 -0.202366 C 3.767288 -1.380642 0.002436 H 4.575209 -1.125898 0.676012 C 2.726018 -2.298279 0.269492 H 2.590514 -2.850585 1.189093 C 1.863906 -2.333555 -0.857159 H 0.985864 -2.956784 -0.963326 C 2.377834 -1.434143 -1.838427 H 1.982714 -1.276254 -2.833498 C 3.560737 -0.847055 -1.300791 H 4.203018 -0.139621 -1.806603 49 2rIM11, SCF energy in gas phase: -825.607574 a.u. C -1.799143 -0.760537 0.505426 C -1.025707 -0.306544 -0.761789 H -1.028841 -1.079177 -1.536034 H -1.455516 0.599185 -1.198429 C -0.774394 -0.328377 1.553097 C 0.305431 -1.037303 2.037993 H 0.332579 -2.109725 1.847390 C 1.545850 -0.413608 2.409736 H -0.847848 0.722393 1.834135 H 1.491726 0.552803 2.906497 C -2.061971 -2.273428 0.526351 H -2.524738 -2.585932 1.470181 H -2.727682 -2.560416 -0.292817 H -1.140138 -2.847901 0.400367 C -3.118694 0.016322 0.738032 H -3.505030 -0.231917 1.738357 H -2.877113 1.089481 0.765713 C -4.224144 -0.204291 -0.302303 H -4.570408 -1.245490 -0.268828 H -3.813564 -0.050551 -1.309290 C -5.431158 0.722146 -0.100144 H -5.829176 0.583247 0.914554 H -5.097923 1.767902 -0.152488 C -6.548739 0.490814 -1.122104 H -6.927627 -0.536375 -1.068778 H -7.394435 1.165683 -0.952661 H -6.190983 0.656312 -2.144932 H 2.330777 -1.052631 2.803504 Zr 1.264650 0.085153 0.033766 C 2.370549 2.302973 0.806717 H 3.096403 2.252517 1.606454 C 0.974596 2.528471 0.953388 H 0.456073 2.693233 1.888322 C 0.388118 2.533747 -0.335494 H -0.658607 2.684525 -0.555924 C 1.410784 2.288759 -1.283748 H 1.282706 2.233108 -2.356897 C 2.640732 2.163043 -0.574666 H 3.615084 2.000893 -1.014506 C 3.463299 -1.069919 -0.628421 H 4.384892 -0.645268 -0.253162 C 2.707815 -2.095688 -0.011180 H 2.946006 -2.577969 0.926457 C 1.577200 -2.361113 -0.823089 H 0.810278 -3.097178 -0.628046 C 1.647008 -1.517634 -1.965687 H 0.936635 -1.487304 -2.779487 C 2.813411 -0.728296 -1.850504 H 3.155406 0.003209 -2.569966 49 2rTS11, SCF energy in gas phase: -825.585156 a.u. C -1.579969 -0.715678 0.204133 C -0.959451 0.035986 -1.020117 H -1.086971 -0.483784 -1.973959 H -1.401977 1.030875 -1.129041 C -0.529496 -0.471798 1.329459 C 0.127615 -1.488250 2.139829 H 0.063286 -2.519204 1.791742 C 0.899407 -1.265111 3.235031 H -0.774462 0.415497 1.918183 H 0.993077 -0.275942 3.677408 C -1.785526 -2.209332 -0.098745 H -2.226939 -2.732148 0.758041 H -2.454199 -2.340874 -0.954967 H -0.847515 -2.712719 -0.346436 C -2.934200 -0.088631 0.638113 H -3.253836 -0.567223 1.575856 H -2.747873 0.966742 0.886939 C -4.078574 -0.149520 -0.383399 H -4.377015 -1.192272 -0.554077 H -3.725946 0.230300 -1.351845 C -5.313756 0.651705 0.050849 H -5.661285 0.284867 1.026529 H -5.027116 1.700790 0.208339 C -6.464582 0.584616 -0.958513 H -6.799965 -0.448026 -1.109262 H -7.328536 1.168463 -0.623421 H -6.157434 0.975856 -1.935415 H 1.400594 -2.078932 3.748530 Zr 1.174349 0.165415 -0.090938 C 1.508664 2.245268 1.430281 H 1.442227 2.104865 2.501380 C 0.440958 2.590299 0.567938 H -0.586747 2.750995 0.862491 C 0.944991 2.655849 -0.756594 H 0.373572 2.892831 -1.643553 C 2.331340 2.355241 -0.710753 H 3.005009 2.337757 -1.556940 C 2.681470 2.091853 0.643027 H 3.668455 1.843947 1.011355 C 3.368085 -0.706060 -1.209222 H 4.214378 -0.032822 -1.241358 C 3.058387 -1.597216 -0.153874 H 3.634183 -1.740092 0.751416 C 1.873025 -2.303085 -0.511858 H 1.412831 -3.091658 0.063948 C 1.447447 -1.828345 -1.776696 H 0.582241 -2.169236 -2.325834 C 2.361929 -0.831378 -2.203623 H 2.307423 -0.273927 -3.130127 49 2rIM12, SCF energy in gas phase: -825.591829 a.u. C -1.383350 -0.819494 -0.179131 C -0.793654 0.147621 -1.295442 H -0.796224 -0.328971 -2.277782 H -1.366228 1.074957 -1.366641 C -0.359194 -0.972638 1.054125 C -0.073008 -2.318860 1.583396 H 0.146255 -3.100394 0.855622 C -0.019050 -2.667074 2.880640 H -0.711559 -0.340521 1.874607 H -0.233678 -1.954317 3.674215 C -1.698741 -2.187182 -0.816433 H -2.146331 -2.872442 -0.088374 H -2.398266 -2.063795 -1.648283 H -0.805919 -2.668527 -1.221267 C -2.693060 -0.224633 0.419113 H -3.001207 -0.866203 1.256532 H -2.454288 0.751629 0.861262 C -3.885506 -0.045507 -0.532395 H -4.242412 -1.023735 -0.878397 H -3.571029 0.501881 -1.430563 C -5.055907 0.697887 0.127885 H -5.356389 0.164064 1.039878 H -4.715807 1.689624 0.457186 C -6.269602 0.855332 -0.793780 H -6.656823 -0.120582 -1.108573 H -7.084986 1.391329 -0.296540 H -6.009121 1.413415 -1.700573 H 0.250143 -3.672859 3.188694 Zr 1.129013 0.281709 -0.141114 C 1.038814 1.882978 1.908263 H 0.840882 1.453927 2.881216 C 0.070401 2.378536 0.998899 H -0.999112 2.390235 1.155485 C 0.744848 2.857020 -0.153574 H 0.280912 3.296782 -1.026098 C 2.134320 2.651629 0.039380 H 2.919678 2.920860 -0.654164 C 2.316349 2.045583 1.313974 H 3.263965 1.778337 1.762521 C 3.548013 -0.547829 -0.392628 H 4.299232 -0.102377 0.245709 C 2.795448 -1.713329 -0.105273 H 2.844752 -2.303111 0.800457 C 1.942724 -1.961625 -1.211761 H 1.258315 -2.791672 -1.304566 C 2.164200 -0.954100 -2.183602 H 1.669797 -0.871689 -3.141533 C 3.152483 -0.072164 -1.675048 H 3.555742 0.792883 -2.185117 49 2rTS12, SCF energy in gas phase: -825.557872 a.u. C -2.205215 -0.045054 0.764899 C -1.271512 -0.188248 -0.434537 H -0.922396 -1.203493 -0.569208 H -1.572533 0.303586 -1.354855 C -1.030429 0.846683 0.968172 C 0.124161 0.872668 1.844556 H 0.409840 1.887884 2.090199 C 1.022462 -0.136203 2.346366 H -1.237293 1.848521 0.594569 H 0.674985 -1.160193 2.485437 C -2.330862 -1.262611 1.671052 H -2.742788 -0.974135 2.644661 H -2.992698 -2.016979 1.232380 H -1.364400 -1.736010 1.856391 C -3.533658 0.673157 0.503592 H -3.959457 0.995766 1.464899 H -3.328661 1.592935 -0.061870 C -4.575662 -0.150451 -0.266745 H -4.860793 -1.036291 0.315684 H -4.126420 -0.527649 -1.196230 C -5.841013 0.649795 -0.603985 H -6.282418 1.037331 0.324410 H -5.563969 1.531823 -1.197681 C -6.888864 -0.168741 -1.364723 H -7.215446 -1.036251 -0.779869 H -7.776380 0.430242 -1.593790 H -6.486957 -0.543610 -2.313074 H 1.690283 0.180804 3.142695 Zr 1.412744 0.036155 0.041445 C 3.576436 1.377875 -0.487788 H 4.531572 0.883572 -0.374224 C 2.888021 2.090079 0.529186 H 3.239203 2.259914 1.537455 C 1.680385 2.588863 -0.040874 H 0.958332 3.225121 0.449873 C 1.611020 2.152191 -1.390548 H 0.827090 2.386095 -2.098654 C 2.795655 1.413787 -1.665745 H 3.047864 0.958328 -2.612650 C 2.325589 -2.356308 0.594382 H 2.564771 -2.566026 1.627173 C 1.070394 -2.555721 -0.032466 H 0.189724 -2.977556 0.434017 C 1.198903 -2.184064 -1.406075 H 0.426940 -2.249388 -2.162733 C 2.525128 -1.760407 -1.616388 H 2.942412 -1.428461 -2.557130 C 3.218926 -1.842178 -0.375024 H 4.260647 -1.602752 -0.209549 49 2rIM13, SCF energy in gas phase: -825.603131 a.u. C 1.839588 -0.135298 0.904928 C 1.000027 0.151010 -0.380971 H 1.337365 1.092551 -0.829142 H 1.240260 -0.628408 -1.117333 C 1.192472 -1.252098 1.738293 C -0.045433 -1.298494 2.276216 H -0.305121 -2.236597 2.770605 C -1.135037 -0.285120 2.212110 H 1.823738 -2.123650 1.913344 H -0.829728 0.692048 2.599999 C 2.001955 1.136226 1.771818 H 2.650496 0.938295 2.632726 H 2.444628 1.955775 1.195533 H 1.044784 1.488547 2.160951 C 3.260100 -0.652301 0.513271 H 3.805317 -0.894255 1.438722 H 3.133342 -1.605855 -0.019839 C 4.132602 0.272944 -0.342683 H 4.313637 1.218697 0.184824 H 3.600820 0.533691 -1.266646 C 5.486584 -0.354686 -0.703805 H 6.019072 -0.625744 0.218253 H 5.316772 -1.297318 -1.242115 C 6.371420 0.564907 -1.551641 H 6.590004 1.500741 -1.024282 H 7.327842 0.090298 -1.795461 H 5.880045 0.827084 -2.495795 H -2.020836 -0.601873 2.768072 Zr -1.306206 0.040133 -0.053723 C -3.179592 -1.669662 -0.579258 H -4.175683 -1.454635 -0.214192 C -2.181496 -2.408597 0.108592 H -2.283625 -2.856252 1.086719 C -1.031348 -2.465253 -0.720177 H -0.092822 -2.936507 -0.467229 C -1.316666 -1.763744 -1.918828 H -0.639435 -1.625288 -2.751620 C -2.648677 -1.279496 -1.836034 H -3.168725 -0.715241 -2.598217 C -2.603202 2.119443 0.809028 H -3.056759 2.063305 1.789320 C -1.299459 2.599691 0.518110 H -0.583003 2.969257 1.239011 C -1.095643 2.509182 -0.879823 H -0.201965 2.802114 -1.412323 C -2.263202 1.950702 -1.457973 H -2.427179 1.773338 -2.512333 C -3.200942 1.716250 -0.410172 H -4.199304 1.316919 -0.528633 49 2rTS13, SCF energy in gas phase: -825.573211 a.u. C -1.608297 -0.534565 0.319854 C -0.960342 0.139731 -0.929769 H -1.135680 -0.382801 -1.874117 H -1.335996 1.161925 -1.039511 C -0.620853 -0.104725 1.449809 C 0.094440 -0.852373 2.471643 H 0.446316 -0.204764 3.280115 C 0.515676 -2.143373 2.572562 H -0.931073 0.860483 1.846154 H 0.204982 -2.925285 1.891352 C -1.770063 -2.055225 0.146662 H -2.179278 -2.513552 1.053358 H -2.454329 -2.272391 -0.679765 H -0.830104 -2.557312 -0.086270 C -3.002958 0.079292 0.646259 H -3.350308 -0.339048 1.602905 H -2.858353 1.154946 0.821108 C -4.098300 -0.089813 -0.415531 H -4.358307 -1.150218 -0.528716 H -3.716148 0.239422 -1.391151 C -5.375493 0.695055 -0.083661 H -5.749706 0.380479 0.900313 H -5.129709 1.761516 0.014094 C -6.481687 0.520494 -1.129356 H -6.774850 -0.531498 -1.223889 H -7.378007 1.092441 -0.866530 H -6.149407 0.858718 -2.117711 H 1.124967 -2.450372 3.416444 Zr 1.174502 0.131986 -0.000877 C 1.832374 2.213098 1.434599 H 1.836817 2.114788 2.512735 C 0.743162 2.653102 0.643582 H -0.232722 2.938125 1.009519 C 1.140380 2.620320 -0.715003 H 0.532127 2.899168 -1.564248 C 2.488709 2.171720 -0.763739 H 3.088697 2.071058 -1.656728 C 2.916541 1.915598 0.566835 H 3.897566 1.571679 0.867487 C 3.312723 -0.807241 -1.339501 H 4.188172 -0.176241 -1.416377 C 3.012696 -1.672394 -0.258891 H 3.643796 -1.869609 0.598403 C 1.776101 -2.321708 -0.554615 H 1.313825 -3.088781 0.046828 C 1.301727 -1.816602 -1.784810 H 0.392044 -2.113130 -2.285768 C 2.242811 -0.862878 -2.262760 H 2.158506 -0.294268 -3.179978 49 2rIM14, SCF energy in gas phase: -825.586345 a.u. C 1.423106 0.685314 -0.043562 C 0.812951 -0.259071 -1.170944 H 0.917861 0.179733 -2.164715 H 1.310499 -1.232234 -1.179945 C 0.421482 0.751059 1.195660 C 0.218923 1.909850 2.088227 H -0.140859 1.589290 3.070205 C 0.343900 3.244961 1.950679 H 0.677923 -0.094498 1.842935 H 0.693895 3.737804 1.052583 C 1.728626 2.065369 -0.656217 H 2.270091 2.699905 0.050595 H 2.350780 1.948270 -1.548613 H 0.823214 2.594922 -0.959085 C 2.747109 0.064384 0.501195 H 3.071816 0.666007 1.361828 H 2.513930 -0.933424 0.898649 C 3.916003 -0.067215 -0.485594 H 4.251997 0.927283 -0.805526 H 3.582243 -0.586545 -1.393551 C 5.111890 -0.819614 0.116149 H 5.429650 -0.315815 1.039264 H 4.792586 -1.827149 0.416943 C 6.302629 -0.926705 -0.842007 H 6.669171 0.065331 -1.130019 H 7.137553 -1.469877 -0.386695 H 6.025071 -1.454148 -1.762007 H 0.097281 3.894974 2.785029 Zr -1.168826 -0.269989 -0.114430 C -1.357496 -2.008441 1.824942 H -1.187488 -1.668918 2.838141 C -0.379320 -2.538165 0.945527 H 0.672958 -2.659397 1.165105 C -1.013623 -2.868573 -0.278653 H -0.533963 -3.294821 -1.149419 C -2.387750 -2.537097 -0.160476 H -3.143699 -2.678515 -0.921862 C -2.600582 -2.001258 1.140403 H -3.547228 -1.666324 1.544039 C -3.499377 0.512406 -0.923675 H -4.335705 -0.163905 -0.806247 C -3.054657 1.462721 0.030877 H -3.495622 1.646729 1.002502 C -1.934970 2.145573 -0.515753 H -1.377162 2.922951 -0.012646 C -1.682852 1.607054 -1.804263 H -0.902045 1.914810 -2.484532 C -2.642050 0.589050 -2.051938 H -2.715379 -0.012481 -2.949231 49 2rTS14, SCF energy in gas phase: -825.580441 a.u. C -1.423776 -0.740174 -0.046556 C -0.821555 0.177674 -1.188913 H -0.877062 -0.307134 -2.165118 H -1.349056 1.132236 -1.255045 C -0.397321 -0.802184 1.209054 C -0.441845 -2.024562 2.070474 H -1.179115 -1.989180 2.880206 C 0.279584 -3.150484 2.003146 H -0.717437 0.022083 1.857021 H 1.056654 -3.307302 1.263728 C -1.698880 -2.146563 -0.607217 H -2.172472 -2.789713 0.140668 H -2.358753 -2.083479 -1.477659 H -0.782945 -2.647138 -0.926981 C -2.751227 -0.124144 0.489342 H -3.073211 -0.708169 1.363481 H -2.529507 0.884421 0.864832 C -3.923889 -0.027289 -0.497859 H -4.255447 -1.032801 -0.786516 H -3.593450 0.464892 -1.421963 C -5.121462 0.739870 0.081331 H -5.438727 0.263733 1.019302 H -4.804093 1.756629 0.351737 C -6.312203 0.816574 -0.879734 H -6.677555 -0.183993 -1.138117 H -7.147821 1.372317 -0.441152 H -6.034838 1.316603 -1.814970 H 0.108307 -3.964892 2.701987 Zr 1.138635 0.263765 -0.087948 C 1.166343 2.006479 1.860613 H 0.959889 1.655179 2.862568 C 0.213622 2.493788 0.932020 H -0.852590 2.569694 1.096474 C 0.896374 2.854173 -0.258952 H 0.444519 3.261056 -1.153614 C 2.275164 2.588775 -0.066171 H 3.063275 2.761769 -0.787073 C 2.442116 2.054237 1.241134 H 3.379771 1.762536 1.695929 C 3.550514 -0.480834 -0.617169 H 4.355682 0.086252 -0.169692 C 2.927856 -1.624735 -0.059487 H 3.166296 -2.081342 0.892290 C 1.935028 -2.067712 -0.972553 H 1.305295 -2.935111 -0.847553 C 1.937281 -1.195415 -2.089423 H 1.302900 -1.273834 -2.960648 C 2.930348 -0.207040 -1.867307 H 3.183662 0.601478 -2.540834 7 CH3CHO, SCF energy in gas phase: -153.832735 a.u. C 1.170591 -0.149175 -0.000056 H 1.712659 0.219149 -0.879683 H 1.155394 -1.240286 0.000761 H 1.712259 0.220469 0.879521 C -0.233765 0.399651 -0.000007 H -0.299151 1.512163 -0.000155 O -1.237765 -0.276794 -0.000009 49 2rIM15, SCF energy in gas phase: -825.589446 a.u. C 2.456705 -0.869762 0.216977 C 2.449298 -1.499317 1.595937 H 2.205070 -2.556411 1.670736 H 3.181402 -1.163449 2.327359 C 1.326941 -0.554362 1.187237 C -0.089445 -1.040263 1.040009 H -0.131424 -2.077590 0.707032 C -1.084650 -0.709455 2.080237 H 1.402154 0.434499 1.638466 H -0.771661 0.001930 2.844422 C 2.181938 -1.759872 -0.985024 H 1.814580 -1.171832 -1.836276 H 3.089122 -2.280271 -1.312053 H 1.432689 -2.523748 -0.763004 C 3.485275 0.232085 -0.032804 H 3.154518 0.854057 -0.879457 H 3.510408 0.898062 0.840642 C 4.913704 -0.264392 -0.307901 H 4.926769 -0.886981 -1.212420 H 5.230023 -0.918551 0.516314 C 5.928598 0.874199 -0.473215 H 5.606275 1.531700 -1.292559 H 5.924789 1.496964 0.432107 C 7.353215 0.380979 -0.746118 H 7.398046 -0.212576 -1.666513 H 8.053196 1.216096 -0.855274 H 7.716266 -0.252457 0.071377 H -1.664789 -1.526841 2.508280 Zr -1.851006 0.148017 0.104311 C -4.064138 -0.488667 -0.949195 H -4.818333 0.278791 -1.064000 C -3.946739 -1.392013 0.143557 H -4.570863 -1.408612 1.028131 C -2.860551 -2.259773 -0.121023 H -2.502497 -3.041053 0.535504 C -2.302075 -1.910542 -1.376785 H -1.466844 -2.400466 -1.859421 C -3.044668 -0.810163 -1.893375 H -2.893561 -0.331657 -2.852395 C -2.111371 2.613031 0.920329 H -2.774765 2.833240 1.747745 C -0.731637 2.312892 1.020903 H -0.162412 2.267245 1.938489 C -0.228317 2.074357 -0.286124 H 0.796505 1.841238 -0.538338 C -1.311709 2.224358 -1.200935 H -1.253010 2.142871 -2.278805 C -2.475758 2.559587 -0.451270 H -3.459127 2.757656 -0.857024 49 2rTS15, SCF energy in gas phase: -825.564685 a.u. C 1.706773 -0.942580 0.288738 C 1.886594 -1.535864 1.664896 H 1.741860 -2.614335 1.741984 H 2.745789 -1.205082 2.250141 C 0.651372 -0.721340 1.785715 C -0.680027 -1.239081 1.953211 H -0.802050 -2.313426 1.842735 C -1.831632 -0.423514 2.269870 H 0.827871 0.296804 2.125612 H -1.681123 0.454744 2.897521 C 1.497983 -1.987395 -0.794376 H 1.320138 -1.534129 -1.773281 H 2.392127 -2.625067 -0.876547 H 0.661866 -2.653836 -0.568996 C 2.688849 0.167691 -0.062550 H 2.360639 0.680591 -0.975243 H 2.689560 0.923349 0.735054 C 4.141307 -0.313130 -0.267439 H 4.183077 -1.014953 -1.110719 H 4.473755 -0.876387 0.615126 C 5.118657 0.841067 -0.527628 H 4.780459 1.412163 -1.403264 H 5.086346 1.540164 0.319481 C 6.561124 0.375008 -0.749442 H 6.632783 -0.295736 -1.613224 H 7.231985 1.221459 -0.929823 H 6.940317 -0.169666 0.122824 H -2.735160 -0.964229 2.535448 Zr -1.255289 0.079053 0.070729 C -3.501269 -0.454506 -1.109651 H -4.326315 0.231170 -0.969287 C -3.214792 -1.574890 -0.295283 H -3.792319 -1.903436 0.556390 C -2.038866 -2.194320 -0.801075 H -1.593779 -3.103294 -0.422349 C -1.603356 -1.451719 -1.937858 H -0.769782 -1.693276 -2.580834 C -2.511133 -0.377732 -2.123229 H -2.455472 0.369542 -2.903254 C -2.070682 2.414237 0.794011 H -2.922446 2.464707 1.457685 C -0.699915 2.399745 1.182741 H -0.331194 2.427558 2.199427 C 0.090765 2.368663 0.012290 H 1.169647 2.361128 -0.024301 C -0.772563 2.351196 -1.111254 H -0.468722 2.353599 -2.149770 C -2.109912 2.403513 -0.621527 H -3.003964 2.437458 -1.228643 49 2rIM16, SCF energy in gas phase: -825.591255 a.u. C 1.327709 -0.931086 -0.211732 C 1.320281 -1.634949 1.164312 H 0.831686 -2.615660 1.096098 H 2.313307 -1.811141 1.605728 C 0.453096 -0.697864 1.959497 C -0.847101 -0.954958 2.343947 H -1.184764 -1.987724 2.261121 C -1.844199 0.064079 2.445811 H 0.864217 0.293769 2.150661 H -1.534262 1.020944 2.858759 C 1.486959 -1.928139 -1.363750 H 1.442728 -1.430902 -2.341625 H 2.457025 -2.449761 -1.319001 H 0.726976 -2.713462 -1.357350 C 2.471488 0.106174 -0.286407 H 2.428731 0.603880 -1.264312 H 2.328581 0.899022 0.460348 C 3.919617 -0.413528 -0.120668 H 4.139814 -1.176396 -0.878009 H 4.043319 -0.906822 0.852122 C 4.959657 0.709903 -0.236568 H 4.848248 1.208375 -1.209659 H 4.750655 1.478565 0.520831 C 6.402901 0.219838 -0.078638 H 6.655030 -0.522000 -0.845223 H 7.119797 1.043506 -0.164890 H 6.555841 -0.252982 0.898423 H -2.849274 -0.227920 2.736134 Zr -1.093104 0.138265 0.101564 C -3.449146 -0.666663 -0.599837 H -4.301455 -0.069840 -0.303869 C -2.909960 -1.760427 0.119012 H -3.274732 -2.130725 1.066765 C -1.801603 -2.264317 -0.603202 H -1.182273 -3.100745 -0.312489 C -1.666411 -1.495571 -1.793006 H -0.927808 -1.642715 -2.566493 C -2.693880 -0.522373 -1.796172 H -2.877691 0.202155 -2.576856 C -1.507135 2.636671 0.713819 H -2.029917 2.871539 1.629536 C -0.101757 2.493420 0.558700 H 0.641348 2.627538 1.333280 C 0.161650 2.228395 -0.813372 H 1.133589 2.108362 -1.262338 C -1.074718 2.174147 -1.492894 H -1.204901 1.999427 -2.552305 C -2.110495 2.419716 -0.546094 H -3.171389 2.456297 -0.754506 56 2rTS16, SCF energy in gas phase: -979.429508 a.u. C -1.706079 0.496527 0.763985 C -1.414180 -1.045944 0.770048 H -1.572218 -1.483263 1.758655 H -2.052875 -1.587552 0.068208 C -0.426072 1.246568 0.175998 C 0.083773 2.428887 0.882969 H 0.293261 2.309621 1.947307 C 0.348562 3.640771 0.353159 H -0.632549 1.519000 -0.867117 H 0.116625 3.873160 -0.684311 C -2.035913 0.969287 2.192928 H -2.254792 2.042798 2.219827 H -2.905972 0.430235 2.579822 H -1.212415 0.780273 2.885952 C -2.901690 0.847258 -0.168672 H -2.983240 1.942735 -0.217201 H -2.646133 0.521356 -1.186506 C -4.273107 0.258822 0.195027 H -4.628819 0.684932 1.141936 H -4.182528 -0.822785 0.361428 C -5.332681 0.512814 -0.886951 H -5.418832 1.593512 -1.065391 H -4.991901 0.077046 -1.836590 C -6.709960 -0.056779 -0.531853 H -7.096296 0.387211 0.392908 H -7.441732 0.136192 -1.323649 H -6.662486 -1.141412 -0.380121 H 0.758751 4.447805 0.953904 Zr 0.739267 -0.770328 0.062917 C 0.811870 -0.542547 -2.520907 H 0.883068 0.458275 -2.924101 C -0.384231 -1.249009 -2.257439 H -1.388096 -0.882460 -2.419729 C -0.040411 -2.519906 -1.725310 H -0.735504 -3.288283 -1.415374 C 1.372461 -2.601055 -1.673616 H 1.948222 -3.448685 -1.327001 C 1.904068 -1.372124 -2.146589 H 2.951039 -1.114362 -2.222521 C 2.997780 -1.213220 1.167369 H 3.857047 -1.222346 0.511019 C 2.488741 -0.080687 1.852522 H 2.873882 0.926146 1.778928 C 1.358063 -0.491239 2.598013 H 0.752755 0.142222 3.230102 C 1.170763 -1.883641 2.390642 H 0.393627 -2.494138 2.827853 C 2.187067 -2.331366 1.512380 H 2.327004 -3.348916 1.172942 C 3.711643 3.492108 -1.129291 H 4.084373 3.799008 -2.114596 H 4.544125 3.179372 -0.496481 H 3.209431 4.360696 -0.690506 C 2.718471 2.375600 -1.290477 H 1.839332 2.602390 -1.922737 O 2.853693 1.268322 -0.799646 56 2rIM17, SCF energy in gas phase: -979.502316 a.u. C -2.010090 0.803595 0.445656 C -1.232560 -0.484044 0.000754 H -1.619056 -1.360896 0.539559 H -1.499770 -0.652260 -1.048689 C -1.149479 1.933642 -0.082430 C -0.413610 2.808506 0.607190 H -0.527784 2.875765 1.686714 C 0.766798 3.537897 0.008202 H -1.003595 1.883906 -1.165363 H 0.464559 4.356321 -0.660210 C -2.195046 0.878286 1.969196 H -2.748918 1.779752 2.256438 H -2.755655 0.013092 2.336314 H -1.238161 0.897562 2.495276 C -3.402775 0.888593 -0.252277 H -3.868755 1.845408 0.026552 H -3.234194 0.941249 -1.337735 C -4.394869 -0.247988 0.028749 H -4.624921 -0.293596 1.101429 H -3.935900 -1.211747 -0.227697 C -5.709257 -0.094691 -0.749768 H -6.167063 0.872950 -0.502327 H -5.490160 -0.057986 -1.825846 C -6.711921 -1.219164 -0.471094 H -6.980736 -1.256337 0.590982 H -7.636383 -1.084611 -1.042663 H -6.294865 -2.196989 -0.738622 H 1.352365 3.996861 0.813664 Zr 1.166424 -0.540500 0.010164 C 2.088295 -0.595545 -2.435687 H 2.557409 0.310328 -2.794358 C 0.720997 -0.923276 -2.548113 H -0.040415 -0.323116 -3.027883 C 0.515962 -2.188025 -1.921049 H -0.426364 -2.713092 -1.845279 C 1.757199 -2.631154 -1.420169 H 1.937872 -3.561792 -0.899785 C 2.731425 -1.628871 -1.702974 H 3.784691 -1.674754 -1.459076 C 2.705194 -0.560266 2.096016 H 3.568766 0.088835 2.042906 C 1.424465 -0.200702 2.579931 H 1.145517 0.769501 2.967319 C 0.566574 -1.323790 2.435304 H -0.472550 -1.371363 2.723538 C 1.315972 -2.375793 1.854126 H 0.946031 -3.364975 1.617847 C 2.639867 -1.901238 1.638679 H 3.460338 -2.469802 1.221379 C 3.083989 3.185929 -0.994584 H 3.713720 2.529109 -1.602855 H 3.574978 3.327915 -0.026083 H 3.016090 4.158583 -1.494963 C 1.695461 2.577698 -0.795566 H 1.241486 2.418563 -1.788884 O 1.798617 1.338750 -0.134836 58 2rTS17, SCF energy in gas phase: -1440.285466 a.u. C 2.018127 0.921928 -0.491514 C 1.285826 -0.272721 0.214264 H 2.025600 -1.012601 0.542886 H 0.939293 0.106926 1.189745 C 1.085733 2.083942 -0.226383 C 0.256013 2.724094 -1.053086 H 0.339753 2.582037 -2.128398 C -0.948294 3.494017 -0.556770 H 0.972478 2.277862 0.841457 H -0.725055 4.555778 -0.377551 C 2.269279 0.674674 -1.986262 H 2.863524 1.487551 -2.419667 H 2.803018 -0.264741 -2.146720 H 1.333390 0.612943 -2.545675 C 3.366734 1.225650 0.234539 H 3.741852 2.188410 -0.141590 H 3.151413 1.382413 1.301714 C 4.484450 0.181675 0.103677 H 4.784174 0.084105 -0.947263 H 4.122081 -0.809502 0.406845 C 5.720757 0.535602 0.942789 H 6.087904 1.528223 0.647560 H 5.428924 0.623521 1.998532 C 6.852859 -0.488097 0.810182 H 7.191700 -0.571694 -0.228681 H 7.718304 -0.210151 1.420976 H 6.525686 -1.484086 1.129627 H -1.717807 3.484079 -1.339938 Zr -1.292301 -0.364445 0.205541 C -2.078834 -0.752449 2.676083 H -2.505400 0.105725 3.176445 C -0.718600 -1.116516 2.669009 H 0.074960 -0.612005 3.203808 C -0.569072 -2.273749 1.842351 H 0.352484 -2.795638 1.624451 C -1.841685 -2.617466 1.345080 H -2.061224 -3.453033 0.695832 C -2.778154 -1.651536 1.825603 H -3.845071 -1.650567 1.647092 C -3.136045 0.119490 -1.551385 H -3.904173 0.829220 -1.274228 C -1.913781 0.421587 -2.200111 H -1.589800 1.401325 -2.515248 C -1.184864 -0.785631 -2.350906 H -0.214578 -0.908468 -2.807309 C -1.958795 -1.839128 -1.801352 H -1.659507 -2.876342 -1.770945 C -3.166256 -1.279353 -1.307628 H -3.978947 -1.823998 -0.847095 C -2.969063 3.460876 0.991789 H -3.369437 3.089513 1.939378 H -3.645055 3.153000 0.186798 H -2.957067 4.555658 1.028177 C -1.561535 2.914781 0.749285 H -0.926289 3.228305 1.592703 O -1.578129 1.501882 0.761650 Cl 1.228718 -2.870731 -1.296902 H 0.982940 -1.528613 -0.626742 58 2rIM18, SCF energy in gas phase: -1440.410245 a.u. C 3.894450 -0.003987 0.461323 C 4.087906 -0.328184 1.962439 H 4.769697 -1.172299 2.108060 H 4.496334 0.531944 2.505956 C 2.944365 1.179191 0.366737 C 1.743650 1.232380 -0.218220 H 1.324432 0.352859 -0.701148 C 0.887242 2.469920 -0.253035 H 3.323943 2.089022 0.841027 H 1.444227 3.323407 0.154149 C 3.345316 -1.243911 -0.263877 H 3.230103 -1.060181 -1.337224 H 4.015973 -2.099238 -0.138949 H 2.365517 -1.534101 0.127314 C 5.241948 0.457563 -0.173940 H 5.041314 0.742106 -1.215798 H 5.559905 1.379982 0.333396 C 6.411546 -0.537207 -0.149508 H 6.137440 -1.457748 -0.680478 H 6.636962 -0.834044 0.883212 C 7.684620 0.040176 -0.785624 H 7.468509 0.338295 -1.820642 H 7.965787 0.962094 -0.258300 C 8.864685 -0.936617 -0.771151 H 8.626215 -1.854765 -1.320239 H 9.755431 -0.496428 -1.231702 H 9.128426 -1.225059 0.252941 H 0.623307 2.719284 -1.290825 Zr -2.377352 -0.268523 -0.088179 C -2.073627 -0.079039 2.490607 H -1.489184 0.752594 2.859428 C -1.572194 -1.347846 2.129031 H -0.538707 -1.662482 2.166960 C -2.666555 -2.141131 1.673288 H -2.601614 -3.161554 1.321299 C -3.836116 -1.353413 1.746517 H -4.836051 -1.671307 1.486455 C -3.468106 -0.059397 2.219254 H -4.141394 0.767949 2.401637 C -3.805849 1.290202 -1.584059 H -3.661865 2.351341 -1.434544 C -3.072036 0.469312 -2.474220 H -2.273160 0.791531 -3.128096 C -3.556520 -0.861695 -2.345040 H -3.182979 -1.723876 -2.878537 C -4.568991 -0.868479 -1.359831 H -5.136464 -1.731689 -1.039463 C -4.715915 0.465449 -0.874214 H -5.428654 0.797508 -0.130973 C -1.224629 3.651110 0.537946 H -2.161042 3.533856 1.092723 H -1.466422 3.952887 -0.486728 H -0.647505 4.455101 1.006852 C -0.432357 2.341510 0.536482 H -0.178410 2.076025 1.576105 O -1.218711 1.309172 -0.014767 Cl -0.772533 -1.905348 -1.060432 H 3.129755 -0.589981 2.423315 60 2rTS18, SCF energy in gas phase: -1901.213516 a.u. C 4.354315 0.911212 0.133885 C 5.089292 2.257918 0.337641 H 5.938293 2.152191 1.020251 H 5.468598 2.650737 -0.612864 C 3.203375 1.162930 -0.826083 C 1.902576 0.926407 -0.635432 H 1.559138 0.513714 0.310452 C 0.827918 1.221218 -1.649529 H 3.511741 1.589795 -1.784276 H 1.244393 1.827426 -2.463260 C 3.866411 0.389919 1.496485 H 3.383500 -0.589292 1.403926 H 4.701170 0.283786 2.195080 H 3.147450 1.081635 1.947008 C 5.292519 -0.127753 -0.554195 H 4.708445 -1.041362 -0.730806 H 5.556184 0.255671 -1.550378 C 6.588126 -0.502831 0.180392 H 6.357424 -0.901317 1.176877 H 7.204479 0.390932 0.342217 C 7.417148 -1.542820 -0.587281 H 6.808786 -2.443288 -0.748239 H 7.650639 -1.153324 -1.587637 C 8.716920 -1.925883 0.127666 H 8.514566 -2.351078 1.117480 H 9.284570 -2.668484 -0.442817 H 9.362838 -1.052020 0.270799 H 0.453647 0.296241 -2.111129 Zr -2.421101 -0.528562 -0.088445 C -0.786973 -1.312325 1.731754 H -0.271168 -0.525939 2.267177 C -0.356873 -1.945233 0.535366 H 0.563888 -1.742316 0.005908 C -1.354317 -2.875400 0.145215 H -1.328285 -3.500670 -0.735778 C -2.417828 -2.798097 1.079343 H -3.319299 -3.395972 1.065071 C -2.061315 -1.831423 2.067002 H -2.646567 -1.557032 2.933769 C -4.040722 1.440054 0.294058 H -3.592288 2.415183 0.420712 C -4.440016 0.842175 -0.923152 H -4.373672 1.283995 -1.907395 C -4.936155 -0.462776 -0.632097 H -5.313660 -1.170536 -1.357636 C -4.828404 -0.668968 0.762615 H -5.136041 -1.554871 1.300801 C -4.245213 0.499981 1.337522 H -4.028414 0.669518 2.383359 C -1.325814 2.504704 -2.125615 H -2.177264 3.015603 -1.667325 H -1.695701 1.704076 -2.772852 H -0.797992 3.232382 -2.750766 C -0.379965 1.964485 -1.057650 H -0.018184 2.799045 -0.444103 O -1.076982 1.094335 -0.121231 Cl -2.246881 -1.196316 -2.446264 H 4.410176 3.004577 0.761533 Cl -0.998116 2.282698 2.376277 H -1.016586 1.635337 1.014837 37 (E)2p, SCF energy in gas phase: -546.969547 a.u. C 0.822286 0.597433 -0.287423 C 1.061721 1.431426 -1.568859 H 1.982752 2.019276 -1.501035 H 1.138367 0.787372 -2.452584 C -0.474329 -0.173652 -0.477688 C -1.568472 -0.146794 0.287989 H -1.613177 0.489486 1.168507 C -2.814674 -0.946334 0.016831 H -0.476178 -0.826318 -1.355174 H -2.694724 -1.539935 -0.897189 C 0.757050 1.540079 0.926381 H 0.622732 0.983061 1.859785 H 1.675052 2.128239 1.015968 H -0.076179 2.243965 0.831816 C 1.952339 -0.461069 -0.104396 H 1.704038 -1.066557 0.777866 H 1.916174 -1.150549 -0.960099 C 3.390447 0.058783 0.040231 H 3.462567 0.738660 0.899155 H 3.671931 0.648506 -0.841942 C 4.409443 -1.075469 0.221411 H 4.135841 -1.670054 1.103695 H 4.345675 -1.760215 -0.635435 C 5.850256 -0.576078 0.368891 H 5.955020 0.081907 1.239221 H 6.551496 -1.407617 0.495344 H 6.165359 -0.007203 -0.513488 H -2.995873 -1.651396 0.841524 C -5.313965 -0.900552 -0.467912 H -6.201499 -0.260051 -0.536030 H -5.500132 -1.656724 0.301740 H -5.195759 -1.405182 -1.432918 C -4.073847 -0.077570 -0.115396 H -3.895882 0.666615 -0.909767 O -4.239735 0.583769 1.141784 H 0.232296 2.126924 -1.733859 H -4.981558 1.196427 1.060258 56 2rTS19, SCF energy in gas phase: -979.42286 a.u. C -1.744693 0.520094 0.449446 C -1.420971 -1.007943 0.594458 H -1.700829 -1.412565 1.570297 H -1.952955 -1.591391 -0.162240 C -0.515777 1.139474 -0.327440 C -0.085436 2.545943 -0.226418 H 0.222406 2.953680 -1.193617 C 0.042771 3.409944 0.804369 H -0.707321 0.949128 -1.390463 H -0.220016 3.173637 1.828821 C -1.984735 1.161466 1.828353 H -2.313478 2.200269 1.730423 H -2.760629 0.612402 2.371865 H -1.088114 1.157609 2.450721 C -3.014196 0.737078 -0.428852 H -3.115083 1.814928 -0.623042 H -2.829150 0.269091 -1.406769 C -4.341404 0.196686 0.122418 H -4.613427 0.731230 1.041673 H -4.221784 -0.858124 0.404434 C -5.497092 0.323088 -0.880382 H -5.603894 1.374995 -1.179489 H -5.242774 -0.226305 -1.797501 C -6.833542 -0.189093 -0.333294 H -7.132799 0.365933 0.563348 H -7.636771 -0.086290 -1.070885 H -6.768935 -1.248083 -0.057515 H 0.388375 4.424619 0.624860 Zr 0.799958 -0.760353 0.088973 C 2.263581 -1.729098 -1.761716 H 3.313496 -1.472901 -1.722294 C 1.255318 -1.001604 -2.451818 H 1.408398 -0.080801 -2.996835 C 0.023470 -1.664774 -2.250320 H -0.940192 -1.343912 -2.622231 C 0.261503 -2.810420 -1.444908 H -0.483706 -3.519392 -1.110813 C 1.647590 -2.858608 -1.157060 H 2.146454 -3.618413 -0.570215 C 2.775249 -0.163190 1.632604 H 3.572437 0.420370 1.196006 C 1.604519 0.346653 2.262667 H 1.363740 1.392179 2.399435 C 0.829907 -0.763405 2.689130 H -0.113666 -0.720146 3.211122 C 1.501358 -1.949156 2.299988 H 1.154096 -2.960424 2.469152 C 2.713243 -1.575968 1.662272 H 3.454944 -2.250590 1.256096 C 3.339361 3.652262 -1.538697 H 2.625763 4.453233 -1.312940 H 3.297373 3.398952 -2.599358 H 4.335015 4.033985 -1.280957 C 3.021204 2.454091 -0.690198 H 3.041886 2.623650 0.403411 O 2.759431 1.351555 -1.138880 56 2rIM19, SCF energy in gas phase: -979.506679 a.u. C -1.909061 0.886471 -0.009702 C -1.089830 -0.336157 -0.531508 H -1.593340 -1.262070 -0.223130 H -1.167920 -0.319308 -1.624868 C -1.351133 2.143565 -0.677436 C -0.532567 3.130527 -0.283139 H -0.326630 3.896027 -1.032158 C 0.222437 3.307395 1.009876 H -1.705088 2.234472 -1.707338 H -0.329334 2.900364 1.856978 C -1.936443 0.947075 1.528525 H -2.489228 1.825612 1.881480 H -2.434758 0.061378 1.934138 H -0.934539 0.975434 1.956175 C -3.391655 0.800852 -0.523878 H -3.893436 1.748678 -0.277225 H -3.360226 0.753850 -1.621395 C -4.263972 -0.355848 -0.018631 H -4.405459 -0.282222 1.067331 H -3.761624 -1.315080 -0.199930 C -5.645636 -0.387123 -0.688759 H -6.150977 0.574480 -0.524202 H -5.518824 -0.479177 -1.776107 C -6.536891 -1.524839 -0.180244 H -6.711940 -1.439451 0.898506 H -7.513499 -1.522485 -0.675866 H -6.074678 -2.502149 -0.361728 H 0.366006 4.376813 1.212441 Zr 1.208379 -0.535036 -0.003906 C 3.208129 -1.067045 -1.535842 H 4.157753 -1.287740 -1.065611 C 2.762971 0.214239 -1.957936 H 3.291842 1.145402 -1.813930 C 1.483298 0.066558 -2.536399 H 0.860019 0.864192 -2.916658 C 1.148247 -1.318353 -2.513828 H 0.234784 -1.756490 -2.892166 C 2.215865 -2.017683 -1.913508 H 2.265116 -3.086363 -1.754966 C 2.335403 -1.545098 2.102168 H 3.283609 -1.118067 2.402274 C 1.053287 -1.127834 2.544430 H 0.853533 -0.305464 3.217338 C 0.085071 -1.939443 1.909793 H -0.984730 -1.868625 2.036718 C 0.765593 -2.875920 1.082948 H 0.301329 -3.639940 0.472769 C 2.155758 -2.641182 1.216182 H 2.946567 -3.193696 0.727457 C 2.596133 3.328081 0.024151 H 2.741670 4.376425 0.307048 H 2.215980 3.296550 -1.001162 H 3.571268 2.831804 0.048737 C 1.624622 2.640950 0.987294 H 2.039146 2.717222 2.005992 O 1.486835 1.278242 0.673994 58 2rTS20, SCF energy in gas phase: -1440.287001 a.u. C -1.868772 1.352107 0.037113 C -1.052334 0.171299 -0.621693 H -1.719866 -0.391568 -1.285238 H -0.380614 0.635214 -1.359253 C -1.333027 2.671893 -0.540294 C -0.287040 3.462453 -0.256471 H -0.176013 4.334900 -0.901086 C 0.800639 3.321628 0.777748 H -1.926277 3.010078 -1.391798 H 0.462319 2.726733 1.626510 C -1.860377 1.320036 1.577422 H -2.434823 2.158932 1.986091 H -2.308309 0.391628 1.941565 H -0.852926 1.373627 1.986999 C -3.358200 1.296575 -0.444561 H -3.837989 2.241438 -0.149843 H -3.348405 1.297408 -1.544174 C -4.235279 0.135814 0.038380 H -4.371408 0.193483 1.125727 H -3.746024 -0.825963 -0.152706 C -5.619206 0.136761 -0.627967 H -6.108581 1.105738 -0.455426 H -5.496984 0.050277 -1.716598 C -6.526737 -0.990707 -0.125633 H -6.699861 -0.907789 0.953499 H -7.503205 -0.970971 -0.621417 H -6.076633 -1.972282 -0.310831 H 1.060162 4.312643 1.174640 Zr 1.307908 -0.485160 -0.074799 C 2.964778 -1.804004 -1.504009 H 3.948473 -1.999598 -1.098853 C 2.612218 -0.701704 -2.329733 H 3.254967 0.127970 -2.589671 C 1.253928 -0.838538 -2.680591 H 0.683329 -0.147369 -3.286007 C 0.761393 -2.045311 -2.097437 H -0.246147 -2.430776 -2.171892 C 1.822102 -2.651855 -1.391435 H 1.766739 -3.581872 -0.842585 C 2.834438 -0.407023 2.023081 H 3.740998 0.181477 1.962418 C 1.567797 0.053640 2.465711 H 1.349066 1.052271 2.815777 C 0.649232 -1.020654 2.369000 H -0.398443 -1.001574 2.627470 C 1.349282 -2.153831 1.874500 H 0.913359 -3.126248 1.698584 C 2.701468 -1.775522 1.672194 H 3.495762 -2.419718 1.321457 C 2.797115 3.518155 -0.839760 H 3.058454 4.509501 -0.453776 H 2.148345 3.641692 -1.711491 H 3.717200 3.023746 -1.165465 C 2.102072 2.680633 0.235190 H 2.790724 2.566377 1.089085 O 1.819298 1.397545 -0.285803 Cl -1.699454 -2.592488 0.495609 H -1.190298 -1.252107 0.086779 58 2rIM20, SCF energy in gas phase: -1440.401865 a.u. C 4.491679 -0.170350 0.027116 C 4.216612 0.803049 -1.143131 H 4.794067 1.726898 -1.033678 H 4.484757 0.347030 -2.102308 C 3.674836 -1.456296 -0.144323 C 2.350327 -1.661802 -0.137796 H 2.028405 -2.698428 -0.261926 C 1.209383 -0.693446 0.036064 H 4.282606 -2.351734 -0.280144 H 1.531423 0.349245 -0.016204 C 4.153584 0.510828 1.373642 H 4.374760 -0.156037 2.213836 H 4.734358 1.429293 1.507232 H 3.096801 0.780584 1.436345 C 5.989460 -0.599191 0.013837 H 6.132480 -1.346486 0.807596 H 6.180032 -1.126822 -0.931976 C 7.049098 0.497590 0.181807 H 6.904849 1.022272 1.134904 H 6.941307 1.255674 -0.604784 C 8.480427 -0.057495 0.137007 H 8.599198 -0.816605 0.922192 H 8.635950 -0.581713 -0.815881 C 9.552053 1.024128 0.306168 H 9.443354 1.542837 1.265567 H 10.560404 0.598607 0.271075 H 9.482098 1.778802 -0.485693 H 0.758089 -0.830584 1.028772 Zr -2.811443 0.130888 0.120089 C -3.890168 1.517177 -1.747625 H -4.110137 1.032067 -2.689807 C -2.698341 2.219711 -1.429513 H -1.817836 2.284629 -2.052894 C -2.819392 2.716164 -0.114440 H -2.062364 3.253456 0.439813 C -4.117543 2.370758 0.371391 H -4.505128 2.604543 1.353535 C -4.782841 1.647822 -0.639670 H -5.786557 1.248914 -0.583517 C -3.186405 -2.253931 -0.801759 H -2.631944 -2.535850 -1.687140 C -2.763254 -2.432175 0.542394 H -1.829135 -2.872254 0.864467 C -3.777624 -1.924653 1.392157 H -3.740671 -1.892707 2.471305 C -4.816547 -1.407099 0.579966 H -5.736039 -0.959900 0.933396 C -4.452245 -1.618121 -0.782197 H -5.047272 -1.360665 -1.647793 C 0.523459 -0.584296 -2.428802 H 1.383811 -1.195538 -2.718135 H 0.808906 0.470183 -2.506027 H -0.292460 -0.771468 -3.134036 C 0.086157 -0.908961 -1.000212 H -0.217639 -1.969476 -0.956536 O -1.016729 -0.103309 -0.646148 Cl -2.163918 0.647853 2.462637 H 3.161363 1.082192 -1.193261 60 2rTS21, SCF energy in gas phase: -1901.206286 a.u. C -4.184187 0.430968 0.068448 C -3.721847 -0.373650 -1.169031 H -4.170762 -1.372069 -1.180807 H -4.006830 0.137050 -2.095183 C -3.561866 1.831957 0.054479 C -2.286086 2.228029 0.162341 H -2.113312 3.305994 0.145256 C -1.026380 1.416250 0.334774 H -4.288576 2.638504 -0.049300 H -1.192732 0.351767 0.157179 C -3.800058 -0.321826 1.363314 H -4.145513 0.222259 2.248973 H -4.244150 -1.322067 1.383558 H -2.718181 -0.446654 1.450741 C -5.728008 0.637498 0.019231 H -6.009605 1.278317 0.867169 H -5.961422 1.217494 -0.885286 C -6.616032 -0.613575 0.038561 H -6.429904 -1.197284 0.949164 H -6.365561 -1.271072 -0.803794 C -8.112227 -0.273334 -0.030278 H -8.373102 0.386006 0.808808 H -8.310511 0.305627 -0.942599 C -9.012702 -1.512557 -0.005358 H -8.862571 -2.092653 0.912393 H -10.071914 -1.239694 -0.056286 H -8.798764 -2.174790 -0.852096 H -0.673481 1.523018 1.370528 Zr 2.300013 -0.602709 -0.016123 C 4.695446 -0.372345 -0.827295 H 5.449322 -0.083737 -0.107909 C 3.945244 0.513770 -1.638504 H 3.985367 1.594147 -1.587191 C 3.077881 -0.264219 -2.450080 H 2.357549 0.118187 -3.159906 C 3.313072 -1.634043 -2.162177 H 2.797275 -2.472868 -2.607614 C 4.300781 -1.706779 -1.148976 H 4.709365 -2.614702 -0.725832 C 3.430737 -0.197331 2.214570 H 4.234704 0.525525 2.241062 C 2.062570 0.091275 2.457538 H 1.663463 1.077901 2.645539 C 1.326357 -1.107224 2.317923 H 0.253927 -1.215214 2.401789 C 2.244867 -2.158138 2.024934 H 1.986225 -3.195169 1.858285 C 3.543863 -1.599487 1.975413 H 4.462330 -2.140313 1.794097 C -0.163263 1.674824 -2.064184 H -1.090174 2.179057 -2.353518 H -0.276435 0.607558 -2.279115 H 0.651779 2.078757 -2.671596 C 0.106941 1.905354 -0.582463 H 0.263499 2.977538 -0.406059 O 1.363992 1.286058 -0.193251 Cl 0.427822 -2.003786 -0.767527 H -2.637503 -0.507513 -1.182089 Cl 3.095525 3.233895 0.707902 H 2.106233 2.156665 0.197119 37 (Z)3p, SCF energy in gas phase: -546.9609 a.u. C -0.605549 -0.201202 0.006461 C -0.297130 1.063424 -0.829238 H -0.999816 1.169148 -1.662399 H -0.364920 1.965569 -0.211865 C 0.393335 -0.330484 1.162112 C 1.716521 -0.542856 1.157269 H 2.193203 -0.611995 2.137521 C 2.676450 -0.717681 0.009355 H -0.059125 -0.242550 2.150581 H 2.235985 -0.450000 -0.954294 C -0.560750 -1.456314 -0.895517 H -0.807293 -2.356949 -0.322933 H -1.274817 -1.373018 -1.721132 H 0.428963 -1.603554 -1.333888 C -2.014761 -0.072177 0.658204 H -2.169697 -0.950225 1.301629 H -1.994936 0.794627 1.334316 C -3.224521 0.066914 -0.275259 H -3.288648 -0.799040 -0.946536 H -3.108419 0.947315 -0.920549 C -4.547733 0.191627 0.494289 H -4.672332 -0.685141 1.144470 H -4.496320 1.060204 1.164933 C -5.768340 0.324926 -0.421804 H -5.867639 -0.546479 -1.079206 H -6.694802 0.412591 0.155281 H -5.690032 1.211995 -1.060896 H 2.952730 -1.783258 -0.058922 C 3.763659 1.592954 0.132748 H 3.069740 1.912657 0.914934 H 3.348402 1.878101 -0.839675 H 4.713849 2.117782 0.264313 C 3.981866 0.086323 0.185178 H 4.416561 -0.174403 1.166686 O 4.908109 -0.222651 -0.855203 H 0.709523 1.028758 -1.253060 H 5.076687 -1.173652 -0.830472 13 3r, SCF energy in gas phase: -195.297523 a.u. C 1.129210 0.863689 0.190980 C 1.430337 -0.401765 -0.572003 H 1.095329 -0.457230 -1.603397 H 2.359122 -0.927146 -0.369524 C 0.358106 -0.392215 0.506171 C -1.074228 -0.568263 0.141733 H -1.424723 -1.601614 0.143774 C -1.933489 0.398097 -0.187407 H -1.648030 1.446419 -0.190103 H -2.959071 0.172488 -0.463734 H 0.620981 1.661668 -0.340913 H 1.852847 1.211555 0.921918 H 0.643934 -0.903397 1.425139 34 3rIM1, SCF energy in gas phase: -629.008385 a.u. C -4.190169 -0.930399 0.047803 C -3.580344 -0.437336 -1.244620 H -3.128367 -1.175051 -1.903408 H -4.072175 0.378429 -1.768457 C -2.882646 -0.158641 0.066318 C -1.593633 -0.846684 0.419741 H -1.603026 -1.884723 0.079281 C -0.977653 -0.638683 1.744328 H -2.970982 0.863242 0.430335 H -1.431988 0.124813 2.376098 H -0.695897 -1.519973 2.320521 Zr 0.530613 0.052295 0.169440 C 0.831416 2.514518 0.977817 H 1.218229 2.707467 1.971064 C -0.534498 2.374692 0.632045 H -1.367826 2.448097 1.316324 C -0.619249 2.121971 -0.764672 H -1.529149 1.981886 -1.330982 C 0.709011 2.099476 -1.280148 H 0.988435 1.960725 -2.316803 C 1.605110 2.344486 -0.200253 H 2.683159 2.408200 -0.269038 C 2.246966 -1.777250 0.852664 H 2.530859 -1.868687 1.893568 C 1.198761 -2.482197 0.214837 H 0.534209 -3.191020 0.689826 C 1.147213 -2.078262 -1.143635 H 0.459827 -2.450732 -1.891490 C 2.169407 -1.107879 -1.348215 H 2.415726 -0.627965 -2.286395 C 2.850528 -0.920052 -0.109213 H 3.701541 -0.272791 0.057721 H -4.146029 -1.996194 0.255443 H -5.092397 -0.444085 0.409996 34 3rTS1, SCF energy in gas phase: -628.998029 a.u. C -3.720499 -0.841015 -0.534082 C -2.610979 -0.184102 -1.318940 H -1.888593 -0.852149 -1.787581 H -2.848205 0.698404 -1.904592 C -2.665975 -0.106215 0.241366 C -1.645744 -0.842749 1.045283 H -1.744142 -1.925554 1.005482 C -0.847962 -0.290215 2.108901 H -2.958068 0.873001 0.615702 H -1.113710 0.682251 2.520430 H -0.475625 -0.976946 2.864414 Zr 0.267418 -0.005395 0.053031 C 0.796752 2.293444 1.094228 H 0.976166 2.350564 2.158491 C -0.457832 2.477375 0.440312 H -1.400084 2.687060 0.927236 C -0.247376 2.372761 -0.955135 H -1.005691 2.467289 -1.721895 C 1.126365 2.110190 -1.181714 H 1.603920 1.997848 -2.146150 C 1.771721 2.074098 0.090490 H 2.829168 1.916723 0.258811 C 2.382637 -1.389804 0.573029 H 3.056954 -1.045283 1.346566 C 1.301550 -2.282727 0.756101 H 1.004942 -2.733282 1.692835 C 0.655131 -2.459102 -0.496771 H -0.189662 -3.106914 -0.687716 C 1.346221 -1.670897 -1.466452 H 1.138493 -1.632892 -2.528066 C 2.417748 -1.012640 -0.797225 H 3.140327 -0.351960 -1.256157 H -3.724432 -1.926077 -0.471800 H -4.709035 -0.396685 -0.603615 34 3rIM2, SCF energy in gas phase: -629.030218 a.u. C -1.522011 2.443544 -1.021148 C -0.701497 1.395601 -1.792050 H -1.281722 0.859106 -2.549136 H 0.140966 1.876285 -2.295267 C -0.811361 2.371185 0.313086 C -1.236681 1.620945 1.389318 H -2.278772 1.299687 1.371885 C -0.350802 0.917602 2.270533 H 0.187402 2.807527 0.341002 H 0.584194 1.408046 2.533868 H -0.791345 0.362221 3.093765 Zr 0.059498 -0.043353 0.045962 C 2.440088 -0.059160 1.075099 H 2.531106 -0.055468 2.152003 C 2.404712 1.084253 0.229195 H 2.484554 2.114004 0.551278 C 2.305197 0.636506 -1.113367 H 2.274653 1.263121 -1.992281 C 2.244220 -0.775968 -1.100159 H 2.165093 -1.415558 -1.969450 C 2.334553 -1.206823 0.256736 H 2.338335 -2.232088 0.601422 C -0.856665 -2.321891 0.812211 H -0.372946 -2.806887 1.649561 C -1.974882 -1.455326 0.883937 H -2.477417 -1.151368 1.791720 C -2.298087 -1.037179 -0.430553 H -3.095359 -0.361543 -0.708646 C -1.393960 -1.669927 -1.326879 H -1.382457 -1.559314 -2.402058 C -0.513546 -2.470352 -0.561599 H 0.280853 -3.090891 -0.953093 H -2.566239 2.128167 -0.900834 H -1.536489 3.451034 -1.460399 34 3rIM3, SCF energy in gas phase: -629.002935 a.u. C -2.862052 -0.717183 -1.220229 C -2.170091 -2.063963 -1.145464 H -2.682708 -2.857722 -0.601558 H -1.636420 -2.416426 -2.027315 C -1.639861 -0.892937 -0.364333 C -1.541799 -0.739372 1.103332 H -1.295887 -1.668847 1.626462 C -2.603412 0.046403 1.861968 H -3.536626 -0.530211 1.963912 H -2.868819 0.981217 1.358799 H -2.276895 0.299970 2.878071 Zr 0.327993 0.100129 0.045439 C 1.118100 -2.383180 0.203628 H 0.360561 -3.150086 0.282065 C 1.712542 -1.685186 1.284828 H 1.516980 -1.856505 2.335274 C 2.616952 -0.727225 0.743080 H 3.250861 -0.055503 1.307584 C 2.577020 -0.843162 -0.676309 H 3.171468 -0.272762 -1.377933 C 1.648183 -1.869394 -1.004373 H 1.385043 -2.198232 -2.001791 C -0.037519 2.192358 -1.452994 H -0.200616 2.060242 -2.515694 C -1.045104 2.240084 -0.458929 H -2.105938 2.133806 -0.633190 C -0.416936 2.418783 0.802535 H -0.920765 2.510318 1.754869 C 0.990270 2.480149 0.583288 H 1.748449 2.639880 1.339621 C 1.222087 2.342744 -0.813706 H 2.186559 2.364203 -1.303743 H -3.830746 -0.625595 -0.729220 H -2.794499 -0.156402 -2.151693 34 3rTS2, SCF energy in gas phase: -628.963127 a.u. C 1.441674 -0.800710 1.677791 C 2.158481 -2.053823 1.115039 H 3.255005 -2.050214 1.141065 H 1.763606 -2.987099 1.522803 C 1.476659 -1.507205 -0.048907 C 1.827661 -0.668178 -1.117314 H 1.241529 -0.915859 -2.019833 C 3.185304 -0.049199 -1.406763 H 3.927742 -0.803863 -1.703498 H 3.586698 0.465438 -0.525236 H 3.134462 0.685322 -2.218816 Zr -0.141716 0.001264 0.029726 C -1.402115 -2.268880 -0.365981 H -0.804362 -3.165512 -0.429966 C -1.744039 -1.417772 -1.447398 H -1.494027 -1.578892 -2.488480 C -2.560981 -0.362883 -0.932223 H -2.998902 0.438106 -1.512904 C -2.684414 -0.545347 0.458565 H -3.231139 0.093093 1.140349 C -1.945457 -1.713197 0.820940 H -1.872681 -2.138584 1.813871 C -0.445946 2.250746 1.346404 H -0.782492 2.230148 2.375652 C 0.912854 2.216287 0.907225 H 1.782145 2.151735 1.545398 C 0.921362 2.307472 -0.499734 H 1.797349 2.322526 -1.131230 C -0.434086 2.404900 -0.941918 H -0.760058 2.519758 -1.968141 C -1.265098 2.419113 0.204948 H -2.344470 2.485952 0.204768 H 2.125421 -0.021564 2.003675 H 0.691645 -1.048986 2.437468 34 3rIM4, SCF energy in gas phase: -629.025228 a.u. C 0.595281 -0.000970 2.164591 C 1.964579 -0.002363 1.369151 H 2.542875 0.882072 1.659683 H 2.540685 -0.888502 1.658849 C 1.820923 -0.001462 -0.192335 C 2.868327 -0.001341 -1.026472 H 2.673691 -0.000806 -2.101953 C 4.333437 -0.002152 -0.660539 H 4.844066 -0.882405 -1.074270 H 4.493601 -0.000013 0.420674 H 4.846006 0.875090 -1.078169 Zr -0.354517 0.000069 0.128852 C -0.181909 -2.576851 0.303381 H 0.666145 -2.985481 0.836570 C -0.225743 -2.281110 -1.084234 H 0.581326 -2.424444 -1.788581 C -1.502951 -1.737589 -1.371619 H -1.854994 -1.418832 -2.344081 C -2.253596 -1.711725 -0.160850 H -3.275414 -1.372349 -0.053695 C -1.436077 -2.235609 0.872164 H -1.715586 -2.346414 1.910980 C -1.420153 2.242672 0.875334 H -1.689092 2.358336 1.916374 C -0.170430 2.577116 0.293052 H 0.684477 2.984302 0.816302 C -0.229096 2.276765 -1.093052 H 0.571575 2.414740 -1.805780 C -1.511111 1.737299 -1.365989 H -1.874028 1.416552 -2.333780 C -2.249713 1.718035 -0.147673 H -3.271744 1.383122 -0.029112 H 0.504314 0.885464 2.793420 H 0.502175 -0.887472 2.793035 16 4r, SCF energy in gas phase: -234.614813 a.u. C 0.702955 0.986957 0.554936 C 1.145017 -0.991586 -0.227396 H 0.836659 -1.689106 -1.012222 H 1.935975 -1.460360 0.366203 C 0.009884 -0.401062 0.680352 C -1.362693 -0.552560 0.086091 H -1.701867 -1.588056 0.011709 C -2.175480 0.410702 -0.350116 H -0.005194 -0.818836 1.695727 H -1.910010 1.463082 -0.305842 H -3.150934 0.177505 -0.766674 H 0.070689 1.864881 0.398642 H 1.346122 1.182434 1.418387 C 1.508632 0.453453 -0.658424 H 1.038063 0.723073 -1.608142 H 2.570607 0.709960 -0.710448 37 4rIM1, SCF energy in gas phase: -668.326003 a.u. C 4.042460 0.271583 0.707855 C 3.230614 -0.117223 -1.274286 H 2.541611 0.336032 -1.995435 H 3.616381 -1.048839 -1.702975 C 2.679654 -0.302091 0.176513 C 1.465790 0.543672 0.510946 H 1.625351 1.586053 0.221272 C 0.777574 0.379762 1.805250 H 2.506857 -1.343387 0.468657 H 1.076485 -0.475257 2.412308 H 0.609853 1.266178 2.416896 Zr -0.753064 -0.019703 0.150042 C -1.461455 -2.404736 0.930678 H -1.890680 -2.535543 1.916538 C -0.086475 -2.494215 0.606963 H 0.712126 -2.708200 1.302832 C 0.062950 -2.248330 -0.784840 H 0.990747 -2.274569 -1.339106 C -1.234345 -2.000339 -1.321798 H -1.469511 -1.814167 -2.361981 C -2.176206 -2.099537 -0.257954 H -3.248491 -1.983206 -0.344247 C -2.242927 1.992991 0.861340 H -2.579383 2.062464 1.888203 C -1.064845 2.572708 0.333550 H -0.339061 3.148275 0.891543 C -0.982143 2.246179 -1.044238 H -0.201463 2.557702 -1.725187 C -2.116492 1.449082 -1.371869 H -2.367510 1.068236 -2.353411 C -2.897917 1.293159 -0.189193 H -3.840652 0.767400 -0.113777 H 3.974770 1.014225 1.508671 H 4.730447 -0.519420 1.026489 C 4.363850 0.787616 -0.719272 H 4.139298 1.852240 -0.838094 H 5.374846 0.610198 -1.098765 37 4rTS1, SCF energy in gas phase: -668.296808 a.u. C -3.673472 0.395004 0.189819 C -1.995664 0.491552 -1.307069 H -1.261683 -0.038300 -1.923550 H -2.079739 1.508522 -1.692198 C -2.199486 0.706632 0.541213 C -1.523089 -0.182600 1.477339 H -1.945402 -1.181929 1.555891 C -0.376695 0.149411 2.299793 H -1.989348 1.762776 0.720722 H -0.277370 1.177460 2.649511 H -0.119804 -0.573180 3.070088 Zr 0.360921 -0.029217 0.107880 C 1.773669 1.977280 0.912932 H 1.999409 2.050826 1.966971 C 0.645084 2.539706 0.251884 H -0.129816 3.133698 0.716899 C 0.755378 2.244613 -1.135036 H 0.063068 2.550432 -1.908298 C 1.932804 1.490922 -1.333156 H 2.295827 1.113071 -2.280234 C 2.561414 1.324234 -0.063581 H 3.491930 0.803970 0.121591 C 1.744861 -2.116449 0.666387 H 2.438744 -2.066926 1.494716 C 0.408547 -2.580079 0.727915 H -0.102762 -2.914198 1.619967 C -0.154634 -2.490862 -0.568347 H -1.166201 -2.764218 -0.838965 C 0.835656 -1.975490 -1.448086 H 0.726997 -1.822700 -2.514235 C 2.015878 -1.751363 -0.683867 H 2.962369 -1.401170 -1.070016 H -4.168923 -0.261781 0.912252 H -4.259130 1.317379 0.112200 C -3.354413 -0.208289 -1.182869 H -3.223375 -1.293101 -1.105850 H -4.066650 -0.017299 -1.994268 37 4rIM2, SCF energy in gas phase: -668.357037 a.u. C 3.220646 -0.975039 -0.156007 C 1.315098 -0.425743 -1.694133 H 1.002939 0.095202 -2.609183 H 1.269440 -1.496090 -1.933323 C 2.074555 -1.148789 0.813347 C 1.687249 -0.220116 1.753826 H 2.267209 0.702794 1.800351 C 0.424600 -0.242946 2.424866 H 1.576748 -2.118178 0.825631 H 0.038790 -1.213784 2.723447 H 0.233917 0.533164 3.159285 Zr -0.229617 0.019401 0.073117 C -1.480229 -2.204902 0.733594 H -1.204158 -2.725736 1.639796 C -0.932544 -2.427717 -0.550681 H -0.158374 -3.140550 -0.798831 C -1.577845 -1.550556 -1.464084 H -1.381634 -1.482391 -2.525199 C -2.532286 -0.796301 -0.736967 H -3.201546 -0.054606 -1.150730 C -2.455964 -1.179500 0.628660 H -3.055473 -0.786176 1.438932 C -0.575723 2.406050 1.067789 H -0.651152 2.521548 2.139218 C 0.617290 2.488245 0.294700 H 1.608004 2.696737 0.674384 C 0.273050 2.309960 -1.067054 H 0.957269 2.331833 -1.901988 C -1.121216 2.080323 -1.140174 H -1.689983 1.918473 -2.045948 C -1.647585 2.153270 0.184747 H -2.686246 2.041467 0.465546 H 4.103559 -0.552794 0.341391 H 3.517954 -1.958334 -0.538275 C 2.766258 -0.078853 -1.331951 H 2.844394 0.969056 -1.010084 H 3.460909 -0.181974 -2.181975 37 4rIM3, SCF energy in gas phase: -668.31043 a.u. C -3.935260 -0.221675 -0.729079 C -2.917358 0.847746 -0.245529 H -2.654206 1.549579 -1.042359 H -3.195397 1.424331 0.644513 C -1.889151 -0.300543 -0.035741 C -1.469794 -0.741710 1.264783 H -1.449076 -1.815794 1.430277 C -0.898742 0.061592 2.359093 H -0.921960 -0.442923 3.327021 H -1.287855 1.078731 2.456085 H 0.302818 0.249238 2.274635 Zr 0.491870 0.016893 0.209689 C 1.404723 -1.676698 -1.497982 H 1.234709 -1.490511 -2.550585 C 0.573286 -2.439842 -0.648716 H -0.348211 -2.926660 -0.935891 C 1.141709 -2.423024 0.654918 H 0.747676 -2.929508 1.525976 C 2.339138 -1.655079 0.611140 H 3.027798 -1.495557 1.429640 C 2.497609 -1.190583 -0.725285 H 3.320347 -0.594782 -1.095409 C 0.060598 2.085406 -1.228050 H -0.681822 2.026005 -2.010509 C -0.159005 2.503546 0.118402 H -1.105395 2.816032 0.536557 C 1.088564 2.491468 0.794890 H 1.257402 2.765080 1.828440 C 2.077982 2.049105 -0.112564 H 3.131321 1.928657 0.103766 C 1.441415 1.806622 -1.366014 H 1.932955 1.473951 -2.270913 H -4.519726 0.017852 -1.623718 H -4.620650 -0.518919 0.069990 C -2.768717 -1.234507 -0.889989 H -2.432712 -1.314667 -1.929598 H -2.934790 -2.246792 -0.501152 37 4rTS2, SCF energy in gas phase: -668.265561 a.u. C -3.062160 -0.175873 -1.431082 C -3.324211 -0.611173 0.017350 H -3.927853 0.062511 0.641045 H -3.798226 -1.604056 0.056058 C -1.856498 -0.674980 0.389812 C -1.117510 -1.631410 1.155698 H -1.199402 -2.716685 1.041269 C -0.480280 -1.149001 2.434387 H 0.028542 -1.963939 2.956040 H -1.148963 -0.631795 3.130892 H 0.357555 -0.379943 2.297627 Zr 0.178265 -0.019225 0.143859 C 2.139007 -0.585804 -1.608433 H 2.182341 -0.049442 -2.548020 C 1.371873 -1.767982 -1.358853 H 0.750453 -2.285301 -2.077244 C 1.621115 -2.176536 -0.030837 H 1.217963 -3.054675 0.451794 C 2.513868 -1.228939 0.554792 H 2.922473 -1.280385 1.556631 C 2.870676 -0.285877 -0.443357 H 3.534081 0.557226 -0.308144 C -0.400266 2.351121 -0.884298 H -0.944068 2.405522 -1.819081 C -0.981014 2.307059 0.413840 H -2.036936 2.278124 0.638939 C 0.071483 2.272224 1.354051 H -0.038390 2.249686 2.431387 C 1.309477 2.344462 0.639501 H 2.294438 2.371256 1.086564 C 1.012516 2.421380 -0.735166 H 1.731682 2.473816 -1.541120 H -3.050250 0.914604 -1.519596 H -3.743950 -0.571955 -2.191704 C -1.635419 -0.738506 -1.486564 H -0.966678 -0.222727 -2.191503 H -1.611342 -1.803829 -1.731256 37 4rIM4, SCF energy in gas phase: -668.346184 a.u. C -1.767399 0.283384 -2.339878 C -2.437981 -0.659850 -1.317690 H -3.531846 -0.534468 -1.327946 H -2.247310 -1.692753 -1.651704 C -1.883418 -0.491447 0.102392 C -2.712893 -0.632664 1.148539 H -3.776430 -0.834631 0.962947 C -2.351924 -0.566516 2.609123 H -2.639134 -1.489496 3.131756 H -2.878162 0.251027 3.121972 H -1.277129 -0.422686 2.759578 Zr 0.327131 0.047007 -0.141991 C 2.011867 -1.770544 -0.910744 H 2.420861 -1.693147 -1.909322 C 0.837784 -2.477209 -0.542988 H 0.189593 -3.023258 -1.214797 C 0.646409 -2.325929 0.852796 H -0.167376 -2.742377 1.429076 C 1.694320 -1.506999 1.350586 H 1.840856 -1.216467 2.382913 C 2.544918 -1.171569 0.257961 H 3.445929 -0.574865 0.313918 C 0.372847 2.574359 -0.679029 H 0.160552 2.883599 -1.692285 C -0.575902 2.425053 0.364245 H -1.641423 2.586518 0.287120 C 0.118256 2.015167 1.533449 H -0.328436 1.819596 2.499058 C 1.495957 1.916353 1.214474 H 2.287723 1.633835 1.895712 C 1.653844 2.249890 -0.157022 H 2.587656 2.268822 -0.704683 H -1.998581 1.322473 -2.068323 H -2.215891 0.125338 -3.332921 C -0.237344 0.064229 -2.379441 H 0.257186 0.811767 -3.010771 H -0.029926 -0.913373 -2.832282 39 4rTS3, SCF energy in gas phase: -1129.149171 a.u. C 3.256956 0.311002 1.564427 C 2.410483 -0.643346 -0.593429 H 2.586696 -0.756552 -1.670832 H 2.630659 -1.621697 -0.150397 C 1.815636 0.081595 1.956554 C 0.847710 1.041875 1.966709 H 1.144728 2.059913 1.718332 C -0.580901 0.805681 2.192190 H 1.545523 -0.913964 2.305753 H -0.774526 -0.044091 2.848931 H -1.061893 1.701732 2.587668 Zr 0.109162 -0.149616 -0.209199 C -1.317482 -2.056608 0.795808 H -1.835208 -1.873672 1.726307 C -0.015160 -2.598455 0.634407 H 0.640160 -2.937695 1.425540 C 0.258460 -2.675001 -0.758303 H 1.161333 -3.058965 -1.210389 C -0.865757 -2.164026 -1.450692 H -0.975433 -2.109431 -2.524958 C -1.839227 -1.770118 -0.488597 H -2.809043 -1.334057 -0.678131 C -0.833682 2.186133 -0.799151 H -1.411149 2.702550 -0.045676 C 0.567954 2.283791 -1.020713 H 1.253416 2.930725 -0.490994 C 0.903985 1.432801 -2.103020 H 1.889106 1.300594 -2.524994 C -0.282371 0.787004 -2.533334 H -0.360073 0.096859 -3.362046 C -1.360221 1.259652 -1.726578 H -2.399126 0.970428 -1.791690 H 3.646314 1.224611 2.030354 H 3.862329 -0.519400 1.943560 C 3.374933 0.378011 0.024538 H 3.132303 1.397699 -0.299760 H 4.419390 0.208298 -0.279799 Cl -3.348692 0.816231 1.145216 H -1.772112 0.724898 1.377642 39 4rTS4, SCF energy in gas phase: -1129.13658 a.u. C 2.507610 2.147108 -0.998792 C -0.034710 1.927440 -1.157069 H -0.795104 2.627358 -1.520763 H 0.252231 1.422482 -2.085746 C 2.419941 0.645173 -1.023783 C 2.755848 -0.203049 0.003216 H 3.148358 0.239283 0.917745 C 2.340086 -1.569359 0.023843 H 2.146508 0.185948 -1.973723 H 2.358091 -2.082996 -0.933340 H 2.661866 -2.195114 0.850120 Zr 0.164503 -0.425239 0.044736 C -0.183689 -2.605089 -1.305548 H 0.554288 -3.391956 -1.252183 C -0.216306 -1.540141 -2.250178 H 0.489017 -1.383363 -3.055964 C -1.385708 -0.772788 -2.000276 H -1.713908 0.099943 -2.545647 C -2.049244 -1.328910 -0.883127 H -2.959145 -0.943168 -0.447954 C -1.304558 -2.465313 -0.454029 H -1.569736 -3.131102 0.355588 C 0.840942 -0.716973 2.541269 H 1.713663 -1.299666 2.798190 C 0.805489 0.686316 2.313388 H 1.645158 1.363823 2.382784 C -0.536024 1.055031 2.042685 H -0.905067 2.047031 1.830103 C -1.327554 -0.117497 2.071516 H -2.393910 -0.148587 1.903926 C -0.472888 -1.216415 2.383021 H -0.776813 -2.246026 2.513063 H 3.288766 2.477024 -0.303052 H 2.798201 2.507484 -1.992521 C 1.139106 2.765854 -0.608202 H 1.090743 2.833044 0.484300 H 1.090728 3.802513 -0.968636 Cl -2.888288 1.905964 -0.144679 H -1.393221 1.675914 -0.473791 39 4rIM5, SCF energy in gas phase: -1129.236328 a.u. C 3.371003 1.338810 -0.979131 C 1.021513 0.228412 -0.932548 H 0.911280 0.340006 -2.021930 H 1.506097 -0.745318 -0.780405 C 4.194550 0.125561 -0.643163 C 5.299265 0.132997 0.108602 H 5.653097 1.085123 0.509000 C 6.118402 -1.076124 0.460163 H 3.847810 -0.827508 -1.045505 H 5.699195 -1.986759 0.020709 H 7.153402 -0.975440 0.108011 Zr -1.021408 -0.075797 0.093433 C -1.769911 -2.520502 0.508630 H -1.880931 -2.827326 1.539448 C -0.582032 -2.607489 -0.258623 H 0.365203 -2.999565 0.086420 C -0.847228 -2.070212 -1.545970 H -0.142965 -2.000236 -2.362985 C -2.194838 -1.633290 -1.568148 H -2.708075 -1.197804 -2.414478 C -2.766373 -1.906198 -0.291357 H -3.788170 -1.711919 0.005326 C -2.334307 1.919502 1.069039 H -2.555338 1.885796 2.127087 C -1.166784 2.471755 0.483065 H -0.350117 2.935214 1.018913 C -1.248463 2.286497 -0.922062 H -0.519217 2.609899 -1.650767 C -2.457099 1.600606 -1.202661 H -2.820313 1.330387 -2.184767 C -3.130026 1.372234 0.032395 H -4.091621 0.892466 0.154848 H 3.895792 2.236140 -0.625623 H 3.286327 1.434335 -2.072542 C 1.937564 1.331531 -0.381238 H 2.022326 1.240404 0.708694 H 1.503965 2.321049 -0.574125 Cl -0.174958 -0.279554 2.385190 H 6.171455 -1.219197 1.547158 39 4rIM6, SCF energy in gas phase: -1129.243445 a.u. C 4.243719 -0.082330 -1.139875 C 4.925542 1.002982 1.105728 H 5.381582 0.804440 2.081340 H 5.560231 1.730402 0.585186 C 2.862239 0.509530 -1.212663 C 1.783541 -0.115485 -1.715253 H 1.923845 -1.130409 -2.095362 C 0.408279 0.436980 -1.805820 H 2.741495 1.521664 -0.825105 H 0.435757 1.534576 -1.806344 H -0.094898 0.117644 -2.726095 Zr -0.920507 0.006791 0.051195 C -2.335840 1.554446 -1.469706 H -1.977134 1.767159 -2.466586 C -2.049492 2.306423 -0.301428 H -1.415227 3.180530 -0.243162 C -2.724428 1.699258 0.789405 H -2.686089 2.028156 1.818833 C -3.409724 0.559712 0.302013 H -4.029540 -0.107046 0.885729 C -3.165019 0.466536 -1.098959 H -3.569884 -0.279951 -1.768782 C -0.407039 -2.384402 -0.777823 H -0.071635 -2.527028 -1.795266 C 0.424274 -2.188153 0.358392 H 1.502083 -2.112091 0.350688 C -0.406974 -2.070595 1.498046 H -0.071860 -1.887703 2.509444 C -1.756115 -2.171004 1.071598 H -2.627762 -2.137057 1.711201 C -1.754633 -2.375715 -0.338542 H -2.627467 -2.524190 -0.959323 H 4.253575 -1.045622 -1.666426 H 4.950048 0.569970 -1.677056 C 4.783517 -0.288649 0.293438 H 4.121061 -0.982151 0.827717 H 5.761236 -0.784015 0.225038 Cl 0.404484 1.138956 1.785168 H 3.953581 1.471629 1.287361 19 5r, SCF energy in gas phase: -273.960473 a.u. C 0.208113 1.133800 0.002746 C 0.606679 -1.221846 -0.242777 H 0.295706 -1.313929 -1.290887 H 0.574352 -2.225790 0.193312 C -0.341148 -0.224851 0.468574 C -1.801311 -0.499894 0.233078 H -2.131598 -1.499365 0.521869 C -2.699387 0.341282 -0.282225 H -0.154465 -0.316217 1.552066 H -2.441488 1.352960 -0.582139 H -3.735616 0.046125 -0.419618 H -0.122494 1.317723 -1.027392 H -0.144236 1.972545 0.611633 C 2.003681 -0.565101 -0.147186 H 2.606263 -0.772074 -1.036845 H 2.559137 -0.967681 0.706575 C 1.743138 0.960946 0.046295 H 2.242266 1.568538 -0.714665 H 2.133579 1.291146 1.015059 40 5rIM1, SCF energy in gas phase: -707.671142 a.u. C 3.651345 0.736198 0.975264 C 2.925277 0.276347 -1.262365 H 2.718244 1.298697 -1.605941 H 2.391500 -0.395104 -1.943874 C 2.446299 0.148607 0.200874 C 1.113411 0.818576 0.497241 H 1.146267 1.867064 0.186295 C 0.429120 0.602233 1.788059 H 2.392427 -0.920259 0.456423 H 0.824891 -0.189404 2.424839 H 0.140873 1.477484 2.370158 Zr -1.007789 -0.037069 0.131371 C -1.410667 -2.439933 1.061175 H -1.796604 -2.563223 2.065475 C -0.043274 -2.397320 0.697973 H 0.792834 -2.480119 1.377699 C 0.041712 -2.216065 -0.707253 H 0.952976 -2.169736 -1.286945 C -1.287963 -2.140868 -1.216948 H -1.568773 -2.044903 -2.257994 C -2.185020 -2.283856 -0.119645 H -3.265411 -2.293141 -0.178548 C -2.729541 1.803361 0.775466 H -3.061401 1.877486 1.803417 C -1.640894 2.503538 0.203091 H -0.986561 3.188655 0.724553 C -1.531699 2.127096 -1.159650 H -0.802207 2.501854 -1.865368 C -2.559123 1.179313 -1.434207 H -2.769949 0.725760 -2.393981 C -3.301017 0.978727 -0.233028 H -4.167637 0.340927 -0.119194 H 3.633897 1.830986 0.881400 H 3.622384 0.503478 2.044605 C 4.455507 0.021157 -1.237436 H 4.985752 0.737853 -1.873096 H 4.700537 -0.974038 -1.623582 C 4.881790 0.154168 0.255921 H 5.778492 0.769195 0.383960 H 5.117463 -0.834419 0.667655 40 5rTS1, SCF energy in gas phase: -707.623593 a.u. C -3.477231 0.040172 0.852018 C -1.802961 0.472157 -1.184629 H -1.038934 0.051605 -1.846039 H -1.828342 1.548013 -1.364413 C -2.003474 0.459678 0.844121 C -1.145543 -0.335931 1.694224 H -1.471264 -1.364055 1.825124 C 0.065495 0.084064 2.380319 H -1.878578 1.538131 0.962030 H 0.116274 1.112582 2.739882 H 0.453424 -0.621903 3.110921 Zr 0.559670 -0.026033 0.134088 C 1.847072 2.109097 0.874399 H 2.034936 2.246013 1.929398 C 0.701294 2.549805 0.160039 H -0.127561 3.110668 0.571143 C 0.878538 2.197020 -1.211267 H 0.196751 2.419027 -2.020918 C 2.111504 1.526100 -1.334503 H 2.528309 1.125052 -2.249363 C 2.705254 1.455960 -0.040247 H 3.661420 1.009767 0.199857 C 1.941637 -2.120573 0.610513 H 2.586393 -2.131342 1.478311 C 0.613381 -2.614976 0.551168 H 0.061109 -3.036665 1.378690 C 0.132222 -2.446567 -0.769969 H -0.855216 -2.712582 -1.124522 C 1.164837 -1.854743 -1.543283 H 1.114010 -1.615199 -2.597866 C 2.288424 -1.661712 -0.693646 H 3.248410 -1.266312 -0.993034 H -3.526972 -1.035690 1.062823 H -3.971335 0.547068 1.689521 C -3.146261 -0.162482 -1.522701 H -3.069404 -1.258009 -1.481109 H -3.454306 0.092099 -2.546024 C -4.157477 0.316547 -0.485045 H -5.125270 -0.190457 -0.562976 H -4.340903 1.391837 -0.614019 40 5rIM2, SCF energy in gas phase: -707.672493 a.u. C 3.307558 -0.502736 0.780501 C 1.180170 -0.598391 -1.595656 H 0.648091 -0.339255 -2.523276 H 1.255666 -1.693044 -1.609307 C 1.913644 -0.832975 1.243792 C 1.196772 -0.017779 2.091529 H 1.629369 0.963330 2.290637 C -0.161296 -0.229674 2.477823 H 1.579415 -1.862281 1.097978 H -0.461097 -1.256726 2.672524 H -0.605756 0.482132 3.167422 Zr -0.410582 0.010291 0.077608 C -2.424969 -1.470712 0.797898 H -2.792141 -1.360396 1.808441 C -1.426669 -2.389261 0.359980 H -0.909177 -3.110077 0.979733 C -1.264933 -2.226197 -1.035140 H -0.591510 -2.785809 -1.666718 C -2.122871 -1.183817 -1.461579 H -2.228463 -0.824147 -2.476401 C -2.856786 -0.733824 -0.326623 H -3.616460 0.035874 -0.325566 C -0.478816 2.477131 0.938321 H -0.393030 2.663649 1.999464 C 0.592950 2.423983 0.007305 H 1.640429 2.571560 0.231700 C 0.047803 2.175271 -1.277449 H 0.605624 2.090083 -2.198092 C -1.355009 2.046514 -1.138471 H -2.058451 1.865574 -1.939843 C -1.681162 2.233491 0.237015 H -2.672825 2.211376 0.668274 H 3.508341 0.555434 0.997769 H 4.033170 -1.076242 1.377815 C 2.620673 -0.065963 -1.669129 H 2.671293 1.018250 -1.488412 H 3.017255 -0.207833 -2.687165 C 3.582271 -0.774794 -0.707368 H 4.616241 -0.477166 -0.924553 H 3.531313 -1.857552 -0.893249 40 5rIM3, SCF energy in gas phase: -707.659814 a.u. C -3.458471 0.095481 -1.083254 C -3.051878 0.062130 0.402139 H -3.022859 1.057159 0.858076 H -3.795689 -0.508706 0.980489 C -1.729795 -0.704807 0.439521 C -0.929099 -0.888661 1.610306 H -0.425426 -1.853306 1.691438 C -1.391947 -0.360042 2.952359 H -0.573958 -0.375235 3.679936 H -2.213376 -0.959982 3.374727 H -1.752544 0.671598 2.891115 Zr 0.498113 0.041136 -0.091875 C 1.945142 -1.806650 -1.235459 H 1.646515 -2.190496 -2.202162 C 1.551576 -2.319352 0.030012 H 0.920340 -3.182035 0.195629 C 2.187625 -1.544171 1.043459 H 2.116844 -1.703301 2.110302 C 2.963059 -0.552621 0.396406 H 3.577872 0.190844 0.886181 C 2.811410 -0.711784 -1.012009 H 3.285154 -0.112113 -1.777586 C 0.183488 2.226406 -1.334849 H -0.073748 2.222498 -2.385277 C -0.730400 2.239359 -0.239364 H -1.805293 2.273303 -0.317512 C 0.021754 2.315124 0.970739 H -0.378622 2.364920 1.973135 C 1.392798 2.348695 0.618862 H 2.221910 2.398404 1.312670 C 1.494787 2.293881 -0.795308 H 2.414175 2.301124 -1.364902 H -3.032795 0.975722 -1.578621 H -4.542413 0.135724 -1.228155 C -2.828545 -1.178275 -1.673086 H -2.678589 -1.126389 -2.756670 H -3.466613 -2.046467 -1.468047 C -1.519190 -1.348374 -0.883008 H -0.677289 -0.801602 -1.578013 H -1.141979 -2.375157 -0.866558 40 5rTS2, SCF energy in gas phase: -707.599101 a.u. C -3.345798 0.684525 -0.969162 C -2.989080 0.107940 0.402636 H -3.071368 0.860169 1.196864 H -3.712520 -0.681793 0.653247 C -1.588645 -0.457636 0.360422 C -1.160377 -1.411702 1.282538 H -0.272798 -2.010394 1.088901 C -1.992823 -1.959847 2.421708 H -1.348770 -2.347241 3.217430 H -2.641436 -2.788074 2.097550 H -2.640247 -1.196269 2.863697 Zr 0.475237 0.041156 0.088864 C 1.875208 -1.298366 -1.657609 H 1.554465 -1.248350 -2.690390 C 1.439743 -2.250708 -0.692397 H 0.725312 -3.045324 -0.862429 C 2.135443 -1.994249 0.518224 H 2.046648 -2.555117 1.439926 C 3.002375 -0.893872 0.301892 H 3.675647 -0.466389 1.033352 C 2.854341 -0.478124 -1.046397 H 3.388012 0.333299 -1.522711 C 0.019256 2.489501 -0.551567 H -0.532459 2.715811 -1.454083 C -0.531689 2.294816 0.744720 H -1.576100 2.364651 1.006252 C 0.539859 2.043168 1.648576 H 0.453032 1.882071 2.714266 C 1.752007 2.111158 0.906566 H 2.746665 1.969416 1.306446 C 1.430254 2.383415 -0.444742 H 2.134775 2.490732 -1.258264 H -2.841783 1.646502 -1.124107 H -4.422765 0.863001 -1.066006 C -2.832904 -0.340537 -1.986152 H -3.008269 0.003948 -3.014268 H -3.409142 -1.267117 -1.862957 C -1.349246 -0.621364 -1.741499 H -0.739916 0.035529 -2.367912 H -1.064022 -1.654016 -1.935920 40 5rIM4, SCF energy in gas phase: -707.660793 a.u. C -2.678379 -0.997327 -1.523661 C -2.722402 -0.570618 -0.038525 H -3.740032 -0.213716 0.165599 H -2.604072 -1.475487 0.576469 C -1.692909 0.473931 0.385728 C -2.065934 1.586160 1.059139 H -1.294705 2.308971 1.334799 C -3.432464 2.015814 1.542731 H -3.694347 3.002018 1.136392 H -3.436068 2.124631 2.635837 H -4.232877 1.322508 1.277648 Zr 0.487745 -0.033445 -0.069987 C 1.307755 -2.464609 0.457119 H 1.520934 -3.130694 -0.367637 C 0.067434 -2.348416 1.134814 H -0.826674 -2.914605 0.918371 C 0.204567 -1.371492 2.151853 H -0.569982 -1.051839 2.834763 C 1.531597 -0.872968 2.100517 H 1.956121 -0.126687 2.759118 C 2.216511 -1.555331 1.053457 H 3.251917 -1.414188 0.772490 C 1.266571 1.730177 -1.831663 H 0.965803 1.604137 -2.861505 C 0.553050 2.444188 -0.837425 H -0.392802 2.947829 -0.970494 C 1.300674 2.375046 0.369924 H 1.030066 2.827004 1.315649 C 2.475133 1.621499 0.116538 H 3.253740 1.397705 0.833242 C 2.447137 1.209802 -1.241502 H 3.200087 0.614478 -1.742464 H -2.738480 -0.099582 -2.155283 H -3.589973 -1.574900 -1.728120 C -1.466242 -1.840574 -1.958238 H -1.693580 -2.255855 -2.952765 H -1.384218 -2.711647 -1.294091 C -0.132450 -1.069339 -2.025451 H -0.235387 -0.300276 -2.801172 H 0.666832 -1.737676 -2.379507