%chk=reactant_T.chk %Mem=24000MB %NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) gfprint gfinput coments 0 3 C -1.65589658 1.33279487 0.00000000 H -1.29924216 0.32398487 0.00000000 C -1.14255436 2.05875115 1.25740497 H -0.07255617 2.05704446 1.25838372 C -1.65819402 1.33442088 2.51480761 H -1.30344506 0.32493955 2.51559568 C -1.14440998 2.06006358 3.77221313 H -0.07441237 2.05795950 3.77304506 C -1.65488638 3.51299593 3.77101821 H -1.00844760 4.11766287 3.16985700 C -1.66896232 4.05333100 5.21304452 C -1.14255436 2.05875115 -1.25740497 C 0.13589113 1.78929584 -1.74545487 C -1.95652517 2.98661399 -1.90835705 C 0.60056499 2.44643766 -2.88506632 H 0.77742333 1.05788134 -1.23290142 C -1.49171686 3.64390909 -3.04741516 H -2.96447508 3.19894897 -1.52332824 C -0.21322736 3.37353104 -3.53605634 H 1.60837305 2.23352336 -3.26994714 H -2.13297848 4.37523365 -3.56066184 H 0.15291678 3.89168345 -4.43415743 C -2.08210810 5.53683149 5.20134562 C -3.43215029 5.88531726 5.23548500 C -1.10554709 6.53257527 5.15618519 C -3.80631769 7.22933146 5.22568704 H -4.20193500 5.10085562 5.27144641 C -1.47971377 7.87623847 5.14591336 H -0.04115165 6.25756388 5.12921411 C -2.83018185 8.22467843 5.18106247 H -4.87075096 7.50387745 5.25305762 H -0.71030654 8.66123504 5.11031694 H -3.12491326 9.28401779 5.17315432 C -2.67599625 3.24662311 6.05370202 C -3.96442334 3.01955541 5.57036196 C -2.29944154 2.74307274 7.29943880 C -4.87642266 2.28802953 6.33167565 H -4.26133518 3.41593703 4.58854387 C -3.21142529 2.01213562 8.06072296 H -1.28352641 2.92228506 7.68035316 C -4.49989600 1.78424677 7.57665707 H -5.89204728 2.10873851 5.95022552 H -2.91496162 1.61515326 9.04255214 H -5.21862402 1.20782097 8.17690066 C -1.70911693 -1.09424861 5.41869297 C -0.51699856 -0.52192270 6.17215969 B -1.66014625 1.33580191 5.02961567 O -2.36542076 0.04228599 4.64822846 O -0.50406230 0.98453894 5.95537462 C -1.25781802 -2.21023677 4.45822448 H -1.06235076 -3.10270527 5.01517378 H -2.03034301 -2.39862370 3.74225276 H -0.36719556 -1.90477536 3.94990866 C -2.71264361 -1.72280683 6.40329887 H -3.70424392 -1.62393533 6.01361535 H -2.48247329 -2.75956440 6.53389502 H -2.64846885 -1.22164605 7.34649529 C -0.61879406 -0.85118864 7.67309993 H -0.52588092 -1.90785425 7.81354544 H 0.16526893 -0.35077929 8.20200041 H -1.56649823 -0.52370796 8.04661459 C 0.79295606 -1.14816435 5.65889535 H 1.62421570 -0.69519236 6.15761751 H 0.78751675 -2.19952779 5.85765483 H 0.87729861 -0.98488865 4.60479508 H -2.64622668 3.54240615 3.36942208