! TPSS D3BJ def2-TZVPP def2/J ! PAL8 defgrid2 XYZFILE CHELPG %maxcore 8192 * xyz 3 1 N -5.18085116 17.29465528 2.73830393 C -4.28160851 16.70179742 1.74363805 H -4.38174463 15.62282664 1.83295110 C -4.74823266 17.08891946 0.33085943 H -5.82269620 16.91368639 0.26921146 C -4.47795781 18.54232798 -0.05904334 H -4.94904467 18.76102227 -1.01527604 H -4.89727569 19.20298515 0.69953468 H -3.40750706 18.72177325 -0.13361268 O -4.12491169 16.27609026 -0.63613263 H -4.50190178 16.52229419 -1.48451350 C -2.80924040 17.04967299 1.96933638 O -2.43556920 18.07088035 2.54913838 N -1.94106166 16.18680651 1.44864348 H -2.31452844 15.40744691 0.92275453 C -0.51076056 16.42748247 1.33300677 H -0.35968385 17.49005345 1.13175131 C 0.17685020 16.07321468 2.66274613 H 0.22426376 14.99121955 2.77959000 H -0.40016025 16.47959170 3.49409543 C 1.57820451 16.64587046 2.72113667 O 2.50689132 16.12474856 2.12970892 N 1.76596917 17.76056588 3.38387082 H 0.98764581 18.22614519 3.82012494 H 2.69701273 18.13497166 3.38721834 C 0.05226675 15.63460478 0.14766495 O -0.48023753 14.59061908 -0.21500299 N 1.14873387 16.11803210 -0.43623734 H 1.54418381 16.98192953 -0.08890958 C 1.83267422 15.48139059 -1.55736632 H 1.13952808 15.43535214 -2.39968567 C 3.03838839 16.35498784 -1.95116730 H 3.53640396 15.90943899 -2.81243945 H 3.75408426 16.37488152 -1.12887194 C 2.66702667 17.79542160 -2.27492503 O 2.36105997 18.58838345 -1.40388377 N 2.67335120 18.17902900 -3.52875650 H 2.92445433 17.54030371 -4.25989754 H 2.43334437 19.13941587 -3.69651463 C 2.28361920 14.02009660 -1.27790706 O 2.49830617 13.25452577 -2.21853813 N 2.45524647 13.62111017 -0.00970049 H 2.29704503 14.30614259 0.71720658 C 2.88059313 12.27120943 0.39757610 H 3.66104487 11.96849057 -0.30171023 C 3.56863671 12.30307781 1.77881954 H 4.43457502 12.96318174 1.70622717 H 3.93884509 11.30255996 2.00481908 C 2.71030503 12.78147264 2.95682255 H 1.87015491 12.10518672 3.10580284 H 2.31323564 13.76580498 2.72894815 S 3.62985313 12.88116371 4.51611021 C 2.35532261 13.62529847 5.56257685 H 2.73453432 13.72911064 6.57690890 H 2.09132124 14.60674762 5.17379691 H 1.47154026 12.99009573 5.57077574 C 1.78689519 11.18480029 0.27219266 O 1.27588929 10.66863213 1.26190797 N 1.43178227 10.80270722 -0.95932823 H 1.82145586 11.35061358 -1.72000826 C 0.41617108 9.78223207 -1.30374858 H -0.47704852 10.01562611 -0.72174174 C 0.05395566 9.93450640 -2.79621015 H -0.81208820 9.30624472 -3.00072978 H 0.89113235 9.55418175 -3.38327518 C -0.27201340 11.33535828 -3.29258822 C 0.25300073 11.77810506 -4.52334102 H 0.90439624 11.13791657 -5.10117887 C -0.05372670 13.06118253 -5.00937754 H 0.35657584 13.39823186 -5.95208989 C -0.88652453 13.91258545 -4.26617446 H -1.12076193 14.90376794 -4.62830168 C -1.41519043 13.47799717 -3.03860027 H -2.04243365 14.13558870 -2.45139219 C -1.11358800 12.19414110 -2.55402254 H -1.52096531 11.88524990 -1.60028466 C 0.78186826 8.32246445 -0.94634394 O 0.74766936 7.43672198 -1.80944052 N 1.11864702 8.06928182 0.31917162 H 1.13233692 8.86219507 0.95152133 C 1.13760317 6.73632252 0.93385298 H 1.85966331 6.11906879 0.39850638 C 1.57938534 6.84948194 2.41435406 H 0.82409696 7.43273607 2.94748453 C 1.65860596 5.47090917 3.09598021 H 2.06270464 5.57635317 4.10289769 H 0.66361086 5.03636992 3.18762303 H 2.29498694 4.79213469 2.52979079 C 2.92911500 7.59103484 2.59275569 H 3.18405372 7.60162038 3.65403473 H 2.80975827 8.63174655 2.29278383 C 4.11775142 7.00446691 1.81879024 H 3.93776424 7.05374683 0.74672256 H 5.01135913 7.58463187 2.04468600 H 4.29186780 5.97082496 2.11112020 C -0.23959613 6.08491966 0.78464705 O -1.27353523 6.75445980 0.79947790 N -0.23429542 4.77038653 0.58676949 H 0.64943645 4.28201084 0.66020093 C -1.41011751 3.92649152 0.36683173 H -2.28056316 4.35419997 0.86520092 C -1.68777424 3.74951793 -1.14071730 H -2.59222523 3.15132877 -1.26954324 H -0.85557229 3.19740735 -1.58160146 C -1.86505694 5.05947467 -1.91694613 H -0.97900195 5.66339843 -1.76768245 H -2.73126575 5.60282004 -1.53562459 C -2.02652793 4.81055730 -3.42205252 H -3.01814241 4.39040195 -3.60222522 H -1.28221611 4.08682674 -3.76075593 C -1.87223894 6.11409960 -4.21563264 H -2.56365615 6.85502373 -3.80390498 H -2.16043215 5.92931326 -5.25356167 N -0.47992001 6.63378854 -4.16577883 H -0.39509781 7.51408811 -4.65461814 H -0.18455948 6.79434486 -3.20110643 H 0.17659188 5.97801013 -4.55859025 C -1.12278375 2.55939584 0.97064272 O 0.03718291 2.21655945 1.20377905 N -2.16880293 1.76550183 1.13103653 H -3.07783603 2.12721156 0.90973832 C -1.99894561 0.31997892 1.10222643 H -1.26089922 0.03172884 1.85417352 C -3.34536311 -0.33746660 1.47944425 H -4.02812284 -0.24381209 0.63232916 H -3.77628229 0.23255836 2.30658766 C -3.28758093 -1.81030985 1.91447869 O -2.35120670 -2.54249274 1.50740432 C -1.48546641 -0.14099989 -0.29115172 O -1.63901448 0.56793643 -1.28857755 N -0.88562594 -1.32982906 -0.36556680 H -0.91964678 -1.88788117 0.48366369 C -0.27033667 -1.92824230 -1.56547793 H -0.66439032 -1.40194679 -2.43416991 C 1.26830597 -1.73500543 -1.57782067 H 1.59805681 -2.02367948 -2.57741593 C 1.66363597 -0.25244873 -1.43002410 H 2.73658437 -0.14139899 -1.58517143 H 1.13251786 0.33978237 -2.17524613 H 1.40624791 0.12036716 -0.43822488 C 2.06457623 -2.62476294 -0.59558942 H 3.12591266 -2.40739267 -0.71870382 H 1.92975691 -3.66903916 -0.87319511 C 1.73254482 -2.49235627 0.89712175 H 2.44215162 -3.08352223 1.47399695 H 1.80206657 -1.45332921 1.21362055 H 0.73089448 -2.86969466 1.09540776 C -0.64479442 -3.41188270 -1.78533818 O -0.18104353 -4.02962135 -2.73868968 N -1.48890891 -3.98910826 -0.92262943 H -1.80096098 -3.42159232 -0.13403881 C -2.17301022 -5.28132805 -1.09389941 H -2.41116609 -5.56943205 -0.06917561 C -3.54086443 -5.07177404 -1.79303528 H -3.80740583 -5.91818972 -2.42228497 H -3.50379579 -4.18689682 -2.42982270 C -4.61262135 -4.91599546 -0.75556135 N -5.10733867 -5.94901124 0.05382864 C -5.70118986 -5.32967380 1.09185220 H -6.10609838 -5.83152344 1.95961947 N -5.58726076 -3.99726120 0.97716205 H -5.60243500 -3.34424958 1.76776281 C -4.92111815 -3.72123670 -0.19084972 H -4.51541400 -2.76260301 -0.47919081 C -1.39451889 -6.51332332 -1.60358746 O -1.99365258 -7.44624698 -2.14859504 N -0.10410728 -6.63028069 -1.30423342 H 0.35699400 -5.81569972 -0.92610322 C 0.65572851 -7.89965961 -1.38979480 H 0.69039168 -8.20646961 -2.43638310 C 2.10956024 -7.62640352 -0.91999334 H 2.05889421 -7.13327075 0.05252248 C 2.93800726 -8.91133177 -0.75022607 H 3.95436315 -8.67537065 -0.44487212 H 2.52374642 -9.54232023 0.03561012 H 2.97485693 -9.47278853 -1.68434995 C 2.81300915 -6.67199658 -1.91895331 H 2.16808579 -5.82430772 -2.14295879 H 2.99479111 -7.19766682 -2.85694485 C 4.13713673 -6.08865361 -1.41124461 H 4.49307283 -5.33863538 -2.11808627 H 3.98752753 -5.61211470 -0.44283883 H 4.89715630 -6.86384448 -1.32592548 C -0.04221913 -9.03426692 -0.59572153 O -0.74148922 -8.78130155 0.39193978 N 0.16883515 -10.28958537 -1.01610549 H 0.73110491 -10.41338264 -1.85052022 C -0.03206570 -11.52892432 -0.23699137 H 0.01709885 -11.30447520 0.82845428 C -1.38275075 -12.21678557 -0.53666251 H -1.38367331 -13.18087768 -0.02297043 H -1.46786342 -12.42738501 -1.60454111 C -2.61466964 -11.44618125 -0.04064351 H -2.33166523 -10.80033819 0.79137105 H -3.34120961 -12.16546522 0.34155963 C -3.29039925 -10.64222269 -1.15789511 H -3.82570131 -11.33621184 -1.80790185 H -2.54704265 -10.12120050 -1.76344432 C -4.28523726 -9.63113578 -0.57843881 H -4.84435553 -10.10189726 0.23388588 H -4.98951717 -9.34644863 -1.36416652 N -3.57716612 -8.42396344 -0.10118291 H -3.09534517 -8.00985053 -0.89208182 H -4.20916941 -7.71086138 0.25581890 H -2.84695480 -8.64889321 0.56840429 C 1.09369121 -12.51852596 -0.55368994 O 1.68274943 -12.41802949 -1.62592120 N 1.38039613 -13.41511218 0.38798858 H 0.76252905 -13.44164536 1.19017450 C 2.37322656 -14.49683131 0.30091125 H 2.30360509 -14.96938862 -0.68226139 C 3.80908223 -13.97077344 0.52756436 H 4.47011409 -14.83177879 0.63627808 H 3.83456499 -13.42729608 1.47165862 C 4.42335116 -13.10581557 -0.56140560 C 4.47980550 -13.56932416 -1.89019365 H 4.04693476 -14.52486107 -2.15037274 C 5.07318509 -12.77804411 -2.88975882 H 5.09173560 -13.13211537 -3.91141210 C 5.63399261 -11.53079094 -2.56295542 H 6.08894187 -10.92703613 -3.33393291 C 5.59840861 -11.07529380 -1.23466285 H 6.03674888 -10.11998439 -0.98260980 C 4.99115329 -11.85886879 -0.23776155 H 4.96869965 -11.50734853 0.78182824 C 2.02372835 -15.57194527 1.34853045 O 2.74153339 -15.76746434 2.33185655 N 0.84611825 -16.18267698 1.21881842 H 0.32915762 -16.01651733 0.35033371 C 0.14477253 -16.88840853 2.30182080 H 0.85561155 -17.13365441 3.08938246 C -0.90577516 -15.91586409 2.87340881 H -1.42265959 -16.39513022 3.70504603 H -1.64399917 -15.69793880 2.10066767 C -0.32557544 -14.60756068 3.37301213 N -0.59066443 -13.32911882 2.85901577 C 0.16437556 -12.48077962 3.56843047 H 0.18853260 -11.40889986 3.42079164 N 0.89847140 -13.14837098 4.47502744 H 1.57442628 -12.74214829 5.10666984 C 0.59937556 -14.48759132 4.36781010 H 1.03985626 -15.30518805 4.91902905 C -0.48090239 -18.23224270 1.87400587 O -1.23312263 -18.83955089 2.63352313 N -0.17801283 -18.71169837 0.66821933 H 0.43931943 -18.13646398 0.09397350 C -0.90913097 -19.77671141 -0.03084181 H -1.92849515 -19.82350865 0.35350270 C -0.96355323 -19.43948815 -1.53937378 H -1.60427823 -20.17744534 -2.02381537 H 0.03430767 -19.54836587 -1.96730633 C -1.51653054 -18.03654181 -1.90359714 H -2.50070397 -17.92774039 -1.44282182 H -1.65498061 -18.00072734 -2.98621707 C -0.60620126 -16.86549811 -1.48559804 O 0.63433694 -17.03199460 -1.51721909 C -0.25596157 -21.13658762 0.22437463 O 0.76748135 -21.21634502 0.95223032 H -4.64086675 17.70649463 3.47233744 H -5.74243637 17.99809160 2.30264421 H -5.77260321 16.58375441 3.11836901 O -0.80850313 -22.31691461 -0.36420505 H -0.46758836 -23.09108939 0.08970080 O -1.13636823 -15.79985877 -0.95955862 H -2.05166282 -15.72573878 -1.23945509 O -4.28208548 -2.24498984 2.63238934 H -4.32087661 -1.75431739 3.45660763 *