From owner-chemistry: at :ccl.net Sat Apr 16 01:08:00 2022 From: "Lawal Ogunfowora logunfow()purdue.edu" To: CCL Subject: CCL:G: Error with TDDFT Calculation Message-Id: <-54641-220416001648-23235-CRNKdhyW8DXkM1crM7WNKQ===server.ccl.net> X-Original-From: "Lawal Ogunfowora" Date: Sat, 16 Apr 2022 00:16:46 -0400 Sent to CCL by: "Lawal Ogunfowora" [logunfow^-^purdue.edu] I am trying to run TD-DFT calculation for an oligomer and I am done with the opt/freq calculation but the TDSCF calculation is not giving the excited state values: please see the output file below: kindly advise; thank you! Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 15-Apr-2022 ****************************************** %NProcShared=48 Will use up to 48 processors via shared memory. %mem=180GB %chk = /scratch/bell/logunfow/gaussian/P1_tddft.chk -------------------------------------------------------------- # td=(nstates=15) b3lyp/6-31g scrf=(iefpcm,solvent=chloroform) -------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=9,25=1,30=1,70=2201,72=7,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=2,108=15/1; 9/41=15,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -- P1 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -12.15656 -3.90422 -2.35788 C -10.76293 -3.94982 -2.0829 C -12.6768 -5.08496 -2.85642 C -10.17689 -5.17256 -2.36551 S -11.39536 -6.28604 -2.99324 O -12.95303 -2.81289 -2.12912 O -10.04472 -2.88337 -1.59419 C -12.34469 -1.53601 -2.36406 C -10.69231 -2.13866 -0.55027 C -11.61778 -1.02363 -1.1047 H -9.89054 -1.69621 0.04448 H -11.25543 -2.82813 0.08857 H -13.16055 -0.86063 -2.62607 H -11.65521 -1.60348 -3.21201 C -12.64207 -0.69244 -0.00942 C -10.79065 0.20367 -1.51272 O -13.54484 0.31488 -0.51513 H -12.15475 -0.32049 0.89486 H -13.21958 -1.58426 0.24631 O -10.22536 0.78328 -0.31957 H -11.41057 0.95513 -2.01096 H -9.98528 -0.08452 -2.19408 C -14.63732 0.56699 0.24651 C -9.24794 1.71197 -0.49984 O -14.79344 0.05179 1.33669 O -8.87207 2.05449 -1.60135 C -15.6566 1.466 -0.45221 C -8.68596 2.17501 0.83475 C -16.69809 1.98563 0.56027 C -15.02569 2.53063 -1.38181 H -16.18587 0.76533 -1.11901 C -7.57745 1.16075 1.24873 C -8.14553 3.61595 0.77288 H -9.50545 2.11024 1.56005 C -7.17517 1.20779 2.73262 H -6.69892 1.35493 0.62274 H -7.91705 0.14289 1.01713 C -16.02969 3.21211 -2.34046 H -14.25859 2.02948 -1.97702 H -14.49642 3.2861 -0.78693 C -16.64448 4.53069 -1.84795 H -16.83813 2.5102 -2.58149 H -15.5158 3.41783 -3.28855 C -17.66168 5.11274 -2.83705 H -15.84069 5.26075 -1.67191 H -17.13859 4.38445 -0.88026 C -18.2692 6.44502 -2.38133 H -18.46328 4.37746 -2.9881 H -17.18103 5.25152 -3.81666 C -19.28917 7.01439 -3.3722 H -18.74891 6.30693 -1.40234 H -17.46577 7.17771 -2.22346 H -20.12254 6.319 -3.5256 H -18.83117 7.19694 -4.35104 H -19.70748 7.96306 -3.01956 C -8.25815 0.73479 3.71167 H -6.28644 0.57489 2.85842 H -6.85501 2.22164 3.00561 C -7.79389 0.73848 5.17356 H -8.57832 -0.27999 3.43436 H -9.1508 1.36858 3.62306 C -8.87101 0.27639 6.16246 H -7.46307 1.75083 5.44693 H -6.90848 0.09435 5.27514 C -8.39818 0.28319 7.6191 H -9.75484 0.92092 6.06157 H -9.20217 -0.73519 5.88993 H -8.09361 1.28846 7.93214 H -7.53731 -0.38075 7.75931 H -9.1883 -0.051 8.29933 C -16.17602 2.99851 1.58889 H -17.10964 1.12279 1.09585 H -17.52876 2.42007 -0.00565 C -17.27105 3.44871 2.56673 H -15.76214 3.87312 1.074 H -15.35165 2.54707 2.15523 C -16.79492 4.40031 3.67614 H -17.71109 2.55706 3.03393 H -18.08609 3.92778 2.00444 C -16.32991 5.78068 3.19105 H -15.97954 3.92074 4.23698 H -17.61394 4.53917 4.39536 C -15.94548 6.71968 4.3429 H -17.1332 6.24487 2.59992 H -15.47878 5.66455 2.50971 C -15.532 8.13583 3.9104 H -15.12758 6.26651 4.92192 H -16.79682 6.7961 5.03318 C -14.23457 8.19981 3.09621 H -16.3489 8.58908 3.33208 H -15.41752 8.75658 4.8083 H -14.3215 7.66535 2.14456 H -13.39934 7.75509 3.64992 H -13.96461 9.23542 2.8652 C -9.19453 4.73747 0.85814 H -7.54349 3.72134 -0.13596 H -7.45225 3.7477 1.61063 C -10.15106 4.86997 -0.33537 H -8.6543 5.68731 0.9712 H -9.78026 4.61741 1.78154 C -11.02519 6.12851 -0.25807 H -10.80039 3.9865 -0.40413 H -9.56775 4.88846 -1.26487 C -11.94025 6.31828 -1.47387 H -10.37503 7.00965 -0.15864 H -11.63361 6.09922 0.65744 C -12.77768 7.60169 -1.41739 H -12.60904 5.45045 -1.56796 H -11.3277 6.327 -2.38666 C -13.65424 7.82039 -2.6565 H -13.41447 7.58323 -0.52086 H -12.10862 8.46536 -1.29284 C -14.48932 9.10248 -2.58952 H -13.0152 7.8454 -3.5497 H -14.3205 6.95668 -2.78642 H -13.85004 9.98747 -2.49186 H -15.1663 9.08992 -1.72751 H -15.09962 9.23168 -3.48933 C -8.80956 -5.57055 -2.17612 S -7.52502 -4.42627 -1.77276 C -6.29969 -5.69822 -1.70987 C -8.2778 -6.84445 -2.26266 C -6.8882 -6.91699 -1.99307 O -9.01708 -7.95009 -2.59098 O -6.20462 -8.1042 -1.99014 C -8.3695 -9.17622 -2.23073 C -6.91089 -9.15337 -2.66241 H -6.40725 -10.08402 -2.39128 H -6.84279 -9.0093 -3.74883 H -8.9169 -9.97261 -2.73992 H -8.43866 -9.32723 -1.1454 C -4.92738 -5.43508 -1.37536 S -3.77894 -6.72662 -1.02762 C -2.45681 -5.5881 -0.76688 C -4.28756 -4.21066 -1.29695 C -2.91553 -4.29178 -0.93401 O -4.91593 -3.02658 -1.60548 O -2.0755 -3.217 -0.82163 C -4.15151 -2.19093 -2.48958 C -2.66421 -1.95402 -0.46988 C -3.21935 -1.22414 -1.71282 H -1.85138 -1.38104 -0.02543 H -3.45603 -2.10941 0.2707 H -4.87295 -1.61995 -3.07731 H -3.57317 -2.82412 -3.17205 C -4.02064 -0.00131 -1.2514 C -2.08397 -0.82539 -2.68598 O -4.4742 0.68152 -2.43654 H -3.41975 0.68225 -0.64747 H -4.88839 -0.31353 -0.66069 O -1.48512 0.4666 -2.43521 H -2.48532 -0.72794 -3.69691 H -1.30944 -1.59603 -2.67024 C -4.96352 1.93691 -2.28471 C -0.36407 0.52764 -1.66492 O -5.09776 2.46573 -1.19932 O 0.04266 -0.41048 -1.01227 C -5.24034 2.5757 -3.63586 C 0.30165 1.8958 -1.77046 C -3.91029 3.24452 -4.08762 C -6.44659 3.54239 -3.56654 H -5.46598 1.75381 -4.32458 C -0.65497 3.02894 -1.31326 C 1.67116 1.87461 -1.06329 H 0.45762 2.04251 -2.84785 C -1.03301 3.00784 0.1747 H -1.56637 2.97383 -1.91813 H -0.18231 3.98517 -1.56239 C -2.13379 4.01636 0.55315 H -0.1413 3.17948 0.78872 H -1.38779 2.00348 0.4449 C -1.79794 5.49956 0.32031 H -2.37814 3.87682 1.61537 H -3.04698 3.76659 -0.00142 C -0.61814 6.03182 1.14489 H -2.69036 6.09366 0.5597 H -1.60317 5.67867 -0.74602 C -0.37988 7.53228 0.9483 H 0.29792 5.48562 0.88546 H -0.80099 5.82614 2.20883 H 0.46545 7.88722 1.54687 H -1.26171 8.11468 1.23893 H -0.16429 7.76498 -0.10088 C -7.36259 3.4832 -4.79812 H -6.08464 4.56844 -3.41975 H -7.04816 3.29982 -2.68674 C -8.58125 4.40633 -4.67825 H -6.80477 3.73653 -5.70933 H -7.71085 2.4493 -4.93072 C -9.5038 4.36242 -5.90235 H -9.14945 4.12597 -3.78131 H -8.24118 5.4399 -4.51832 C -10.72298 5.28573 -5.78713 H -9.84658 3.32988 -6.06175 H -8.93104 4.63202 -6.8017 C -11.64261 5.23208 -7.0108 H -10.3803 6.31815 -5.63237 H -11.29427 5.0189 -4.88764 H -11.10875 5.52831 -7.92108 H -12.50185 5.90116 -6.89721 H -12.02937 4.21929 -7.17173 C 2.55098 3.11596 -1.28927 H 2.21723 0.98759 -1.40374 H 1.52757 1.72519 0.01145 C 3.03237 3.29959 -2.73674 H 3.41952 3.01931 -0.62821 H 2.02811 4.02527 -0.9613 C 3.98969 4.48427 -2.95374 H 2.16728 3.43071 -3.40023 H 3.52814 2.37487 -3.06607 C 5.33439 4.36924 -2.22117 H 3.49152 5.41736 -2.65314 H 4.18331 4.58045 -4.03082 C 6.3369 5.46427 -2.60719 H 5.77911 3.38642 -2.43376 H 5.17131 4.40136 -1.13568 C 7.65115 5.39857 -1.81832 H 5.87496 6.4516 -2.4598 H 6.55403 5.39098 -3.68264 C 8.66839 6.45825 -2.25259 H 7.43212 5.524 -0.7485 H 8.09683 4.40053 -1.91906 H 8.26784 7.47125 -2.12802 H 8.93751 6.33845 -3.30836 H 9.59057 6.39007 -1.66619 C -3.89578 3.82209 -5.51152 H -3.10081 2.50889 -3.9964 H -3.68616 4.04729 -3.37387 C -4.001 2.77923 -6.63202 H -2.95497 4.37533 -5.63567 H -4.69393 4.56702 -5.62259 C -3.90234 3.39024 -8.03565 H -4.94826 2.23033 -6.54879 H -3.20481 2.0318 -6.50384 C -4.00135 2.35614 -9.16372 H -2.95351 3.93796 -8.12709 H -4.69651 4.14018 -8.16083 C -3.90242 2.96711 -10.56669 H -4.95095 1.80969 -9.07242 H -3.20786 1.60551 -9.03837 C -4.00331 1.93403 -11.69565 H -2.95228 3.51264 -10.65952 H -4.69505 3.71873 -10.69247 C -3.90351 2.55268 -13.09314 H -3.21121 1.18324 -11.57027 H -4.95295 1.38956 -11.60327 H -2.9492 3.0744 -13.22839 H -4.70383 3.28227 -13.26165 H -3.97895 1.79063 -13.87567 C -1.11635 -6.02165 -0.47957 S 0.15237 -4.91183 0.04158 C 1.36118 -6.19329 0.10345 C -0.59723 -7.30111 -0.56923 C 0.786 -7.39269 -0.26475 O -1.33844 -8.391 -0.94774 O 1.47622 -8.5751 -0.33415 C -0.68603 -9.63159 -0.65561 C 0.77507 -9.57854 -1.0769 H 1.27814 -10.52469 -0.86393 H 0.84732 -9.36572 -2.1519 H -1.22688 -10.40058 -1.21208 H -0.75841 -9.84584 0.41914 C 2.74673 -5.90929 0.38352 S 4.05956 -6.81207 -0.37529 C 5.29476 -5.78687 0.35326 C 3.27146 -4.88886 1.15185 C 4.68925 -4.82471 1.14034 O 2.50233 -3.98993 1.84527 O 5.39038 -3.85346 1.8098 C 2.69507 -4.00478 3.264 C 5.25217 -3.87274 3.24197 C 3.94459 -3.22439 3.74568 H 6.11298 -3.31227 3.6121 H 5.33408 -4.90058 3.61074 H 2.74419 -5.04356 3.61639 H 1.7983 -3.53771 3.67585 C 3.89112 -1.7705 3.25773 C 3.88614 -3.30472 5.28728 O 2.66818 -1.18348 3.74979 H 3.90343 -1.72821 2.16842 H 4.74265 -1.19932 3.63937 O 4.9392 -2.58537 5.96443 H 3.91283 -4.34815 5.61048 H 2.96419 -2.83302 5.63242 C 2.35993 0.05911 3.30837 C 5.97177 -3.31746 6.46873 O 3.09051 0.7124 2.59141 O 6.13494 -4.49169 6.21046 C 0.97772 0.47106 3.79574 C 6.84307 -2.47771 7.39579 C -0.06689 -0.1925 2.85413 C 0.85532 2.00143 3.86931 H 0.85589 0.03237 4.79165 C 7.54668 -1.33285 6.61768 C 7.8271 -3.37665 8.1679 H 6.14417 -1.99667 8.09291 C 8.09178 -0.22857 7.53454 H 6.83088 -0.88759 5.91779 H 8.36047 -1.75633 6.01308 C 8.74118 0.94296 6.78732 H 8.82424 -0.64779 8.2357 H 7.26618 0.15379 8.15195 C 9.23823 2.04081 7.73746 H 8.01462 1.37256 6.0823 H 9.5828 0.58389 6.18 C 9.88447 3.23464 7.02495 H 9.96435 1.60562 8.43931 H 8.3983 2.39476 8.35359 C 10.37669 4.3124 7.99604 H 10.71947 2.87623 6.41143 H 9.15727 3.67619 6.32958 H 11.13201 3.9122 8.68233 H 9.55504 4.70719 8.60526 H 10.82817 5.15659 7.46391 C 1.70612 2.67114 4.96241 H -0.19611 2.26674 4.0297 H 1.14015 2.40968 2.89369 C 1.26526 2.36215 6.40039 H 2.759 2.39031 4.82866 H 1.66485 3.75778 4.80988 C 2.07818 3.11547 7.46048 H 1.34262 1.28405 6.59693 H 0.20102 2.6154 6.51411 C 1.64891 2.80636 8.90006 H 1.99177 4.19711 7.2821 H 3.14403 2.87389 7.34085 C 2.4593 3.57079 9.95107 H 1.7419 1.72659 9.08061 H 0.58225 3.04205 9.0177 H 2.12901 3.32898 10.96651 H 2.35869 4.65402 9.81811 H 3.52598 3.32886 9.88192 C 7.19481 -4.29815 9.22597 H 8.57161 -2.73863 8.65715 H 8.36649 -3.9893 7.43728 C 6.61372 -3.56473 10.44426 H 7.9695 -4.99353 9.57652 H 6.42976 -4.91891 8.74791 C 6.11571 -4.49682 11.56324 H 5.79675 -2.9008 10.13295 H 7.38747 -2.90629 10.86285 C 4.95254 -5.43449 11.18938 H 5.82592 -3.88393 12.42633 H 6.95746 -5.1137 11.90654 C 3.65716 -4.74155 10.72849 H 4.73465 -6.07304 12.05473 H 5.2774 -6.11904 10.39612 C 3.00389 -3.79247 11.74831 H 3.85257 -4.1832 9.8037 H 2.92976 -5.51894 10.45689 C 2.54624 -4.47365 13.043 H 2.13718 -3.31792 11.27042 H 3.69367 -2.97411 11.99187 H 1.85164 -5.29528 12.83236 H 2.03203 -3.76519 13.70069 H 3.38785 -4.89026 13.60587 C -1.53294 -0.06805 3.30215 H 0.18046 -1.25683 2.76278 H 0.04637 0.22953 1.84869 C -1.85432 -0.72956 4.64915 H -2.15551 -0.53224 2.52521 H -1.83636 0.98649 3.3323 C -3.34886 -0.68882 4.99623 H -1.28167 -0.2395 5.44616 H -1.51557 -1.77574 4.62854 C -3.72197 -1.40414 6.30681 H -3.91367 -1.15498 4.17724 H -3.68414 0.35637 5.03156 C -3.10564 -0.82622 7.59287 H -3.43436 -2.46104 6.22354 H -4.81599 -1.39765 6.40908 C -3.52686 0.6131 7.9186 H -2.00969 -0.87845 7.54033 H -3.39185 -1.47413 8.43266 C -2.95183 1.11778 9.24582 H -3.21194 1.2869 7.11163 H -4.62383 0.66929 7.94883 H -1.85576 1.10972 9.23129 H -3.27404 0.48789 10.08288 H -3.27297 2.14267 9.45863 C 6.69451 -5.92195 0.05354 S 7.8322 -4.61502 0.38752 C 9.16778 -5.47421 -0.38218 C 7.34671 -6.94847 -0.60178 C 8.72539 -6.70257 -0.83618 O 6.72055 -8.08666 -1.03565 O 9.53291 -7.61052 -1.46932 C 7.63975 -9.12759 -1.38768 C 8.78608 -8.5747 -2.22207 H 9.48995 -9.36535 -2.49146 H 8.39684 -8.11001 -3.13744 H 7.06502 -9.86522 -1.95249 H 8.03265 -9.59755 -0.4763 C 10.47042 -4.88511 -0.51525 S 11.84189 -5.73708 -1.22168 C 12.89754 -4.33226 -1.05361 C 10.84043 -3.59078 -0.19214 C 12.18483 -3.27455 -0.5144 O 9.95283 -2.68916 0.33435 O 12.72184 -2.02004 -0.37933 C 10.33021 -2.08576 1.5784 C 12.71605 -1.45156 0.93758 C 11.33902 -0.93022 1.40871 H 13.42531 -0.62496 0.88864 H 13.09267 -2.1898 1.65894 H 10.73633 -2.85148 2.25278 H 9.39843 -1.70329 1.99887 C 11.52529 -0.28883 2.79511 C 10.80619 0.1015 0.40473 O 12.5416 0.72758 2.68385 H 11.84359 -1.029 3.53866 H 10.59507 0.16434 3.14416 O 9.51595 0.5537 0.87447 H 10.69527 -0.34262 -0.58487 H 11.48465 0.95333 0.33114 C 12.73897 1.51484 3.77142 C 8.90658 1.51685 0.13984 O 12.08467 1.4043 4.7882 O 9.41307 2.0112 -0.84794 C 13.90378 2.46817 3.55826 C 7.55317 1.90349 0.71553 C 13.61421 3.83337 4.20413 C 15.17306 1.77714 4.12767 C 6.57315 0.71047 0.7279 C 7.73264 2.56359 2.10505 H 7.17189 2.66296 0.02402 C 16.48984 2.47888 3.76887 H 15.21129 0.75053 3.74013 H 15.0712 1.69398 5.21778 C 17.72068 1.71094 4.26914 H 16.5465 2.59965 2.67946 H 16.50651 3.49004 4.19508 C 19.04892 2.39461 3.92296 H 17.7138 0.69679 3.84459 H 17.65367 1.58225 5.35895 H 14.04502 2.58955 2.47797 C 20.28211 1.63075 4.42076 H 19.05699 3.40961 4.34551 H 19.11762 2.52307 2.83268 C 21.60435 2.31998 4.07104 H 20.27477 0.61669 3.99844 H 20.21235 1.5045 5.50971 H 21.72085 2.42845 2.98656 H 22.46341 1.75079 4.44053 H 21.65664 3.32318 4.50926 C 12.446 4.59319 3.56167 H 14.51803 4.44936 4.13783 H 13.41104 3.67935 5.27081 C 12.21642 5.97682 4.18196 H 11.52669 4.00026 3.65666 H 12.6325 4.70533 2.4839 C 11.03387 6.73619 3.56862 H 13.13015 6.57913 4.07496 H 12.05291 5.86485 5.26314 C 10.8091 8.12196 4.18578 H 10.12037 6.1353 3.68427 H 11.19082 6.8417 2.48563 C 9.61568 8.87575 3.58685 H 10.66329 8.01612 5.27032 H 11.71926 8.7262 4.06136 C 9.39528 10.26428 4.1995 H 8.70424 8.27436 3.71697 H 9.75671 8.9775 2.50115 C 8.20009 11.00932 3.59769 H 9.25476 10.16235 5.28425 H 10.30528 10.8656 4.06816 H 7.26943 10.44943 3.7445 H 8.3276 11.15762 2.51929 H 8.0699 11.99546 4.05532 C 6.26876 0.14431 -0.66622 H 5.63531 1.03239 1.19442 H 6.98224 -0.08128 1.36831 C 5.18136 -0.9388 -0.64256 H 7.18888 -0.25694 -1.10944 H 5.9454 0.96459 -1.32355 C 4.7594 -1.45387 -2.02813 H 4.2962 -0.53122 -0.13555 H 5.52245 -1.78424 -0.03018 C 5.85186 -2.20674 -2.79995 H 4.40463 -0.60835 -2.63718 H 3.89435 -2.11878 -1.90376 C 5.35635 -2.76812 -4.13641 H 6.23181 -3.02608 -2.17554 H 6.70663 -1.54364 -2.98329 H 6.15236 -3.30027 -4.66794 H 4.99576 -1.96821 -4.79404 H 4.52781 -3.47004 -3.98751 C 6.50723 3.36281 2.57158 H 8.59412 3.24401 2.06531 H 7.98409 1.79313 2.84483 C 6.75618 4.12405 3.88 H 6.23108 4.08177 1.78697 H 5.6423 2.69967 2.69659 C 5.56188 4.97205 4.33398 H 7.63469 4.7745 3.75806 H 7.01769 3.40985 4.67394 C 5.82428 5.75456 5.62657 H 4.68598 4.32273 4.4718 H 5.29304 5.67542 3.53294 C 4.63438 6.60759 6.08228 H 6.70152 6.40255 5.48571 H 6.09452 5.05214 6.42808 C 4.89823 7.39119 7.37386 H 3.75774 5.9596 6.22562 H 4.36259 7.31041 5.28149 C 3.70279 8.23555 7.82524 H 5.17224 6.68881 8.1728 H 5.7721 8.04118 7.23021 H 2.8235 7.60855 8.01314 H 3.42482 8.97025 7.06091 H 3.92299 8.78306 8.74751 C 14.29046 -4.36773 -1.40338 S 15.31598 -2.93004 -1.3777 C 16.76517 -3.85462 -1.77866 C 15.05442 -5.46682 -1.74821 C 16.43224 -5.18403 -1.94549 O 14.53822 -6.72753 -1.89041 O 17.34354 -6.16398 -2.23571 C 15.54434 -7.747 -1.84094 C 16.72987 -7.36685 -2.7151 H 15.06954 -8.66265 -2.20047 H 15.87247 -7.8937 -0.8034 H 17.50298 -8.13795 -2.68342 H 16.40232 -7.22553 -3.75324 C -14.04011 -5.35217 -3.22434 S -15.34896 -4.23002 -2.8436 C -14.5543 -6.45342 -3.88256 C -15.95825 -6.4033 -4.09025 C -16.56435 -5.27114 -3.58375 O -16.63626 -7.38985 -4.75598 O -13.792 -7.51724 -4.28946 C -15.88746 -8.60821 -4.85288 C -14.45286 -8.32292 -5.27269 H -13.87683 -9.24792 -5.34868 H -14.44007 -7.80907 -6.243 H -16.39835 -9.22292 -5.59741 H -15.89971 -9.12781 -3.88572 C -17.95754 -4.90641 -3.62007 S -19.1431 -5.75152 -4.61342 C -20.43095 -4.71234 -4.08266 C -19.97961 -3.76049 -3.21348 C -18.57822 -3.86953 -2.94941 H -21.43994 -4.85096 -4.44142 O -20.76909 -2.76731 -2.68757 O -17.88916 -2.99166 -2.15344 C -20.82129 -2.71367 -1.25661 C -18.31967 -2.91559 -0.78474 C -19.58797 -2.05782 -0.59188 H -17.48084 -2.45821 -0.25674 H -18.47506 -3.92244 -0.38 H -20.96146 -3.72661 -0.85631 H -21.71191 -2.12307 -1.03187 C -19.92067 -1.97327 0.91546 C -19.31844 -0.66477 -1.17378 O -18.79188 -1.53807 1.70007 H -20.25342 -2.94334 1.29098 H -20.70261 -1.22707 1.07264 O -20.52062 0.12778 -1.04053 H -19.04619 -0.72882 -2.22767 H -18.50543 -0.1754 -0.63135 C -18.19152 -2.47456 2.49872 C -20.45661 1.3927 -1.5178 O -18.53716 -3.63631 2.51888 O -19.44211 1.8753 -1.98137 C -17.08677 -1.84925 3.3365 C -21.79508 2.10645 -1.42915 C -16.14602 -2.93704 3.90925 C -17.75165 -0.95611 4.41966 H -16.52202 -1.18858 2.66641 C -22.39835 2.19455 -2.85411 C -21.59251 3.4932 -0.77765 H -22.45238 1.50597 -0.79148 C -22.69833 0.84687 -3.53335 H -21.69723 2.76614 -3.47433 H -23.32359 2.77997 -2.80342 C -23.83637 0.04181 -2.89095 H -21.79232 0.22788 -3.56425 H -22.95812 1.04678 -4.58121 C -24.12032 -1.28038 -3.61519 H -24.7491 0.65541 -2.87389 H -23.59598 -0.17416 -1.84123 C -25.27752 -2.07819 -3.00138 H -23.20985 -1.89479 -3.60919 H -24.34512 -1.07437 -4.67174 C -25.55001 -3.40075 -3.72411 H -26.18794 -1.46319 -3.00862 H -25.0582 -2.27925 -1.94349 H -26.38057 -3.94674 -3.26477 H -24.66953 -4.05308 -3.69971 H -25.8049 -3.23169 -4.77652 C -16.76304 -0.14363 5.26437 H -18.3568 -1.59468 5.07838 H -18.44694 -0.26769 3.92498 C -17.46316 0.78015 6.26978 H -16.12524 0.45397 4.5991 H -16.09198 -0.81982 5.80888 C -16.49026 1.59409 7.13128 H -18.11266 0.18074 6.92382 H -18.12977 1.46695 5.72883 C -17.18656 2.52433 8.13211 H -15.8383 2.19053 6.47708 H -15.82566 0.90828 7.67618 C -16.20779 3.33336 8.98834 H -17.84867 3.21042 7.58651 H -17.83936 1.9293 8.78533 H -15.56566 3.96585 8.36488 H -15.55426 2.67513 9.57216 H -16.73481 3.98645 9.69156 C -22.8927 4.22966 -0.43081 H -20.97556 4.10838 -1.44352 H -21.00789 3.36528 0.14321 C -22.64651 5.56137 0.29054 H -23.51963 3.58523 0.20208 H -23.47479 4.42193 -1.34086 C -23.93602 6.31461 0.6405 H -22.01146 6.20121 -0.33843 H -22.07259 5.37627 1.20968 C -23.6823 7.64552 1.36196 H -24.56904 5.67606 1.27376 H -24.50735 6.49023 -0.28036 C -24.95147 8.3971 1.7951 H -23.07807 8.29828 0.71562 H -23.06787 7.45081 2.25149 C -25.82125 8.91586 0.64157 H -24.65816 9.24984 2.42257 H -25.55774 7.744 2.43955 C -27.03386 9.71856 1.12306 H -26.16719 8.07576 0.0266 H -25.20567 9.54261 -0.01855 H -27.68452 9.10901 1.76057 H -27.6362 10.07907 0.28284 H -26.72411 10.5914 1.70911 C -14.65356 -2.58669 3.81912 H -16.32242 -3.87434 3.37218 H -16.41776 -3.14363 4.95306 C -13.74801 -3.71248 4.33324 H -14.44234 -1.66524 4.37636 H -14.40303 -2.3603 2.77461 C -12.25141 -3.41674 4.17397 H -13.98947 -4.64275 3.79934 H -13.97025 -3.90754 5.39239 C -11.35088 -4.55021 4.68398 H -12.00244 -2.48828 4.70825 H -12.04186 -3.22101 3.11385 C -9.84171 -4.28424 4.55945 H -11.59808 -5.47727 4.14689 H -11.59073 -4.74079 5.73892 C -9.31666 -4.21 3.11894 H -9.29868 -5.07983 5.08783 H -9.59223 -3.35043 5.08503 C -7.79877 -4.02013 3.03952 H -9.59764 -5.12878 2.58622 H -9.80963 -3.38795 2.58428 H -7.45448 -3.98303 2.00108 H -7.27069 -4.84241 3.53569 H -7.48956 -3.08912 3.52951 C 18.07466 -3.2541 -1.80212 S 19.52027 -4.20118 -1.46257 C 20.56167 -2.7872 -1.55759 C 18.41324 -1.9292 -2.01612 C 19.80659 -1.67216 -1.86992 O 17.49514 -1.00669 -2.4439 O 20.39897 -0.457 -2.10582 C 17.39142 0.22867 -1.7266 C 19.87551 0.6685 -1.39796 C 18.54902 1.21485 -1.98186 H 20.65885 1.42894 -1.47512 H 19.74366 0.41556 -0.33734 H 17.30858 0.03029 -0.64961 H 16.45543 0.66661 -2.07306 C 18.27353 2.51674 -1.19844 C 18.78151 1.47579 -3.47902 O 17.16631 3.26207 -1.73271 H 19.14161 3.17919 -1.27967 H 18.08341 2.3037 -0.14295 O 17.53007 1.71265 -4.15078 H 19.26281 0.61112 -3.93891 H 19.44086 2.33759 -3.62316 C 16.06132 3.43312 -0.9586 C 17.63897 2.13808 -5.4342 O 15.91887 2.91757 0.13195 O 18.70485 2.36619 -5.96794 C 15.09271 4.39384 -1.63024 C 16.28332 2.30911 -6.09807 C 15.59774 5.83726 -1.35028 C 13.64684 4.16317 -1.16162 H 15.17549 4.22091 -2.70926 C 16.26575 1.56577 -7.45156 C 16.0134 3.82747 -6.24736 H 15.52657 1.88409 -5.43073 C 16.64288 0.07516 -7.39973 H 16.95698 2.08084 -8.12922 H 15.26271 1.66451 -7.8825 C 15.75136 -0.79614 -6.50368 H 17.689 -0.0244 -7.08222 H 16.6055 -0.31451 -8.426 C 16.05425 -2.29464 -6.63194 H 15.87351 -0.50074 -5.4536 H 14.69531 -0.61886 -6.75565 C 15.17934 -3.1742 -5.73087 H 17.11245 -2.47182 -6.39256 H 15.92448 -2.60278 -7.67996 C 15.47321 -4.67049 -5.87688 H 14.12113 -2.98664 -5.95919 H 15.32385 -2.87533 -4.68513 H 14.82475 -5.26667 -5.22599 H 16.51304 -4.89451 -5.61135 H 15.31464 -5.00965 -6.9075 C 13.04226 2.78779 -1.48734 H 13.01456 4.9374 -1.61084 H 13.61196 4.32015 -0.07668 C 12.92321 2.45616 -2.98198 H 13.6251 2.00561 -0.9837 H 12.03679 2.75436 -1.05168 C 12.15698 1.15105 -3.23874 H 13.92123 2.38382 -3.43727 H 12.41031 3.28257 -3.49597 C 12.02277 0.79863 -4.72485 H 12.66017 0.32428 -2.71647 H 11.15819 1.23421 -2.79112 C 11.24902 -0.50083 -4.96772 H 13.02311 0.71439 -5.17168 H 11.52311 1.62541 -5.24902 H 11.16459 -0.72448 -6.03656 H 10.23393 -0.43817 -4.55967 H 11.74524 -1.35134 -4.48715 C 14.89959 6.92548 -2.17663 H 16.6734 5.87565 -1.56119 H 15.47997 6.05098 -0.27934 C 15.48918 8.32185 -1.93872 H 13.82728 6.94776 -1.94755 H 14.98057 6.67478 -3.2439 C 14.79806 9.42138 -2.75454 H 15.42182 8.56694 -0.86918 H 16.56158 8.30955 -2.17968 C 15.38875 10.81787 -2.52478 H 13.72665 9.43569 -2.50901 H 14.85977 9.17263 -3.82363 C 14.6969 11.9181 -3.33854 H 16.46003 10.80357 -2.77142 H 15.32846 11.06553 -1.45527 C 15.28687 13.31503 -3.10937 H 14.75678 11.67117 -4.40825 H 13.62544 11.93317 -3.09218 C 14.59008 14.4078 -3.92548 H 15.22674 13.56179 -2.04056 H 16.35723 13.30012 -3.35619 H 13.52496 14.47108 -3.67514 H 14.66376 14.20736 -5.00044 H 15.03365 15.39148 -3.74007 C 14.62016 4.18355 -6.78175 H 16.78667 4.25448 -6.89839 H 16.14412 4.30148 -5.26468 C 14.36796 5.6967 -6.81413 H 13.8552 3.7005 -6.15794 H 14.49012 3.78021 -7.79359 C 12.98137 6.07588 -7.34804 H 15.13975 6.18022 -7.42974 H 14.48952 6.10669 -5.80089 C 12.72928 7.58836 -7.37727 H 12.85899 5.66802 -8.36154 H 12.2107 5.59092 -6.73226 C 11.34117 7.96979 -7.90548 H 13.49847 8.07224 -7.99618 H 12.85616 7.99675 -6.36423 C 11.08932 9.48227 -7.93595 H 10.57148 7.48735 -7.2861 H 11.21282 7.56127 -8.91822 C 9.7005 9.85448 -8.46358 H 11.21783 9.89033 -6.92411 H 11.85771 9.96416 -8.55586 H 8.91046 9.41614 -7.84323 H 9.55475 9.49053 -9.48706 H 9.552 10.93924 -8.47273 C 21.98755 -2.86524 -1.36578 S 23.05333 -1.46646 -1.52716 C 24.46176 -2.40211 -1.12137 C 22.74172 -3.96961 -1.02188 C 24.14046 -3.70742 -0.887 H 25.44033 -1.94759 -1.08654 O 22.21083 -5.21849 -0.83809 O 25.03664 -4.68196 -0.53444 C 23.09981 -6.09853 -0.13784 C 24.50711 -6.001 -0.70809 H 25.18658 -6.67597 -0.18209 H 24.49644 -6.26265 -1.77492 H 22.69444 -7.10503 -0.26341 H 23.10797 -5.84318 0.93011 Stoichiometry C282H446O48S12 Framework group C1[X(C282H446O48S12)] Deg. of freedom 2358 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -12.156635 -3.901460 -2.359812 2 6 0 -10.763039 -3.947256 -2.084708 3 6 0 -12.676922 -5.082011 -2.858739 4 6 0 -10.177067 -5.169961 -2.367603 5 16 0 -11.395573 -6.283166 -2.995769 6 8 0 -12.953036 -2.810125 -2.130825 7 8 0 -10.044787 -2.881002 -1.595616 8 6 0 -12.344562 -1.533228 -2.365348 9 6 0 -10.692415 -2.136535 -0.551559 10 6 0 -11.617742 -1.021266 -1.105765 11 1 0 -9.890672 -1.694319 0.043398 12 1 0 -11.255664 -2.826136 0.087035 13 1 0 -13.160337 -0.857708 -2.627252 14 1 0 -11.655000 -1.600516 -3.213246 15 6 0 -12.642117 -0.690300 -0.010501 16 6 0 -10.790460 0.206074 -1.513349 17 8 0 -13.544744 0.317236 -0.516011 18 1 0 -12.154856 -0.318650 0.893940 19 1 0 -13.219720 -1.582149 0.244926 20 8 0 -10.225246 0.785301 -0.319980 21 1 0 -11.410266 0.957732 -2.011441 22 1 0 -9.985051 -0.081989 -2.194714 23 6 0 -14.637286 0.569219 0.245588 24 6 0 -9.247731 1.713962 -0.499893 25 8 0 -14.793557 0.053731 1.335606 26 8 0 -8.871723 2.056760 -1.601265 27 6 0 -15.656421 1.468520 -0.452987 28 6 0 -8.685846 2.176578 0.834889 29 6 0 -16.697968 1.987944 0.559540 30 6 0 -15.025317 2.533360 -1.382214 31 1 0 -16.185676 0.768083 -1.120039 32 6 0 -7.577463 1.162106 1.248692 33 6 0 -8.145291 3.617485 0.773485 34 1 0 -9.505421 2.111670 1.560084 35 6 0 -7.175337 1.208694 2.732644 36 1 0 -6.698858 1.356388 0.622851 37 1 0 -7.917130 0.144341 1.016778 38 6 0 -16.029168 3.215190 -2.340782 39 1 0 -14.258202 2.032315 -1.977495 40 1 0 -14.496052 3.288615 -0.787069 41 6 0 -16.643894 4.533687 -1.847961 42 1 0 -16.837639 2.513416 -2.582089 43 1 0 -15.515160 3.421138 -3.288757 44 6 0 -17.660949 5.116097 -2.837002 45 1 0 -15.840063 5.263627 -1.671634 46 1 0 -17.138118 4.387212 -0.880363 47 6 0 -18.268404 6.448301 -2.380961 48 1 0 -18.462590 4.380929 -2.988341 49 1 0 -17.180179 5.255115 -3.816518 50 6 0 -19.288221 7.018042 -3.371773 51 1 0 -18.748223 6.309981 -1.402061 52 1 0 -17.464929 7.180881 -2.222801 53 1 0 -20.121634 6.322761 -3.525463 54 1 0 -18.830104 7.200828 -4.350523 55 1 0 -19.706489 7.966649 -3.018913 56 6 0 -8.258453 0.735504 3.711447 57 1 0 -6.286670 0.575685 2.858352 58 1 0 -6.855117 2.222437 3.005947 59 6 0 -7.794344 0.738742 5.173388 60 1 0 -8.578677 -0.279172 3.433812 61 1 0 -9.151038 1.369397 3.622920 62 6 0 -8.871603 0.276465 6.162047 63 1 0 -7.463470 1.750990 5.447074 64 1 0 -6.908995 0.094509 5.274875 65 6 0 -8.398923 0.282816 7.618732 66 1 0 -9.755365 0.921095 6.061247 67 1 0 -9.202821 -0.735006 5.889191 68 1 0 -8.094296 1.287967 7.932088 69 1 0 -7.538126 -0.381243 7.758847 70 1 0 -9.189140 -0.051507 8.298787 71 6 0 -16.175914 3.000498 1.588498 72 1 0 -17.109648 1.124990 1.094824 73 1 0 -17.528539 2.422621 -0.006344 74 6 0 -17.271010 3.450513 2.566350 75 1 0 -15.761911 3.875212 1.073898 76 1 0 -15.351647 2.548826 2.154796 77 6 0 -16.794917 4.401754 3.676083 78 1 0 -17.711174 2.558769 3.033253 79 1 0 -18.085946 3.929805 2.004110 80 6 0 -16.329735 5.782226 3.191423 81 1 0 -15.979632 3.921956 4.236867 82 1 0 -17.613993 4.540483 4.395258 83 6 0 -15.945350 6.720860 4.343581 84 1 0 -17.132926 6.246648 2.600347 85 1 0 -15.478542 5.666213 2.510145 86 6 0 -15.531697 8.137099 3.911529 87 1 0 -15.127543 6.267466 4.922559 88 1 0 -16.796752 6.797157 5.033791 89 6 0 -14.234187 8.201199 3.097486 90 1 0 -16.348505 8.590583 3.333251 91 1 0 -15.417266 8.757587 4.809611 92 1 0 -14.321058 7.667015 2.145671 93 1 0 -13.399044 7.756257 3.651158 94 1 0 -13.964108 9.236861 2.866801 95 6 0 -9.194203 4.739075 0.858953 96 1 0 -7.543153 3.723088 -0.135262 97 1 0 -7.452089 3.748947 1.611339 98 6 0 -10.150603 4.871992 -0.334621 99 1 0 -8.653911 5.688839 0.972338 100 1 0 -9.780041 4.618797 1.782254 101 6 0 -11.024631 6.130581 -0.257056 102 1 0 -10.800000 3.988592 -0.403698 103 1 0 -9.567199 4.890692 -1.264054 104 6 0 -11.939554 6.320770 -1.472890 105 1 0 -10.374408 7.011643 -0.157306 106 1 0 -11.633147 6.101082 0.658387 107 6 0 -12.776879 7.604242 -1.416133 108 1 0 -12.608410 5.453026 -1.567299 109 1 0 -11.326911 6.329704 -2.385614 110 6 0 -13.653293 7.823358 -2.655273 111 1 0 -13.413767 7.585576 -0.519670 112 1 0 -12.107766 8.467813 -1.291274 113 6 0 -14.488271 9.105504 -2.588010 114 1 0 -13.014167 7.848573 -3.548399 115 1 0 -14.319617 6.959743 -2.785500 116 1 0 -13.848932 9.990407 -2.490037 117 1 0 -15.165347 9.092760 -1.726078 118 1 0 -15.098470 9.235012 -3.487850 119 6 0 -8.809790 -5.568123 -2.178185 120 16 0 -7.525196 -4.424065 -1.774371 121 6 0 -6.299984 -5.696133 -1.711713 122 6 0 -8.278132 -6.842037 -2.265030 123 6 0 -6.888568 -6.914779 -1.995320 124 8 0 -9.017469 -7.947528 -2.593740 125 8 0 -6.205087 -8.102047 -1.992660 126 6 0 -8.370029 -9.173811 -2.233775 127 6 0 -6.911373 -9.150960 -2.665292 128 1 0 -6.407844 -10.081734 -2.394372 129 1 0 -6.843152 -9.006590 -3.751670 130 1 0 -8.917443 -9.970014 -2.743239 131 1 0 -8.439314 -9.325119 -1.148490 132 6 0 -4.927684 -5.433204 -1.376991 133 16 0 -3.779385 -6.724935 -1.029495 134 6 0 -2.457193 -5.586605 -0.768298 135 6 0 -4.287769 -4.208864 -1.298170 136 6 0 -2.915784 -4.290202 -0.935113 137 8 0 -4.916004 -3.024639 -1.606431 138 8 0 -2.075676 -3.215524 -0.822343 139 6 0 -4.151424 -2.188808 -2.490211 140 6 0 -2.664312 -1.952592 -0.470296 141 6 0 -3.219261 -1.222317 -1.713084 142 1 0 -1.851481 -1.379809 -0.025598 143 1 0 -3.456220 -2.108125 0.270161 144 1 0 -4.872755 -1.617600 -3.077853 145 1 0 -3.573065 -2.821854 -3.172799 146 6 0 -4.020499 0.000452 -1.251398 147 6 0 -2.083749 -0.823384 -2.686011 148 8 0 -4.473878 0.683654 -2.436393 149 1 0 -3.419609 0.683795 -0.647218 150 1 0 -4.888336 -0.311857 -0.660863 151 8 0 -1.484817 0.468482 -2.434816 152 1 0 -2.484989 -0.725611 -3.696952 153 1 0 -1.309292 -1.594097 -2.670415 154 6 0 -4.963107 1.939048 -2.284259 155 6 0 -0.363837 0.529215 -1.664392 156 8 0 -5.097416 2.467565 -1.198733 157 8 0 0.042747 -0.409130 -1.011964 158 6 0 -5.239733 2.578241 -3.635255 159 6 0 0.302008 1.897345 -1.769476 160 6 0 -3.909588 3.247080 -4.086694 161 6 0 -6.445917 3.545014 -3.565785 162 1 0 -5.465379 1.756563 -4.324229 163 6 0 -0.654571 3.030440 -1.312060 164 6 0 1.671438 1.875845 -1.062172 165 1 0 0.458098 2.044346 -2.846808 166 6 0 -1.032762 3.008951 0.175854 167 1 0 -1.565910 2.975577 -1.917038 168 1 0 -0.181804 3.986702 -1.560864 169 6 0 -2.133497 4.017453 0.554477 170 1 0 -0.141100 3.180337 0.790021 171 1 0 -1.387657 2.004543 0.445736 172 6 0 -1.797492 5.500690 0.322093 173 1 0 -2.377969 3.877638 1.616639 174 1 0 -3.046647 3.767914 -0.000256 175 6 0 -0.617734 6.032614 1.146951 176 1 0 -2.689887 6.094796 0.561564 177 1 0 -1.602604 5.680083 -0.744169 178 6 0 -0.379333 7.533118 0.950807 179 1 0 0.298307 5.486416 0.887452 180 1 0 -0.800715 5.826658 2.210809 181 1 0 0.465966 7.887811 1.549562 182 1 0 -1.261140 8.115510 1.241507 183 1 0 -0.163609 7.766097 -0.098291 184 6 0 -7.361791 3.486250 -4.797480 185 1 0 -6.083887 4.570986 -3.418665 186 1 0 -7.047597 3.302242 -2.686114 187 6 0 -8.580388 4.409443 -4.677469 188 1 0 -6.803858 3.739785 -5.708556 189 1 0 -7.710130 2.452417 -4.930401 190 6 0 -9.502814 4.365958 -5.901674 191 1 0 -9.148702 4.128883 -3.780669 192 1 0 -8.240248 5.442942 -4.517211 193 6 0 -10.721932 5.289344 -5.786316 194 1 0 -9.845665 3.333493 -6.061403 195 1 0 -8.929936 4.635769 -6.800895 196 6 0 -11.641437 5.236114 -7.010099 197 1 0 -10.379176 6.321689 -5.631232 198 1 0 -11.293331 5.022301 -4.886966 199 1 0 -11.107464 5.532559 -7.920238 200 1 0 -12.500631 5.905231 -6.896403 201 1 0 -12.028271 4.223402 -7.171359 202 6 0 2.551389 3.117182 -1.287712 203 1 0 2.217468 0.988868 -1.402825 204 1 0 1.527727 1.726133 0.012509 205 6 0 3.032944 3.301177 -2.735087 206 1 0 3.419849 3.020274 -0.626597 207 1 0 2.028560 4.026442 -0.959537 208 6 0 3.990384 4.485841 -2.951647 209 1 0 2.167927 3.432564 -3.398619 210 1 0 3.528672 2.376508 -3.064623 211 6 0 5.334995 4.370489 -2.218975 212 1 0 3.492259 5.418893 -2.650833 213 1 0 4.184122 4.582307 -4.028678 214 6 0 6.337639 5.465549 -2.604578 215 1 0 5.779656 3.387689 -2.431800 216 1 0 5.171812 4.402314 -1.133496 217 6 0 7.651805 5.399514 -1.815593 218 1 0 5.875773 6.452877 -2.456959 219 1 0 6.554876 5.392543 -3.680032 220 6 0 8.669174 6.459233 -2.249462 221 1 0 7.432673 5.524659 -0.745765 222 1 0 8.097411 4.401460 -1.916574 223 1 0 8.268701 7.472223 -2.124643 224 1 0 8.938400 6.339709 -3.305241 225 1 0 9.591295 6.390802 -1.662989 226 6 0 -3.894879 3.825050 -5.510424 227 1 0 -3.100177 2.511350 -3.995592 228 1 0 -3.685464 4.049626 -3.372687 229 6 0 -4.000076 2.782512 -6.631228 230 1 0 -2.954007 4.378244 -5.634321 231 1 0 -4.692956 4.570074 -5.621360 232 6 0 -3.901214 3.393914 -8.034682 233 1 0 -4.947390 2.233668 -6.548248 234 1 0 -3.203957 2.034986 -6.503182 235 6 0 -4.000200 2.360143 -9.163053 236 1 0 -2.952329 3.941576 -8.125866 237 1 0 -4.695309 4.143960 -8.159729 238 6 0 -3.901075 2.971501 -10.565839 239 1 0 -4.949852 1.813743 -9.071999 240 1 0 -3.206788 1.609412 -9.037833 241 6 0 -4.001940 1.938744 -11.695095 242 1 0 -2.950879 3.516971 -10.658412 243 1 0 -4.693627 3.723218 -10.691482 244 6 0 -3.901942 2.557786 -13.092409 245 1 0 -3.209916 1.187859 -11.569849 246 1 0 -4.951633 1.394329 -11.602973 247 1 0 -2.947572 3.079460 -13.227408 248 1 0 -4.702179 3.287492 -13.260791 249 1 0 -3.977363 1.795961 -13.875159 250 6 0 -1.116794 -6.020351 -0.480978 251 16 0 0.151964 -4.910788 0.040616 252 6 0 1.360663 -6.192360 0.102253 253 6 0 -0.597770 -7.299829 -0.570940 254 6 0 0.785415 -7.391605 -0.266351 255 8 0 -1.339035 -8.389544 -0.949837 256 8 0 1.475545 -8.574054 -0.336007 257 6 0 -0.686764 -9.630274 -0.657990 258 6 0 0.774386 -9.577224 -1.079121 259 1 0 1.277357 -10.523483 -0.866368 260 1 0 0.846764 -9.364113 -2.154045 261 1 0 -1.227621 -10.399064 -1.214734 262 1 0 -0.759270 -9.844825 0.416687 263 6 0 2.746205 -5.908554 0.382538 264 16 0 4.059034 -6.811237 -0.376391 265 6 0 5.294254 -5.786344 0.352582 266 6 0 3.270948 -4.888388 1.151213 267 6 0 4.688745 -4.824351 1.139865 268 8 0 2.501816 -3.989590 1.844806 269 8 0 5.389887 -3.853359 1.809678 270 6 0 2.694409 -4.004854 3.263551 271 6 0 5.251526 -3.873028 3.241825 272 6 0 3.943954 -3.224705 3.745586 273 1 0 6.112342 -3.312739 3.612200 274 1 0 5.333307 -4.900982 3.610309 275 1 0 2.743414 -5.043747 3.615657 276 1 0 1.797641 -3.537825 3.675447 277 6 0 3.890651 -1.770680 3.258041 278 6 0 3.885339 -3.305475 5.287153 279 8 0 2.667709 -1.183695 3.750142 280 1 0 3.903080 -1.728076 2.168744 281 1 0 4.742188 -1.199682 3.639934 282 8 0 4.938385 -2.586398 5.964619 283 1 0 3.911901 -4.349000 5.610062 284 1 0 2.963391 -2.833793 5.632338 285 6 0 2.359612 0.059050 3.309042 286 6 0 5.970843 -3.318724 6.468815 287 8 0 3.090315 0.712481 2.592345 288 8 0 6.133941 -4.492889 6.210230 289 6 0 0.977387 0.470974 3.796388 290 6 0 6.842116 -2.479307 7.396207 291 6 0 -0.067185 -0.192228 2.854480 292 6 0 0.855108 2.001331 3.870379 293 1 0 0.855420 0.032016 4.792162 294 6 0 7.545904 -1.334282 6.618488 295 6 0 7.825996 -3.378552 8.168164 296 1 0 6.143185 -1.998408 8.093385 297 6 0 8.091007 -0.230315 7.535713 298 1 0 6.830211 -0.888772 5.918653 299 1 0 8.359725 -1.757660 6.013856 300 6 0 8.740580 0.941380 6.788890 301 1 0 8.823355 -0.649791 8.236831 302 1 0 7.265376 0.151941 8.153152 303 6 0 9.237625 2.038916 7.739391 304 1 0 8.014127 1.371234 6.083922 305 1 0 9.582231 0.582404 6.181559 306 6 0 9.884036 3.232891 7.027293 307 1 0 9.963634 1.603467 8.441200 308 1 0 8.397656 2.392764 8.355542 309 6 0 10.376245 4.310333 7.998736 310 1 0 10.719068 2.874586 6.413755 311 1 0 9.156947 3.674695 6.331969 312 1 0 11.131466 3.909880 8.684993 313 1 0 9.554567 4.705020 8.607987 314 1 0 10.827857 5.154642 7.466889 315 6 0 1.705851 2.670665 4.963757 316 1 0 -0.196315 2.266690 4.030739 317 1 0 1.140067 2.409840 2.894900 318 6 0 1.264821 2.361304 6.401604 319 1 0 2.758723 2.389785 4.830036 320 1 0 1.664691 3.757346 4.811524 321 6 0 2.077695 3.114259 7.461985 322 1 0 1.342064 1.283139 6.597841 323 1 0 0.200590 2.614612 6.515288 324 6 0 1.648248 2.804775 8.901433 325 1 0 1.991396 4.195958 7.283907 326 1 0 3.143535 2.872620 7.342396 327 6 0 2.458590 3.568836 9.952743 328 1 0 1.741129 1.724950 9.081689 329 1 0 0.581591 3.040517 9.019033 330 1 0 2.128177 3.326771 10.968081 331 1 0 2.358085 4.652118 9.820081 332 1 0 3.525258 3.326837 9.883633 333 6 0 7.193516 -4.300297 9.225899 334 1 0 8.570508 -2.740731 8.657661 335 1 0 8.365408 -3.991036 7.437420 336 6 0 6.612364 -3.567165 10.444338 337 1 0 7.968112 -4.995840 9.576339 338 1 0 6.428465 -4.920854 8.747593 339 6 0 6.114163 -4.499539 11.563009 340 1 0 5.795483 -2.903086 10.133131 341 1 0 7.386122 -2.908910 10.863193 342 6 0 4.950953 -5.436998 11.188758 343 1 0 5.824331 -3.886862 12.426237 344 1 0 6.955820 -5.116579 11.906221 345 6 0 3.655676 -4.743821 10.727938 346 1 0 4.732923 -6.075777 12.053913 347 1 0 5.275838 -6.121356 10.395339 348 6 0 3.002384 -3.794980 11.747958 349 1 0 3.851226 -4.185227 9.803323 350 1 0 2.928240 -5.521072 10.456042 351 6 0 2.544545 -4.476483 13.042410 352 1 0 2.135761 -3.320219 11.270113 353 1 0 3.692210 -2.976743 11.991817 354 1 0 1.849895 -5.297992 12.831466 355 1 0 2.030326 -3.768169 13.700248 356 1 0 3.386062 -4.893325 13.605242 357 6 0 -1.533265 -0.067781 3.302386 358 1 0 0.180085 -1.256555 2.762856 359 1 0 0.046212 0.230073 1.849170 360 6 0 -1.854843 -0.729646 4.649170 361 1 0 -2.155802 -0.531703 2.525256 362 1 0 -1.836602 0.986769 3.332804 363 6 0 -3.349421 -0.688878 4.996109 364 1 0 -1.282230 -0.239858 5.446372 365 1 0 -1.516177 -1.775853 4.628294 366 6 0 -3.722720 -1.404538 6.306440 367 1 0 -3.914180 -1.154763 4.176922 368 1 0 -3.684608 0.356328 5.031693 369 6 0 -3.106477 -0.827040 7.592736 370 1 0 -3.435188 -2.461436 6.222902 371 1 0 -4.816751 -1.397984 6.408606 372 6 0 -3.527601 0.612228 7.918827 373 1 0 -2.010525 -0.879338 7.540290 374 1 0 -3.392821 -1.475161 8.432312 375 6 0 -2.952668 1.116484 9.246251 376 1 0 -3.212548 1.286231 7.112078 377 1 0 -4.624571 0.668504 7.948954 378 1 0 -1.856600 1.108337 9.231822 379 1 0 -3.275013 0.486380 10.083097 380 1 0 -3.273745 2.141345 9.459310 381 6 0 6.694017 -5.921453 0.052965 382 16 0 7.831787 -4.614722 0.387429 383 6 0 9.167368 -5.473804 -0.382381 384 6 0 7.346204 -6.947842 -0.602585 385 6 0 8.724927 -6.701999 -0.836768 386 8 0 6.719992 -8.085860 -1.036836 387 8 0 9.532435 -7.609837 -1.470084 388 6 0 7.639135 -9.126770 -1.389070 389 6 0 8.785604 -8.573741 -2.223188 390 1 0 9.489428 -9.364376 -2.492728 391 1 0 8.396494 -8.108752 -3.138459 392 1 0 7.064404 -9.864189 -1.954142 393 1 0 8.031908 -9.597015 -0.477775 394 6 0 10.470071 -4.884774 -0.515143 395 16 0 11.841549 -5.736660 -1.221673 396 6 0 12.897298 -4.331972 -1.053099 397 6 0 10.840161 -3.590567 -0.191630 398 6 0 12.184622 -3.274363 -0.513669 399 8 0 9.952585 -2.689018 0.335024 400 8 0 12.721719 -2.019930 -0.378181 401 6 0 10.329889 -2.086001 1.579276 402 6 0 12.715846 -1.451828 0.938887 403 6 0 11.338810 -0.930500 1.410021 404 1 0 13.425183 -0.625275 0.890255 405 1 0 13.092327 -2.190300 1.660072 406 1 0 10.735871 -2.851954 2.253483 407 1 0 9.398099 -1.703578 1.999765 408 6 0 11.524997 -0.289520 2.796623 409 6 0 10.806173 0.101546 0.406281 410 8 0 12.541402 0.726832 2.685752 411 1 0 11.843153 -1.029926 3.539991 412 1 0 10.594779 0.163632 3.145702 413 8 0 9.515925 0.553723 0.876009 414 1 0 10.695311 -0.342281 -0.583456 415 1 0 11.484711 0.953340 0.333002 416 6 0 12.738726 1.513777 3.773569 417 6 0 8.906712 1.517134 0.141590 418 8 0 12.084314 1.403004 4.790249 419 8 0 9.413343 2.011721 -0.845989 420 6 0 13.903637 2.467066 3.560791 421 6 0 7.553266 1.903720 0.717251 422 6 0 13.614114 3.832105 4.207017 423 6 0 15.172803 1.775767 4.130139 424 6 0 6.573146 0.710780 0.729184 425 6 0 7.732655 2.563417 2.106982 426 1 0 7.172124 2.663420 0.025921 427 6 0 16.489673 2.477497 3.771675 428 1 0 15.210988 0.749258 3.742309 429 1 0 15.070826 1.692309 5.220217 430 6 0 17.720404 1.709309 4.271855 431 1 0 16.546453 2.598569 2.682307 432 1 0 16.506392 3.488537 4.198174 433 6 0 19.048736 2.392967 3.926003 434 1 0 17.713475 0.695280 3.847012 435 1 0 17.653266 1.580316 5.361618 436 1 0 14.045002 2.588735 2.480552 437 6 0 20.281807 1.628862 4.423713 438 1 0 19.056849 3.407848 4.348837 439 1 0 19.117553 2.521733 2.835767 440 6 0 21.604139 2.318082 4.074317 441 1 0 20.274427 0.614920 4.001104 442 1 0 20.211929 1.502307 5.512623 443 1 0 21.720766 2.426844 2.989884 444 1 0 22.463118 1.748716 4.443734 445 1 0 21.656473 3.321156 4.512829 446 6 0 12.446031 4.592210 3.564659 447 1 0 14.517991 4.448039 4.140988 448 1 0 13.410823 3.677796 5.273640 449 6 0 12.216508 5.975681 4.185320 450 1 0 11.526664 3.999321 3.659384 451 1 0 12.632652 4.704638 2.486935 452 6 0 11.034089 6.735325 3.572065 453 1 0 13.130295 6.577944 4.078577 454 1 0 12.052873 5.863420 5.266447 455 6 0 10.809367 8.120936 4.189600 456 1 0 10.120520 6.134479 3.687459 457 1 0 11.191155 6.841128 2.489129 458 6 0 9.616069 8.874998 3.590755 459 1 0 10.663435 8.014802 5.274096 460 1 0 11.719592 8.725140 4.065445 461 6 0 9.395731 10.263369 4.203777 462 1 0 8.704570 8.273649 3.720613 463 1 0 9.757227 8.977039 2.505101 464 6 0 8.200660 11.008686 3.602059 465 1 0 9.255084 10.161152 5.288483 466 1 0 10.305790 10.864655 4.072707 467 1 0 7.269935 10.448831 3.748613 468 1 0 8.328294 11.157282 2.523713 469 1 0 8.070511 11.994704 4.059957 470 6 0 6.268856 0.145043 -0.665125 471 1 0 5.635290 1.032645 1.195699 472 1 0 6.982107 -0.081186 1.369412 473 6 0 5.181356 -0.937986 -0.641878 474 1 0 7.188982 -0.256160 -1.108360 475 1 0 5.945627 0.965534 -1.322256 476 6 0 4.759501 -1.452628 -2.027642 477 1 0 4.296179 -0.530473 -0.134843 478 1 0 5.522313 -1.783621 -0.029709 479 6 0 5.851972 -2.205372 -2.799562 480 1 0 4.404867 -0.606902 -2.636483 481 1 0 3.894379 -2.117500 -1.903550 482 6 0 5.356553 -2.766333 -4.136228 483 1 0 6.231792 -3.024920 -2.175341 484 1 0 6.706817 -1.542294 -2.982624 485 1 0 6.152574 -3.298397 -4.667829 486 1 0 4.996101 -1.966202 -4.793670 487 1 0 4.527938 -3.468218 -3.987613 488 6 0 6.507258 3.362606 2.573611 489 1 0 8.594194 3.243772 2.067525 490 1 0 7.983968 1.792720 2.846565 491 6 0 6.756143 4.123452 3.882274 492 1 0 6.231256 4.081811 1.789172 493 1 0 5.642264 2.699501 2.698349 494 6 0 5.561865 4.971424 4.336367 495 1 0 7.634719 4.773862 3.760605 496 1 0 7.017514 3.409013 4.676032 497 6 0 5.824205 5.753545 5.629208 498 1 0 4.685896 4.322142 4.473919 499 1 0 5.293171 5.675045 3.535503 500 6 0 4.634329 6.606552 6.085033 501 1 0 6.701508 6.401509 5.488621 502 1 0 6.094296 5.050884 6.430549 503 6 0 4.898106 7.389761 7.376862 504 1 0 3.757618 5.958594 6.228105 505 1 0 4.362682 7.309617 5.284419 506 6 0 3.702692 8.234095 7.828358 507 1 0 5.171977 6.687129 8.175631 508 1 0 5.772051 8.039724 7.233494 509 1 0 2.823332 7.607117 8.015998 510 1 0 3.424868 8.969037 7.064210 511 1 0 3.922845 8.781325 8.750807 512 6 0 14.290254 -4.367463 -1.402736 513 16 0 15.315892 -2.929863 -1.376543 514 6 0 16.765042 -3.854458 -1.777621 515 6 0 15.054156 -5.466524 -1.747801 516 6 0 16.432018 -5.183790 -1.944859 517 8 0 14.537861 -6.727146 -1.890410 518 8 0 17.343265 -6.163736 -2.235263 519 6 0 15.543888 -7.746712 -1.841130 520 6 0 16.729540 -7.366418 -2.715057 521 1 0 15.069048 -8.662227 -2.200962 522 1 0 15.871906 -7.893740 -0.803594 523 1 0 17.502587 -8.137595 -2.683514 524 1 0 16.402114 -7.224776 -3.753191 525 6 0 -14.040220 -5.349007 -3.226883 526 16 0 -15.349010 -4.226854 -2.845951 527 6 0 -14.554429 -6.450029 -3.885465 528 6 0 -15.958354 -6.399728 -4.093283 529 6 0 -16.564412 -5.267664 -3.586525 530 8 0 -16.636380 -7.386030 -4.759361 531 8 0 -13.792183 -7.513791 -4.292589 532 6 0 -15.887675 -8.604425 -4.856527 533 6 0 -14.453003 -8.319145 -5.276113 534 1 0 -13.877044 -9.244163 -5.352306 535 1 0 -14.440075 -7.805014 -6.246274 536 1 0 -16.398541 -9.218886 -5.601286 537 1 0 -15.900065 -9.124298 -3.889513 538 6 0 -17.957573 -4.902798 -3.622885 539 16 0 -19.143095 -5.747535 -4.616593 540 6 0 -20.430912 -4.708396 -4.085674 541 6 0 -19.979579 -3.756831 -3.216180 542 6 0 -18.578229 -3.866064 -2.951995 543 1 0 -21.439884 -4.846828 -4.444571 544 8 0 -20.769030 -2.763727 -2.690061 545 8 0 -17.889179 -2.988476 -2.155701 546 6 0 -20.821379 -2.710493 -1.259093 547 6 0 -18.319818 -2.912758 -0.787029 548 6 0 -19.588073 -2.054934 -0.594055 549 1 0 -17.481004 -2.455599 -0.258815 550 1 0 -18.475336 -3.919708 -0.382591 551 1 0 -20.961668 -3.723530 -0.859098 552 1 0 -21.711974 -2.119877 -1.034281 553 6 0 -19.920911 -1.970778 0.913274 554 6 0 -19.318358 -0.661744 -1.175529 555 8 0 -18.792172 -1.535895 1.698128 556 1 0 -20.253789 -2.940932 1.288482 557 1 0 -20.702810 -1.224556 1.070583 558 8 0 -20.520488 0.130878 -1.042177 559 1 0 -19.046014 -0.725513 -2.229415 560 1 0 -18.505367 -0.172593 -0.632886 561 6 0 -18.191969 -2.472662 2.496573 562 6 0 -20.456323 1.395926 -1.519090 563 8 0 -18.537708 -3.634392 2.516365 564 8 0 -19.441734 1.878572 -1.982421 565 6 0 -17.087251 -1.847682 3.334639 566 6 0 -21.794742 2.109759 -1.430369 567 6 0 -16.146650 -2.935717 3.907180 568 6 0 -17.752169 -0.954791 4.417987 569 1 0 -16.522375 -1.186875 2.664796 570 6 0 -22.397859 2.198314 -2.855373 571 6 0 -21.592126 3.496309 -0.778464 572 1 0 -22.452155 1.509151 -0.792944 573 6 0 -22.697883 0.850854 -3.535022 574 1 0 -21.696625 2.770021 -3.475354 575 1 0 -23.323059 2.783796 -2.804610 576 6 0 -23.836054 0.045705 -2.892968 577 1 0 -21.791918 0.231799 -3.566000 578 1 0 -22.957552 1.051077 -4.582852 579 6 0 -24.120047 -1.276254 -3.617608 580 1 0 -24.748736 0.659377 -2.875826 581 1 0 -23.595789 -0.170586 -1.843279 582 6 0 -25.277375 -2.074145 -3.004140 583 1 0 -23.209624 -1.890741 -3.611691 584 1 0 -24.344716 -1.069931 -4.674119 585 6 0 -25.549902 -3.396477 -3.727275 586 1 0 -26.187737 -1.459062 -3.011298 587 1 0 -25.058176 -2.275517 -1.946284 588 1 0 -26.380549 -3.942528 -3.268174 589 1 0 -24.669480 -4.048881 -3.702969 590 1 0 -25.804670 -3.227090 -4.779666 591 6 0 -16.763574 -0.142636 5.263022 592 1 0 -18.357445 -1.593500 5.076461 593 1 0 -18.447347 -0.266181 3.923431 594 6 0 -17.463724 0.780914 6.268621 595 1 0 -16.125655 0.455096 4.597991 596 1 0 -16.092626 -0.819034 5.807412 597 6 0 -16.490846 1.594534 7.130451 598 1 0 -18.113343 0.181378 6.922427 599 1 0 -18.130222 1.467928 5.727798 600 6 0 -17.187171 2.524550 8.131476 601 1 0 -15.838768 2.191100 6.476488 602 1 0 -15.826360 0.908513 7.675229 603 6 0 -16.208418 3.333251 8.988040 604 1 0 -17.849167 3.210847 7.586004 605 1 0 -17.840081 1.929391 8.784462 606 1 0 -15.566170 3.965861 8.364817 607 1 0 -15.554997 2.674799 9.571733 608 1 0 -16.735449 3.986187 9.691389 609 6 0 -22.892290 4.232782 -0.431547 610 1 0 -20.975052 4.111625 -1.444090 611 1 0 -21.007610 3.368077 0.142422 612 6 0 -22.646062 5.564270 0.290204 613 1 0 -23.519332 3.588226 0.201098 614 1 0 -23.474270 4.425360 -1.341598 615 6 0 -23.935538 6.317515 0.640250 616 1 0 -22.010893 6.204228 -0.338518 617 1 0 -22.072246 5.378855 1.209350 618 6 0 -23.681786 7.648199 1.362111 619 1 0 -24.568679 5.678842 1.273259 620 1 0 -24.506764 6.493443 -0.280620 621 6 0 -24.950938 8.399761 1.795333 622 1 0 -23.077429 8.301091 0.716019 623 1 0 -23.067464 7.453186 2.251646 624 6 0 -25.820551 8.918927 0.641865 625 1 0 -24.657617 9.252298 2.423074 626 1 0 -25.557327 7.746528 2.439533 627 6 0 -27.033147 9.721587 1.123458 628 1 0 -26.166496 8.079028 0.026615 629 1 0 -25.204852 9.545808 -0.018016 630 1 0 -27.683923 9.111918 1.760724 631 1 0 -27.635371 10.082383 0.283279 632 1 0 -26.723379 10.594235 1.709785 633 6 0 -14.654155 -2.585465 3.817297 634 1 0 -16.323074 -3.872844 3.369827 635 1 0 -16.418520 -3.142574 4.950898 636 6 0 -13.748749 -3.711476 4.331190 637 1 0 -14.442914 -1.664190 4.374821 638 1 0 -14.403495 -2.358803 2.772878 639 6 0 -12.252111 -3.415815 4.172166 640 1 0 -13.990232 -4.641575 3.797007 641 1 0 -13.971119 -3.906817 5.390272 642 6 0 -11.351730 -4.549509 4.681946 643 1 0 -12.003122 -2.487526 4.706727 644 1 0 -12.042436 -3.219803 3.112121 645 6 0 -9.842528 -4.283631 4.557639 646 1 0 -11.598956 -5.476390 4.144565 647 1 0 -11.591700 -4.740361 5.736808 648 6 0 -9.317318 -4.209025 3.117206 649 1 0 -9.299611 -5.079411 5.085858 650 1 0 -9.593021 -3.349995 5.083511 651 6 0 -7.799408 -4.019258 3.037992 652 1 0 -9.598326 -5.127631 2.584200 653 1 0 -9.810163 -3.386780 2.582735 654 1 0 -7.455008 -3.981894 1.999604 655 1 0 -7.271449 -4.841732 3.533990 656 1 0 -7.490163 -3.088420 3.528281 657 6 0 18.074587 -3.254040 -1.800772 658 16 0 19.520076 -4.201342 -1.461348 659 6 0 20.561607 -2.787417 -1.555856 660 6 0 18.413301 -1.929109 -2.014367 661 6 0 19.806653 -1.672229 -1.867953 662 8 0 17.495320 -1.006398 -2.441985 663 8 0 20.399160 -0.457046 -2.103449 664 6 0 17.391630 0.228767 -1.724344 665 6 0 19.875725 0.668292 -1.395322 666 6 0 18.549341 1.214917 -1.979203 667 1 0 20.659140 1.428690 -1.472191 668 1 0 19.743739 0.415065 -0.334791 669 1 0 17.308665 0.030091 -0.647412 670 1 0 16.455707 0.666881 -2.070773 671 6 0 18.273874 2.516614 -1.195446 672 6 0 18.781999 1.476262 -3.476269 673 8 0 17.166779 3.262182 -1.729613 674 1 0 19.142027 3.179012 -1.276397 675 1 0 18.083636 2.303294 -0.140033 676 8 0 17.530653 1.713419 -4.148091 677 1 0 19.263278 0.611689 -3.936355 678 1 0 19.441440 2.338046 -3.620092 679 6 0 16.061719 3.433113 -0.955570 680 6 0 17.639721 2.139205 -5.431375 681 8 0 15.919120 2.917261 0.134820 682 8 0 18.705678 2.367375 -5.964940 683 6 0 15.093258 4.394097 -1.627042 684 6 0 16.284155 2.310531 -6.095337 685 6 0 15.598379 5.837399 -1.346618 686 6 0 13.647326 4.163418 -1.158627 687 1 0 15.176137 4.221467 -2.706096 688 6 0 16.266658 1.567579 -7.449036 689 6 0 16.014374 3.828959 -6.244225 690 1 0 15.527299 1.885394 -5.428195 691 6 0 16.643659 0.076919 -7.397595 692 1 0 16.957997 2.082779 -8.126484 693 1 0 15.263668 1.666528 -7.880055 694 6 0 15.751968 -0.794557 -6.501882 695 1 0 17.689733 -0.022817 -7.080001 696 1 0 16.606353 -0.312453 -8.423978 697 6 0 16.054748 -2.293046 -6.630536 698 1 0 15.874035 -0.499459 -5.451701 699 1 0 14.695960 -0.617115 -6.753906 700 6 0 15.179669 -3.172785 -5.729802 701 1 0 17.112909 -2.470379 -6.391097 702 1 0 15.925061 -2.600878 -7.678648 703 6 0 15.473431 -4.669063 -5.876206 704 1 0 14.121504 -2.985076 -5.958175 705 1 0 15.324098 -2.874222 -4.683957 706 1 0 14.824851 -5.265363 -5.225552 707 1 0 16.513220 -4.893237 -5.610627 708 1 0 15.314939 -5.007915 -6.906940 709 6 0 13.042664 2.788187 -1.484807 710 1 0 13.015153 4.937834 -1.607696 711 1 0 13.612342 4.320099 -0.073649 712 6 0 12.923738 2.456988 -2.979546 713 1 0 13.625380 2.005813 -0.981327 714 1 0 12.037145 2.754716 -1.049257 715 6 0 12.157418 1.152018 -3.236752 716 1 0 13.921801 2.384695 -3.434756 717 1 0 12.410955 3.283589 -3.493358 718 6 0 12.023332 0.800030 -4.722981 719 1 0 12.660486 0.325052 -2.714664 720 1 0 11.158591 1.235133 -2.789217 721 6 0 11.249499 -0.499302 -4.966296 722 1 0 13.023715 0.715826 -5.169732 723 1 0 11.523796 1.626998 -5.246971 724 1 0 11.165159 -0.722637 -6.035212 725 1 0 10.234371 -0.436674 -4.558329 726 1 0 11.745601 -1.349992 -4.485919 727 6 0 14.900412 6.925910 -2.172729 728 1 0 16.674073 5.875764 -1.557411 729 1 0 15.480522 6.050822 -0.275632 730 6 0 15.490097 8.322166 -1.934367 731 1 0 13.828078 6.948215 -1.943755 732 1 0 14.981479 6.675510 -3.240068 733 6 0 14.799152 9.421990 -2.749949 734 1 0 15.422647 8.566959 -0.864769 735 1 0 16.562521 8.309841 -2.175223 736 6 0 15.389936 10.818359 -2.519728 737 1 0 13.727716 9.436318 -2.504517 738 1 0 14.860948 9.173536 -3.819101 739 6 0 14.698259 11.918876 -3.333247 740 1 0 16.461236 10.804038 -2.766260 741 1 0 15.329557 11.065718 -1.450160 742 6 0 15.288322 13.315695 -3.103628 743 1 0 14.758230 11.672245 -4.403022 744 1 0 13.626775 11.933964 -3.086993 745 6 0 14.591713 14.408755 -3.919500 746 1 0 15.228101 13.562153 -2.034751 747 1 0 16.358709 13.300765 -3.350339 748 1 0 13.526563 14.472051 -3.669251 749 1 0 14.665486 14.208616 -4.994506 750 1 0 15.035345 15.392345 -3.733761 751 6 0 14.621216 4.185313 -6.778659 752 1 0 16.787752 4.256092 -6.895055 753 1 0 16.145035 4.302684 -5.261392 754 6 0 14.369148 5.698491 -6.810634 755 1 0 13.856157 3.702149 -6.155059 756 1 0 14.491253 3.782270 -7.790621 757 6 0 12.982650 6.077936 -7.344580 758 1 0 15.141040 6.182116 -7.426025 759 1 0 14.490637 6.108183 -5.797264 760 6 0 12.730683 7.590448 -7.373404 761 1 0 12.860339 5.670373 -8.358201 762 1 0 12.211876 5.592870 -6.729017 763 6 0 11.342663 7.972138 -7.901654 764 1 0 13.499986 8.074434 -7.992102 765 1 0 12.857502 7.998535 -6.360242 766 6 0 11.090941 9.484654 -7.931716 767 1 0 10.572866 7.489590 -7.282490 768 1 0 11.214378 7.563924 -8.914517 769 6 0 9.702209 9.857125 -8.459381 770 1 0 11.219384 9.892416 -6.919753 771 1 0 11.859435 9.966653 -8.551415 772 1 0 8.912069 9.418680 -7.839240 773 1 0 9.556530 9.493477 -9.482985 774 1 0 9.553797 10.941909 -8.468241 775 6 0 21.987459 -2.865630 -1.363924 776 16 0 23.053377 -1.466900 -1.524806 777 6 0 24.461690 -2.402779 -1.119127 778 6 0 22.741508 -3.970165 -1.020256 779 6 0 24.140248 -3.708127 -0.885168 780 1 0 25.440293 -1.948356 -1.084069 781 8 0 22.210490 -5.219047 -0.836881 782 8 0 25.036312 -4.682846 -0.532786 783 6 0 23.099327 -6.099362 -0.136788 784 6 0 24.506690 -6.001788 -0.706866 785 1 0 25.186052 -6.676967 -0.180984 786 1 0 24.496108 -6.263139 -1.773771 787 1 0 22.693886 -7.105790 -0.262683 788 1 0 23.107401 -5.844317 0.931237 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0025484 0.0005434 0.0005272 Standard basis: 6-31G (6D, 7F) There are 4018 symmetry adapted cartesian basis functions of A symmetry. There are 4018 symmetry adapted basis functions of A symmetry. 4018 basis functions, 9596 primitive gaussians, 4018 cartesian basis functions 1357 alpha electrons 1357 beta electrons nuclear repulsion energy 154071.6867359634 Hartrees. Warning! S atom 539 may be hypervalent but has no d functions. NAtoms= 788 NActive= 788 NUniq= 788 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 788. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 4018 RedAO= T EigKep= 6.13D-04 NBF= 4018 NBsUse= 4018 1.00D-06 EigRej= -1.00D+00 NBFU= 4018 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7110979788. Iteration 1 A*A^-1 deviation from unit magnitude is 2.23D-14 for 5666. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-14 for 35623 5666. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1388. Iteration 1 A^-1*A deviation from orthogonality is 4.95D-14 for 36177 36148. Error on total polarization charges = 0.02270 SCF Done: E(RB3LYP) = -19399.2733151 A.U. after 15 cycles NFock= 15 Conv=0.57D-09 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -155220 too small for GESVD, short by 766350 words or 766350 for optimal perf. Range of M.O.s used for correlation: 391 4018 NBasis= 4018 NAE= 1357 NBE= 1357 NFC= 390 NFV= 0 NROrb= 3628 NOA= 967 NOB= 967 NVA= 2661 NVB= 2661 **** Warning!!: The smallest alpha delta epsilon is 0.83109843D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 7110979788. Iteration 1 A*A^-1 deviation from unit magnitude is 1.12D-14 for 45509. Iteration 1 A*A^-1 deviation from orthogonality is 1.05D-14 for 45509 37374. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3588. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-14 for 39270 39240. Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 60 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 60 NMult 0 NNew 60 CISAX will form 15 AO SS matrices at one time. real 32277.77 user 1410207.10 sys 1717.94 Machine: bell-a417 bell-a417 bell-a417 bell-a417 bell-a417 bell-a417 Lawal Ogunfowora/logunfow:purdue.edu/West Lafayette, United States.