From owner-chemistry@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 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-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) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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.