----- GAMESS execution script 'rungms' ----- This job is running on host chemcompute-node-0.novalocal under operating system Linux at Mon May 10 20:01:42 UTC 2021 SLURM has assigned the following compute nodes to this run: chemcompute-node-0 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda1 62903276 15575784 47327492 25% / GAMESS temporary binary files will be written to /scratch/253729 GAMESS supplementary output files will be written to /data/slurm/282283 Copying input file 282283.inp to your run's scratch directory... The generated host list is chemcompute-node-0.novalocal Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /data/gamess-2019R1-ddi/gamess.00.x 282283 ****************************************************** * GAMESS VERSION = 30 JUN 2019 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, COLLEEN BERTONI, BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, ANASTASIA GUNINA, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, BUU PHAM, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, JUN SHEN, J. EMILIANO DEUSTUA, PIOTR PIECUCH UNIVERSITY OF MINNESOTA: YINAN SHU UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, JUNJI SEINO, YUYA NAKAJIMA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV A.N.NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES: IGOR S. GERASIMOV EXECUTION OF GAMESS BEGUN Mon May 10 20:01:42 2021 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! INPUT CARD>! GAMESS Calculation input file INPUT CARD>! h3 lost INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=UHF MAXIT=200 RUNTYP=OPTIMIZE INPUT CARD> COORD=UNIQUE MULT=2 INPUT CARD> ICHARG=0 INPUT CARD> MOLPLT=.FALSE. PLTORB=.FALSE. $END INPUT CARD> $SYSTEM TIMLIM=2879 MWORDS=250 $END INPUT CARD> INPUT CARD> $STATPT OPTTOL=0.0005 NSTEP=999 $END INPUT CARD> $STATPT IHREP=20 $END INPUT CARD> INPUT CARD> $BASIS GBASIS=PM3 $END INPUT CARD> INPUT CARD> $SCF DIRSCF=.T. $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> INPUT CARD> $DATA INPUT CARD> h3 lost INPUT CARD> Cs INPUT CARD> INPUT CARD>C 6.0 -1.05 -1.65 0.00 INPUT CARD>C 6.0 0.10 -2.45 0.00 INPUT CARD>C 6.0 -0.02 -3.85 0.00 INPUT CARD>C 6.0 -1.30 -4.42 0.00 INPUT CARD>C 6.0 -2.44 -3.63 0.00 INPUT CARD>C 6.0 -2.32 -2.24 0.00 INPUT CARD>O 8.0 -1.48 -5.79 0.00 INPUT CARD>O 8.0 1.37 -1.91 -0.00 INPUT CARD>C 6.0 -0.90 -0.18 0.00 INPUT CARD>O 8.0 -1.92 0.50 0.00 INPUT CARD>C 6.0 0.50 0.40 -0.00 INPUT CARD>C 6.0 0.80 1.89 -0.00 INPUT CARD>C 6.0 1.49 -0.52 -0.00 INPUT CARD>C 6.0 -0.24 2.85 -0.00 INPUT CARD>C 6.0 0.01 4.22 -0.00 INPUT CARD>C 6.0 1.32 4.68 -0.00 INPUT CARD>C 6.0 2.37 3.78 -0.00 INPUT CARD>C 6.0 2.12 2.41 -0.00 INPUT CARD>O 8.0 1.61 6.03 -0.00 INPUT CARD>H 1.0 0.87 -4.46 0.00 INPUT CARD>H 1.0 -3.42 -4.09 0.00 INPUT CARD>H 1.0 -0.61 -6.22 0.00 INPUT CARD>H 1.0 2.55 -0.30 -0.00 INPUT CARD>H 1.0 -1.28 2.56 0.00 INPUT CARD>H 1.0 -0.83 4.91 -0.00 INPUT CARD>H 1.0 3.39 4.15 -0.00 INPUT CARD>H 1.0 2.99 1.76 -0.00 INPUT CARD>H 1.0 0.78 6.52 -0.00 250000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=PM3 IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- h3 lost THE POINT GROUP OF THE MOLECULE IS CS THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -1.9842122871 -3.1180478797 0.0000000000 C 6.0 0.1889725988 -4.6298286699 0.0000000000 C 6.0 -0.0377945198 -7.2754450527 0.0000000000 C 6.0 -2.4566437840 -8.3525888657 0.0000000000 C 6.0 -4.6109314100 -6.8597053354 0.0000000000 C 6.0 -4.3841642915 -4.2329862125 0.0000000000 O 8.0 -2.7967944618 -10.9415134689 0.0000000000 O 8.0 2.5889246032 -3.6093766365 -0.0000000000 C 6.0 -1.7007533889 -0.3401506778 0.0000000000 O 8.0 -3.6282738964 0.9448629939 0.0000000000 C 6.0 0.9448629939 0.7558903951 -0.0000000000 C 6.0 1.5117807902 3.5715821168 -0.0000000000 C 6.0 2.8156917217 -0.9826575136 -0.0000000000 C 6.0 -0.4535342371 5.3857190650 -0.0000000000 C 6.0 0.0188972599 7.9746436682 -0.0000000000 C 6.0 2.4944383038 8.8439176225 -0.0000000000 C 6.0 4.4786505909 7.1431642336 -0.0000000000 C 6.0 4.0062190940 4.5542396304 -0.0000000000 O 8.0 3.0424588402 11.3950477060 -0.0000000000 H 1.0 1.6440616093 -8.4281779052 0.0000000000 H 1.0 -6.4628628780 -7.7289792898 0.0000000000 H 1.0 -1.1527328525 -11.7540956436 0.0000000000 H 1.0 4.8188012687 -0.5669177963 -0.0000000000 H 1.0 -2.4188492643 4.8376985286 0.0000000000 H 1.0 -1.5684725698 9.2785545997 -0.0000000000 H 1.0 6.4061710984 7.8423628490 -0.0000000000 H 1.0 5.6502807033 3.3259177384 -0.0000000000 H 1.0 1.4739862704 12.3210134399 -0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4008926 * 2.4291768 * 2.7812587 * 2.4191941 * 2 C 1.4008926 * 0.0000000 1.4051334 * 2.4167954 * 2.8007142 * 3 C 2.4291768 * 1.4051334 * 0.0000000 1.4011781 * 2.4299794 * 4 C 2.7812587 * 2.4167954 * 1.4011781 * 0.0000000 1.3869751 * 5 C 2.4191941 * 2.8007142 * 2.4299794 * 1.3869751 * 0.0000000 6 C 1.4003571 * 2.4290945 * 2.8075078 * 2.4068236 * 1.3951702 * 7 O 4.1622710 3.6948613 2.4280033 * 1.3817742 * 2.3637259 * 8 O 2.4339269 * 1.3800362 * 2.3865666 * 3.6645600 4.1802512 9 C 1.4776332 * 2.4805040 * 3.7740297 4.2588261 3.7781080 10 O 2.3193534 * 3.5753182 4.7468411 4.9589112 4.1626074 11 C 2.5700195 * 2.8779333 * 4.2816936 5.1451336 4.9884366 12 C 3.9942584 4.3960892 5.7982756 6.6502707 6.4006250 13 C 2.7800180 * 2.3784449 * 3.6563643 4.7952164 5.0116863 14 C 4.5723189 5.3108945 6.7036110 7.3468701 6.8432741 15 C 5.9649392 6.6706072 8.0700558 8.7387470 8.2234421 16 C 6.7591272 7.2336229 8.6346106 9.4696568 9.1210581 17 C 6.4172658 6.6306712 7.9955613 8.9838132 8.8342628 18 C 5.1509708 5.2630789 6.6156783 7.6384095 7.5680381 19 O 8.1276073 8.6133907 10.0135558 10.8476080 10.4746408 20 H 3.4033072 2.1524405 * 1.0789810 * 2.1703686 * 3.4124771 21 H 3.4015438 3.8832976 3.4084601 2.1455302 * 1.0825895 * 22 H 4.5911328 3.8362742 2.4423349 * 1.9277189 * 3.1712773 23 H 3.8448017 3.2596012 4.3826248 5.6388740 5.9990833 24 H 4.2162780 5.1965854 6.5326641 6.9800287 6.2977536 25 H 6.5636880 7.4185241 8.7973689 9.3418307 8.6904373 26 H 7.3043549 7.3745576 8.6964418 9.7693910 9.7220008 27 H 5.2867476 5.1064861 6.3664904 7.5230645 7.6509477 28 H 8.3724429 8.9957379 10.4008125 11.1359777 10.6485163 6 C 7 O 8 O 9 C 10 O 1 C 1.4003571 * 4.1622710 2.4339269 * 1.4776332 * 2.3193534 * 2 C 2.4290945 * 3.6948613 1.3800362 * 2.4805040 * 3.5753182 3 C 2.8075078 * 2.4280033 * 2.3865666 * 3.7740297 4.7468411 4 C 2.4068236 * 1.3817742 * 3.6645600 4.2588261 4.9589112 5 C 1.3951702 * 2.3637259 * 4.1802512 3.7781080 4.1626074 6 C 0.0000000 3.6480269 3.7047267 2.5019992 * 2.7690432 * 7 O 3.6480269 0.0000000 4.8142393 5.6399025 6.3053707 8 O 3.7047267 4.8142393 0.0000000 2.8540848 * 4.0782594 9 C 2.5019992 * 5.6399025 2.8540848 * 0.0000000 1.2258874 * 10 O 2.7690432 * 6.3053707 4.0782594 1.2258874 * 0.0000000 11 C 3.8629005 6.4989615 2.4684003 * 1.5153877 * 2.4220652 * 12 C 5.1760313 8.0112920 3.8425122 2.6786004 * 3.0545867 13 C 4.1802512 6.0492809 1.3951702 * 2.4140630 * 3.5592836 14 C 5.4985907 8.7285279 5.0249080 3.1010482 2.8887541 * 15 C 6.8673503 10.1202866 6.2790525 4.4931170 4.1908591 16 C 7.8189513 10.8379380 6.5901897 5.3430328 5.2886671 17 C 7.6312843 10.3153963 5.7772052 5.1356110 5.4002315 18 C 6.4293157 8.9554453 4.3846209 3.9785047 4.4687470 19 O 9.1562984 12.2172215 7.9436264 6.6980744 6.5606250 20 H 3.8864508 2.7002592 * 2.5985573 * 4.6315548 5.6908435 21 H 2.1523243 * 2.5794573 * 5.2627464 4.6517201 4.8288819 22 H 4.3318010 0.9704638 * 4.7430475 6.0469579 6.8464955 23 H 5.2421847 6.8103598 1.9961212 * 3.4520863 4.5410241 24 H 4.9113746 8.3523949 5.1964796 2.7662249 * 2.1571277 * 25 H 7.3036019 10.7197248 7.1660589 5.0904813 4.5427084 26 H 8.5694924 11.0688979 6.3878009 6.0953261 6.4434928 27 H 6.6480147 8.7740185 4.0116455 4.3469184 5.0690926 28 H 9.2923409 12.5157381 8.4506213 6.9074163 6.5977572 11 C 12 C 13 C 14 C 15 C 1 C 2.5700195 * 3.9942584 2.7800180 * 4.5723189 5.9649392 2 C 2.8779333 * 4.3960892 2.3784449 * 5.3108945 6.6706072 3 C 4.2816936 5.7982756 3.6563643 6.7036110 8.0700558 4 C 5.1451336 6.6502707 4.7952164 7.3468701 8.7387470 5 C 4.9884366 6.4006250 5.0116863 6.8432741 8.2234421 6 C 3.8629005 5.1760313 4.1802512 5.4985907 6.8673503 7 O 6.4989615 8.0112920 6.0492809 8.7285279 10.1202866 8 O 2.4684003 * 3.8425122 1.3951702 * 5.0249080 6.2790525 9 C 1.5153877 * 2.6786004 * 2.4140630 * 3.1010482 4.4931170 10 O 2.4220652 * 3.0545867 3.5592836 2.8887541 * 4.1908591 11 C 0.0000000 1.5199013 * 1.3514807 * 2.5593163 * 3.8512985 12 C 1.5199013 * 0.0000000 2.5068307 * 1.4153445 * 2.4602845 * 13 C 1.3514807 * 2.5068307 * 0.0000000 3.7881130 4.9656822 14 C 2.5593163 * 1.4153445 * 3.7881130 0.0000000 1.3926234 * 15 C 3.8512985 2.4602845 * 4.9656822 1.3926234 * 0.0000000 16 C 4.3578435 2.8380451 * 5.2027781 2.4046829 * 1.3884164 * 17 C 3.8628099 2.4570307 * 4.3891229 2.7707400 * 2.4006666 * 18 C 2.5815693 * 1.4187318 * 2.9969651 * 2.4006666 * 2.7799640 * 19 O 5.7383796 4.2184950 6.5510991 3.6789808 2.4158021 * 20 H 4.8740640 6.3503858 3.9884834 7.3937947 8.7224996 21 H 5.9604111 7.3190710 6.0706672 7.6338719 8.9900501 22 H 6.7124139 8.2316584 6.0745370 9.0775437 10.4583938 23 H 2.1662179 * 2.8033195 * 1.0825895 * 4.2079211 5.1847854 24 H 2.7989284 * 2.1852460 * 4.1423785 1.0796759 * 2.1023083 * 25 H 4.7020208 3.4318071 5.9048539 2.1428252 * 1.0870603 * 26 H 4.7344060 3.4373973 5.0417160 3.8557619 3.3807248 27 H 2.8371993 * 2.1938551 * 2.7291757 * 3.4089588 3.8641946 28 H 6.1264019 4.6300432 7.0757120 3.8091075 2.4254690 * 16 C 17 C 18 C 19 O 20 H 1 C 6.7591272 6.4172658 5.1509708 8.1276073 3.4033072 2 C 7.2336229 6.6306712 5.2630789 8.6133907 2.1524405 * 3 C 8.6346106 7.9955613 6.6156783 10.0135558 1.0789810 * 4 C 9.4696568 8.9838132 7.6384095 10.8476080 2.1703686 * 5 C 9.1210581 8.8342628 7.5680381 10.4746408 3.4124771 6 C 7.8189513 7.6312843 6.4293157 9.1562984 3.8864508 7 O 10.8379380 10.3153963 8.9554453 12.2172215 2.7002592 * 8 O 6.5901897 5.7772052 4.3846209 7.9436264 2.5985573 * 9 C 5.3430328 5.1356110 3.9785047 6.6980744 4.6315548 10 O 5.2886671 5.4002315 4.4687470 6.5606250 5.6908435 11 C 4.3578435 3.8628099 2.5815693 * 5.7383796 4.8740640 12 C 2.8380451 * 2.4570307 * 1.4187318 * 4.2184950 6.3503858 13 C 5.2027781 4.3891229 2.9969651 * 6.5510991 3.9884834 14 C 2.4046829 * 2.7707400 * 2.4006666 * 3.6789808 7.3937947 15 C 1.3884164 * 2.4006666 * 2.7799640 * 2.4158021 * 8.7224996 16 C 0.0000000 1.3829317 * 2.4068444 * 1.3807969 * 9.1510710 17 C 1.3829317 * 0.0000000 1.3926234 * 2.3748895 * 8.3754164 18 C 2.4068444 * 1.3926234 * 0.0000000 3.6557489 6.9827931 19 O 1.3807969 * 2.3748895 * 3.6557489 0.0000000 10.5160687 20 H 9.1510710 8.3754164 6.9827931 10.5160687 0.0000000 21 H 9.9689769 9.7704145 8.5405855 11.3011194 4.3059261 22 H 11.0695483 10.4345771 9.0515082 12.4495341 2.2995652 * 23 H 5.1296491 4.0839687 2.7439023 * 6.3994140 4.4864240 24 H 3.3547578 3.8484932 3.4033072 4.5158609 7.3418594 25 H 2.1622673 * 3.3936558 3.8668463 2.6847719 * 9.5229670 26 H 2.1367733 * 1.0850346 * 2.1541820 * 2.5889766 * 8.9712039 27 H 3.3638222 2.1130073 * 1.0860018 * 4.4874603 6.5713621 28 H 1.9176027 * 3.1679173 4.3229272 0.9638465 * 10.9803688 21 H 22 H 23 H 24 H 25 H 1 C 3.4015438 4.5911328 3.8448017 4.2162780 6.5636880 2 C 3.8832976 3.8362742 3.2596012 5.1965854 7.4185241 3 C 3.4084601 2.4423349 * 4.3826248 6.5326641 8.7973689 4 C 2.1455302 * 1.9277189 * 5.6388740 6.9800287 9.3418307 5 C 1.0825895 * 3.1712773 5.9990833 6.2977536 8.6904373 6 C 2.1523243 * 4.3318010 5.2421847 4.9113746 7.3036019 7 O 2.5794573 * 0.9704638 * 6.8103598 8.3523949 10.7197248 8 O 5.2627464 4.7430475 1.9961212 * 5.1964796 7.1660589 9 C 4.6517201 6.0469579 3.4520863 2.7662249 * 5.0904813 10 O 4.8288819 6.8464955 4.5410241 2.1571277 * 4.5427084 11 C 5.9604111 6.7124139 2.1662179 * 2.7989284 * 4.7020208 12 C 7.3190710 8.2316584 2.8033195 * 2.1852460 * 3.4318071 13 C 6.0706672 6.0745370 1.0825895 * 4.1423785 5.9048539 14 C 7.6338719 9.0775437 4.2079211 1.0796759 * 2.1428252 * 15 C 8.9900501 10.4583938 5.1847854 2.1023083 * 1.0870603 * 16 C 9.9689769 11.0695483 5.1296491 3.3547578 2.1622673 * 17 C 9.7704145 10.4345771 4.0839687 3.8484932 3.3936558 18 C 8.5405855 9.0515082 2.7439023 * 3.4033072 3.8668463 19 O 11.3011194 12.4495341 6.3994140 4.5158609 2.6847719 * 20 H 4.3059261 2.2995652 * 4.4864240 7.3418594 9.5229670 21 H 0.0000000 3.5260459 7.0714214 6.9858500 9.3652603 22 H 3.5260459 0.0000000 6.7105886 8.8055267 11.1321741 23 H 7.0714214 6.7105886 0.0000000 4.7800105 6.2103543 24 H 6.9858500 8.8055267 4.7800105 0.0000000 2.3926972 * 25 H 9.3652603 11.1321741 6.2103543 2.3926972 * 0.0000000 26 H 10.6898877 11.1147155 4.5285870 4.9332545 4.2878899 27 H 8.6781680 8.7544503 2.1064662 * 4.3442951 4.9512524 28 H 11.4110517 12.8156038 7.0459421 4.4637652 2.2768838 * 26 H 27 H 28 H 1 C 7.3043549 5.2867476 8.3724429 2 C 7.3745576 5.1064861 8.9957379 3 C 8.6964418 6.3664904 10.4008125 4 C 9.7693910 7.5230645 11.1359777 5 C 9.7220008 7.6509477 10.6485163 6 C 8.5694924 6.6480147 9.2923409 7 O 11.0688979 8.7740185 12.5157381 8 O 6.3878009 4.0116455 8.4506213 9 C 6.0953261 4.3469184 6.9074163 10 O 6.4434928 5.0690926 6.5977572 11 C 4.7344060 2.8371993 * 6.1264019 12 C 3.4373973 2.1938551 * 4.6300432 13 C 5.0417160 2.7291757 * 7.0757120 14 C 3.8557619 3.4089588 3.8091075 15 C 3.3807248 3.8641946 2.4254690 * 16 C 2.1367733 * 3.3638222 1.9176027 * 17 C 1.0850346 * 2.1130073 * 3.1679173 18 C 2.1541820 * 1.0860018 * 4.3229272 19 O 2.5889766 * 4.4874603 0.9638465 * 20 H 8.9712039 6.5713621 10.9803688 21 H 10.6898877 8.6781680 11.4110517 22 H 11.1147155 8.7544503 12.8156038 23 H 4.5285870 2.1064662 * 7.0459421 24 H 4.9332545 4.3442951 4.4637652 25 H 4.2878899 4.9512524 2.2768838 * 26 H 0.0000000 2.4232416 * 3.5254787 27 H 2.4232416 * 0.0000000 5.2480187 28 H 3.5254787 5.2480187 0.0000000 * ... LESS THAN 3.000 TOTAL NUMBER OF BASIS SET SHELLS = 28 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 85 NUMBER OF ELECTRONS = 93 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 47 NUMBER OF OCCUPIED ORBITALS (BETA ) = 46 TOTAL NUMBER OF ATOMS = 28 THE NUCLEAR REPULSION ENERGY IS 1259.1997213396 THE PARAMETERS USED IN THIS CALCULATION ARE DESCRIBED IN: H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). O: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). THERE ARE 19 HEAVY AND 9 LIGHT ATOMS, YIELDING A TOTAL OF 18846 MOPAC 2E- INTEGRALS. $CONTRL OPTIONS --------------- SCFTYP=UHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 2 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 200 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 250000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 250000000 WORDS. TIMLIM= 2879.00 MINUTES, OR 2.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS or SOSCF will be reset if energy rises ORBITAL PRINTING OPTION: NPREO= 1 85 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS CS , NAXIS= 0, ORDER= 2 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A' = 66 A'' = 19 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 999 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 20 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 5.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0500000000 -1.6500000000 0.0000000000 C 6.0 0.1000000000 -2.4500000000 0.0000000000 C 6.0 -0.0200000000 -3.8500000000 0.0000000000 C 6.0 -1.3000000000 -4.4200000000 0.0000000000 C 6.0 -2.4400000000 -3.6300000000 0.0000000000 C 6.0 -2.3200000000 -2.2400000000 0.0000000000 O 8.0 -1.4800000000 -5.7900000000 0.0000000000 O 8.0 1.3700000000 -1.9100000000 -0.0000000000 C 6.0 -0.9000000000 -0.1800000000 0.0000000000 O 8.0 -1.9200000000 0.5000000000 0.0000000000 C 6.0 0.5000000000 0.4000000000 -0.0000000000 C 6.0 0.8000000000 1.8900000000 -0.0000000000 C 6.0 1.4900000000 -0.5200000000 -0.0000000000 C 6.0 -0.2400000000 2.8500000000 -0.0000000000 C 6.0 0.0100000000 4.2200000000 -0.0000000000 C 6.0 1.3200000000 4.6800000000 -0.0000000000 C 6.0 2.3700000000 3.7800000000 -0.0000000000 C 6.0 2.1200000000 2.4100000000 -0.0000000000 O 8.0 1.6100000000 6.0300000000 -0.0000000000 H 1.0 0.8700000000 -4.4600000000 0.0000000000 H 1.0 -3.4200000000 -4.0900000000 0.0000000000 H 1.0 -0.6100000000 -6.2200000000 0.0000000000 H 1.0 2.5500000000 -0.3000000000 -0.0000000000 H 1.0 -1.2800000000 2.5600000000 0.0000000000 H 1.0 -0.8300000000 4.9100000000 -0.0000000000 H 1.0 3.3900000000 4.1500000000 -0.0000000000 H 1.0 2.9900000000 1.7600000000 -0.0000000000 H 1.0 0.7800000000 6.5200000000 -0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0500000000 -1.6500000000 0.0000000000 C 6.0 0.1000000000 -2.4500000000 0.0000000000 C 6.0 -0.0200000000 -3.8500000000 0.0000000000 C 6.0 -1.3000000000 -4.4200000000 0.0000000000 C 6.0 -2.4400000000 -3.6300000000 0.0000000000 C 6.0 -2.3200000000 -2.2400000000 0.0000000000 O 8.0 -1.4800000000 -5.7900000000 0.0000000000 O 8.0 1.3700000000 -1.9100000000 -0.0000000000 C 6.0 -0.9000000000 -0.1800000000 0.0000000000 O 8.0 -1.9200000000 0.5000000000 0.0000000000 C 6.0 0.5000000000 0.4000000000 -0.0000000000 C 6.0 0.8000000000 1.8900000000 -0.0000000000 C 6.0 1.4900000000 -0.5200000000 -0.0000000000 C 6.0 -0.2400000000 2.8500000000 -0.0000000000 C 6.0 0.0100000000 4.2200000000 -0.0000000000 C 6.0 1.3200000000 4.6800000000 -0.0000000000 C 6.0 2.3700000000 3.7800000000 -0.0000000000 C 6.0 2.1200000000 2.4100000000 -0.0000000000 O 8.0 1.6100000000 6.0300000000 -0.0000000000 H 1.0 0.8700000000 -4.4600000000 0.0000000000 H 1.0 -3.4200000000 -4.0900000000 0.0000000000 H 1.0 -0.6100000000 -6.2200000000 0.0000000000 H 1.0 2.5500000000 -0.3000000000 -0.0000000000 H 1.0 -1.2800000000 2.5600000000 0.0000000000 H 1.0 -0.8300000000 4.9100000000 -0.0000000000 H 1.0 3.3900000000 4.1500000000 -0.0000000000 H 1.0 2.9900000000 1.7600000000 -0.0000000000 H 1.0 0.7800000000 6.5200000000 -0.0000000000 ******************** 1 ELECTRON INTEGRALS ******************** ************************** 1 AND 2 ELECTRON INTEGRALS ************************** MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 26156 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 60.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 60.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 47 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 1=A' 2=A' 3=A' 4=A' 5=A' 6=A' 7=A' 8=A' 9=A' 10=A' 11=A' 12=A' 13=A' 14=A' 15=A' 16=A' 17=A' 18=A' 19=A' 20=A' 21=A' 22=A'' 23=A' 24=A' 25=A'' 26=A' 27=A' 28=A'' 29=A' 30=A' 31=A'' 32=A' 33=A' 34=A' 35=A'' 36=A' 37=A' 38=A'' 39=A' 40=A' 41=A'' 42=A'' 43=A' 44=A'' 45=A'' 46=A'' 47=A' 48=A'' 49=A'' 50=A'' 51=A'' 52=A'' 53=A'' 54=A' 55=A' 56=A' 57=A'' SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 46 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 1=A' 2=A' 3=A' 4=A' 5=A' 6=A' 7=A' 8=A' 9=A' 10=A' 11=A' 12=A' 13=A' 14=A' 15=A' 16=A' 17=A' 18=A' 19=A' 20=A' 21=A' 22=A'' 23=A' 24=A' 25=A'' 26=A' 27=A' 28=A'' 29=A' 30=A' 31=A'' 32=A' 33=A' 34=A' 35=A'' 36=A' 37=A' 38=A'' 39=A' 40=A' 41=A'' 42=A'' 43=A' 44=A'' 45=A'' 46=A'' 47=A' 48=A'' 49=A'' 50=A'' 51=A'' 52=A'' 53=A'' 54=A' 55=A' 56=A' ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 71.43% --------------------------- U-PM3 SCF CALCULATION --------------------------- NUCLEAR ENERGY = 565.4622931073 MAXIT =200 NPUNCH= 2 MULT= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F DENSITY MATRIX CONV= 2.00E-05 MEMORY REQUIRED FOR UHF/ROHF ITERS= 92904 WORDS. NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 -112.6816148925 -112.6816148925 0.323910311 0.000000000 0 0 2 1 -113.3591405918 -0.6775256993 0.074870257 0.000000000 0 0 3 2 -113.4131275246 -0.0539869329 0.035943228 0.000000000 0 0 4 3 -113.4208181669 -0.0076906422 0.025468109 0.000000000 0 0 5 0 -113.4225649852 -0.0017468184 0.042220763 0.000000000 0 0 6 1 -113.4235337428 -0.0009687576 0.015534788 0.000000000 0 0 7 2 -113.4238140358 -0.0002802930 0.014086969 0.000000000 0 0 8 3 -113.4240459086 -0.0002318727 0.013004786 0.000000000 0 0 9 0 -113.4242606941 -0.0002147855 0.384717820 0.000000000 0 0 10 1 -113.4230459469 0.0012147473 0.030645751 0.000000000 0 0 11 2 -113.4244424344 -0.0013964876 0.022846690 0.000000000 0 0 12 3 -113.4251176166 -0.0006751822 0.017451136 0.000000000 0 0 13 0 -113.4255115147 -0.0003938981 0.088837148 0.000000000 0 0 14 1 -113.4264994257 -0.0009879110 0.004132592 0.000000000 0 0 15 2 -113.4265280329 -0.0000286072 0.002558090 0.000000000 0 0 16 3 -113.4265397372 -0.0000117042 0.002146393 0.000000000 0 0 17 0 -113.4265469625 -0.0000072253 0.005272366 0.000000000 0 0 18 1 -113.4265548655 -0.0000079030 0.002096259 0.000000000 0 0 19 2 -113.4265611660 -0.0000063005 0.001291400 0.000000000 0 0 20 0 -113.4265642429 -0.0000030769 0.004463629 0.000000000 0 0 21 1 -113.4265699228 -0.0000056799 0.000869032 0.000000000 0 0 22 2 -113.4265722283 -0.0000023055 0.000640553 0.000000000 0 0 23 0 -113.4265734443 -0.0000012160 0.001711881 0.000000000 0 0 24 1 -113.4265753952 -0.0000019509 0.000687998 0.000000000 0 0 25 2 -113.4265766379 -0.0000012427 0.000593573 0.000000000 0 0 26 0 -113.4265774433 -0.0000008054 0.002740127 0.000000000 0 0 27 1 -113.4265790436 -0.0000016003 0.001105378 0.000000000 0 0 28 2 -113.4265809014 -0.0000018578 0.000672702 0.000000000 0 0 29 0 -113.4265818721 -0.0000009707 0.003466089 0.000000000 0 0 30 1 -113.4265837362 -0.0000018641 0.001206780 0.000000000 0 0 31 2 -113.4265859183 -0.0000021821 0.000757830 0.000000000 0 0 32 0 -113.4265870913 -0.0000011730 0.004571802 0.000000000 0 0 33 1 -113.4265891712 -0.0000020799 0.001623777 0.000000000 0 0 34 2 -113.4265925202 -0.0000033490 0.000859240 0.000000000 0 0 35 0 -113.4265941771 -0.0000016568 0.005592073 0.000000000 0 0 36 1 -113.4265966841 -0.0000025070 0.001886552 0.000000000 0 0 37 2 -113.4266014311 -0.0000047470 0.001001748 0.000000000 0 0 38 0 -113.4266036985 -0.0000022674 0.006699003 0.000000000 0 0 39 1 -113.4266070243 -0.0000033258 0.002240019 0.000000000 0 0 40 2 -113.4266134127 -0.0000063883 0.001120547 0.000000000 0 0 41 0 -113.4266163925 -0.0000029798 0.007567628 0.000000000 0 0 42 1 -113.4266202026 -0.0000038101 0.002493254 0.000000000 0 0 43 2 -113.4266285946 -0.0000083920 0.001323771 0.000000000 0 0 44 0 -113.4266324517 -0.0000038570 0.008772029 0.000000000 0 0 45 1 -113.4266376679 -0.0000052162 0.002903188 0.000000000 0 0 46 2 -113.4266483109 -0.0000106431 0.001454165 0.000000000 0 0 47 0 -113.4266531466 -0.0000048357 0.009490287 0.000000000 0 0 48 1 -113.4266589387 -0.0000057921 0.003102685 0.000000000 0 0 49 2 -113.4266720498 -0.0000131111 0.001663681 0.000000000 0 0 50 0 -113.4266779772 -0.0000059275 0.010719455 0.000000000 0 0 51 1 -113.4266859002 -0.0000079230 0.003556326 0.000000000 0 0 52 2 -113.4267015923 -0.0000156920 0.001753856 0.000000000 0 0 53 0 -113.4267086092 -0.0000070169 0.011117868 0.000000000 0 0 54 1 -113.4267167229 -0.0000081136 0.003633711 0.000000000 0 0 55 2 -113.4267347944 -0.0000180715 0.001953898 0.000000000 0 0 56 0 -113.4267428504 -0.0000080560 0.012166333 0.000000000 0 0 57 1 -113.4267536182 -0.0000107677 0.004070732 0.000000000 0 0 58 2 -113.4267736496 -0.0000200314 0.001960146 0.000000000 0 0 59 0 -113.4267824413 -0.0000087918 0.011975687 0.000000000 0 0 60 1 -113.4267922164 -0.0000097750 0.003932587 0.000000000 0 0 61 2 -113.4268133418 -0.0000211255 0.002105936 0.000000000 0 0 62 0 -113.4268225743 -0.0000092324 0.012503534 0.000000000 0 0 63 1 -113.4268348193 -0.0000122451 0.004248493 0.000000000 0 0 64 2 -113.4268558321 -0.0000210128 0.001978611 0.000000000 0 0 65 0 -113.4268648210 -0.0000089889 0.011574320 0.000000000 0 0 66 1 -113.4268742651 -0.0000094441 0.003851369 0.000000000 0 0 67 2 -113.4268942111 -0.0000199460 0.002031812 0.000000000 0 0 68 0 -113.4269026814 -0.0000084703 0.011379347 0.000000000 0 0 69 1 -113.4269136190 -0.0000109377 0.003961667 0.000000000 0 0 70 2 -113.4269309697 -0.0000173507 0.001767343 0.000000000 0 0 71 0 -113.4269381470 -0.0000071773 0.009908806 0.000000000 0 0 72 1 -113.4269450340 -0.0000068870 0.003380586 0.000000000 0 0 73 2 -113.4269598741 -0.0000148401 0.001738510 0.000000000 0 0 74 0 -113.4269659362 -0.0000060621 0.009146418 0.000000000 0 0 75 1 -113.4269733067 -0.0000073705 0.003290525 0.000000000 0 0 76 2 -113.4269845289 -0.0000112222 0.001398269 0.000000000 0 0 77 0 -113.4269889773 -0.0000044484 0.007587787 0.000000000 0 0 78 1 -113.4269925737 -0.0000035964 0.002685543 0.000000000 0 0 79 2 -113.4270014440 -0.0000088702 0.001334723 0.000000000 0 0 80 0 -113.4270048855 -0.0000034416 0.006636158 0.000000000 0 0 81 1 -113.4270085658 -0.0000036802 0.002479931 0.000000000 0 0 82 2 -113.4270144895 -0.0000059237 0.001006693 0.000000000 0 0 83 0 -113.4270167068 -0.0000022173 0.005386047 0.000000000 0 0 84 1 -113.4270178158 -0.0000011090 0.001997174 0.000000000 0 0 85 2 -113.4270223873 -0.0000045715 0.000958127 0.000000000 0 0 86 0 -113.4270240351 -0.0000016478 0.004574155 0.000000000 0 0 87 1 -113.4270252448 -0.0000012097 0.001780928 0.000000000 0 0 88 2 -113.4270280634 -0.0000028186 0.000701566 0.000000000 0 0 89 0 -113.4270290260 -0.0000009626 0.003925825 0.000000000 0 0 90 1 -113.4270285019 0.0000005241 0.001551181 0.000000000 0 0 91 2 -113.4270310379 -0.0000025360 0.000726191 0.000000000 0 0 92 0 -113.4270318460 -0.0000008081 0.003827099 0.000000000 0 0 93 1 -113.4270310758 0.0000007702 0.001552223 0.000000000 0 0 94 2 -113.4270330820 -0.0000020062 0.000631275 0.000000000 0 0 95 3 -113.4270336618 -0.0000005798 0.000365319 0.000000000 0 0 96 0 -113.4270339086 -0.0000002468 0.000617520 0.000000000 0 0 97 1 -113.4270341804 -0.0000002718 0.000180568 0.000000000 0 0 98 2 -113.4270342274 -0.0000000470 0.000173560 0.000000000 0 0 99 3 -113.4270342681 -0.0000000407 0.000165264 0.000000000 0 0 100 4 -113.4270343059 -0.0000000378 0.000158219 0.000000000 0 0 101 5 -113.4270343414 -0.0000000355 0.000151819 0.000000000 0 0 102 6 -113.4270343747 -0.0000000333 0.000145907 0.000000000 0 0 103 7 -113.4270344060 -0.0000000313 0.000140363 0.000000000 0 0 104 8 -113.4270344354 -0.0000000294 0.000135121 0.000000000 0 0 105 9 -113.4270344630 -0.0000000276 0.000130137 0.000000000 0 0 106 10 -113.4270344890 -0.0000000260 0.000125383 0.000000000 0 0 107 11 -113.4270345134 -0.0000000244 0.000120838 0.000000000 0 0 108 12 -113.4270345364 -0.0000000230 0.000116488 0.000000000 0 0 109 13 -113.4270345580 -0.0000000216 0.000112321 0.000000000 0 0 110 14 -113.4270345783 -0.0000000203 0.000108326 0.000000000 0 0 111 15 -113.4270345974 -0.0000000191 0.000104630 0.000000000 0 0 112 16 -113.4270346153 -0.0000000179 0.000101279 0.000000000 0 0 113 17 -113.4270346321 -0.0000000169 0.000098041 0.000000000 0 0 114 18 -113.4270346480 -0.0000000158 0.000094912 0.000000000 0 0 115 19 -113.4270346629 -0.0000000149 0.000091886 0.000000000 0 0 116 20 -113.4270346769 -0.0000000140 0.000088961 0.000000000 0 0 117 21 -113.4270346900 -0.0000000132 0.000086133 0.000000000 0 0 118 22 -113.4270347024 -0.0000000124 0.000083398 0.000000000 0 0 119 23 -113.4270347140 -0.0000000116 0.000080752 0.000000000 0 0 120 24 -113.4270347249 -0.0000000109 0.000078193 0.000000000 0 0 121 25 -113.4270347352 -0.0000000103 0.000075717 0.000000000 0 0 122 26 -113.4270347448 -0.0000000096 0.000073322 0.000000000 0 0 123 27 -113.4270347539 -0.0000000091 0.000071005 0.000000000 0 0 124 28 -113.4270347624 -0.0000000085 0.000068762 0.000000000 0 0 125 29 -113.4270347704 -0.0000000080 0.000066592 0.000000000 0 0 126 30 -113.4270347779 -0.0000000075 0.000064492 0.000000000 0 0 127 31 -113.4270347850 -0.0000000071 0.000062460 0.000000000 0 0 128 32 -113.4270347916 -0.0000000066 0.000060493 0.000000000 0 0 129 33 -113.4270347979 -0.0000000062 0.000058589 0.000000000 0 0 130 34 -113.4270348037 -0.0000000059 0.000056745 0.000000000 0 0 131 35 -113.4270348092 -0.0000000055 0.000054961 0.000000000 0 0 132 36 -113.4270348144 -0.0000000052 0.000053234 0.000000000 0 0 133 37 -113.4270348192 -0.0000000049 0.000051562 0.000000000 0 0 134 38 -113.4270348238 -0.0000000046 0.000049943 0.000000000 0 0 135 39 -113.4270348281 -0.0000000043 0.000048375 0.000000000 0 0 136 40 -113.4270348321 -0.0000000040 0.000046858 0.000000000 0 0 137 41 -113.4270348359 -0.0000000038 0.000045388 0.000000000 0 0 138 42 -113.4270348395 -0.0000000036 0.000043965 0.000000000 0 0 139 43 -113.4270348428 -0.0000000033 0.000042587 0.000000000 0 0 140 44 -113.4270348459 -0.0000000031 0.000041253 0.000000000 0 0 141 45 -113.4270348489 -0.0000000029 0.000039960 0.000000000 0 0 142 46 -113.4270348516 -0.0000000028 0.000038709 0.000000000 0 0 143 47 -113.4270348542 -0.0000000026 0.000037497 0.000000000 0 0 144 48 -113.4270348567 -0.0000000024 0.000036323 0.000000000 0 0 145 49 -113.4270348590 -0.0000000023 0.000035186 0.000000000 0 0 146 50 -113.4270348611 -0.0000000021 0.000034085 0.000000000 0 0 147 51 -113.4270348631 -0.0000000020 0.000033019 0.000000000 0 0 148 52 -113.4270348650 -0.0000000019 0.000031986 0.000000000 0 0 149 53 -113.4270348668 -0.0000000018 0.000030985 0.000000000 0 0 150 54 -113.4270348685 -0.0000000017 0.000030016 0.000000000 0 0 151 55 -113.4270348701 -0.0000000016 0.000029078 0.000000000 0 0 152 56 -113.4270348715 -0.0000000015 0.000028168 0.000000000 0 0 153 57 -113.4270348729 -0.0000000014 0.000027288 0.000000000 0 0 154 58 -113.4270348742 -0.0000000013 0.000026435 0.000000000 0 0 155 59 -113.4270348754 -0.0000000012 0.000025608 0.000000000 0 0 156 60 -113.4270348766 -0.0000000011 0.000024808 0.000000000 0 0 157 61 -113.4270348777 -0.0000000011 0.000024032 0.000000000 0 0 158 62 -113.4270348787 -0.0000000010 0.000023281 0.000000000 0 0 159 63 -113.4270348796 -0.0000000009 0.000022554 0.000000000 0 0 160 64 -113.4270348805 -0.0000000009 0.000021849 0.000000000 0 0 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.8 SECONDS ( 0.0 SEC/ITER) FINAL U-PM3 ENERGY IS -113.4270348805 AFTER 160 ITERATIONS HEAT OF FORMATION IS -28.59220 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.423 -------------------- ----- ALPHA SET ----- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -1.5436 -1.4873 -1.4328 -1.3718 -1.3387 A' A' A' A' A' 1 C 1 S 0.304116 -0.099998 -0.057049 0.098363 0.174044 2 C 1 X 0.031282 -0.001291 -0.037509 -0.057831 -0.024359 3 C 1 Y -0.018997 0.038173 -0.053767 0.053949 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-0.148154 -0.121049 0.046651 82 H 25 S 0.015876 -0.042958 0.118333 0.129660 0.000926 83 H 26 S 0.001753 -0.036249 0.128679 0.131852 0.004680 84 H 27 S -0.017607 0.030671 -0.099661 -0.057495 -0.013330 85 H 28 S 0.040106 -0.015090 -0.044796 -0.185251 -0.001285 ...... END OF UHF CALCULATION ...... STEP CPU TIME = 1.15 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 98.36% ---------------------------------------------------------------- PROPERTY VALUES FOR THE UHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ------------- MOPAC CHARGES ------------- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.2275 4.2275 2 C 0.1200 3.8800 3 C -0.2159 4.2159 4 C 0.1342 3.8658 5 C -0.1668 4.1668 6 C 0.1059 3.8941 7 O -0.2249 6.2249 8 O -0.1037 6.1037 9 C 0.3764 3.6236 10 O -0.3212 6.3212 11 C -0.1547 4.1547 12 C -0.0318 4.0318 13 C 0.0381 3.9619 14 C -0.0592 4.0592 15 C -0.1867 4.1867 16 C 0.0936 3.9064 17 C -0.1350 4.1350 18 C -0.0746 4.0746 19 O -0.2326 6.2326 20 H 0.1282 0.8718 21 H 0.1376 0.8624 22 H 0.2039 0.7961 23 H 0.1306 0.8694 24 H 0.1370 0.8630 25 H 0.1127 0.8873 26 H 0.1192 0.8808 27 H 0.0974 0.9026 28 H 0.1998 0.8002 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (ANGS) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 2.154745 -1.845903 0.000000 2.837302 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 97.56% NSERCH= 0 ENERGY= -113.4270349 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0154809 -0.0230729 0.0000000 2 C 6.0 0.0033424 0.0015298 0.0000000 3 C 6.0 -0.0047653 -0.0091645 0.0000000 4 C 6.0 -0.0163135 0.0235074 0.0000000 5 C 6.0 0.0319293 -0.0318865 0.0000000 6 C 6.0 -0.0477027 0.0422824 0.0000000 7 O 8.0 -0.0149473 -0.0046834 0.0000000 8 O 8.0 0.0003681 -0.0215147 0.0000000 9 C 6.0 0.0095139 -0.0255223 0.0000000 10 O 8.0 -0.0129707 -0.0006465 0.0000000 11 C 6.0 0.0124439 -0.0201297 0.0000000 12 C 6.0 0.0054263 0.0147620 0.0000000 13 C 6.0 0.0016893 0.0219280 0.0000000 14 C 6.0 -0.0142950 0.0049090 0.0000000 15 C 6.0 0.0096189 0.0155178 0.0000000 16 C 6.0 0.0064642 -0.0283231 0.0000000 17 C 6.0 -0.0104805 0.0139250 0.0000000 18 C 6.0 0.0156128 0.0061591 0.0000000 19 O 8.0 0.0070709 0.0024615 0.0000000 20 H 1.0 -0.0095417 0.0073674 0.0000000 21 H 1.0 0.0092352 0.0025070 0.0000000 22 H 1.0 0.0179128 -0.0120778 0.0000000 23 H 1.0 -0.0088229 -0.0005256 0.0000000 24 H 1.0 0.0110164 0.0083026 0.0000000 25 H 1.0 0.0049080 -0.0041319 0.0000000 26 H 1.0 -0.0075752 -0.0012945 0.0000000 27 H 1.0 -0.0027408 0.0078960 0.0000000 28 H 1.0 -0.0118776 0.0099186 0.0000000 MAXIMUM GRADIENT = 0.0477027 RMS GRADIENT = 0.0129786 NSERCH: 0 E= -113.4270348805 GRAD. MAX= 0.0477027 R.M.S.= 0.0129786 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.703044 TRIM/QA LAMBDA FOR NON-TS MODES = -0.05761263 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0394431042 -1.6013473675 0.0000000000 C 6.0 0.0968385464 -2.4343238375 0.0000000000 C 6.0 -0.0017310149 -3.8352148486 0.0000000000 C 6.0 -1.2827300726 -4.4189703306 0.0000000000 C 6.0 -2.4654749810 -3.6425326460 0.0000000000 C 6.0 -2.2342329180 -2.2935779651 0.0000000000 O 8.0 -1.4740271119 -5.7752729592 0.0000000000 O 8.0 1.3625668173 -1.8827413268 0.0000000000 C 6.0 -0.9159988302 -0.1329222494 0.0000000000 O 8.0 -1.9326319113 0.5261988448 0.0000000000 C 6.0 0.4903205593 0.4107527394 0.0000000000 C 6.0 0.7897227911 1.8792226607 0.0000000000 C 6.0 1.4873195483 -0.5149620096 0.0000000000 C 6.0 -0.2426342904 2.8375780269 0.0000000000 C 6.0 -0.0018482633 4.2032668853 0.0000000000 C 6.0 1.3119134753 4.6813595998 0.0000000000 C 6.0 2.3706554760 3.7631682514 0.0000000000 C 6.0 2.1040968125 2.3952727770 0.0000000000 O 8.0 1.6200044882 6.0172755374 0.0000000000 H 1.0 0.8892323878 -4.4634695960 0.0000000000 H 1.0 -3.4482017162 -4.0993459256 0.0000000000 H 1.0 -0.6290798649 -6.2026595585 0.0000000000 H 1.0 2.5590792873 -0.3017745592 0.0000000000 H 1.0 -1.2960308234 2.5469970490 0.0000000000 H 1.0 -0.8368654080 4.9102751766 0.0000000000 H 1.0 3.3966141555 4.1378030276 0.0000000000 H 1.0 2.9801279286 1.7387410088 0.0000000000 H 1.0 0.8024380367 6.5012035948 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0394431042 -1.6013473675 0.0000000000 C 6.0 0.0968385464 -2.4343238375 0.0000000000 C 6.0 -0.0017310149 -3.8352148486 0.0000000000 C 6.0 -1.2827300726 -4.4189703306 0.0000000000 C 6.0 -2.4654749810 -3.6425326460 0.0000000000 C 6.0 -2.2342329180 -2.2935779651 0.0000000000 O 8.0 -1.4740271119 -5.7752729592 0.0000000000 O 8.0 1.3625668173 -1.8827413268 0.0000000000 C 6.0 -0.9159988302 -0.1329222494 0.0000000000 O 8.0 -1.9326319113 0.5261988448 0.0000000000 C 6.0 0.4903205593 0.4107527394 0.0000000000 C 6.0 0.7897227911 1.8792226607 0.0000000000 C 6.0 1.4873195483 -0.5149620096 0.0000000000 C 6.0 -0.2426342904 2.8375780269 0.0000000000 C 6.0 -0.0018482633 4.2032668853 0.0000000000 C 6.0 1.3119134753 4.6813595998 0.0000000000 C 6.0 2.3706554760 3.7631682514 0.0000000000 C 6.0 2.1040968125 2.3952727770 0.0000000000 O 8.0 1.6200044882 6.0172755374 0.0000000000 H 1.0 0.8892323878 -4.4634695960 0.0000000000 H 1.0 -3.4482017162 -4.0993459256 0.0000000000 H 1.0 -0.6290798649 -6.2026595585 0.0000000000 H 1.0 2.5590792873 -0.3017745592 0.0000000000 H 1.0 -1.2960308234 2.5469970490 0.0000000000 H 1.0 -0.8368654080 4.9102751766 0.0000000000 H 1.0 3.3966141555 4.1378030276 0.0000000000 H 1.0 2.9801279286 1.7387410088 0.0000000000 H 1.0 0.8024380367 6.5012035948 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4088952 * 2.4631302 * 2.8281067 * 2.4899808 * 2 C 1.4088952 * 0.0000000 1.4043545 * 2.4170294 * 2.8328818 * 3 C 2.4631302 * 1.4043545 * 0.0000000 1.4077390 * 2.4712670 * 4 C 2.8281067 * 2.4170294 * 1.4077390 * 0.0000000 1.4148290 * 5 C 2.4899808 * 2.8328818 * 2.4712670 * 1.4148290 * 0.0000000 6 C 1.3808352 * 2.3353166 * 2.7130627 * 2.3286585 * 1.3686313 * 7 O 4.1964888 3.6918234 2.4354633 * 1.3697268 * 2.3519248 * 8 O 2.4184363 * 1.3806923 * 2.3819029 * 3.6647037 4.2131662 9 C 1.4736047 * 2.5144162 * 3.8135097 4.3017090 3.8364360 10 O 2.3074313 * 3.5893516 4.7697283 4.9876919 4.2026473 11 C 2.5275925 * 2.8721575 * 4.2743836 5.1448939 5.0165576 12 C 3.9319481 4.3688410 5.7689856 6.6304069 6.4098435 13 C 2.7504114 * 2.3701028 * 3.6388666 4.7869046 5.0404645 14 C 4.5098739 5.2828204 6.6771400 7.3307089 6.8507558 15 C 5.8966219 6.6383243 8.0384817 8.7168591 8.2235045 16 C 6.7082997 7.2186812 8.6172909 9.4629900 9.1408887 17 C 6.3566343 6.6014507 7.9601284 8.9607264 8.8449174 18 C 5.0847631 5.2301137 6.5767383 7.6095010 7.5720592 19 O 8.0694533 8.5877568 9.9850685 10.8324095 10.4882332 20 H 3.4513089 2.1783757 * 1.0901926 * 2.1724183 * 3.4536935 21 H 3.4701750 3.9165813 3.4565771 2.1889329 * 1.0837113 * 22 H 4.6195749 3.8376180 2.4491552 * 1.8996857 * 3.1506502 23 H 3.8259970 3.2573603 4.3638228 5.6312343 6.0338056 24 H 4.1562722 5.1723924 6.5121303 6.9659801 6.2990378 25 H 6.5147729 7.4037111 8.7852743 9.3398938 8.7064856 26 H 7.2537198 7.3540037 8.6670505 9.7526731 9.7415457 27 H 5.2261976 5.0722606 6.3214292 7.4892835 7.6558930 28 H 8.3092634 8.9633432 10.3676533 11.1174693 10.6571403 6 C 7 O 8 O 9 C 10 O 1 C 1.3808352 * 4.1964888 2.4184363 * 1.4736047 * 2.3074313 * 2 C 2.3353166 * 3.6918234 1.3806923 * 2.5144162 * 3.5893516 3 C 2.7130627 * 2.4354633 * 2.3819029 * 3.8135097 4.7697283 4 C 2.3286585 * 1.3697268 * 3.6647037 4.3017090 4.9876919 5 C 1.3686313 * 2.3519248 * 4.2131662 3.8364360 4.2026473 6 C 0.0000000 3.5637218 3.6201872 2.5310421 * 2.8358604 * 7 O 3.5637218 0.0000000 4.8164372 5.6698780 6.3181378 8 O 3.6201872 4.8164372 0.0000000 2.8729302 * 4.0818289 9 C 2.5310421 * 5.6698780 2.8729302 * 0.0000000 1.2116037 * 10 O 2.8358604 * 6.3181378 4.0818289 1.2116037 * 0.0000000 11 C 3.8388275 6.4904218 2.4537580 * 1.5077522 * 2.4257012 * 12 C 5.1533070 7.9822219 3.8053283 2.6378426 * 3.0400475 13 C 4.1247336 6.0365922 1.3734568 * 2.4334941 * 3.5749243 14 C 5.5041100 8.7004328 4.9857883 3.0458647 2.8633138 * 15 C 6.8696823 10.0865538 6.2370766 4.4315017 4.1531620 16 C 7.8246347 10.8213968 6.5642964 5.3048000 5.2718532 17 C 7.6084934 10.2841356 5.7352016 5.0972167 5.3848169 18 C 6.3879908 8.9196854 4.3418051 3.9386226 4.4484397 19 O 9.1610825 12.1916870 7.9042103 6.6525368 6.5401184 20 H 3.8032177 2.7029287 * 2.6237766 * 4.6917481 5.7323389 21 H 2.1758948 * 2.5896133 * 5.2968698 4.7058016 4.8675062 22 H 4.2258059 0.9468871 * 4.7569265 6.0765149 6.8539611 23 H 5.1906765 6.7989067 1.9826997 * 3.4791779 4.5673854 24 H 4.9306581 8.3241733 5.1663066 2.7067308 * 2.1186992 * 25 H 7.3381289 10.7045277 7.1402084 5.0438182 4.5189412 26 H 8.5480466 11.0450089 6.3548645 6.0694090 6.4377440 27 H 6.5915973 8.7349816 3.9663129 4.3223752 5.0601846 28 H 9.3042761 12.4857587 8.4026351 6.8530760 6.5712472 11 C 12 C 13 C 14 C 15 C 1 C 2.5275925 * 3.9319481 2.7504114 * 4.5098739 5.8966219 2 C 2.8721575 * 4.3688410 2.3701028 * 5.2828204 6.6383243 3 C 4.2743836 5.7689856 3.6388666 6.6771400 8.0384817 4 C 5.1448939 6.6304069 4.7869046 7.3307089 8.7168591 5 C 5.0165576 6.4098435 5.0404645 6.8507558 8.2235045 6 C 3.8388275 5.1533070 4.1247336 5.5041100 6.8696823 7 O 6.4904218 7.9822219 6.0365922 8.7004328 10.0865538 8 O 2.4537580 * 3.8053283 1.3734568 * 4.9857883 6.2370766 9 C 1.5077522 * 2.6378426 * 2.4334941 * 3.0458647 4.4315017 10 O 2.4257012 * 3.0400475 3.5749243 2.8633138 * 4.1531620 11 C 0.0000000 1.4986813 * 1.3604980 * 2.5350944 * 3.8243161 12 C 1.4986813 * 0.0000000 2.4937445 * 1.4086185 * 2.4551510 * 13 C 1.3604980 * 2.4937445 * 0.0000000 3.7725674 4.9476565 14 C 2.5350944 * 1.4086185 * 3.7725674 0.0000000 1.3867530 * 15 C 3.8243161 2.4551510 * 4.9476565 1.3867530 * 0.0000000 16 C 4.3489192 2.8503780 * 5.1992813 2.4116694 * 1.3980496 * 17 C 3.8437416 2.4593900 * 4.3683728 2.7723637 * 2.4129776 * 18 C 2.5578494 * 1.4120506 * 2.9748749 * 2.3880496 * 2.7755805 * 19 O 5.7192031 4.2205271 6.5335850 3.6850915 2.4333174 * 20 H 4.8905188 6.3434728 3.9935473 7.3882622 8.7124248 21 H 5.9877331 7.3282526 6.0997687 7.6417653 8.9894789 22 H 6.7074794 8.2054751 6.0686942 9.0484936 10.4248129 23 H 2.1880260 * 2.8084464 * 1.0927570 * 4.2077469 5.1820602 24 H 2.7847066 * 2.1900436 * 4.1379503 1.0927404 * 2.1019368 * 25 H 4.6911752 3.4399227 5.9021212 2.1561967 * 1.0941272 * 26 H 4.7262508 3.4492126 5.0292771 3.8645458 3.3990929 27 H 2.8218245 * 2.1949054 * 2.7032673 * 3.4049433 3.8686005 28 H 6.0984432 4.6219984 7.0495136 3.8097675 2.4346231 * 16 C 17 C 18 C 19 O 20 H 1 C 6.7082997 6.3566343 5.0847631 8.0694533 3.4513089 2 C 7.2186812 6.6014507 5.2301137 8.5877568 2.1783757 * 3 C 8.6172909 7.9601284 6.5767383 9.9850685 1.0901926 * 4 C 9.4629900 8.9607264 7.6095010 10.8324095 2.1724183 * 5 C 9.1408887 8.8449174 7.5720592 10.4882332 3.4536935 6 C 7.8246347 7.6084934 6.3879908 9.1610825 3.8032177 7 O 10.8213968 10.2841356 8.9196854 12.1916870 2.7029287 * 8 O 6.5642964 5.7352016 4.3418051 7.9042103 2.6237766 * 9 C 5.3048000 5.0972167 3.9386226 6.6525368 4.6917481 10 O 5.2718532 5.3848169 4.4484397 6.5401184 5.7323389 11 C 4.3489192 3.8437416 2.5578494 * 5.7192031 4.8905188 12 C 2.8503780 * 2.4593900 * 1.4120506 * 4.2205271 6.3434728 13 C 5.1992813 4.3683728 2.9748749 * 6.5335850 3.9935473 14 C 2.4116694 * 2.7723637 * 2.3880496 * 3.6850915 7.3882622 15 C 1.3980496 * 2.4129776 * 2.7755805 * 2.4333174 * 8.7124248 16 C 0.0000000 1.4014314 * 2.4194519 * 1.3709819 * 9.1545923 17 C 1.4014314 * 0.0000000 1.3936253 * 2.3758107 * 8.3589583 18 C 2.4194519 * 1.3936253 * 0.0000000 3.6542098 6.9655038 19 O 1.3709819 * 2.3758107 * 3.6542098 0.0000000 10.5061909 20 H 9.1545923 8.3589583 6.9655038 10.5061909 0.0000000 21 H 9.9879671 9.7815248 8.5444772 11.3151555 4.3526912 22 H 11.0557373 10.4075038 9.0219009 12.4251839 2.3086909 * 23 H 5.1368325 4.0693075 2.7351551 * 6.3884470 4.4842050 24 H 3.3699966 3.8631154 3.4035112 4.5327800 7.3431613 25 H 2.1609380 * 3.4064710 3.8696894 2.6947466 * 9.5313433 26 H 2.1543980 * 1.0922190 * 2.1695651 * 2.5862635 * 8.9592887 27 H 3.3825942 2.1141812 * 1.0947440 * 4.4895204 6.5451708 28 H 1.8898141 * 3.1553357 4.3073174 0.9500533 * 10.9650167 21 H 22 H 23 H 24 H 25 H 1 C 3.4701750 4.6195749 3.8259970 4.1562722 6.5147729 2 C 3.9165813 3.8376180 3.2573603 5.1723924 7.4037111 3 C 3.4565771 2.4491552 * 4.3638228 6.5121303 8.7852743 4 C 2.1889329 * 1.8996857 * 5.6312343 6.9659801 9.3398938 5 C 1.0837113 * 3.1506502 6.0338056 6.2990378 8.7064856 6 C 2.1758948 * 4.2258059 5.1906765 4.9306581 7.3381289 7 O 2.5896133 * 0.9468871 * 6.7989067 8.3241733 10.7045277 8 O 5.2968698 4.7569265 1.9826997 * 5.1663066 7.1402084 9 C 4.7058016 6.0765149 3.4791779 2.7067308 * 5.0438182 10 O 4.8675062 6.8539611 4.5673854 2.1186992 * 4.5189412 11 C 5.9877331 6.7074794 2.1880260 * 2.7847066 * 4.6911752 12 C 7.3282526 8.2054751 2.8084464 * 2.1900436 * 3.4399227 13 C 6.0997687 6.0686942 1.0927570 * 4.1379503 5.9021212 14 C 7.6417653 9.0484936 4.2077469 1.0927404 * 2.1561967 * 15 C 8.9894789 10.4248129 5.1820602 2.1019368 * 1.0941272 * 16 C 9.9879671 11.0557373 5.1368325 3.3699966 2.1609380 * 17 C 9.7815248 10.4075038 4.0693075 3.8631154 3.4064710 18 C 8.5444772 9.0219009 2.7351551 * 3.4035112 3.8696894 19 O 11.3151555 12.4251839 6.3884470 4.5327800 2.6947466 * 20 H 4.3526912 2.3086909 * 4.4842050 7.3431613 9.5313433 21 H 0.0000000 3.5172967 7.1069665 6.9861087 9.3804237 22 H 3.5172967 0.0000000 6.7070711 8.7750393 11.1148771 23 H 7.1069665 6.7070711 0.0000000 4.7934720 6.2207638 24 H 6.9861087 8.7750393 4.7934720 0.0000000 2.4074710 * 25 H 9.3804237 11.1148771 6.2207638 2.4074710 * 0.0000000 26 H 10.7099079 11.0964579 4.5178882 4.9549552 4.3033780 27 H 8.6837020 8.7230857 2.0835032 * 4.3518745 4.9626673 28 H 11.4210152 12.7842631 7.0261156 4.4765300 2.2843750 * 26 H 27 H 28 H 1 C 7.2537198 5.2261976 8.3092634 2 C 7.3540037 5.0722606 8.9633432 3 C 8.6670505 6.3214292 10.3676533 4 C 9.7526731 7.4892835 11.1174693 5 C 9.7415457 7.6558930 10.6571403 6 C 8.5480466 6.5915973 9.3042761 7 O 11.0450089 8.7349816 12.4857587 8 O 6.3548645 3.9663129 8.4026351 9 C 6.0694090 4.3223752 6.8530760 10 O 6.4377440 5.0601846 6.5712472 11 C 4.7262508 2.8218245 * 6.0984432 12 C 3.4492126 2.1949054 * 4.6219984 13 C 5.0292771 2.7032673 * 7.0495136 14 C 3.8645458 3.4049433 3.8097675 15 C 3.3990929 3.8686005 2.4346231 * 16 C 2.1543980 * 3.3825942 1.8898141 * 17 C 1.0922190 * 2.1141812 * 3.1553357 18 C 2.1695651 * 1.0947440 * 4.3073174 19 O 2.5862635 * 4.4895204 0.9500533 * 20 H 8.9592887 6.5451708 10.9650167 21 H 10.7099079 8.6837020 11.4210152 22 H 11.0964579 8.7230857 12.7842631 23 H 4.5178882 2.0835032 * 7.0261156 24 H 4.9549552 4.3518745 4.4765300 25 H 4.3033780 4.9626673 2.2843750 * 26 H 0.0000000 2.4349455 * 3.5093321 27 H 2.4349455 * 0.0000000 5.2367340 28 H 3.5093321 5.2367340 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 26156 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 98.39% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 98.39% --------------------------- U-PM3 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 1.00E-04 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 -113.4333445912 -113.4333445912 0.029023716 0.000000000 0 0 2 1 -113.4398596228 -0.0065150316 0.013009404 0.000000000 0 0 3 2 -113.4408388181 -0.0009791952 0.007567987 0.000000000 0 0 4 3 -113.4410547120 -0.0002158940 0.004649274 0.000000000 0 0 5 0 -113.4411174647 -0.0000627526 0.008390235 0.000000000 0 0 6 1 -113.4411575881 -0.0000401235 0.001526727 0.000000000 0 0 7 2 -113.4411597278 -0.0000021396 0.001450067 0.000000000 0 0 8 3 -113.4411615342 -0.0000018064 0.001375891 0.000000000 0 0 9 0 -113.4411631651 -0.0000016309 0.029503397 0.000000000 0 0 10 1 -113.4411804073 -0.0000172422 0.000481622 0.000000000 0 0 11 2 -113.4411810623 -0.0000006550 0.000368455 0.000000000 0 0 12 3 -113.4411814199 -0.0000003575 0.000323295 0.000000000 0 0 13 4 -113.4411816605 -0.0000002406 0.000295344 0.000000000 0 0 14 0 -113.4411818435 -0.0000001830 0.003546724 0.000000000 0 0 15 1 -113.4411828421 -0.0000009986 0.000126075 0.000000000 0 0 16 2 -113.4411828647 -0.0000000226 0.000094900 0.000000000 0 0 17 3 -113.4411828776 -0.0000000129 0.000082964 0.000000000 0 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL U-PM3 ENERGY IS -113.4411828776 AFTER 17 ITERATIONS HEAT OF FORMATION IS -37.47046 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.477 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.13 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 97.12% NSERCH= 1 ENERGY= -113.4411829 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0005854 0.0089562 0.0000000 2 C 6.0 -0.0057178 -0.0117313 0.0000000 3 C 6.0 0.0038958 -0.0012143 0.0000000 4 C 6.0 -0.0001427 0.0116974 0.0000000 5 C 6.0 -0.0094765 -0.0078289 0.0000000 6 C 6.0 0.0001577 0.0030311 0.0000000 7 O 8.0 0.0014350 -0.0070476 0.0000000 8 O 8.0 -0.0034149 -0.0050196 0.0000000 9 C 6.0 -0.0094990 -0.0030133 0.0000000 10 O 8.0 0.0064346 -0.0165242 0.0000000 11 C 6.0 0.0067748 -0.0150079 0.0000000 12 C 6.0 0.0032332 0.0118172 0.0000000 13 C 6.0 0.0026429 0.0059285 0.0000000 14 C 6.0 0.0017664 0.0045321 0.0000000 15 C 6.0 0.0009930 -0.0008474 0.0000000 16 C 6.0 -0.0015495 -0.0018084 0.0000000 17 C 6.0 0.0014731 0.0019668 0.0000000 18 C 6.0 0.0006984 0.0031502 0.0000000 19 O 8.0 -0.0012801 0.0045716 0.0000000 20 H 1.0 -0.0043978 0.0008783 0.0000000 21 H 1.0 0.0070829 0.0000518 0.0000000 22 H 1.0 -0.0023742 -0.0000291 0.0000000 23 H 1.0 -0.0023404 -0.0007840 0.0000000 24 H 1.0 0.0036742 0.0070747 0.0000000 25 H 1.0 0.0026049 0.0001920 0.0000000 26 H 1.0 -0.0029586 0.0011364 0.0000000 27 H 1.0 0.0015874 0.0051727 0.0000000 28 H 1.0 -0.0007176 0.0006990 0.0000000 MAXIMUM GRADIENT = 0.0165242 RMS GRADIENT = 0.0046203 NSERCH: 1 E= -113.4411828776 GRAD. MAX= 0.0165242 R.M.S.= 0.0046203 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0141479971 PREDICTED ENERGY CHANGE WAS -0.0155331724 RATIO= 0.911 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.581742 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00174083 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0457554505 -1.5794077898 0.0000000000 C 6.0 0.1054395233 -2.3902914939 0.0000000000 C 6.0 0.0211574645 -3.7968002252 0.0000000000 C 6.0 -1.2473962206 -4.4136993662 0.0000000000 C 6.0 -2.4359132189 -3.6365295556 0.0000000000 C 6.0 -2.2215079919 -2.2959680606 0.0000000000 O 8.0 -1.4259412506 -5.7596547344 0.0000000000 O 8.0 1.3727688312 -1.8479806317 0.0000000000 C 6.0 -0.9616430562 -0.1031796458 0.0000000000 O 8.0 -1.9723616995 0.5779400930 0.0000000000 C 6.0 0.4411158668 0.4279446985 0.0000000000 C 6.0 0.7464500743 1.8723986912 0.0000000000 C 6.0 1.4538471636 -0.4887313600 0.0000000000 C 6.0 -0.2803438913 2.8338100358 0.0000000000 C 6.0 -0.0109541615 4.1950513733 0.0000000000 C 6.0 1.3168710352 4.6437230232 0.0000000000 C 6.0 2.3675479609 3.7111669709 0.0000000000 C 6.0 2.0734705780 2.3504931294 0.0000000000 O 8.0 1.6702698980 5.9640684740 0.0000000000 H 1.0 0.9322437372 -4.4105731155 0.0000000000 H 1.0 -3.4389499014 -4.0748760497 0.0000000000 H 1.0 -0.5723312730 -6.1714768648 0.0000000000 H 1.0 2.5356524899 -0.2931728980 0.0000000000 H 1.0 -1.3368552960 2.5341479007 0.0000000000 H 1.0 -0.8418670657 4.9113841137 0.0000000000 H 1.0 3.4114844062 4.0496392628 0.0000000000 H 1.0 2.9366423703 1.6722807050 0.0000000000 H 1.0 0.8668590773 6.4682933197 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0457554505 -1.5794077898 0.0000000000 C 6.0 0.1054395233 -2.3902914939 0.0000000000 C 6.0 0.0211574645 -3.7968002252 0.0000000000 C 6.0 -1.2473962206 -4.4136993662 0.0000000000 C 6.0 -2.4359132189 -3.6365295556 0.0000000000 C 6.0 -2.2215079919 -2.2959680606 0.0000000000 O 8.0 -1.4259412506 -5.7596547344 0.0000000000 O 8.0 1.3727688312 -1.8479806317 0.0000000000 C 6.0 -0.9616430562 -0.1031796458 0.0000000000 O 8.0 -1.9723616995 0.5779400930 0.0000000000 C 6.0 0.4411158668 0.4279446985 0.0000000000 C 6.0 0.7464500743 1.8723986912 0.0000000000 C 6.0 1.4538471636 -0.4887313600 0.0000000000 C 6.0 -0.2803438913 2.8338100358 0.0000000000 C 6.0 -0.0109541615 4.1950513733 0.0000000000 C 6.0 1.3168710352 4.6437230232 0.0000000000 C 6.0 2.3675479609 3.7111669709 0.0000000000 C 6.0 2.0734705780 2.3504931294 0.0000000000 O 8.0 1.6702698980 5.9640684740 0.0000000000 H 1.0 0.9322437372 -4.4105731155 0.0000000000 H 1.0 -3.4389499014 -4.0748760497 0.0000000000 H 1.0 -0.5723312730 -6.1714768648 0.0000000000 H 1.0 2.5356524899 -0.2931728980 0.0000000000 H 1.0 -1.3368552960 2.5341479007 0.0000000000 H 1.0 -0.8418670657 4.9113841137 0.0000000000 H 1.0 3.4114844062 4.0496392628 0.0000000000 H 1.0 2.9366423703 1.6722807050 0.0000000000 H 1.0 0.8668590773 6.4682933197 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4081130 * 2.4607179 * 2.8414552 * 2.4827985 * 2 C 1.4081130 * 0.0000000 1.4090317 * 2.4339975 * 2.8304740 * 3 C 2.4607179 * 1.4090317 * 0.0000000 1.4106002 * 2.4622922 * 4 C 2.8414552 * 2.4339975 * 1.4106002 * 0.0000000 1.4200583 * 5 C 2.4827985 * 2.8304740 * 2.4622922 * 1.4200583 * 0.0000000 6 C 1.3768997 * 2.3288584 * 2.6985265 * 2.3310254 * 1.3575989 * 7 O 4.1974999 3.7010452 2.4386251 * 1.3577460 * 2.3511070 * 8 O 2.4333909 * 1.3784864 * 2.3716558 * 3.6671757 4.2077270 9 C 1.4786225 * 2.5237959 * 3.8221368 4.3199809 3.8285812 10 O 2.3479244 * 3.6232108 4.8075432 5.0440103 4.2398861 11 C 2.4980493 * 2.8381568 * 4.2455665 5.1276301 4.9796835 12 C 3.8893404 4.3106174 5.7154060 6.5947291 6.3620536 13 C 2.7271942 * 2.3311229 * 3.6049854 4.7646710 5.0038854 14 C 4.4791011 5.2383266 6.6374615 7.3117428 6.8199541 15 C 5.8664463 6.5863714 7.9919161 8.6970902 8.1984197 16 C 6.6565277 7.1375715 8.5393973 9.4134142 9.0909830 17 C 6.2960957 6.5072982 7.8660740 8.8927653 8.7784898 18 C 5.0173392 5.1330483 6.4808336 7.5354135 7.4952640 19 O 8.0175325 8.4996485 9.8991984 10.7801132 10.4418496 20 H 3.4536905 2.1829208 * 1.0985424 * 2.1796422 * 3.4559550 21 H 3.4575629 3.9243498 3.4712633 2.2175908 * 1.0946370 * 22 H 4.6164087 3.8414497 2.4477169 * 1.8829483 * 3.1462510 23 H 3.8053755 3.2099597 4.3125503 5.5937640 5.9912018 24 H 4.1238428 5.1313076 6.4749597 6.9484232 6.2677898 25 H 6.4939934 7.3628701 8.7508449 9.3338971 8.6952752 26 H 7.1800528 7.2389668 8.5475686 9.6609145 9.6576006 27 H 5.1413005 4.9517878 6.1976527 7.3854812 7.5530007 28 H 8.2718551 8.8912476 10.2998717 11.0854788 10.6308866 6 C 7 O 8 O 9 C 10 O 1 C 1.3768997 * 4.1974999 2.4333909 * 1.4786225 * 2.3479244 * 2 C 2.3288584 * 3.7010452 1.3784864 * 2.5237959 * 3.6232108 3 C 2.6985265 * 2.4386251 * 2.3716558 * 3.8221368 4.8075432 4 C 2.3310254 * 1.3577460 * 3.6671757 4.3199809 5.0440103 5 C 1.3575989 * 2.3511070 * 4.2077270 3.8285812 4.2398861 6 C 0.0000000 3.5538784 3.6220876 2.5289485 * 2.8846875 * 7 O 3.5538784 0.0000000 4.8097788 5.6754985 6.3611071 8 O 3.6220876 4.8097788 0.0000000 2.9144141 * 4.1321894 9 C 2.5289485 * 5.6754985 2.9144141 * 0.0000000 1.2188012 * 10 O 2.8846875 * 6.3611071 4.1321894 1.2188012 * 0.0000000 11 C 3.8091031 6.4631485 2.4592302 * 1.4999419 * 2.4181341 * 12 C 5.1170359 7.9352078 3.7727308 2.6116072 * 3.0112390 13 C 4.0956489 6.0063146 1.3616653 * 2.4460669 * 3.5884112 14 C 5.4847736 8.6694885 4.9650726 3.0149754 2.8199066 * 15 C 6.8571045 10.0547681 6.1994294 4.4021130 4.1146827 16 C 7.7897008 10.7588702 6.4919443 5.2654260 5.2296886 17 C 7.5594382 10.2023048 5.6474514 5.0628799 5.3527494 18 C 6.3274357 8.8329147 4.2565438 3.9028739 4.4170922 19 O 9.1309440 12.1256839 7.8177118 6.6135063 6.5022415 20 H 3.7970652 2.7168102 * 2.6001813 * 4.7053635 5.7725208 21 H 2.1556156 * 2.6250111 * 5.3020468 4.6809637 4.8784812 22 H 4.2118111 0.9477592 * 4.7408896 6.0807725 6.8930918 23 H 5.1615661 6.7510480 1.9415781 * 3.5024525 4.5914083 24 H 4.9104613 8.2942811 5.1521950 2.6638845 * 2.0568465 * 25 H 7.3382106 10.6870114 7.1129195 5.0159940 4.4784769 26 H 8.4851244 10.9372271 6.2400546 6.0307668 6.4061294 27 H 6.5079577 8.6177607 3.8520047 4.2835603 5.0295032 28 H 9.2924856 12.4410469 8.3316479 6.8211199 6.5389170 11 C 12 C 13 C 14 C 15 C 1 C 2.4980493 * 3.8893404 2.7271942 * 4.4791011 5.8664463 2 C 2.8381568 * 4.3106174 2.3311229 * 5.2383266 6.5863714 3 C 4.2455665 5.7154060 3.6049854 6.6374615 7.9919161 4 C 5.1276301 6.5947291 4.7646710 7.3117428 8.6970902 5 C 4.9796835 6.3620536 5.0038854 6.8199541 8.1984197 6 C 3.8091031 5.1170359 4.0956489 5.4847736 6.8571045 7 O 6.4631485 7.9352078 6.0063146 8.6694885 10.0547681 8 O 2.4592302 * 3.7727308 1.3616653 * 4.9650726 6.1994294 9 C 1.4999419 * 2.6116072 * 2.4460669 * 3.0149754 4.4021130 10 O 2.4181341 * 3.0112390 3.5884112 2.8199066 * 4.1146827 11 C 0.0000000 1.4763727 * 1.3659867 * 2.5117110 * 3.7941349 12 C 1.4763727 * 0.0000000 2.4648216 * 1.4066334 * 2.4430261 * 13 C 1.3659867 * 2.4648216 * 0.0000000 3.7478927 4.9074906 14 C 2.5117110 * 1.4066334 * 3.7478927 0.0000000 1.3876415 * 15 C 3.7941349 2.4430261 * 4.9074906 1.3876415 * 0.0000000 16 C 4.3057791 2.8294202 * 5.1342819 2.4138932 * 1.4015798 * 17 C 3.8066638 2.4513317 * 4.2981386 2.7894599 * 2.4272240 * 18 C 2.5220576 * 1.4105168 * 2.9060504 * 2.4029228 * 2.7833831 * 19 O 5.6709334 4.1946638 6.4564282 3.6882804 2.4404786 * 20 H 4.8633796 6.2857183 3.9563762 7.3451655 8.6571586 21 H 5.9439301 7.2723896 6.0662919 7.5964949 8.9522542 22 H 6.6767837 8.1512648 6.0331580 9.0100194 10.3817172 23 H 2.2151962 * 2.8090827 * 1.0993388 * 4.2080706 5.1603646 24 H 2.7563152 * 2.1858804 * 4.1141001 1.0981866 * 2.1252327 * 25 H 4.6633973 3.4290208 5.8678404 2.1521204 * 1.0970637 * 26 H 4.6839898 3.4413347 4.9425855 3.8868801 3.4255263 27 H 2.7885524 * 2.1993157 * 2.6208119 * 3.4202560 3.8797806 28 H 6.0553339 4.5974717 6.9817439 3.8112391 2.4368391 * 16 C 17 C 18 C 19 O 20 H 1 C 6.6565277 6.2960957 5.0173392 8.0175325 3.4536905 2 C 7.1375715 6.5072982 5.1330483 8.4996485 2.1829208 * 3 C 8.5393973 7.8660740 6.4808336 9.8991984 1.0985424 * 4 C 9.4134142 8.8927653 7.5354135 10.7801132 2.1796422 * 5 C 9.0909830 8.7784898 7.4952640 10.4418496 3.4559550 6 C 7.7897008 7.5594382 6.3274357 9.1309440 3.7970652 7 O 10.7588702 10.2023048 8.8329147 12.1256839 2.7168102 * 8 O 6.4919443 5.6474514 4.2565438 7.8177118 2.6001813 * 9 C 5.2654260 5.0628799 3.9028739 6.6135063 4.7053635 10 O 5.2296886 5.3527494 4.4170922 6.5022415 5.7725208 11 C 4.3057791 3.8066638 2.5220576 * 5.6709334 4.8633796 12 C 2.8294202 * 2.4513317 * 1.4105168 * 4.1946638 6.2857183 13 C 5.1342819 4.2981386 2.9060504 * 6.4564282 3.9563762 14 C 2.4138932 * 2.7894599 * 2.4029228 * 3.6882804 7.3451655 15 C 1.4015798 * 2.4272240 * 2.7833831 * 2.4404786 * 8.6571586 16 C 0.0000000 1.4048426 * 2.4148180 * 1.3668222 * 9.0624620 17 C 1.4048426 * 0.0000000 1.3920901 * 2.3583388 * 8.2475912 18 C 2.4148180 * 1.3920901 * 0.0000000 3.6360002 6.8567059 19 O 1.3668222 * 2.3583388 * 3.6360002 0.0000000 10.4008591 20 H 9.0624620 8.2475912 6.8567059 10.4008591 0.0000000 21 H 9.9313545 9.7127691 8.4659405 11.2643035 4.3840650 22 H 10.9789632 10.3106517 8.9232416 12.3410178 2.3161451 * 23 H 5.0851125 4.0078669 2.6837627 * 6.3167996 4.4185862 24 H 3.3900694 3.8868982 3.4152674 4.5614863 7.3060222 25 H 2.1752684 * 3.4264947 3.8803809 2.7237798 * 9.4892758 26 H 2.1772323 * 1.0974365 * 2.1627248 * 2.5878306 * 8.8159984 27 H 3.3842471 2.1168197 * 1.0977421 * 4.4747225 6.4045862 28 H 1.8792465 * 3.1390783 4.2909428 0.9485313 * 10.8790629 21 H 22 H 23 H 24 H 25 H 1 C 3.4575629 4.6164087 3.8053755 4.1238428 6.4939934 2 C 3.9243498 3.8414497 3.2099597 5.1313076 7.3628701 3 C 3.4712633 2.4477169 * 4.3125503 6.4749597 8.7508449 4 C 2.2175908 * 1.8829483 * 5.5937640 6.9484232 9.3338971 5 C 1.0946370 * 3.1462510 5.9912018 6.2677898 8.6952752 6 C 2.1556156 * 4.2118111 5.1615661 4.9104613 7.3382106 7 O 2.6250111 * 0.9477592 * 6.7510480 8.2942811 10.6870114 8 O 5.3020468 4.7408896 1.9415781 * 5.1521950 7.1129195 9 C 4.6809637 6.0807725 3.5024525 2.6638845 * 5.0159940 10 O 4.8784812 6.8930918 4.5914083 2.0568465 * 4.4784769 11 C 5.9439301 6.6767837 2.2151962 * 2.7563152 * 4.6633973 12 C 7.2723896 8.1512648 2.8090827 * 2.1858804 * 3.4290208 13 C 6.0662919 6.0331580 1.0993388 * 4.1141001 5.8678404 14 C 7.5964949 9.0100194 4.2080706 1.0981866 * 2.1521204 * 15 C 8.9522542 10.3817172 5.1603646 2.1252327 * 1.0970637 * 16 C 9.9313545 10.9789632 5.0851125 3.3900694 2.1752684 * 17 C 9.7127691 10.3106517 4.0078669 3.8868982 3.4264947 18 C 8.4659405 8.9232416 2.6837627 * 3.4152674 3.8803809 19 O 11.2643035 12.3410178 6.3167996 4.5614863 2.7237798 * 20 H 4.3840650 2.3161451 * 4.4185862 7.3060222 9.4892758 21 H 0.0000000 3.5515120 7.0708665 6.9352721 9.3540211 22 H 3.5515120 0.0000000 6.6493624 8.7391304 11.0861381 23 H 7.0708665 6.6493624 0.0000000 4.7947950 6.2044381 24 H 6.9352721 8.7391304 4.7947950 0.0000000 2.4282227 * 25 H 9.3540211 11.0861381 6.2044381 2.4282227 * 0.0000000 26 H 10.6271445 10.9700502 4.4302482 4.9843198 4.3397699 27 H 8.5835883 8.5928708 2.0059414 * 4.3595410 4.9768388 28 H 11.3885210 12.7214409 6.9643590 4.5093078 2.3116469 * 26 H 27 H 28 H 1 C 7.1800528 5.1413005 8.2718551 2 C 7.2389668 4.9517878 8.8912476 3 C 8.5475686 6.1976527 10.2998717 4 C 9.6609145 7.3854812 11.0854788 5 C 9.6576006 7.5530007 10.6308866 6 C 8.4851244 6.5079577 9.2924856 7 O 10.9372271 8.6177607 12.4410469 8 O 6.2400546 3.8520047 8.3316479 9 C 6.0307668 4.2835603 6.8211199 10 O 6.4061294 5.0295032 6.5389170 11 C 4.6839898 2.7885524 * 6.0553339 12 C 3.4413347 2.1993157 * 4.5974717 13 C 4.9425855 2.6208119 * 6.9817439 14 C 3.8868801 3.4202560 3.8112391 15 C 3.4255263 3.8797806 2.4368391 * 16 C 2.1772323 * 3.3842471 1.8792465 * 17 C 1.0974365 * 2.1168197 * 3.1390783 18 C 2.1627248 * 1.0977421 * 4.2909428 19 O 2.5878306 * 4.4747225 0.9485313 * 20 H 8.8159984 6.4045862 10.8790629 21 H 10.6271445 8.5835883 11.3885210 22 H 10.9700502 8.5928708 12.7214409 23 H 4.4302482 2.0059414 * 6.9643590 24 H 4.9843198 4.3595410 4.5093078 25 H 4.3397699 4.9768388 2.3116469 * 26 H 0.0000000 2.4243161 * 3.5106987 27 H 2.4243161 * 0.0000000 5.2235754 28 H 3.5106987 5.2235754 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 26156 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 97.86% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 97.86% --------------------------- U-PM3 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 -113.4412356698 -113.4412356698 0.015536028 0.000000000 0 0 2 1 -113.4451085344 -0.0038728646 0.006349344 0.000000000 0 0 3 2 -113.4456362563 -0.0005277219 0.002833896 0.000000000 0 0 4 3 -113.4457287406 -0.0000924842 0.001793994 0.000000000 0 0 5 0 -113.4457496817 -0.0000209411 0.006837384 0.000000000 0 0 6 1 -113.4457637129 -0.0000140312 0.001244941 0.000000000 0 0 7 2 -113.4457651765 -0.0000014636 0.001160124 0.000000000 0 0 8 3 -113.4457663445 -0.0000011680 0.001089235 0.000000000 0 0 9 0 -113.4457673627 -0.0000010182 0.018736760 0.000000000 0 0 10 1 -113.4457759403 -0.0000085776 0.000552993 0.000000000 0 0 11 2 -113.4457762933 -0.0000003530 0.000330107 0.000000000 0 0 12 3 -113.4457764487 -0.0000001554 0.000259327 0.000000000 0 0 13 0 -113.4457765476 -0.0000000989 0.000769836 0.000000000 0 0 14 1 -113.4457767556 -0.0000002080 0.000149779 0.000000000 0 0 15 2 -113.4457767940 -0.0000000384 0.000139372 0.000000000 0 0 16 3 -113.4457768251 -0.0000000311 0.000129993 0.000000000 0 0 17 4 -113.4457768514 -0.0000000263 0.000121428 0.000000000 0 0 18 5 -113.4457768740 -0.0000000226 0.000113538 0.000000000 0 0 19 6 -113.4457768936 -0.0000000196 0.000106248 0.000000000 0 0 20 7 -113.4457769106 -0.0000000170 0.000099498 0.000000000 0 0 21 8 -113.4457769255 -0.0000000148 0.000093238 0.000000000 0 0 22 9 -113.4457769385 -0.0000000130 0.000087425 0.000000000 0 0 23 10 -113.4457769498 -0.0000000114 0.000082021 0.000000000 0 0 24 11 -113.4457769598 -0.0000000100 0.000076994 0.000000000 0 0 25 12 -113.4457769686 -0.0000000088 0.000072313 0.000000000 0 0 26 13 -113.4457769763 -0.0000000077 0.000067953 0.000000000 0 0 27 14 -113.4457769832 -0.0000000068 0.000063887 0.000000000 0 0 28 15 -113.4457769892 -0.0000000061 0.000060094 0.000000000 0 0 29 16 -113.4457769946 -0.0000000054 0.000056554 0.000000000 0 0 30 17 -113.4457769994 -0.0000000048 0.000053246 0.000000000 0 0 31 18 -113.4457770037 -0.0000000043 0.000050155 0.000000000 0 0 32 19 -113.4457770075 -0.0000000038 0.000047265 0.000000000 0 0 33 20 -113.4457770109 -0.0000000034 0.000044570 0.000000000 0 0 34 21 -113.4457770139 -0.0000000030 0.000042091 0.000000000 0 0 35 22 -113.4457770166 -0.0000000027 0.000039764 0.000000000 0 0 36 23 -113.4457770191 -0.0000000024 0.000037580 0.000000000 0 0 37 24 -113.4457770212 -0.0000000022 0.000035527 0.000000000 0 0 38 25 -113.4457770232 -0.0000000020 0.000033598 0.000000000 0 0 39 26 -113.4457770250 -0.0000000018 0.000031785 0.000000000 0 0 40 27 -113.4457770266 -0.0000000016 0.000030078 0.000000000 0 0 41 28 -113.4457770280 -0.0000000014 0.000028472 0.000000000 0 0 42 29 -113.4457770293 -0.0000000013 0.000026959 0.000000000 0 0 43 30 -113.4457770305 -0.0000000012 0.000025534 0.000000000 0 0 44 31 -113.4457770315 -0.0000000011 0.000024190 0.000000000 0 0 45 32 -113.4457770325 -0.0000000010 0.000022924 0.000000000 0 0 46 33 -113.4457770333 -0.0000000009 0.000021729 0.000000000 0 0 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL U-PM3 ENERGY IS -113.4457770333 AFTER 46 ITERATIONS HEAT OF FORMATION IS -40.35342 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.532 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.34 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 98.28% NSERCH= 2 ENERGY= -113.4457770 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001265 -0.0011660 0.0000000 2 C 6.0 -0.0023204 0.0024633 0.0000000 3 C 6.0 0.0015577 0.0030465 0.0000000 4 C 6.0 0.0004219 -0.0054591 0.0000000 5 C 6.0 -0.0009789 0.0058552 0.0000000 6 C 6.0 0.0019769 -0.0052093 0.0000000 7 O 8.0 0.0000836 0.0012591 0.0000000 8 O 8.0 0.0065341 -0.0027146 0.0000000 9 C 6.0 -0.0026688 -0.0039648 0.0000000 10 O 8.0 -0.0038064 -0.0033525 0.0000000 11 C 6.0 0.0016082 -0.0038902 0.0000000 12 C 6.0 0.0007999 0.0067832 0.0000000 13 C 6.0 -0.0073724 -0.0016897 0.0000000 14 C 6.0 0.0009608 0.0006090 0.0000000 15 C 6.0 0.0008474 -0.0021452 0.0000000 16 C 6.0 -0.0038739 0.0022974 0.0000000 17 C 6.0 0.0014691 0.0024936 0.0000000 18 C 6.0 -0.0014334 -0.0005455 0.0000000 19 O 8.0 0.0007013 0.0016444 0.0000000 20 H 1.0 0.0000337 -0.0017258 0.0000000 21 H 1.0 -0.0004724 -0.0001760 0.0000000 22 H 1.0 -0.0015891 0.0014574 0.0000000 23 H 1.0 0.0012382 -0.0059789 0.0000000 24 H 1.0 0.0018586 0.0062370 0.0000000 25 H 1.0 -0.0000268 0.0003523 0.0000000 26 H 1.0 0.0011424 0.0000711 0.0000000 27 H 1.0 0.0032386 0.0050796 0.0000000 28 H 1.0 0.0001967 -0.0016317 0.0000000 MAXIMUM GRADIENT = 0.0073724 RMS GRADIENT = 0.0024673 NSERCH: 2 E= -113.4457770333 GRAD. MAX= 0.0073724 R.M.S.= 0.0024673 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0045941558 PREDICTED ENERGY CHANGE WAS -0.0040031153 RATIO= 1.148 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.386202 RADIUS OF STEP TAKEN= 0.38620 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0553768607 -1.5571598113 0.0000000000 C 6.0 0.1012709201 -2.3630898907 0.0000000000 C 6.0 0.0292844034 -3.7720382466 0.0000000000 C 6.0 -1.2330944333 -4.3981876616 0.0000000000 C 6.0 -2.4263479458 -3.6275430711 0.0000000000 C 6.0 -2.2234616797 -2.2845378513 0.0000000000 O 8.0 -1.3854989969 -5.7448066057 0.0000000000 O 8.0 1.3574541829 -1.8104922273 0.0000000000 C 6.0 -0.9772722376 -0.0789108044 0.0000000000 O 8.0 -1.9782555410 0.6184442065 0.0000000000 C 6.0 0.4221609198 0.4354038996 0.0000000000 C 6.0 0.7199541049 1.8620356520 0.0000000000 C 6.0 1.4567771945 -0.4645834205 0.0000000000 C 6.0 -0.3052717381 2.8251935580 0.0000000000 C 6.0 -0.0183043984 4.1839698274 0.0000000000 C 6.0 1.3221402078 4.6077123179 0.0000000000 C 6.0 2.3649941468 3.6661399220 0.0000000000 C 6.0 2.0564040490 2.3141967618 0.0000000000 O 8.0 1.6914890689 5.9199295973 0.0000000000 H 1.0 0.9615437196 -4.3594906779 0.0000000000 H 1.0 -3.4351846732 -4.0617812042 0.0000000000 H 1.0 -0.5256138956 -6.1470935693 0.0000000000 H 1.0 2.5330024151 -0.2482278119 0.0000000000 H 1.0 -1.3580397178 2.4936388755 0.0000000000 H 1.0 -0.8473244113 4.9029988074 0.0000000000 H 1.0 3.4152961652 3.9899755977 0.0000000000 H 1.0 2.8938335424 1.6008215350 0.0000000000 H 1.0 0.9034414887 6.4474822958 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0553768607 -1.5571598113 0.0000000000 C 6.0 0.1012709201 -2.3630898907 0.0000000000 C 6.0 0.0292844034 -3.7720382466 0.0000000000 C 6.0 -1.2330944333 -4.3981876616 0.0000000000 C 6.0 -2.4263479458 -3.6275430711 0.0000000000 C 6.0 -2.2234616797 -2.2845378513 0.0000000000 O 8.0 -1.3854989969 -5.7448066057 0.0000000000 O 8.0 1.3574541829 -1.8104922273 0.0000000000 C 6.0 -0.9772722376 -0.0789108044 0.0000000000 O 8.0 -1.9782555410 0.6184442065 0.0000000000 C 6.0 0.4221609198 0.4354038996 0.0000000000 C 6.0 0.7199541049 1.8620356520 0.0000000000 C 6.0 1.4567771945 -0.4645834205 0.0000000000 C 6.0 -0.3052717381 2.8251935580 0.0000000000 C 6.0 -0.0183043984 4.1839698274 0.0000000000 C 6.0 1.3221402078 4.6077123179 0.0000000000 C 6.0 2.3649941468 3.6661399220 0.0000000000 C 6.0 2.0564040490 2.3141967618 0.0000000000 O 8.0 1.6914890689 5.9199295973 0.0000000000 H 1.0 0.9615437196 -4.3594906779 0.0000000000 H 1.0 -3.4351846732 -4.0617812042 0.0000000000 H 1.0 -0.5256138956 -6.1470935693 0.0000000000 H 1.0 2.5330024151 -0.2482278119 0.0000000000 H 1.0 -1.3580397178 2.4936388755 0.0000000000 H 1.0 -0.8473244113 4.9029988074 0.0000000000 H 1.0 3.4152961652 3.9899755977 0.0000000000 H 1.0 2.8938335424 1.6008215350 0.0000000000 H 1.0 0.9034414887 6.4474822958 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4097366 * 2.4662069 * 2.8465809 * 2.4831529 * 2 C 1.4097366 * 0.0000000 1.4107861 * 2.4335476 * 2.8262518 * 3 C 2.4662069 * 1.4107861 * 0.0000000 1.4091357 * 2.4598799 * 4 C 2.8465809 * 2.4335476 * 1.4091357 * 0.0000000 1.4204742 * 5 C 2.4831529 * 2.8262518 * 2.4598799 * 1.4204742 * 0.0000000 6 C 1.3760454 * 2.3260593 * 2.6995411 * 2.3341685 * 1.3582437 * 7 O 4.2006388 3.6941160 2.4276382 * 1.3552158 * 2.3592735 * 8 O 2.4260938 * 1.3723558 * 2.3689022 * 3.6615720 4.1974793 9 C 1.4803109 * 2.5260106 * 3.8278384 4.3268461 3.8330942 10 O 2.3632516 * 3.6351033 4.8276861 5.0716723 4.2695661 11 C 2.4806104 * 2.8168312 * 4.2257451 5.1091563 4.9620098 12 C 3.8526222 4.2701820 5.6762499 6.5578041 6.3272973 13 C 2.7394600 * 2.3327503 * 3.6023594 4.7653596 5.0082906 14 C 4.4460858 5.2041870 6.6057093 7.2827255 6.7924056 15 C 5.8340457 6.5481516 7.9561504 8.6677068 8.1742527 16 C 6.6074379 7.0769065 8.4788971 9.3613812 9.0482371 17 C 6.2435405 6.4401906 7.7962834 8.8306070 8.7266701 18 C 4.9669490 5.0694729 6.4149412 7.4750856 7.4430731 19 O 7.9656851 8.4342875 9.8334717 10.7245854 10.3976351 20 H 3.4526840 2.1738642 * 1.1019110 * 2.1949793 * 3.4660579 21 H 3.4549405 3.9232729 3.4765640 2.2276379 * 1.0983234 * 22 H 4.6204048 3.8355793 2.4390162 * 1.8865844 * 3.1560933 23 H 3.8196556 3.2227255 4.3227126 5.6040746 6.0012438 24 H 4.0620900 5.0712328 6.4174277 6.8929590 6.2137067 25 H 6.4635080 7.3277471 8.7192150 9.3091830 8.6754516 26 H 7.1244388 7.1654870 8.4684080 9.5900374 9.5995519 27 H 5.0565906 4.8488143 6.0887818 7.2814590 7.4592310 28 H 8.2408291 8.8470142 10.2568392 11.0541098 10.6110147 6 C 7 O 8 O 9 C 10 O 1 C 1.3760454 * 4.2006388 2.4260938 * 1.4803109 * 2.3632516 * 2 C 2.3260593 * 3.6941160 1.3723558 * 2.5260106 * 3.6351033 3 C 2.6995411 * 2.4276382 * 2.3689022 * 3.8278384 4.8276861 4 C 2.3341685 * 1.3552158 * 3.6615720 4.3268461 5.0716723 5 C 1.3582437 * 2.3592735 * 4.1974793 3.8330942 4.2695661 6 C 0.0000000 3.5602867 3.6121569 2.5333335 * 2.9133196 * 7 O 3.5602867 0.0000000 4.7961049 5.6805831 6.3907997 8 O 3.6121569 4.7961049 0.0000000 2.9067717 * 4.1263412 9 C 2.5333335 * 5.6805831 2.9067717 * 0.0000000 1.2199474 * 10 O 2.9133196 * 6.3907997 4.1263412 1.2199474 * 0.0000000 11 C 3.7943909 6.4391487 2.4328631 * 1.4909503 * 2.4073851 * 12 C 5.0850534 7.8928437 3.7274478 2.5783426 * 2.9710024 * 13 C 4.1056537 5.9966066 1.3495687 * 2.4644147 * 3.6017216 14 C 5.4579124 8.6378119 4.9248594 2.9808400 * 2.7692269 * 15 C 6.8340552 10.0224659 6.1503079 4.3694131 4.0687076 16 C 7.7507680 10.7007457 6.4183017 5.2203193 5.1775353 17 C 7.5142859 10.1307509 5.5685399 5.0195766 5.3058710 18 C 6.2821661 8.7632318 4.1834902 3.8639560 4.3765346 19 O 9.0906614 12.0637443 7.7376354 6.5656967 6.4476952 20 H 3.8012746 2.7253825 * 2.5795616 * 4.6991884 5.7811984 21 H 2.1510152 * 2.6521286 * 5.2950627 4.6802340 4.9017499 22 H 4.2192445 0.9493351 * 4.7277962 6.0849681 6.9197304 23 H 5.1740225 6.7503357 1.9551429 * 3.5143558 4.5937532 24 H 4.8559168 8.2384912 5.0891504 2.6005760 * 1.9751007 * 25 H 7.3180897 10.6613973 7.0662586 4.9836041 4.4312993 26 H 8.4359415 10.8541982 6.1546844 5.9875282 6.3606308 27 H 6.4251637 8.5012317 3.7413264 4.2198295 4.9701426 28 H 9.2750040 12.4052875 8.2704456 6.7919725 6.5024505 11 C 12 C 13 C 14 C 15 C 1 C 2.4806104 * 3.8526222 2.7394600 * 4.4460858 5.8340457 2 C 2.8168312 * 4.2701820 2.3327503 * 5.2041870 6.5481516 3 C 4.2257451 5.6762499 3.6023594 6.6057093 7.9561504 4 C 5.1091563 6.5578041 4.7653596 7.2827255 8.6677068 5 C 4.9620098 6.3272973 5.0082906 6.7924056 8.1742527 6 C 3.7943909 5.0850534 4.1056537 5.4579124 6.8340552 7 O 6.4391487 7.8928437 5.9966066 8.6378119 10.0224659 8 O 2.4328631 * 3.7274478 1.3495687 * 4.9248594 6.1503079 9 C 1.4909503 * 2.5783426 * 2.4644147 * 2.9808400 * 4.3694131 10 O 2.4073851 * 2.9710024 * 3.6017216 2.7692269 * 4.0687076 11 C 0.0000000 1.4573808 * 1.3712797 * 2.4980498 * 3.7743551 12 C 1.4573808 * 0.0000000 2.4405050 * 1.4066845 * 2.4364737 * 13 C 1.3712797 * 2.4405050 * 0.0000000 3.7319498 4.8769779 14 C 2.4980498 * 1.4066845 * 3.7319498 0.0000000 1.3887488 * 15 C 3.7743551 2.4364737 * 4.8769779 1.3887488 * 0.0000000 16 C 4.2682690 2.8109373 * 5.0740823 2.4136783 * 1.4058270 * 17 C 3.7699146 2.4415055 * 4.2293892 2.7995554 * 2.4389054 * 18 C 2.4901031 * 1.4108679 * 2.8427402 * 2.4163258 * 2.7929315 * 19 O 5.6294952 4.1725752 6.3888259 3.6829940 2.4365857 * 20 H 4.8251371 6.2262152 3.9262652 7.2955129 8.5994662 21 H 5.9248451 7.2357988 6.0721596 7.5648382 8.9256642 22 H 6.6503797 8.1054050 6.0183715 8.9749923 10.3435117 23 H 2.2187844 * 2.7821495 * 1.0977570 * 4.1835056 5.1140534 24 H 2.7212948 * 2.1718612 * 4.0834144 1.1037431 * 2.1568749 * 25 H 4.6444588 3.4210845 5.8412176 2.1473462 * 1.0973955 * 26 H 4.6469171 3.4340934 4.8660962 3.8986334 3.4390764 27 H 2.7326478 * 2.1895170 * 2.5161535 * 3.4253995 3.8927115 28 H 6.0313114 4.5891163 6.9341786 3.8186337 2.4439935 * 16 C 17 C 18 C 19 O 20 H 1 C 6.6074379 6.2435405 4.9669490 7.9656851 3.4526840 2 C 7.0769065 6.4401906 5.0694729 8.4342875 2.1738642 * 3 C 8.4788971 7.7962834 6.4149412 9.8334717 1.1019110 * 4 C 9.3613812 8.8306070 7.4750856 10.7245854 2.1949793 * 5 C 9.0482371 8.7266701 7.4430731 10.3976351 3.4660579 6 C 7.7507680 7.5142859 6.2821661 9.0906614 3.8012746 7 O 10.7007457 10.1307509 8.7632318 12.0637443 2.7253825 * 8 O 6.4183017 5.5685399 4.1834902 7.7376354 2.5795616 * 9 C 5.2203193 5.0195766 3.8639560 6.5656967 4.6991884 10 O 5.1775353 5.3058710 4.3765346 6.4476952 5.7811984 11 C 4.2682690 3.7699146 2.4901031 * 5.6294952 4.8251371 12 C 2.8109373 * 2.4415055 * 1.4108679 * 4.1725752 6.2262152 13 C 5.0740823 4.2293892 2.8427402 * 6.3888259 3.9262652 14 C 2.4136783 * 2.7995554 * 2.4163258 * 3.6829940 7.2955129 15 C 1.4058270 * 2.4389054 * 2.7929315 * 2.4365857 * 8.5994662 16 C 0.0000000 1.4050277 * 2.4081854 * 1.3632068 * 8.9744504 17 C 1.4050277 * 0.0000000 1.3867149 * 2.3522706 * 8.1474180 18 C 2.4081854 * 1.3867149 * 0.0000000 3.6241512 6.7629005 19 O 1.3632068 * 2.3522706 * 3.6241512 0.0000000 10.3053045 20 H 8.9744504 8.1474180 6.7629005 10.3053045 0.0000000 21 H 9.8889968 9.6624448 8.4149059 11.2212893 4.4067961 22 H 10.9123803 10.2301108 8.8464824 12.2690095 2.3253305 * 23 H 5.0046320 3.9179716 2.6063702 * 6.2252960 4.4013594 24 H 3.4136009 3.9032986 3.4191557 4.5868392 7.2350433 25 H 2.1894682 * 3.4422101 3.8901844 2.7349081 * 9.4374634 26 H 2.1824070 * 1.0990923 * 2.1575038 * 2.5877081 * 8.7025564 27 H 3.3928767 2.1319501 * 1.1000874 * 4.4833388 6.2657055 28 H 1.8868127 * 3.1419742 4.2910805 0.9483306 * 10.8071292 21 H 22 H 23 H 24 H 25 H 1 C 3.4549405 4.6204048 3.8196556 4.0620900 6.4635080 2 C 3.9232729 3.8355793 3.2227255 5.0712328 7.3277471 3 C 3.4765640 2.4390162 * 4.3227126 6.4174277 8.7192150 4 C 2.2276379 * 1.8865844 * 5.6040746 6.8929590 9.3091830 5 C 1.0983234 * 3.1560933 6.0012438 6.2137067 8.6754516 6 C 2.1510152 * 4.2192445 5.1740225 4.8559168 7.3180897 7 O 2.6521286 * 0.9493351 * 6.7503357 8.2384912 10.6613973 8 O 5.2950627 4.7277962 1.9551429 * 5.0891504 7.0662586 9 C 4.6802340 6.0849681 3.5143558 2.6005760 * 4.9836041 10 O 4.9017499 6.9197304 4.5937532 1.9751007 * 4.4312993 11 C 5.9248451 6.6503797 2.2187844 * 2.7212948 * 4.6444588 12 C 7.2357988 8.1054050 2.7821495 * 2.1718612 * 3.4210845 13 C 6.0721596 6.0183715 1.0977570 * 4.0834144 5.8412176 14 C 7.5648382 8.9749923 4.1835056 1.1037431 * 2.1473462 * 15 C 8.9256642 10.3435117 5.1140534 2.1568749 * 1.0973955 * 16 C 9.8889968 10.9123803 5.0046320 3.4136009 2.1894682 * 17 C 9.6624448 10.2301108 3.9179716 3.9032986 3.4422101 18 C 8.4149059 8.8464824 2.6063702 * 3.4191557 3.8901844 19 O 11.2212893 12.2690095 6.2252960 4.5868392 2.7349081 * 20 H 4.4067961 2.3253305 * 4.4013594 7.2350433 9.4374634 21 H 0.0000000 3.5796829 7.0825452 6.8766317 9.3308253 22 H 3.5796829 0.0000000 6.6446784 8.6807367 11.0547745 23 H 7.0825452 6.6446784 0.0000000 4.7600464 6.1613103 24 H 6.8766317 8.6807367 4.7600464 0.0000000 2.4628937 * 25 H 9.3308253 11.0547745 6.1613103 2.4628937 * 0.0000000 26 H 10.5716543 10.8761640 4.3290658 5.0023753 4.3593056 27 H 8.4924402 8.4689320 1.8839274 * 4.3446000 4.9900539 28 H 11.3696216 12.6753911 6.8911539 4.5549067 2.3346543 * 26 H 27 H 28 H 1 C 7.1244388 5.0565906 8.2408291 2 C 7.1654870 4.8488143 8.8470142 3 C 8.4684080 6.0887818 10.2568392 4 C 9.5900374 7.2814590 11.0541098 5 C 9.5995519 7.4592310 10.6110147 6 C 8.4359415 6.4251637 9.2750040 7 O 10.8541982 8.5012317 12.4052875 8 O 6.1546844 3.7413264 8.2704456 9 C 5.9875282 4.2198295 6.7919725 10 O 6.3606308 4.9701426 6.5024505 11 C 4.6469171 2.7326478 * 6.0313114 12 C 3.4340934 2.1895170 * 4.5891163 13 C 4.8660962 2.5161535 * 6.9341786 14 C 3.8986334 3.4253995 3.8186337 15 C 3.4390764 3.8927115 2.4439935 * 16 C 2.1824070 * 3.3928767 1.8868127 * 17 C 1.0990923 * 2.1319501 * 3.1419742 18 C 2.1575038 * 1.1000874 * 4.2910805 19 O 2.5877081 * 4.4833388 0.9483306 * 20 H 8.7025564 6.2657055 10.8071292 21 H 10.5716543 8.4924402 11.3696216 22 H 10.8761640 8.4689320 12.6753911 23 H 4.3290658 1.8839274 * 6.8911539 24 H 5.0023753 4.3446000 4.5549067 25 H 4.3593056 4.9900539 2.3346543 * 26 H 0.0000000 2.4453998 * 3.5140793 27 H 2.4453998 * 0.0000000 5.2394447 28 H 3.5140793 5.2394447 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 26156 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 97.73% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 97.73% --------------------------- U-PM3 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 -113.4455015864 -113.4455015864 0.009566229 0.000000000 0 0 2 1 -113.4475583045 -0.0020567181 0.004096347 0.000000000 0 0 3 2 -113.4478513849 -0.0002930804 0.002487098 0.000000000 0 0 4 3 -113.4479072427 -0.0000558578 0.001906473 0.000000000 0 0 5 0 -113.4479213180 -0.0000140752 0.007281184 0.000000000 0 0 6 1 -113.4479334084 -0.0000120905 0.001151317 0.000000000 0 0 7 2 -113.4479346774 -0.0000012689 0.001056320 0.000000000 0 0 8 3 -113.4479356383 -0.0000009610 0.000973540 0.000000000 0 0 9 0 -113.4479364490 -0.0000008106 0.014670024 0.000000000 0 0 10 1 -113.4479421188 -0.0000056698 0.000569804 0.000000000 0 0 11 2 -113.4479423980 -0.0000002792 0.000293760 0.000000000 0 0 12 3 -113.4479424937 -0.0000000958 0.000210174 0.000000000 0 0 13 0 -113.4479425522 -0.0000000584 0.000714225 0.000000000 0 0 14 1 -113.4479426864 -0.0000001342 0.000120494 0.000000000 0 0 15 2 -113.4479427029 -0.0000000165 0.000096234 0.000000000 0 0 16 3 -113.4479427150 -0.0000000121 0.000079822 0.000000000 0 0 17 4 -113.4479427245 -0.0000000095 0.000068289 0.000000000 0 0 18 5 -113.4479427323 -0.0000000078 0.000062460 0.000000000 0 0 19 6 -113.4479427388 -0.0000000065 0.000057783 0.000000000 0 0 20 7 -113.4479427442 -0.0000000054 0.000053487 0.000000000 0 0 21 8 -113.4479427487 -0.0000000046 0.000049543 0.000000000 0 0 22 9 -113.4479427526 -0.0000000039 0.000045922 0.000000000 0 0 23 10 -113.4479427559 -0.0000000033 0.000042595 0.000000000 0 0 24 11 -113.4479427586 -0.0000000028 0.000039536 0.000000000 0 0 25 12 -113.4479427610 -0.0000000024 0.000036721 0.000000000 0 0 26 13 -113.4479427630 -0.0000000020 0.000034129 0.000000000 0 0 27 14 -113.4479427648 -0.0000000017 0.000031739 0.000000000 0 0 28 15 -113.4479427663 -0.0000000015 0.000029536 0.000000000 0 0 29 16 -113.4479427676 -0.0000000013 0.000027502 0.000000000 0 0 30 17 -113.4479427687 -0.0000000011 0.000025623 0.000000000 0 0 31 18 -113.4479427697 -0.0000000010 0.000023887 0.000000000 0 0 32 19 -113.4479427705 -0.0000000008 0.000022281 0.000000000 0 0 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL U-PM3 ENERGY IS -113.4479427705 AFTER 32 ITERATIONS HEAT OF FORMATION IS -41.71248 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.587 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.24 TOTAL CPU TIME = 2.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 98.00% NSERCH= 3 ENERGY= -113.4479428 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0015244 -0.0017366 0.0000000 2 C 6.0 0.0035216 0.0008953 0.0000000 3 C 6.0 -0.0024000 -0.0008353 0.0000000 4 C 6.0 -0.0011901 -0.0063950 0.0000000 5 C 6.0 0.0014765 0.0064640 0.0000000 6 C 6.0 0.0023887 -0.0043468 0.0000000 7 O 8.0 0.0017653 0.0043227 0.0000000 8 O 8.0 -0.0045143 0.0089180 0.0000000 9 C 6.0 -0.0011794 0.0011479 0.0000000 10 O 8.0 -0.0036339 -0.0012201 0.0000000 11 C 6.0 -0.0024176 0.0011748 0.0000000 12 C 6.0 -0.0024384 -0.0023316 0.0000000 13 C 6.0 0.0044127 -0.0066128 0.0000000 14 C 6.0 -0.0005265 -0.0003566 0.0000000 15 C 6.0 -0.0004977 0.0005204 0.0000000 16 C 6.0 0.0023229 0.0018883 0.0000000 17 C 6.0 -0.0016121 -0.0006992 0.0000000 18 C 6.0 0.0000134 0.0010194 0.0000000 19 O 8.0 -0.0018881 -0.0020426 0.0000000 20 H 1.0 0.0029603 -0.0009362 0.0000000 21 H 1.0 -0.0031277 -0.0000535 0.0000000 22 H 1.0 -0.0003672 -0.0000287 0.0000000 23 H 1.0 0.0000588 -0.0052980 0.0000000 24 H 1.0 0.0011037 0.0042819 0.0000000 25 H 1.0 -0.0014113 -0.0003354 0.0000000 26 H 1.0 0.0023093 -0.0002719 0.0000000 27 H 1.0 0.0024200 0.0030526 0.0000000 28 H 1.0 0.0009269 -0.0001848 0.0000000 MAXIMUM GRADIENT = 0.0089180 RMS GRADIENT = 0.0023637 NSERCH: 3 E= -113.4479427705 GRAD. MAX= 0.0089180 R.M.S.= 0.0023637 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0021657372 PREDICTED ENERGY CHANGE WAS -0.0018152533 RATIO= 1.193 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.252686 RADIUS OF STEP TAKEN= 0.25269 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0676646219 -1.5432723390 0.0000000000 C 6.0 0.0958947059 -2.3413536397 0.0000000000 C 6.0 0.0353918101 -3.7507814315 0.0000000000 C 6.0 -1.2219708741 -4.3828520179 0.0000000000 C 6.0 -2.4229528565 -3.6250536570 0.0000000000 C 6.0 -2.2332072967 -2.2755000467 0.0000000000 O 8.0 -1.3698309831 -5.7352231805 0.0000000000 O 8.0 1.3640632693 -1.8070204302 0.0000000000 C 6.0 -0.9783335146 -0.0678143641 0.0000000000 O 8.0 -1.9668687605 0.6468079062 0.0000000000 C 6.0 0.4168836299 0.4411653259 0.0000000000 C 6.0 0.7116769908 1.8593001179 0.0000000000 C 6.0 1.4518715606 -0.4568573538 0.0000000000 C 6.0 -0.3179780707 2.8174110847 0.0000000000 C 6.0 -0.0232905880 4.1736565281 0.0000000000 C 6.0 1.3211537672 4.5885659595 0.0000000000 C 6.0 2.3637935240 3.6445813782 0.0000000000 C 6.0 2.0513714317 2.2968056938 0.0000000000 O 8.0 1.7071281404 5.8983602483 0.0000000000 H 1.0 0.9672520769 -4.3348857655 0.0000000000 H 1.0 -3.4247834035 -4.0699760100 0.0000000000 H 1.0 -0.5039635902 -6.1275438092 0.0000000000 H 1.0 2.5199607158 -0.1944028788 0.0000000000 H 1.0 -1.3645465697 2.4483255092 0.0000000000 H 1.0 -0.8446461149 4.9006390430 0.0000000000 H 1.0 3.4117036061 3.9678887332 0.0000000000 H 1.0 2.8595158709 1.5459483007 0.0000000000 H 1.0 0.9223761448 6.4330810952 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0676646219 -1.5432723390 0.0000000000 C 6.0 0.0958947059 -2.3413536397 0.0000000000 C 6.0 0.0353918101 -3.7507814315 0.0000000000 C 6.0 -1.2219708741 -4.3828520179 0.0000000000 C 6.0 -2.4229528565 -3.6250536570 0.0000000000 C 6.0 -2.2332072967 -2.2755000467 0.0000000000 O 8.0 -1.3698309831 -5.7352231805 0.0000000000 O 8.0 1.3640632693 -1.8070204302 0.0000000000 C 6.0 -0.9783335146 -0.0678143641 0.0000000000 O 8.0 -1.9668687605 0.6468079062 0.0000000000 C 6.0 0.4168836299 0.4411653259 0.0000000000 C 6.0 0.7116769908 1.8593001179 0.0000000000 C 6.0 1.4518715606 -0.4568573538 0.0000000000 C 6.0 -0.3179780707 2.8174110847 0.0000000000 C 6.0 -0.0232905880 4.1736565281 0.0000000000 C 6.0 1.3211537672 4.5885659595 0.0000000000 C 6.0 2.3637935240 3.6445813782 0.0000000000 C 6.0 2.0513714317 2.2968056938 0.0000000000 O 8.0 1.7071281404 5.8983602483 0.0000000000 H 1.0 0.9672520769 -4.3348857655 0.0000000000 H 1.0 -3.4247834035 -4.0699760100 0.0000000000 H 1.0 -0.5039635902 -6.1275438092 0.0000000000 H 1.0 2.5199607158 -0.1944028788 0.0000000000 H 1.0 -1.3645465697 2.4483255092 0.0000000000 H 1.0 -0.8446461149 4.9006390430 0.0000000000 H 1.0 3.4117036061 3.9678887332 0.0000000000 H 1.0 2.8595158709 1.5459483007 0.0000000000 H 1.0 0.9223761448 6.4330810952 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4109586 * 2.4677581 * 2.8437692 * 2.4840732 * 2 C 1.4109586 * 0.0000000 1.4107258 * 2.4299147 * 2.8270972 * 3 C 2.4677581 * 1.4107258 * 0.0000000 1.4072932 * 2.4615576 * 4 C 2.8437692 * 2.4299147 * 1.4072932 * 0.0000000 1.4200761 * 5 C 2.4840732 * 2.8270972 * 2.4615576 * 1.4200761 * 0.0000000 6 C 1.3764618 * 2.3300328 * 2.7061037 * 2.3374198 * 1.3628273 * 7 O 4.2028272 3.6968503 2.4315962 * 1.3604302 * 2.3583641 * 8 O 2.4459893 * 1.3761408 * 2.3544797 * 3.6499974 4.2008018 9 C 1.4781598 * 2.5145471 * 3.8199327 4.3219104 3.8393849 10 O 2.3674923 * 3.6309920 4.8319602 5.0845208 4.2961394 11 C 2.4782809 * 2.8009723 * 4.2092700 5.0948000 4.9597185 12 C 3.8397338 4.2455482 5.6506970 6.5347882 6.3169645 13 C 2.7437857 * 2.3216372 * 3.5855754 4.7500387 5.0051705 14 C 4.4246570 5.1753400 6.5776913 7.2567894 6.7776302 15 C 5.8115396 6.5161003 7.9246552 8.6400621 8.1595502 16 C 6.5807214 7.0374033 8.4378847 9.3249034 9.0267315 17 C 6.2200266 6.4011548 7.7532474 8.7918936 8.7040528 18 C 4.9471795 5.0335287 6.3747536 7.4385884 7.4221288 19 O 7.9421263 8.3957703 9.7928871 10.6903202 10.3804134 20 H 3.4545610 2.1756457 * 1.0997915 * 2.1897484 * 3.4637193 21 H 3.4554653 3.9221562 3.4748666 2.2249212 * 1.0961844 * 22 H 4.6187990 3.8334144 2.4371918 * 1.8866595 * 3.1535657 23 H 3.8328194 3.2381312 4.3383074 5.6165077 6.0167898 24 H 4.0026232 5.0073861 6.3552147 6.8326652 6.1649135 25 H 6.4477695 7.3028128 8.6960648 9.2911560 8.6705529 26 H 7.1019459 7.1274910 8.4248057 9.5501733 9.5758023 27 H 4.9966019 4.7695616 6.0025847 7.1978613 7.3921402 28 H 8.2208562 8.8132727 10.2224164 11.0264515 10.5998727 6 C 7 O 8 O 9 C 10 O 1 C 1.3764618 * 4.2028272 2.4459893 * 1.4781598 * 2.3674923 * 2 C 2.3300328 * 3.6968503 1.3761408 * 2.5145471 * 3.6309920 3 C 2.7061037 * 2.4315962 * 2.3544797 * 3.8199327 4.8319602 4 C 2.3374198 * 1.3604302 * 3.6499974 4.3219104 5.0845208 5 C 1.3628273 * 2.3583641 * 4.2008018 3.8393849 4.2961394 6 C 0.0000000 3.5658243 3.6276478 2.5394063 * 2.9344199 * 7 O 3.5658243 0.0000000 4.7859121 5.6809148 6.4098966 8 O 3.6276478 4.7859121 0.0000000 2.9174750 * 4.1371949 9 C 2.5394063 * 5.6809148 2.9174750 * 0.0000000 1.2197897 * 10 O 2.9344199 * 6.4098966 4.1371949 1.2197897 * 0.0000000 11 C 3.7951617 6.4296286 2.4395673 * 1.4851570 * 2.3926062 * 12 C 5.0763093 7.8746085 3.7239111 2.5631827 * 2.9401947 * 13 C 4.1094121 5.9852444 1.3530154 * 2.4611483 * 3.5924730 14 C 5.4411255 8.6170730 4.9208363 2.9598303 * 2.7258684 * 15 C 6.8172834 9.9999534 6.1394827 4.3476640 4.0269290 16 C 7.7297403 10.6687404 6.3957303 5.1932186 5.1330837 17 C 7.4953172 10.0955775 5.5425105 4.9951672 5.2669993 18 C 6.2660669 8.7302986 4.1609832 3.8432460 4.3438171 19 O 9.0740418 12.0336171 7.7130140 6.5427016 6.4091384 20 H 3.8057863 2.7245003 * 2.5588205 * 4.6896910 5.7815514 21 H 2.1540654 * 2.6449721 * 5.2966046 4.6906732 4.9369591 22 H 4.2223838 0.9506008 * 4.7070635 6.0782685 6.9305074 23 H 5.1887929 6.7698722 1.9840953 * 3.5005838 4.5650054 24 H 4.8030302 8.1835504 5.0550253 2.5456081 * 1.8995414 * 25 H 7.3092458 10.6488208 7.0619468 4.9702517 4.3993708 26 H 8.4169426 10.8172757 6.1271859 5.9631640 6.3212830 27 H 6.3670477 8.4203820 3.6713455 4.1633301 4.9094238 28 H 9.2626720 12.3823198 8.2519307 6.7730598 6.4675106 11 C 12 C 13 C 14 C 15 C 1 C 2.4782809 * 3.8397338 2.7437857 * 4.4246570 5.8115396 2 C 2.8009723 * 4.2455482 2.3216372 * 5.1753400 6.5161003 3 C 4.2092700 5.6506970 3.5855754 6.5776913 7.9246552 4 C 5.0948000 6.5347882 4.7500387 7.2567894 8.6400621 5 C 4.9597185 6.3169645 5.0051705 6.7776302 8.1595502 6 C 3.7951617 5.0763093 4.1094121 5.4411255 6.8172834 7 O 6.4296286 7.8746085 5.9852444 8.6170730 9.9999534 8 O 2.4395673 * 3.7239111 1.3530154 * 4.9208363 6.1394827 9 C 1.4851570 * 2.5631827 * 2.4611483 * 2.9598303 * 4.3476640 10 O 2.3926062 * 2.9401947 * 3.5924730 2.7258684 * 4.0269290 11 C 0.0000000 1.4484507 * 1.3702718 * 2.4872808 * 3.7583565 12 C 1.4484507 * 0.0000000 2.4315578 * 1.4064730 * 2.4282551 * 13 C 1.3702718 * 2.4315578 * 0.0000000 3.7219889 4.8598109 14 C 2.4872808 * 1.4064730 * 3.7219889 0.0000000 1.3878914 * 15 C 3.7583565 2.4282551 * 4.8598109 1.3878914 * 0.0000000 16 C 4.2448365 2.7964896 * 5.0471164 2.4132432 * 1.4070112 * 17 C 3.7486441 2.4324305 * 4.2015951 2.8064407 * 2.4450135 * 18 C 2.4728428 * 1.4093234 * 2.8181661 * 2.4258704 * 2.7976404 * 19 O 5.6076472 4.1599194 6.3603417 3.6869097 2.4431439 * 20 H 4.8076574 6.1994562 3.9081914 7.2668540 8.5660065 21 H 5.9252681 7.2295657 6.0692990 7.5556827 8.9178266 22 H 6.6329405 8.0788278 5.9984978 8.9468882 10.3124088 23 H 2.1970162 * 2.7363454 * 1.0998622 * 4.1382267 5.0545099 24 H 2.6836888 * 2.1581601 * 4.0462697 1.1097431 * 2.1853454 * 25 H 4.6344755 3.4164139 5.8289588 2.1487713 * 1.0968721 * 26 H 4.6267402 3.4258269 4.8393512 3.9030916 3.4411518 27 H 2.6808576 * 2.1705762 * 2.4479978 * 3.4224385 3.9006953 28 H 6.0132003 4.5786315 6.9102545 3.8225055 2.4493438 * 16 C 17 C 18 C 19 O 20 H 1 C 6.5807214 6.2200266 4.9471795 7.9421263 3.4545610 2 C 7.0374033 6.4011548 5.0335287 8.3957703 2.1756457 * 3 C 8.4378847 7.7532474 6.3747536 9.7928871 1.0997915 * 4 C 9.3249034 8.7918936 7.4385884 10.6903202 2.1897484 * 5 C 9.0267315 8.7040528 7.4221288 10.3804134 3.4637193 6 C 7.7297403 7.4953172 6.2660669 9.0740418 3.8057863 7 O 10.6687404 10.0955775 8.7302986 12.0336171 2.7245003 * 8 O 6.3957303 5.5425105 4.1609832 7.7130140 2.5588205 * 9 C 5.1932186 4.9951672 3.8432460 6.5427016 4.6896910 10 O 5.1330837 5.2669993 4.3438171 6.4091384 5.7815514 11 C 4.2448365 3.7486441 2.4728428 * 5.6076472 4.8076574 12 C 2.7964896 * 2.4324305 * 1.4093234 * 4.1599194 6.1994562 13 C 5.0471164 4.2015951 2.8181661 * 6.3603417 3.9081914 14 C 2.4132432 * 2.8064407 * 2.4258704 * 3.6869097 7.2668540 15 C 1.4070112 * 2.4450135 * 2.7976404 * 2.4431439 * 8.5660065 16 C 0.0000000 1.4064866 * 2.4052823 * 1.3654806 * 8.9304668 17 C 1.4064866 * 0.0000000 1.3835125 * 2.3474941 * 8.1007545 18 C 2.4052823 * 1.3835125 * 0.0000000 3.6179689 6.7197207 19 O 1.3654806 * 2.3474941 * 3.6179689 0.0000000 10.2599581 20 H 8.9304668 8.1007545 6.7197207 10.2599581 0.0000000 21 H 9.8739186 9.6447923 8.3978676 11.2117904 4.4000174 22 H 10.8704214 10.1842261 8.8033744 12.2274811 2.3190727 * 23 H 4.9309156 3.8421593 2.5348957 * 6.1467438 4.4220473 24 H 3.4341834 3.9155521 3.4192768 4.6192992 7.1728126 25 H 2.1881679 * 3.4455429 3.8944660 2.7398904 * 9.4115829 26 H 2.1807427 * 1.0966509 * 2.1547673 * 2.5753248 * 8.6551376 27 H 3.4094105 2.1563862 * 1.1031248 * 4.5023868 6.1777724 28 H 1.8871300 * 3.1390149 4.2875873 0.9496115 * 10.7680604 21 H 22 H 23 H 24 H 25 H 1 C 3.4554653 4.6187990 3.8328194 4.0026232 6.4477695 2 C 3.9221562 3.8334144 3.2381312 5.0073861 7.3028128 3 C 3.4748666 2.4371918 * 4.3383074 6.3552147 8.6960648 4 C 2.2249212 * 1.8866595 * 5.6165077 6.8326652 9.2911560 5 C 1.0961844 * 3.1535657 6.0167898 6.1649135 8.6705529 6 C 2.1540654 * 4.2223838 5.1887929 4.8030302 7.3092458 7 O 2.6449721 * 0.9506008 * 6.7698722 8.1835504 10.6488208 8 O 5.2966046 4.7070635 1.9840953 * 5.0550253 7.0619468 9 C 4.6906732 6.0782685 3.5005838 2.5456081 * 4.9702517 10 O 4.9369591 6.9305074 4.5650054 1.8995414 * 4.3993708 11 C 5.9252681 6.6329405 2.1970162 * 2.6836888 * 4.6344755 12 C 7.2295657 8.0788278 2.7363454 * 2.1581601 * 3.4164139 13 C 6.0692990 5.9984978 1.0998622 * 4.0462697 5.8289588 14 C 7.5556827 8.9468882 4.1382267 1.1097431 * 2.1487713 * 15 C 8.9178266 10.3124088 5.0545099 2.1853454 * 1.0968721 * 16 C 9.8739186 10.8704214 4.9309156 3.4341834 2.1881679 * 17 C 9.6447923 10.1842261 3.8421593 3.9155521 3.4455429 18 C 8.3978676 8.8033744 2.5348957 * 3.4192768 3.8944660 19 O 11.2117904 12.2274811 6.1467438 4.6192992 2.7398904 * 20 H 4.4000174 2.3190727 * 4.4220473 7.1728126 9.4115829 21 H 0.0000000 3.5727823 7.0964815 6.8361415 9.3342939 22 H 3.5727823 0.0000000 6.6593002 8.6189406 11.0334438 23 H 7.0964815 6.6593002 0.0000000 4.6982348 6.1057376 24 H 6.8361415 8.6189406 4.6982348 0.0000000 2.5068183 * 25 H 9.3342939 11.0334438 6.1057376 2.5068183 * 0.0000000 26 H 10.5520057 10.8282135 4.2567449 5.0121491 4.3573543 27 H 8.4279905 8.3782740 1.7731666 * 4.3193736 4.9974760 28 H 11.3671458 12.6413505 6.8173177 4.5943762 2.3389627 * 26 H 27 H 28 H 1 C 7.1019459 4.9966019 8.2208562 2 C 7.1274910 4.7695616 8.8132727 3 C 8.4248057 6.0025847 10.2224164 4 C 9.5501733 7.1978613 11.0264515 5 C 9.5758023 7.3921402 10.5998727 6 C 8.4169426 6.3670477 9.2626720 7 O 10.8172757 8.4203820 12.3823198 8 O 6.1271859 3.6713455 8.2519307 9 C 5.9631640 4.1633301 6.7730598 10 O 6.3212830 4.9094238 6.4675106 11 C 4.6267402 2.6808576 * 6.0132003 12 C 3.4258269 2.1705762 * 4.5786315 13 C 4.8393512 2.4479978 * 6.9102545 14 C 3.9030916 3.4224385 3.8225055 15 C 3.4411518 3.9006953 2.4493438 * 16 C 2.1807427 * 3.4094105 1.8871300 * 17 C 1.0966509 * 2.1563862 * 3.1390149 18 C 2.1547673 * 1.1031248 * 4.2875873 19 O 2.5753248 * 4.5023868 0.9496115 * 20 H 8.6551376 6.1777724 10.7680604 21 H 10.5520057 8.4279905 11.3671458 22 H 10.8282135 8.3782740 12.6413505 23 H 4.2567449 1.7731666 * 6.8173177 24 H 5.0121491 4.3193736 4.5943762 25 H 4.3573543 4.9974760 2.3389627 * 26 H 0.0000000 2.4840907 * 3.5034161 27 H 2.4840907 * 0.0000000 5.2570502 28 H 3.5034161 5.2570502 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 26156 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 98.51% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 98.02% --------------------------- U-PM3 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 -113.4471852801 -113.4471852801 0.010985946 0.000000000 0 0 2 1 -113.4484834816 -0.0012982015 0.004378758 0.000000000 0 0 3 2 -113.4486628188 -0.0001793372 0.002087773 0.000000000 0 0 4 3 -113.4486956950 -0.0000328763 0.001192508 0.000000000 0 0 5 0 -113.4487030228 -0.0000073278 0.001629233 0.000000000 0 0 6 1 -113.4487059084 -0.0000028855 0.000225124 0.000000000 0 0 7 2 -113.4487059743 -0.0000000659 0.000204472 0.000000000 0 0 8 3 -113.4487060243 -0.0000000501 0.000188548 0.000000000 0 0 9 4 -113.4487060655 -0.0000000412 0.000173859 0.000000000 0 0 10 5 -113.4487061002 -0.0000000347 0.000160331 0.000000000 0 0 11 6 -113.4487061298 -0.0000000296 0.000147889 0.000000000 0 0 12 7 -113.4487061551 -0.0000000253 0.000136454 0.000000000 0 0 13 8 -113.4487061769 -0.0000000218 0.000125952 0.000000000 0 0 14 9 -113.4487061958 -0.0000000188 0.000116310 0.000000000 0 0 15 10 -113.4487062121 -0.0000000163 0.000107457 0.000000000 0 0 16 11 -113.4487062262 -0.0000000142 0.000099330 0.000000000 0 0 17 12 -113.4487062385 -0.0000000123 0.000091868 0.000000000 0 0 18 13 -113.4487062492 -0.0000000107 0.000085013 0.000000000 0 0 19 14 -113.4487062586 -0.0000000093 0.000078716 0.000000000 0 0 20 15 -113.4487062668 -0.0000000082 0.000072927 0.000000000 0 0 21 16 -113.4487062739 -0.0000000071 0.000067604 0.000000000 0 0 22 17 -113.4487062802 -0.0000000063 0.000062707 0.000000000 0 0 23 18 -113.4487062857 -0.0000000055 0.000058199 0.000000000 0 0 24 19 -113.4487062905 -0.0000000048 0.000054046 0.000000000 0 0 25 20 -113.4487062947 -0.0000000042 0.000050220 0.000000000 0 0 26 21 -113.4487062985 -0.0000000037 0.000046692 0.000000000 0 0 27 22 -113.4487063017 -0.0000000033 0.000043436 0.000000000 0 0 28 23 -113.4487063046 -0.0000000029 0.000040431 0.000000000 0 0 29 24 -113.4487063072 -0.0000000026 0.000037654 0.000000000 0 0 30 25 -113.4487063095 -0.0000000023 0.000035087 0.000000000 0 0 31 26 -113.4487063115 -0.0000000020 0.000032713 0.000000000 0 0 32 27 -113.4487063132 -0.0000000018 0.000030516 0.000000000 0 0 33 28 -113.4487063148 -0.0000000016 0.000028480 0.000000000 0 0 34 29 -113.4487063162 -0.0000000014 0.000026642 0.000000000 0 0 35 30 -113.4487063174 -0.0000000012 0.000025068 0.000000000 0 0 36 31 -113.4487063185 -0.0000000011 0.000023593 0.000000000 0 0 37 32 -113.4487063195 -0.0000000010 0.000022208 0.000000000 0 0 38 33 -113.4487063203 -0.0000000009 0.000020909 0.000000000 0 0 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL U-PM3 ENERGY IS -113.4487063203 AFTER 38 ITERATIONS HEAT OF FORMATION IS -42.19163 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.600 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.28 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.3 SECONDS, CPU UTILIZATION IS 98.26% NSERCH= 4 ENERGY= -113.4487063 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0014016 -0.0011594 0.0000000 2 C 6.0 0.0000633 0.0057122 0.0000000 3 C 6.0 0.0001587 -0.0010366 0.0000000 4 C 6.0 0.0022182 -0.0010603 0.0000000 5 C 6.0 -0.0006846 0.0009183 0.0000000 6 C 6.0 0.0014123 -0.0000347 0.0000000 7 O 8.0 -0.0011496 0.0002497 0.0000000 8 O 8.0 0.0018149 0.0007737 0.0000000 9 C 6.0 0.0013625 0.0010179 0.0000000 10 O 8.0 0.0004857 0.0001229 0.0000000 11 C 6.0 -0.0018036 0.0084490 0.0000000 12 C 6.0 -0.0024375 -0.0063430 0.0000000 13 C 6.0 -0.0000280 -0.0046254 0.0000000 14 C 6.0 -0.0014069 0.0006602 0.0000000 15 C 6.0 -0.0007255 -0.0009944 0.0000000 16 C 6.0 0.0007316 0.0008438 0.0000000 17 C 6.0 -0.0013150 -0.0022612 0.0000000 18 C 6.0 0.0007382 0.0027947 0.0000000 19 O 8.0 0.0014527 -0.0010417 0.0000000 20 H 1.0 0.0015909 -0.0004952 0.0000000 21 H 1.0 -0.0018959 0.0002807 0.0000000 22 H 1.0 0.0010665 0.0000198 0.0000000 23 H 1.0 0.0001616 -0.0001446 0.0000000 24 H 1.0 -0.0000635 0.0003142 0.0000000 25 H 1.0 -0.0010252 -0.0002197 0.0000000 26 H 1.0 0.0008020 -0.0005011 0.0000000 27 H 1.0 0.0002050 -0.0025185 0.0000000 28 H 1.0 -0.0003271 0.0002787 0.0000000 MAXIMUM GRADIENT = 0.0084490 RMS GRADIENT = 0.0016793 NSERCH: 4 E= -113.4487063203 GRAD. MAX= 0.0084490 R.M.S.= 0.0016793 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0007635498 PREDICTED ENERGY CHANGE WAS -0.0009765745 RATIO= 0.782 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.163971 RADIUS OF STEP TAKEN= 0.16397 CURRENT TRUST RADIUS= 0.35735 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0610455642 -1.5496739036 0.0000000000 C 6.0 0.0980678539 -2.3548289226 0.0000000000 C 6.0 0.0268802018 -3.7611205020 0.0000000000 C 6.0 -1.2336152386 -4.3864177288 0.0000000000 C 6.0 -2.4279511728 -3.6224169415 0.0000000000 C 6.0 -2.2333780280 -2.2727675909 0.0000000000 O 8.0 -1.3884600547 -5.7386749146 0.0000000000 O 8.0 1.3653666578 -1.8162021792 0.0000000000 C 6.0 -0.9680261255 -0.0751165666 0.0000000000 O 8.0 -1.9578928390 0.6379566414 0.0000000000 C 6.0 0.4295814781 0.4345097659 0.0000000000 C 6.0 0.7280710118 1.8609907350 0.0000000000 C 6.0 1.4612552695 -0.4623558857 0.0000000000 C 6.0 -0.3054746833 2.8141935931 0.0000000000 C 6.0 -0.0217241674 4.1724934274 0.0000000000 C 6.0 1.3175532202 4.5978759842 0.0000000000 C 6.0 2.3661556017 3.6614070217 0.0000000000 C 6.0 2.0624196263 2.3090960624 0.0000000000 O 8.0 1.6875232700 5.9125722383 0.0000000000 H 1.0 0.9508008493 -4.3532288279 0.0000000000 H 1.0 -3.4255771262 -4.0720083675 0.0000000000 H 1.0 -0.5273945703 -6.1381063314 0.0000000000 H 1.0 2.5285057315 -0.1987073602 0.0000000000 H 1.0 -1.3515418809 2.4463154540 0.0000000000 H 1.0 -0.8445808621 4.8965381105 0.0000000000 H 1.0 3.4080445801 3.9977585607 0.0000000000 H 1.0 2.8785340053 1.5717941783 0.0000000000 H 1.0 0.8979029555 6.4381242494 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0610455642 -1.5496739036 0.0000000000 C 6.0 0.0980678539 -2.3548289226 0.0000000000 C 6.0 0.0268802018 -3.7611205020 0.0000000000 C 6.0 -1.2336152386 -4.3864177288 0.0000000000 C 6.0 -2.4279511728 -3.6224169415 0.0000000000 C 6.0 -2.2333780280 -2.2727675909 0.0000000000 O 8.0 -1.3884600547 -5.7386749146 0.0000000000 O 8.0 1.3653666578 -1.8162021792 0.0000000000 C 6.0 -0.9680261255 -0.0751165666 0.0000000000 O 8.0 -1.9578928390 0.6379566414 0.0000000000 C 6.0 0.4295814781 0.4345097659 0.0000000000 C 6.0 0.7280710118 1.8609907350 0.0000000000 C 6.0 1.4612552695 -0.4623558857 0.0000000000 C 6.0 -0.3054746833 2.8141935931 0.0000000000 C 6.0 -0.0217241674 4.1724934274 0.0000000000 C 6.0 1.3175532202 4.5978759842 0.0000000000 C 6.0 2.3661556017 3.6614070217 0.0000000000 C 6.0 2.0624196263 2.3090960624 0.0000000000 O 8.0 1.6875232700 5.9125722383 0.0000000000 H 1.0 0.9508008493 -4.3532288279 0.0000000000 H 1.0 -3.4255771262 -4.0720083675 0.0000000000 H 1.0 -0.5273945703 -6.1381063314 0.0000000000 H 1.0 2.5285057315 -0.1987073602 0.0000000000 H 1.0 -1.3515418809 2.4463154540 0.0000000000 H 1.0 -0.8445808621 4.8965381105 0.0000000000 H 1.0 3.4080445801 3.9977585607 0.0000000000 H 1.0 2.8785340053 1.5717941783 0.0000000000 H 1.0 0.8979029555 6.4381242494 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4113180 * 2.4645646 * 2.8419880 * 2.4828803 * 2 C 1.4113180 * 0.0000000 1.4080922 * 2.4291424 * 2.8262257 * 3 C 2.4645646 * 1.4080922 * 0.0000000 1.4070698 * 2.4587468 * 4 C 2.8419880 * 2.4291424 * 1.4070698 * 0.0000000 1.4177925 * 5 C 2.4828803 * 2.8262257 * 2.4587468 * 1.4177925 * 0.0000000 6 C 1.3773990 * 2.3328896 * 2.7062819 * 2.3381708 * 1.3636026 * 7 O 4.2017770 3.6959679 2.4318531 * 1.3610938 * 2.3577722 * 8 O 2.4410067 * 1.3770131 * 2.3609857 * 3.6552312 4.2013893 9 C 1.4774884 * 2.5166734 * 3.8179135 4.3194740 3.8359772 10 O 2.3643313 * 3.6309420 4.8260961 5.0763093 4.2862265 11 C 2.4817240 * 2.8089698 * 4.2149118 5.0997613 4.9622724 12 C 3.8514376 4.2626329 5.6656688 6.5481544 6.3267872 13 C 2.7466820 * 2.3323238 * 3.5971210 4.7603139 5.0111788 14 C 4.4287952 5.1847508 6.5837083 7.2601824 6.7775262 15 C 5.8157878 6.5284215 7.9337628 8.6442837 8.1578524 16 C 6.5916691 7.0588420 8.4580529 9.3394857 9.0333836 17 C 6.2370724 6.4295658 7.7824241 8.8162256 8.7199513 18 C 4.9644879 5.0607187 6.4024175 7.4628246 7.4395078 19 O 7.9523423 8.4188058 9.8151957 10.7052438 10.3852370 20 H 3.4507168 2.1727300 * 1.0973703 * 2.1846682 * 3.4568846 21 H 3.4573372 3.9197933 3.4664265 2.2143961 * 1.0942532 * 22 H 4.6193609 3.8346305 2.4407544 * 1.8886928 * 3.1529048 23 H 3.8353604 3.2489827 4.3530355 5.6294291 6.0239731 24 H 4.0065345 5.0152124 6.3586405 6.8337508 6.1634544 25 H 6.4498454 7.3123806 8.7014078 9.2911042 8.6648518 26 H 7.1236770 7.1631916 8.4635972 9.5832885 9.5982249 27 H 5.0263158 4.8113783 6.0474712 7.2394793 7.4255380 28 H 8.2244999 8.8292560 10.2363702 11.0324104 10.5960273 6 C 7 O 8 O 9 C 10 O 1 C 1.3773990 * 4.2017770 2.4410067 * 1.4774884 * 2.3643313 * 2 C 2.3328896 * 3.6959679 1.3770131 * 2.5166734 * 3.6309420 3 C 2.7062819 * 2.4318531 * 2.3609857 * 3.8179135 4.8260961 4 C 2.3381708 * 1.3610938 * 3.6552312 4.3194740 5.0763093 5 C 1.3636026 * 2.3577722 * 4.2013893 3.8359772 4.2862265 6 C 0.0000000 3.5674080 3.6275908 2.5358993 * 2.9237318 * 7 O 3.5674080 0.0000000 4.7926354 5.6791424 6.4020062 8 O 3.6275908 4.7926354 0.0000000 2.9113744 * 4.1312164 9 C 2.5358993 * 5.6791424 2.9113744 * 0.0000000 1.2199629 * 10 O 2.9237318 * 6.4020062 4.1312164 1.2199629 * 0.0000000 11 C 3.7974602 6.4353309 2.4374983 * 1.4876243 * 2.3961269 * 12 C 5.0850898 7.8888923 3.7320093 2.5739575 * 2.9513072 * 13 C 4.1143536 5.9967008 1.3572378 * 2.4599517 * 3.5918326 14 C 5.4400354 8.6211610 4.9226290 2.9643022 * 2.7324884 * 15 C 6.8141619 10.0049600 6.1472348 4.3517443 4.0300992 16 C 7.7340065 10.6848862 6.4142564 5.2019931 5.1390182 17 C 7.5080049 10.1221875 5.5682835 5.0078315 5.2762342 18 C 6.2807127 8.7564370 4.1837744 3.8559138 4.3538051 19 O 9.0759713 12.0504454 7.7354857 6.5501420 6.4117570 20 H 3.8035923 2.7187502 * 2.5706748 * 4.6887249 5.7768877 21 H 2.1583804 * 2.6320379 * 5.2954512 4.6919826 4.9333424 22 H 4.2250708 0.9491993 * 4.7181989 6.0789803 6.9254137 23 H 5.1939641 6.7848258 1.9922806 * 3.4987154 4.5637461 24 H 4.8007687 8.1850736 5.0547649 2.5504321 * 1.9073078 * 25 H 7.3025819 10.6491108 7.0671600 4.9731870 4.4017019 26 H 8.4347583 10.8537825 6.1623593 5.9781524 6.3309994 27 H 6.3962723 8.4646439 3.7105518 4.1842968 4.9257565 28 H 9.2565953 12.3895881 8.2675527 6.7752489 6.4650997 11 C 12 C 13 C 14 C 15 C 1 C 2.4817240 * 3.8514376 2.7466820 * 4.4287952 5.8157878 2 C 2.8089698 * 4.2626329 2.3323238 * 5.1847508 6.5284215 3 C 4.2149118 5.6656688 3.5971210 6.5837083 7.9337628 4 C 5.0997613 6.5481544 4.7603139 7.2601824 8.6442837 5 C 4.9622724 6.3267872 5.0111788 6.7775262 8.1578524 6 C 3.7974602 5.0850898 4.1143536 5.4400354 6.8141619 7 O 6.4353309 7.8888923 5.9967008 8.6211610 10.0049600 8 O 2.4374983 * 3.7320093 1.3572378 * 4.9226290 6.1472348 9 C 1.4876243 * 2.5739575 * 2.4599517 * 2.9643022 * 4.3517443 10 O 2.3961269 * 2.9513072 * 3.5918326 2.7324884 * 4.0300992 11 C 0.0000000 1.4573757 * 1.3670109 * 2.4906229 * 3.7651293 12 C 1.4573757 * 0.0000000 2.4362879 * 1.4059916 * 2.4300694 * 13 C 1.3670109 * 2.4362879 * 0.0000000 3.7225141 4.8663185 14 C 2.4906229 * 1.4059916 * 3.7225141 0.0000000 1.3876213 * 15 C 3.7651293 2.4300694 * 4.8663185 1.3876213 * 0.0000000 16 C 4.2570074 2.7996482 * 5.0622719 2.4115850 * 1.4052097 * 17 C 3.7634008 2.4340953 * 4.2218793 2.8027449 * 2.4419621 * 18 C 2.4860077 * 1.4075811 * 2.8359028 * 2.4211664 * 2.7956940 * 19 O 5.6206393 4.1636356 6.3789424 3.6840183 2.4391394 * 20 H 4.8160264 6.2182098 3.9242141 7.2766869 8.5810107 21 H 5.9305104 7.2424631 6.0754195 7.5600805 8.9195305 22 H 6.6419188 8.0970209 6.0140561 8.9550501 10.3229923 23 H 2.1923610 * 2.7356757 * 1.0993335 * 4.1363048 5.0607380 24 H 2.6869616 * 2.1604154 * 4.0462571 1.1088692 * 2.1790148 * 25 H 4.6403865 3.4187398 5.8339202 2.1509984 * 1.0960538 * 26 H 4.6441344 3.4275407 4.8664781 3.8975699 3.4342169 27 H 2.7001452 * 2.1698216 * 2.4792026 * 3.4178162 3.8955274 28 H 6.0218529 4.5802832 6.9234379 3.8185064 2.4451579 * 16 C 17 C 18 C 19 O 20 H 1 C 6.5916691 6.2370724 4.9644879 7.9523423 3.4507168 2 C 7.0588420 6.4295658 5.0607187 8.4188058 2.1727300 * 3 C 8.4580529 7.7824241 6.4024175 9.8151957 1.0973703 * 4 C 9.3394857 8.8162256 7.4628246 10.7052438 2.1846682 * 5 C 9.0333836 8.7199513 7.4395078 10.3852370 3.4568846 6 C 7.7340065 7.5080049 6.2807127 9.0759713 3.8035923 7 O 10.6848862 10.1221875 8.7564370 12.0504454 2.7187502 * 8 O 6.4142564 5.5682835 4.1837744 7.7354857 2.5706748 * 9 C 5.2019931 5.0078315 3.8559138 6.5501420 4.6887249 10 O 5.1390182 5.2762342 4.3538051 6.4117570 5.7768877 11 C 4.2570074 3.7634008 2.4860077 * 5.6206393 4.8160264 12 C 2.7996482 * 2.4340953 * 1.4075811 * 4.1636356 6.2182098 13 C 5.0622719 4.2218793 2.8359028 * 6.3789424 3.9242141 14 C 2.4115850 * 2.8027449 * 2.4211664 * 3.6840183 7.2766869 15 C 1.4052097 * 2.4419621 * 2.7956940 * 2.4391394 * 8.5810107 16 C 0.0000000 1.4058951 * 2.4069357 * 1.3657614 * 8.9586151 17 C 1.4058951 * 0.0000000 1.3860016 * 2.3512309 * 8.1386496 18 C 2.4069357 * 1.3860016 * 0.0000000 3.6229253 6.7544259 19 O 1.3657614 * 2.3512309 * 3.6229253 0.0000000 10.2922025 20 H 8.9586151 8.1386496 6.7544259 10.2922025 0.0000000 21 H 9.8825189 9.6617742 8.4164483 11.2176488 4.3854041 22 H 10.8933534 10.2177833 8.8352909 12.2525391 2.3175093 * 23 H 4.9470817 3.8635270 2.5507478 * 6.1688727 4.4440073 24 H 3.4283059 3.9112303 3.4167181 4.6098648 7.1787593 25 H 2.1826642 * 3.4401130 3.8917230 2.7283469 * 9.4223980 26 H 2.1749241 * 1.0948356 * 2.1592331 * 2.5742387 * 8.7050007 27 H 3.4049717 2.1515142 * 1.0998440 * 4.5012066 6.2307345 28 H 1.8874904 * 3.1410069 4.2901017 0.9485279 * 10.7914827 21 H 22 H 23 H 24 H 25 H 1 C 3.4573372 4.6193609 3.8353604 4.0065345 6.4498454 2 C 3.9197933 3.8346305 3.2489827 5.0152124 7.3123806 3 C 3.4664265 2.4407544 * 4.3530355 6.3586405 8.7014078 4 C 2.2143961 * 1.8886928 * 5.6294291 6.8337508 9.2911042 5 C 1.0942532 * 3.1529048 6.0239731 6.1634544 8.6648518 6 C 2.1583804 * 4.2250708 5.1939641 4.8007687 7.3025819 7 O 2.6320379 * 0.9491993 * 6.7848258 8.1850736 10.6491108 8 O 5.2954512 4.7181989 1.9922806 * 5.0547649 7.0671600 9 C 4.6919826 6.0789803 3.4987154 2.5504321 * 4.9731870 10 O 4.9333424 6.9254137 4.5637461 1.9073078 * 4.4017019 11 C 5.9305104 6.6419188 2.1923610 * 2.6869616 * 4.6403865 12 C 7.2424631 8.0970209 2.7356757 * 2.1604154 * 3.4187398 13 C 6.0754195 6.0140561 1.0993335 * 4.0462571 5.8339202 14 C 7.5600805 8.9550501 4.1363048 1.1088692 * 2.1509984 * 15 C 8.9195305 10.3229923 5.0607380 2.1790148 * 1.0960538 * 16 C 9.8825189 10.8933534 4.9470817 3.4283059 2.1826642 * 17 C 9.6617742 10.2177833 3.8635270 3.9112303 3.4401130 18 C 8.4164483 8.8352909 2.5507478 * 3.4167181 3.8917230 19 O 11.2176488 12.2525391 6.1688727 4.6098648 2.7283469 * 20 H 4.3854041 2.3175093 * 4.4440073 7.1787593 9.4223980 21 H 0.0000000 3.5592447 7.1030672 6.8403339 9.3325435 22 H 3.5592447 0.0000000 6.6794451 8.6238922 11.0392022 23 H 7.1030672 6.6794451 0.0000000 4.6958402 6.1105842 24 H 6.8403339 8.6238922 4.6958402 0.0000000 2.5021192 * 25 H 9.3325435 11.0392022 6.1105842 2.5021192 * 0.0000000 26 H 10.5744751 10.8730602 4.2876468 5.0060602 4.3465651 27 H 8.4613429 8.4286959 1.8047702 * 4.3195288 4.9915435 28 H 11.3646543 12.6567393 6.8342080 4.5819799 2.3265291 * 26 H 27 H 28 H 1 C 7.1236770 5.0263158 8.2244999 2 C 7.1631916 4.8113783 8.8292560 3 C 8.4635972 6.0474712 10.2363702 4 C 9.5832885 7.2394793 11.0324104 5 C 9.5982249 7.4255380 10.5960273 6 C 8.4347583 6.3962723 9.2565953 7 O 10.8537825 8.4646439 12.3895881 8 O 6.1623593 3.7105518 8.2675527 9 C 5.9781524 4.1842968 6.7752489 10 O 6.3309994 4.9257565 6.4650997 11 C 4.6441344 2.7001452 * 6.0218529 12 C 3.4275407 2.1698216 * 4.5802832 13 C 4.8664781 2.4792026 * 6.9234379 14 C 3.8975699 3.4178162 3.8185064 15 C 3.4342169 3.8955274 2.4451579 * 16 C 2.1749241 * 3.4049717 1.8874904 * 17 C 1.0948356 * 2.1515142 * 3.1410069 18 C 2.1592331 * 1.0998440 * 4.2901017 19 O 2.5742387 * 4.5012066 0.9485279 * 20 H 8.7050007 6.2307345 10.7914827 21 H 10.5744751 8.4613429 11.3646543 22 H 10.8730602 8.4286959 12.6567393 23 H 4.2876468 1.8047702 * 6.8342080 24 H 5.0060602 4.3195288 4.5819799 25 H 4.3465651 4.9915435 2.3265291 * 26 H 0.0000000 2.4830797 * 3.5008850 27 H 2.4830797 * 0.0000000 5.2539573 28 H 3.5008850 5.2539573 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 26156 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.3 SECONDS, CPU UTILIZATION IS 97.84% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.3 SECONDS, CPU UTILIZATION IS 97.84% --------------------------- U-PM3 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 -113.4485093872 -113.4485093872 0.005425052 0.000000000 0 0 2 1 -113.4489595129 -0.0004501257 0.002264939 0.000000000 0 0 3 2 -113.4490208812 -0.0000613683 0.001244559 0.000000000 0 0 4 3 -113.4490320323 -0.0000111511 0.001052905 0.000000000 0 0 5 0 -113.4490349774 -0.0000029452 0.006091018 0.000000000 0 0 6 1 -113.4490391579 -0.0000041805 0.000521923 0.000000000 0 0 7 2 -113.4490395977 -0.0000004397 0.000452625 0.000000000 0 0 8 3 -113.4490398640 -0.0000002663 0.000408154 0.000000000 0 0 9 0 -113.4490400678 -0.0000002038 0.004854490 0.000000000 0 0 10 1 -113.4490401714 -0.0000001037 0.001164776 0.000000000 0 0 11 2 -113.4490411020 -0.0000009305 0.000353809 0.000000000 0 0 12 3 -113.4490413172 -0.0000002153 0.000216548 0.000000000 0 0 13 0 -113.4490414024 -0.0000000852 0.000344265 0.000000000 0 0 14 1 -113.4490414836 -0.0000000811 0.000080746 0.000000000 0 0 15 2 -113.4490414946 -0.0000000111 0.000075289 0.000000000 0 0 16 3 -113.4490415040 -0.0000000094 0.000070607 0.000000000 0 0 17 4 -113.4490415124 -0.0000000083 0.000066356 0.000000000 0 0 18 5 -113.4490415198 -0.0000000074 0.000062678 0.000000000 0 0 19 6 -113.4490415264 -0.0000000066 0.000059219 0.000000000 0 0 20 7 -113.4490415323 -0.0000000059 0.000055960 0.000000000 0 0 21 8 -113.4490415376 -0.0000000053 0.000052886 0.000000000 0 0 22 9 -113.4490415424 -0.0000000048 0.000049986 0.000000000 0 0 23 10 -113.4490415467 -0.0000000043 0.000047251 0.000000000 0 0 24 11 -113.4490415506 -0.0000000039 0.000044672 0.000000000 0 0 25 12 -113.4490415540 -0.0000000035 0.000042240 0.000000000 0 0 26 13 -113.4490415571 -0.0000000031 0.000039946 0.000000000 0 0 27 14 -113.4490415599 -0.0000000028 0.000037783 0.000000000 0 0 28 15 -113.4490415624 -0.0000000025 0.000035743 0.000000000 0 0 29 16 -113.4490415647 -0.0000000023 0.000033818 0.000000000 0 0 30 17 -113.4490415667 -0.0000000020 0.000032002 0.000000000 0 0 31 18 -113.4490415685 -0.0000000018 0.000030288 0.000000000 0 0 32 19 -113.4490415702 -0.0000000016 0.000028670 0.000000000 0 0 33 20 -113.4490415717 -0.0000000015 0.000027142 0.000000000 0 0 34 21 -113.4490415730 -0.0000000013 0.000025700 0.000000000 0 0 35 22 -113.4490415742 -0.0000000012 0.000024337 0.000000000 0 0 36 23 -113.4490415753 -0.0000000011 0.000023049 0.000000000 0 0 37 24 -113.4490415762 -0.0000000010 0.000021831 0.000000000 0 0 38 25 -113.4490415771 -0.0000000009 0.000020681 0.000000000 0 0 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL U-PM3 ENERGY IS -113.4490415771 AFTER 38 ITERATIONS HEAT OF FORMATION IS -42.40202 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.564 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.28 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 98.08% NSERCH= 5 ENERGY= -113.4490416 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000674 -0.0003812 0.0000000 2 C 6.0 0.0001880 0.0001867 0.0000000 3 C 6.0 -0.0005914 0.0000956 0.0000000 4 C 6.0 0.0008746 -0.0001580 0.0000000 5 C 6.0 -0.0000717 0.0002408 0.0000000 6 C 6.0 0.0001000 0.0006595 0.0000000 7 O 8.0 0.0004085 -0.0005597 0.0000000 8 O 8.0 -0.0003055 0.0000622 0.0000000 9 C 6.0 0.0004338 -0.0005013 0.0000000 10 O 8.0 -0.0005022 -0.0004700 0.0000000 11 C 6.0 -0.0012063 0.0016882 0.0000000 12 C 6.0 0.0004428 -0.0011552 0.0000000 13 C 6.0 0.0012863 -0.0005486 0.0000000 14 C 6.0 -0.0003893 0.0005939 0.0000000 15 C 6.0 -0.0001342 -0.0004068 0.0000000 16 C 6.0 -0.0000253 0.0005731 0.0000000 17 C 6.0 0.0004552 -0.0010373 0.0000000 18 C 6.0 0.0002154 0.0007889 0.0000000 19 O 8.0 -0.0004418 -0.0002621 0.0000000 20 H 1.0 0.0000668 0.0000198 0.0000000 21 H 1.0 -0.0002293 -0.0001027 0.0000000 22 H 1.0 -0.0002840 0.0001593 0.0000000 23 H 1.0 -0.0001777 -0.0002683 0.0000000 24 H 1.0 0.0001832 0.0012006 0.0000000 25 H 1.0 -0.0001581 -0.0001586 0.0000000 26 H 1.0 -0.0004715 -0.0001424 0.0000000 27 H 1.0 -0.0003709 0.0000962 0.0000000 28 H 1.0 0.0006371 -0.0002125 0.0000000 MAXIMUM GRADIENT = 0.0016882 RMS GRADIENT = 0.0004503 NSERCH: 5 E= -113.4490415771 GRAD. MAX= 0.0016882 R.M.S.= 0.0004503 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003352568 PREDICTED ENERGY CHANGE WAS -0.0003126363 RATIO= 1.072 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.061271 RADIUS OF STEP TAKEN= 0.06127 CURRENT TRUST RADIUS= 0.32794 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0582585521 -1.5486604851 0.0000000000 C 6.0 0.0996290829 -2.3562266984 0.0000000000 C 6.0 0.0254339478 -3.7621310039 0.0000000000 C 6.0 -1.2370759760 -4.3840251515 0.0000000000 C 6.0 -2.4296322693 -3.6187830202 0.0000000000 C 6.0 -2.2319231779 -2.2697244859 0.0000000000 O 8.0 -1.3958271152 -5.7355294675 0.0000000000 O 8.0 1.3682166516 -1.8189145084 0.0000000000 C 6.0 -0.9630723578 -0.0744085159 0.0000000000 O 8.0 -1.9518583129 0.6399425885 0.0000000000 C 6.0 0.4361980926 0.4319590007 0.0000000000 C 6.0 0.7333660171 1.8602371083 0.0000000000 C 6.0 1.4657150610 -0.4646767983 0.0000000000 C 6.0 -0.3024448046 2.8100476543 0.0000000000 C 6.0 -0.0231728252 4.1692573683 0.0000000000 C 6.0 1.3148521307 4.5979895703 0.0000000000 C 6.0 2.3659390575 3.6649066728 0.0000000000 C 6.0 2.0665476184 2.3104794221 0.0000000000 O 8.0 1.6787096526 5.9147196980 0.0000000000 H 1.0 0.9470641308 -4.3568613898 0.0000000000 H 1.0 -3.4275716418 -4.0666396612 0.0000000000 H 1.0 -0.5357348606 -6.1378980054 0.0000000000 H 1.0 2.5324472077 -0.1961798015 0.0000000000 H 1.0 -1.3468048935 2.4344613424 0.0000000000 H 1.0 -0.8472388318 4.8915784405 0.0000000000 H 1.0 3.4071027040 4.0044849443 0.0000000000 H 1.0 2.8837484685 1.5744711988 0.0000000000 H 1.0 0.8856457955 6.4361239836 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0582585521 -1.5486604851 0.0000000000 C 6.0 0.0996290829 -2.3562266984 0.0000000000 C 6.0 0.0254339478 -3.7621310039 0.0000000000 C 6.0 -1.2370759760 -4.3840251515 0.0000000000 C 6.0 -2.4296322693 -3.6187830202 0.0000000000 C 6.0 -2.2319231779 -2.2697244859 0.0000000000 O 8.0 -1.3958271152 -5.7355294675 0.0000000000 O 8.0 1.3682166516 -1.8189145084 0.0000000000 C 6.0 -0.9630723578 -0.0744085159 0.0000000000 O 8.0 -1.9518583129 0.6399425885 0.0000000000 C 6.0 0.4361980926 0.4319590007 0.0000000000 C 6.0 0.7333660171 1.8602371083 0.0000000000 C 6.0 1.4657150610 -0.4646767983 0.0000000000 C 6.0 -0.3024448046 2.8100476543 0.0000000000 C 6.0 -0.0231728252 4.1692573683 0.0000000000 C 6.0 1.3148521307 4.5979895703 0.0000000000 C 6.0 2.3659390575 3.6649066728 0.0000000000 C 6.0 2.0665476184 2.3104794221 0.0000000000 O 8.0 1.6787096526 5.9147196980 0.0000000000 H 1.0 0.9470641308 -4.3568613898 0.0000000000 H 1.0 -3.4275716418 -4.0666396612 0.0000000000 H 1.0 -0.5357348606 -6.1378980054 0.0000000000 H 1.0 2.5324472077 -0.1961798015 0.0000000000 H 1.0 -1.3468048935 2.4344613424 0.0000000000 H 1.0 -0.8472388318 4.8915784405 0.0000000000 H 1.0 3.4071027040 4.0044849443 0.0000000000 H 1.0 2.8837484685 1.5744711988 0.0000000000 H 1.0 0.8856457955 6.4361239836 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4116894 * 2.4645164 * 2.8409978 * 2.4831579 * 2 C 1.4116894 * 0.0000000 1.4078607 * 2.4287336 * 2.8268731 * 3 C 2.4645164 * 1.4078607 * 0.0000000 1.4073676 * 2.4592476 * 4 C 2.8409978 * 2.4287336 * 1.4073676 * 0.0000000 1.4169637 * 5 C 2.4831579 * 2.8268731 * 2.4592476 * 1.4169637 * 0.0000000 6 C 1.3774694 * 2.3331564 * 2.7060928 * 2.3366618 * 1.3634690 * 7 O 4.2004553 3.6954129 2.4319302 * 1.3607960 * 2.3557098 * 8 O 2.4414789 * 1.3776860 * 2.3620237 * 3.6561376 4.2027590 9 C 1.4773217 * 2.5171469 * 3.8179107 4.3183184 3.8358035 10 O 2.3640017 * 3.6312024 4.8257576 5.0745606 4.2854418 11 C 2.4811800 * 2.8084263 * 4.2141569 5.0983869 4.9620051 12 C 3.8510390 4.2638233 5.6667620 6.5477823 6.3264698 13 C 2.7469007 * 2.3332706 * 3.5982793 4.7609212 5.0121968 14 C 4.4237531 5.1818968 6.5803523 7.2545309 6.7716165 15 C 5.8108508 6.5266395 7.9315373 8.6389932 8.1513570 16 C 6.5888513 7.0595957 8.4589725 9.3375010 9.0297572 17 C 6.2375004 6.4335222 7.7870953 8.8185612 8.7206445 18 C 4.9656192 5.0642783 6.4064610 7.4652743 7.4412221 19 O 7.9494049 8.4203355 9.8170647 10.7035485 10.3810475 20 H 3.4506972 2.1727138 * 1.0968621 * 2.1843090 * 3.4564199 21 H 3.4574360 3.9200328 3.4664064 2.2133696 * 1.0938275 * 22 H 4.6188886 3.8346741 2.4411430 * 1.8889016 * 3.1516325 23 H 3.8369743 3.2533685 4.3590278 5.6344790 6.0279719 24 H 3.9935596 5.0042845 6.3467154 6.8193694 6.1493319 25 H 6.4436951 7.3093938 8.6976000 9.2837921 8.6562244 26 H 7.1257895 7.1692422 8.4708917 9.5883000 9.6011296 27 H 5.0292515 4.8168150 6.0538653 7.2446444 7.4297984 28 H 8.2180014 8.8274148 10.2344697 11.0264035 10.5873615 6 C 7 O 8 O 9 C 10 O 1 C 1.3774694 * 4.2004553 2.4414789 * 1.4773217 * 2.3640017 * 2 C 2.3331564 * 3.6954129 1.3776860 * 2.5171469 * 3.6312024 3 C 2.7060928 * 2.4319302 * 2.3620237 * 3.8179107 4.8257576 4 C 2.3366618 * 1.3607960 * 3.6561376 4.3183184 5.0745606 5 C 1.3634690 * 2.3557098 * 4.2027590 3.8358035 4.2854418 6 C 0.0000000 3.5652294 3.6282553 2.5356251 * 2.9231146 * 7 O 3.5652294 0.0000000 4.7937262 5.6776375 6.3996730 8 O 3.6282553 4.7937262 0.0000000 2.9117365 * 4.1314496 9 C 2.5356251 * 5.6776375 2.9117365 * 0.0000000 1.2198341 * 10 O 2.9231146 * 6.3996730 4.1314496 1.2198341 * 0.0000000 11 C 3.7970995 6.4338348 2.4362040 * 1.4880745 * 2.3970963 * 12 C 5.0842426 7.8885444 3.7335227 2.5730831 * 2.9494997 * 13 C 4.1146963 5.9975254 1.3577429 * 2.4599426 * 3.5916559 14 C 5.4338726 8.6152408 4.9212194 2.9591411 * 2.7257881 * 15 C 6.8072803 9.9994491 6.1476961 4.3465056 4.0219262 16 C 7.7294962 10.6831361 6.4171260 5.1981000 5.1320106 17 C 7.5073420 10.1251708 5.5738447 5.0064753 5.2719808 18 C 6.2813310 8.7593549 4.1880258 3.8556825 4.3518134 19 O 9.0707318 12.0491113 7.7398646 6.5458895 6.4034598 20 H 3.8029069 2.7184306 * 2.5726531 * 4.6891389 5.7768332 21 H 2.1583511 * 2.6292925 * 5.2964001 4.6916592 4.9325091 22 H 4.2237212 0.9495573 * 4.7200265 6.0785296 6.9241988 23 H 5.1960382 6.7908566 1.9971732 * 3.4976400 4.5615893 24 H 4.7867315 8.1701379 5.0460428 2.5380462 * 1.8937759 * 25 H 7.2939434 10.6412580 7.0667502 4.9673377 4.3927886 26 H 8.4358946 10.8598350 6.1700111 5.9779430 6.3276068 27 H 6.3990575 8.4705889 3.7164369 4.1853118 4.9250824 28 H 9.2472176 12.3836290 8.2691315 6.7679238 6.4534602 11 C 12 C 13 C 14 C 15 C 1 C 2.4811800 * 3.8510390 2.7469007 * 4.4237531 5.8108508 2 C 2.8084263 * 4.2638233 2.3332706 * 5.1818968 6.5266395 3 C 4.2141569 5.6667620 3.5982793 6.5803523 7.9315373 4 C 5.0983869 6.5477823 4.7609212 7.2545309 8.6389932 5 C 4.9620051 6.3264698 5.0121968 6.7716165 8.1513570 6 C 3.7970995 5.0842426 4.1146963 5.4338726 6.8072803 7 O 6.4338348 7.8885444 5.9975254 8.6152408 9.9994491 8 O 2.4362040 * 3.7335227 1.3577429 * 4.9212194 6.1476961 9 C 1.4880745 * 2.5730831 * 2.4599426 * 2.9591411 * 4.3465056 10 O 2.3970963 * 2.9494997 * 3.5916559 2.7257881 * 4.0219262 11 C 0.0000000 1.4588650 * 1.3652329 * 2.4901604 * 3.7654244 12 C 1.4588650 * 0.0000000 2.4375315 * 1.4053626 * 2.4297995 * 13 C 1.3652329 * 2.4375315 * 0.0000000 3.7215870 4.8672511 14 C 2.4901604 * 1.4053626 * 3.7215870 0.0000000 1.3876036 * 15 C 3.7654244 2.4297995 * 4.8672511 1.3876036 * 0.0000000 16 C 4.2576805 2.7988238 * 5.0649137 2.4108890 * 1.4050345 * 17 C 3.7650831 2.4335421 * 4.2265663 2.8019737 * 2.4417668 * 18 C 2.4873437 * 1.4071572 * 2.8394527 * 2.4210935 * 2.7967815 * 19 O 5.6217880 4.1632324 6.3829512 3.6829284 2.4378357 * 20 H 4.8159926 6.2207701 3.9265888 7.2750160 8.5811457 21 H 5.9301017 7.2416345 6.0760506 7.5534923 8.9117861 22 H 6.6413609 8.0981962 6.0159156 8.9509863 10.3198920 23 H 2.1883370 * 2.7323147 * 1.1000037 * 4.1320717 5.0584815 24 H 2.6812526 * 2.1579723 * 4.0392166 1.1098437 * 2.1820905 * 25 H 4.6406267 3.4186755 5.8343145 2.1516438 * 1.0958250 * 26 H 4.6464197 3.4273410 4.8726166 3.8971045 3.4342307 27 H 2.7010807 * 2.1692872 * 2.4837358 * 3.4173786 3.8965506 28 H 6.0209634 4.5784200 6.9251377 3.8157553 2.4422603 * 16 C 17 C 18 C 19 O 20 H 1 C 6.5888513 6.2375004 4.9656192 7.9494049 3.4506972 2 C 7.0595957 6.4335222 5.0642783 8.4203355 2.1727138 * 3 C 8.4589725 7.7870953 6.4064610 9.8170647 1.0968621 * 4 C 9.3375010 8.8185612 7.4652743 10.7035485 2.1843090 * 5 C 9.0297572 8.7206445 7.4412221 10.3810475 3.4564199 6 C 7.7294962 7.5073420 6.2813310 9.0707318 3.8029069 7 O 10.6831361 10.1251708 8.7593549 12.0491113 2.7184306 * 8 O 6.4171260 5.5738447 4.1880258 7.7398646 2.5726531 * 9 C 5.1981000 5.0064753 3.8556825 6.5458895 4.6891389 10 O 5.1320106 5.2719808 4.3518134 6.4034598 5.7768332 11 C 4.2576805 3.7650831 2.4873437 * 5.6217880 4.8159926 12 C 2.7988238 * 2.4335421 * 1.4071572 * 4.1632324 6.2207701 13 C 5.0649137 4.2265663 2.8394527 * 6.3829512 3.9265888 14 C 2.4108890 * 2.8019737 * 2.4210935 * 3.6829284 7.2750160 15 C 1.4050345 * 2.4417668 * 2.7967815 * 2.4378357 * 8.5811457 16 C 0.0000000 1.4054990 * 2.4078515 * 1.3660785 * 8.9624006 17 C 1.4054990 * 0.0000000 1.3871223 * 2.3524334 * 8.1462856 18 C 2.4078515 * 1.3871223 * 0.0000000 3.6250471 6.7606713 19 O 1.3660785 * 2.3524334 * 3.6250471 0.0000000 10.2976057 20 H 8.9624006 8.1462856 6.7606713 10.2976057 0.0000000 21 H 9.8775697 9.6613444 8.4174221 11.2116744 4.3842521 22 H 10.8942166 10.2232427 8.8400767 12.2543608 2.3174953 * 23 H 4.9463722 3.8646751 2.5495888 * 6.1702480 4.4524949 24 H 3.4300543 3.9113250 3.4156034 4.6115005 7.1682564 25 H 2.1819330 * 3.4393656 3.8925857 2.7252952 * 9.4208897 26 H 2.1748012 * 1.0951416 * 2.1602645 * 2.5761093 * 8.7157273 27 H 3.4063322 2.1536126 * 1.0997842 * 4.5044284 6.2395074 28 H 1.8875795 * 3.1418010 4.2913252 0.9491115 * 10.7931601 21 H 22 H 23 H 24 H 25 H 1 C 3.4574360 4.6188886 3.8369743 3.9935596 6.4436951 2 C 3.9200328 3.8346741 3.2533685 5.0042845 7.3093938 3 C 3.4664064 2.4411430 * 4.3590278 6.3467154 8.6976000 4 C 2.2133696 * 1.8889016 * 5.6344790 6.8193694 9.2837921 5 C 1.0938275 * 3.1516325 6.0279719 6.1493319 8.6562244 6 C 2.1583511 * 4.2237212 5.1960382 4.7867315 7.2939434 7 O 2.6292925 * 0.9495573 * 6.7908566 8.1701379 10.6412580 8 O 5.2964001 4.7200265 1.9971732 * 5.0460428 7.0667502 9 C 4.6916592 6.0785296 3.4976400 2.5380462 * 4.9673377 10 O 4.9325091 6.9241988 4.5615893 1.8937759 * 4.3927886 11 C 5.9301017 6.6413609 2.1883370 * 2.6812526 * 4.6406267 12 C 7.2416345 8.0981962 2.7323147 * 2.1579723 * 3.4186755 13 C 6.0760506 6.0159156 1.1000037 * 4.0392166 5.8343145 14 C 7.5534923 8.9509863 4.1320717 1.1098437 * 2.1516438 * 15 C 8.9117861 10.3198920 5.0584815 2.1820905 * 1.0958250 * 16 C 9.8775697 10.8942166 4.9463722 3.4300543 2.1819330 * 17 C 9.6613444 10.2232427 3.8646751 3.9113250 3.4393656 18 C 8.4174221 8.8400767 2.5495888 * 3.4156034 3.8925857 19 O 11.2116744 12.2543608 6.1702480 4.6115005 2.7252952 * 20 H 4.3842521 2.3174953 * 4.4524949 7.1682564 9.4208897 21 H 0.0000000 3.5570818 7.1064959 6.8259728 9.3224347 22 H 3.5570818 0.0000000 6.6871336 8.6106434 11.0338745 23 H 7.1064959 6.6871336 0.0000000 4.6870961 6.1079916 24 H 6.8259728 8.6106434 4.6870961 0.0000000 2.5073872 * 25 H 9.3224347 11.0338745 6.1079916 2.5073872 * 0.0000000 26 H 10.5761915 10.8818151 4.2907583 5.0064570 4.3458436 27 H 8.4649213 8.4364391 1.8051641 * 4.3170783 4.9923408 28 H 11.3539372 12.6541042 6.8336965 4.5822636 2.3213165 * 26 H 27 H 28 H 1 C 7.1257895 5.0292515 8.2180014 2 C 7.1692422 4.8168150 8.8274148 3 C 8.4708917 6.0538653 10.2344697 4 C 9.5883000 7.2446444 11.0264035 5 C 9.6011296 7.4297984 10.5873615 6 C 8.4358946 6.3990575 9.2472176 7 O 10.8598350 8.4705889 12.3836290 8 O 6.1700111 3.7164369 8.2691315 9 C 5.9779430 4.1853118 6.7679238 10 O 6.3276068 4.9250824 6.4534602 11 C 4.6464197 2.7010807 * 6.0209634 12 C 3.4273410 2.1692872 * 4.5784200 13 C 4.8726166 2.4837358 * 6.9251377 14 C 3.8971045 3.4173786 3.8157553 15 C 3.4342307 3.8965506 2.4422603 * 16 C 2.1748012 * 3.4063322 1.8875795 * 17 C 1.0951416 * 2.1536126 * 3.1418010 18 C 2.1602645 * 1.0997842 * 4.2913252 19 O 2.5761093 * 4.5044284 0.9491115 * 20 H 8.7157273 6.2395074 10.7931601 21 H 10.5761915 8.4649213 11.3539372 22 H 10.8818151 8.4364391 12.6541042 23 H 4.2907583 1.8051641 * 6.8336965 24 H 5.0064570 4.3170783 4.5822636 25 H 4.3458436 4.9923408 2.3213165 * 26 H 0.0000000 2.4857326 * 3.5029435 27 H 2.4857326 * 0.0000000 5.2562422 28 H 3.5029435 5.2562422 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 26156 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 98.47% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 98.47% --------------------------- U-PM3 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 -113.4489862904 -113.4489862904 0.002342711 0.000000000 0 0 2 1 -113.4490637282 -0.0000774378 0.001022554 0.000000000 0 0 3 2 -113.4490741105 -0.0000103823 0.000498458 0.000000000 0 0 4 3 -113.4490759367 -0.0000018262 0.000425358 0.000000000 0 0 5 0 -113.4490763906 -0.0000004539 0.002415533 0.000000000 0 0 6 1 -113.4490769966 -0.0000006060 0.000196680 0.000000000 0 0 7 2 -113.4490770593 -0.0000000627 0.000184006 0.000000000 0 0 8 3 -113.4490770977 -0.0000000384 0.000170205 0.000000000 0 0 9 4 -113.4490771276 -0.0000000299 0.000157952 0.000000000 0 0 10 5 -113.4490771530 -0.0000000253 0.000146771 0.000000000 0 0 11 6 -113.4490771750 -0.0000000221 0.000136532 0.000000000 0 0 12 7 -113.4490771945 -0.0000000195 0.000127118 0.000000000 0 0 13 8 -113.4490772118 -0.0000000173 0.000118441 0.000000000 0 0 14 9 -113.4490772272 -0.0000000154 0.000110433 0.000000000 0 0 15 10 -113.4490772409 -0.0000000137 0.000103034 0.000000000 0 0 16 11 -113.4490772531 -0.0000000123 0.000096191 0.000000000 0 0 17 12 -113.4490772641 -0.0000000110 0.000089859 0.000000000 0 0 18 13 -113.4490772739 -0.0000000098 0.000083996 0.000000000 0 0 19 14 -113.4490772827 -0.0000000088 0.000078562 0.000000000 0 0 20 15 -113.4490772906 -0.0000000079 0.000073524 0.000000000 0 0 21 16 -113.4490772976 -0.0000000071 0.000068850 0.000000000 0 0 22 17 -113.4490773040 -0.0000000064 0.000064509 0.000000000 0 0 23 18 -113.4490773097 -0.0000000057 0.000060476 0.000000000 0 0 24 19 -113.4490773148 -0.0000000051 0.000056726 0.000000000 0 0 25 20 -113.4490773194 -0.0000000046 0.000053237 0.000000000 0 0 26 21 -113.4490773236 -0.0000000042 0.000049988 0.000000000 0 0 27 22 -113.4490773273 -0.0000000037 0.000046961 0.000000000 0 0 28 23 -113.4490773307 -0.0000000034 0.000044139 0.000000000 0 0 29 24 -113.4490773337 -0.0000000030 0.000041506 0.000000000 0 0 30 25 -113.4490773364 -0.0000000027 0.000039247 0.000000000 0 0 31 26 -113.4490773389 -0.0000000025 0.000037158 0.000000000 0 0 32 27 -113.4490773411 -0.0000000022 0.000035188 0.000000000 0 0 33 28 -113.4490773431 -0.0000000020 0.000033329 0.000000000 0 0 34 29 -113.4490773449 -0.0000000018 0.000031573 0.000000000 0 0 35 30 -113.4490773466 -0.0000000016 0.000029915 0.000000000 0 0 36 31 -113.4490773480 -0.0000000015 0.000028348 0.000000000 0 0 37 32 -113.4490773493 -0.0000000013 0.000026868 0.000000000 0 0 38 33 -113.4490773505 -0.0000000012 0.000025469 0.000000000 0 0 39 34 -113.4490773516 -0.0000000011 0.000024146 0.000000000 0 0 40 35 -113.4490773526 -0.0000000010 0.000022896 0.000000000 0 0 41 36 -113.4490773535 -0.0000000009 0.000021712 0.000000000 0 0 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL U-PM3 ENERGY IS -113.4490773535 AFTER 41 ITERATIONS HEAT OF FORMATION IS -42.42447 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.551 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 98.63% NSERCH= 6 ENERGY= -113.4490774 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000508 0.0000483 0.0000000 2 C 6.0 -0.0000625 -0.0005029 0.0000000 3 C 6.0 -0.0001896 -0.0000470 0.0000000 4 C 6.0 0.0002606 0.0002520 0.0000000 5 C 6.0 0.0000884 -0.0002682 0.0000000 6 C 6.0 0.0000936 0.0001946 0.0000000 7 O 8.0 -0.0000644 -0.0000014 0.0000000 8 O 8.0 -0.0001912 0.0000903 0.0000000 9 C 6.0 -0.0001953 0.0000281 0.0000000 10 O 8.0 -0.0001357 -0.0003617 0.0000000 11 C 6.0 0.0003826 -0.0001639 0.0000000 12 C 6.0 0.0000305 0.0000415 0.0000000 13 C 6.0 0.0002121 0.0000538 0.0000000 14 C 6.0 0.0001506 0.0003621 0.0000000 15 C 6.0 -0.0000295 0.0000728 0.0000000 16 C 6.0 0.0000093 0.0002417 0.0000000 17 C 6.0 0.0001517 -0.0001251 0.0000000 18 C 6.0 0.0002483 -0.0002813 0.0000000 19 O 8.0 -0.0001619 -0.0003283 0.0000000 20 H 1.0 -0.0002110 0.0001327 0.0000000 21 H 1.0 0.0000517 -0.0000311 0.0000000 22 H 1.0 0.0000424 0.0000091 0.0000000 23 H 1.0 0.0000253 0.0003184 0.0000000 24 H 1.0 -0.0000088 0.0003984 0.0000000 25 H 1.0 0.0000385 -0.0001463 0.0000000 26 H 1.0 -0.0002741 -0.0000628 0.0000000 27 H 1.0 -0.0004235 0.0000259 0.0000000 28 H 1.0 0.0001110 0.0000503 0.0000000 MAXIMUM GRADIENT = 0.0005029 RMS GRADIENT = 0.0001609 NSERCH: 6 E= -113.4490773535 GRAD. MAX= 0.0005029 R.M.S.= 0.0001609 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000357763 PREDICTED ENERGY CHANGE WAS -0.0000295220 RATIO= 1.212 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.029895 RADIUS OF STEP TAKEN= 0.02990 CURRENT TRUST RADIUS= 0.08665 BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0577290386 -1.5482072285 0.0000000000 C 6.0 0.0999527968 -2.3561613315 0.0000000000 C 6.0 0.0247070258 -3.7622092176 0.0000000000 C 6.0 -1.2388009950 -4.3830774480 0.0000000000 C 6.0 -2.4308290016 -3.6170360968 0.0000000000 C 6.0 -2.2318226243 -2.2684207488 0.0000000000 O 8.0 -1.3982844627 -5.7343240126 0.0000000000 O 8.0 1.3691616151 -1.8199869136 0.0000000000 C 6.0 -0.9611723501 -0.0742234298 0.0000000000 O 8.0 -1.9491616940 0.6412763192 0.0000000000 C 6.0 0.4382304750 0.4314047216 0.0000000000 C 6.0 0.7366372129 1.8596359727 0.0000000000 C 6.0 1.4670102337 -0.4655908333 0.0000000000 C 6.0 -0.3009066200 2.8074123363 0.0000000000 C 6.0 -0.0237552320 4.1670694885 0.0000000000 C 6.0 1.3135667397 4.5981205501 0.0000000000 C 6.0 2.3662664969 3.6670395799 0.0000000000 C 6.0 2.0689205597 2.3118297639 0.0000000000 O 8.0 1.6745315192 5.9160811073 0.0000000000 H 1.0 0.9459202959 -4.3579819921 0.0000000000 H 1.0 -3.4291030608 -4.0640274963 0.0000000000 H 1.0 -0.5388644557 -6.1377837555 0.0000000000 H 1.0 2.5340069499 -0.1979782773 0.0000000000 H 1.0 -1.3444046205 2.4286232691 0.0000000000 H 1.0 -0.8484723200 4.8888647955 0.0000000000 H 1.0 3.4073147815 4.0082603611 0.0000000000 H 1.0 2.8876242870 1.5767935939 0.0000000000 H 1.0 0.8794554862 6.4345969225 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0577290386 -1.5482072285 0.0000000000 C 6.0 0.0999527968 -2.3561613315 0.0000000000 C 6.0 0.0247070258 -3.7622092176 0.0000000000 C 6.0 -1.2388009950 -4.3830774480 0.0000000000 C 6.0 -2.4308290016 -3.6170360968 0.0000000000 C 6.0 -2.2318226243 -2.2684207488 0.0000000000 O 8.0 -1.3982844627 -5.7343240126 0.0000000000 O 8.0 1.3691616151 -1.8199869136 0.0000000000 C 6.0 -0.9611723501 -0.0742234298 0.0000000000 O 8.0 -1.9491616940 0.6412763192 0.0000000000 C 6.0 0.4382304750 0.4314047216 0.0000000000 C 6.0 0.7366372129 1.8596359727 0.0000000000 C 6.0 1.4670102337 -0.4655908333 0.0000000000 C 6.0 -0.3009066200 2.8074123363 0.0000000000 C 6.0 -0.0237552320 4.1670694885 0.0000000000 C 6.0 1.3135667397 4.5981205501 0.0000000000 C 6.0 2.3662664969 3.6670395799 0.0000000000 C 6.0 2.0689205597 2.3118297639 0.0000000000 O 8.0 1.6745315192 5.9160811073 0.0000000000 H 1.0 0.9459202959 -4.3579819921 0.0000000000 H 1.0 -3.4291030608 -4.0640274963 0.0000000000 H 1.0 -0.5388644557 -6.1377837555 0.0000000000 H 1.0 2.5340069499 -0.1979782773 0.0000000000 H 1.0 -1.3444046205 2.4286232691 0.0000000000 H 1.0 -0.8484723200 4.8888647955 0.0000000000 H 1.0 3.4073147815 4.0082603611 0.0000000000 H 1.0 2.8876242870 1.5767935939 0.0000000000 H 1.0 0.8794554862 6.4345969225 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4117426 * 2.4644416 * 2.8406471 * 2.4830337 * 2 C 1.4117426 * 0.0000000 1.4080599 * 2.4291255 * 2.8274833 * 3 C 2.4644416 * 1.4080599 * 0.0000000 1.4078103 * 2.4598237 * 4 C 2.8406471 * 2.4291255 * 1.4078103 * 0.0000000 1.4169510 * 5 C 2.4830337 * 2.8274833 * 2.4598237 * 1.4169510 * 0.0000000 6 C 1.3773900 * 2.3334256 * 2.7061652 * 2.3362074 * 1.3632193 * 7 O 4.1999466 3.6954970 2.4319008 * 1.3606257 * 2.3556435 * 8 O 2.4420611 * 1.3778149 * 2.3621570 * 3.6566244 4.2034884 9 C 1.4771430 * 2.5165904 * 3.8174857 4.3177889 3.8355459 10 O 2.3639988 * 3.6309093 4.8256443 5.0743219 4.2854671 11 C 2.4812816 * 2.8080164 * 4.2139530 5.0982029 4.9619931 12 C 3.8513823 4.2636034 5.6667440 6.5478109 6.3266720 13 C 2.7470651 * 2.3330458 * 3.5983234 4.7611045 5.0124603 14 C 4.4208825 5.1791101 6.5776859 7.2513991 6.7683164 15 C 5.8080539 6.5244037 7.9294268 8.6360494 8.1477791 16 C 6.5878971 7.0593835 8.4590941 9.3368356 9.0282500 17 C 6.2387935 6.4354586 7.7895211 8.8204816 8.7218051 18 C 4.9674766 5.0662585 6.4088032 7.4674497 7.4430637 19 O 7.9486381 8.4207656 9.8179033 10.7032786 10.3795139 20 H 3.4510064 2.1732342 * 1.0970775 * 2.1848654 * 3.4570850 21 H 3.4572773 3.9205921 3.4669725 2.2134173 * 1.0937790 * 22 H 4.6188130 3.8351996 2.4415092 * 1.8891547 * 3.1517771 23 H 3.8371455 3.2530561 4.3589366 5.6346371 6.0282296 24 H 3.9871498 4.9980328 6.3404159 6.8125193 6.1425007 25 H 6.4404724 7.3068402 8.6950287 9.2801546 8.6518323 26 H 7.1281799 7.1724826 8.4747999 9.5917122 9.6035967 27 H 5.0330352 4.8207102 6.0581554 7.2489619 7.4338289 28 H 8.2144900 8.8252510 10.2325681 11.0231161 10.5826892 6 C 7 O 8 O 9 C 10 O 1 C 1.3773900 * 4.1999466 2.4420611 * 1.4771430 * 2.3639988 * 2 C 2.3334256 * 3.6954970 1.3778149 * 2.5165904 * 3.6309093 3 C 2.7061652 * 2.4319008 * 2.3621570 * 3.8174857 4.8256443 4 C 2.3362074 * 1.3606257 * 3.6566244 4.3177889 5.0743219 5 C 1.3632193 * 2.3556435 * 4.2034884 3.8355459 4.2854671 6 C 0.0000000 3.5647260 3.6287988 2.5355579 * 2.9233943 * 7 O 3.5647260 0.0000000 4.7938286 5.6769539 6.3993551 8 O 3.6287988 4.7938286 0.0000000 2.9117257 * 4.1314751 9 C 2.5355579 * 5.6769539 2.9117257 * 0.0000000 1.2198618 * 10 O 2.9233943 * 6.3993551 4.1314751 1.2198618 * 0.0000000 11 C 3.7971359 6.4334282 2.4362670 * 1.4879476 * 2.3965991 * 12 C 5.0845458 7.8883534 3.7335923 2.5733965 * 2.9492230 * 13 C 4.1147977 5.9974547 1.3579260 * 2.4595201 * 3.5910146 14 C 5.4307014 8.6119393 4.9195479 2.9563111 * 2.7219276 * 15 C 6.8037560 9.9963455 6.1469555 4.3436524 4.0172637 16 C 7.7278183 10.6823943 6.4183482 5.1966563 5.1285488 17 C 7.5081364 10.1270668 5.5768878 5.0068851 5.2704994 18 C 6.2829202 8.7613984 4.1906529 3.8567749 4.3515209 19 O 9.0689400 12.0488231 7.7420927 6.5445155 6.3995873 20 H 3.8031982 2.7183843 * 2.5730434 * 4.6890926 5.7770307 21 H 2.1581668 * 2.6294704 * 5.2970805 4.6913984 4.9325562 22 H 4.2235148 0.9494117 * 4.7205861 6.0782487 6.9242035 23 H 5.1961393 6.7907319 1.9969418 * 3.4973695 4.5610470 24 H 4.7801395 8.1631251 5.0412429 2.5320167 * 1.8868864 * 25 H 7.2897458 10.6374073 7.0658751 4.9643676 4.3878839 26 H 8.4378076 10.8633206 6.1743449 5.9791600 6.3268019 27 H 6.4026877 8.4747539 3.7207320 4.1879700 4.9264278 28 H 9.2424330 12.3802559 8.2690971 6.7640708 6.4469868 11 C 12 C 13 C 14 C 15 C 1 C 2.4812816 * 3.8513823 2.7470651 * 4.4208825 5.8080539 2 C 2.8080164 * 4.2636034 2.3330458 * 5.1791101 6.5244037 3 C 4.2139530 5.6667440 3.5983234 6.5776859 7.9294268 4 C 5.0982029 6.5478109 4.7611045 7.2513991 8.6360494 5 C 4.9619931 6.3266720 5.0124603 6.7683164 8.1477791 6 C 3.7971359 5.0845458 4.1147977 5.4307014 6.8037560 7 O 6.4334282 7.8883534 5.9974547 8.6119393 9.9963455 8 O 2.4362670 * 3.7335923 1.3579260 * 4.9195479 6.1469555 9 C 1.4879476 * 2.5733965 * 2.4595201 * 2.9563111 * 4.3436524 10 O 2.3965991 * 2.9492230 * 3.5910146 2.7219276 * 4.0172637 11 C 0.0000000 1.4590720 * 1.3649135 * 2.4883199 * 3.7641230 12 C 1.4590720 * 0.0000000 2.4372371 * 1.4052677 * 2.4294950 * 13 C 1.3649135 * 2.4372371 * 0.0000000 3.7199570 4.8666131 14 C 2.4883199 * 1.4052677 * 3.7199570 0.0000000 1.3876168 * 15 C 3.7641230 2.4294950 * 4.8666131 1.3876168 * 0.0000000 16 C 4.2576677 2.7985971 * 5.0660357 2.4110496 * 1.4050748 * 17 C 3.7665177 2.4335980 * 4.2293375 2.8022797 * 2.4417686 * 18 C 2.4890055 * 1.4069322 * 2.8418939 * 2.4210913 * 2.7966420 * 19 O 5.6222874 4.1634592 6.3850452 3.6832292 2.4378719 * 20 H 4.8162199 6.2211392 3.9271165 7.2730635 8.5800218 21 H 5.9300236 7.2417664 6.0762383 7.5499866 8.9077130 22 H 6.6414571 8.0984953 6.0164197 8.9483606 10.3177196 23 H 2.1882418 * 2.7320897 * 1.1000448 * 4.1314777 5.0592281 24 H 2.6770637 * 2.1574248 * 4.0349137 1.1101213 * 2.1831881 * 25 H 4.6394563 3.4188886 5.8336656 2.1522715 * 1.0959684 * 26 H 4.6485867 3.4276968 4.8764871 3.8978125 3.4347433 27 H 2.7039685 * 2.1695034 * 2.4878662 * 3.4177700 3.8968782 28 H 6.0193850 4.5771896 6.9251579 3.8144099 2.4407930 * 16 C 17 C 18 C 19 O 20 H 1 C 6.5878971 6.2387935 4.9674766 7.9486381 3.4510064 2 C 7.0593835 6.4354586 5.0662585 8.4207656 2.1732342 * 3 C 8.4590941 7.7895211 6.4088032 9.8179033 1.0970775 * 4 C 9.3368356 8.8204816 7.4674497 10.7032786 2.1848654 * 5 C 9.0282500 8.7218051 7.4430637 10.3795139 3.4570850 6 C 7.7278183 7.5081364 6.2829202 9.0689400 3.8031982 7 O 10.6823943 10.1270668 8.7613984 12.0488231 2.7183843 * 8 O 6.4183482 5.5768878 4.1906529 7.7420927 2.5730434 * 9 C 5.1966563 5.0068851 3.8567749 6.5445155 4.6890926 10 O 5.1285488 5.2704994 4.3515209 6.3995873 5.7770307 11 C 4.2576677 3.7665177 2.4890055 * 5.6222874 4.8162199 12 C 2.7985971 * 2.4335980 * 1.4069322 * 4.1634592 6.2211392 13 C 5.0660357 4.2293375 2.8418939 * 6.3850452 3.9271165 14 C 2.4110496 * 2.8022797 * 2.4210913 * 3.6832292 7.2730635 15 C 1.4050748 * 2.4417686 * 2.7966420 * 2.4378719 * 8.5800218 16 C 0.0000000 1.4053784 * 2.4078382 * 1.3664976 * 8.9636453 17 C 1.4053784 * 0.0000000 1.3874467 * 2.3530162 * 8.1497457 18 C 2.4078382 * 1.3874467 * 0.0000000 3.6257648 6.7636912 19 O 1.3664976 * 2.3530162 * 3.6257648 0.0000000 10.2998664 20 H 8.9636453 8.1497457 6.7636912 10.2998664 0.0000000 21 H 9.8755114 9.6620757 8.4190154 11.2093556 4.3848875 22 H 10.8945465 10.2261599 8.8428791 12.2553980 2.3178180 * 23 H 4.9489431 3.8686561 2.5525363 * 6.1741736 4.4528250 24 H 3.4309664 3.9118736 3.4153228 4.6126281 7.1626531 25 H 2.1815007 * 3.4390991 3.8925943 2.7241002 * 9.4193429 26 H 2.1752508 * 1.0955424 * 2.1608276 * 2.5772695 * 8.7208070 27 H 3.4067688 2.1542846 * 1.1002518 * 4.5056642 6.2443395 28 H 1.8870872 * 3.1416525 4.2909249 0.9492126 * 10.7927836 21 H 22 H 23 H 24 H 25 H 1 C 3.4572773 4.6188130 3.8371455 3.9871498 6.4404724 2 C 3.9205921 3.8351996 3.2530561 4.9980328 7.3068402 3 C 3.4669725 2.4415092 * 4.3589366 6.3404159 8.6950287 4 C 2.2134173 * 1.8891547 * 5.6346371 6.8125193 9.2801546 5 C 1.0937790 * 3.1517771 6.0282296 6.1425007 8.6518323 6 C 2.1581668 * 4.2235148 5.1961393 4.7801395 7.2897458 7 O 2.6294704 * 0.9494117 * 6.7907319 8.1631251 10.6374073 8 O 5.2970805 4.7205861 1.9969418 * 5.0412429 7.0658751 9 C 4.6913984 6.0782487 3.4973695 2.5320167 * 4.9643676 10 O 4.9325562 6.9242035 4.5610470 1.8868864 * 4.3878839 11 C 5.9300236 6.6414571 2.1882418 * 2.6770637 * 4.6394563 12 C 7.2417664 8.0984953 2.7320897 * 2.1574248 * 3.4188886 13 C 6.0762383 6.0164197 1.1000448 * 4.0349137 5.8336656 14 C 7.5499866 8.9483606 4.1314777 1.1101213 * 2.1522715 * 15 C 8.9077130 10.3177196 5.0592281 2.1831881 * 1.0959684 * 16 C 9.8755114 10.8945465 4.9489431 3.4309664 2.1815007 * 17 C 9.6620757 10.2261599 3.8686561 3.9118736 3.4390991 18 C 8.4190154 8.8428791 2.5525363 * 3.4153228 3.8925943 19 O 11.2093556 12.2553980 6.1741736 4.6126281 2.7241002 * 20 H 4.3848875 2.3178180 * 4.4528250 7.1626531 9.4193429 21 H 0.0000000 3.5572383 7.1066882 6.8191262 9.3173996 22 H 3.5572383 0.0000000 6.6875876 8.6041981 11.0309943 23 H 7.1066882 6.6875876 0.0000000 4.6841341 6.1087755 24 H 6.8191262 8.6041981 4.6841341 0.0000000 2.5097285 * 25 H 9.3173996 11.0309943 6.1087755 2.5097285 * 0.0000000 26 H 10.5782059 10.8864384 4.2959411 5.0074036 4.3459393 27 H 8.4687607 8.4412990 1.8096575 * 4.3169066 4.9928182 28 H 11.3483387 12.6521298 6.8358316 4.5818532 2.3184094 * 26 H 27 H 28 H 1 C 7.1281799 5.0330352 8.2144900 2 C 7.1724826 4.8207102 8.8252510 3 C 8.4747999 6.0581554 10.2325681 4 C 9.5917122 7.2489619 11.0231161 5 C 9.6035967 7.4338289 10.5826892 6 C 8.4378076 6.4026877 9.2424330 7 O 10.8633206 8.4747539 12.3802559 8 O 6.1743449 3.7207320 8.2690971 9 C 5.9791600 4.1879700 6.7640708 10 O 6.3268019 4.9264278 6.4469868 11 C 4.6485867 2.7039685 * 6.0193850 12 C 3.4276968 2.1695034 * 4.5771896 13 C 4.8764871 2.4878662 * 6.9251579 14 C 3.8978125 3.4177700 3.8144099 15 C 3.4347433 3.8968782 2.4407930 * 16 C 2.1752508 * 3.4067688 1.8870872 * 17 C 1.0955424 * 2.1542846 * 3.1416525 18 C 2.1608276 * 1.1002518 * 4.2909249 19 O 2.5772695 * 4.5056642 0.9492126 * 20 H 8.7208070 6.2443395 10.7927836 21 H 10.5782059 8.4687607 11.3483387 22 H 10.8864384 8.4412990 12.6521298 23 H 4.2959411 1.8096575 * 6.8358316 24 H 5.0074036 4.3169066 4.5818532 25 H 4.3459393 4.9928182 2.3184094 * 26 H 0.0000000 2.4863847 * 3.5038810 27 H 2.4863847 * 0.0000000 5.2565193 28 H 3.5038810 5.2565193 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 26156 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 98.31% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 98.31% --------------------------- U-PM3 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 -113.4490614633 -113.4490614633 0.001346843 0.000000000 0 0 2 1 -113.4490808623 -0.0000193990 0.000580708 0.000000000 0 0 3 2 -113.4490834358 -0.0000025735 0.000259751 0.000000000 0 0 4 3 -113.4490838631 -0.0000004273 0.000118963 0.000000000 0 0 5 0 -113.4490839503 -0.0000000872 0.000308749 0.000000000 0 0 6 1 -113.4490839938 -0.0000000435 0.000063302 0.000000000 0 0 7 2 -113.4490839977 -0.0000000040 0.000058601 0.000000000 0 0 8 3 -113.4490840009 -0.0000000031 0.000054268 0.000000000 0 0 9 4 -113.4490840036 -0.0000000027 0.000050338 0.000000000 0 0 10 5 -113.4490840060 -0.0000000024 0.000046748 0.000000000 0 0 11 6 -113.4490840081 -0.0000000021 0.000043458 0.000000000 0 0 12 7 -113.4490840100 -0.0000000019 0.000040437 0.000000000 0 0 13 8 -113.4490840117 -0.0000000017 0.000037657 0.000000000 0 0 14 9 -113.4490840132 -0.0000000015 0.000035096 0.000000000 0 0 15 10 -113.4490840145 -0.0000000013 0.000032733 0.000000000 0 0 16 11 -113.4490840157 -0.0000000012 0.000030552 0.000000000 0 0 17 12 -113.4490840168 -0.0000000011 0.000028535 0.000000000 0 0 18 13 -113.4490840177 -0.0000000010 0.000026670 0.000000000 0 0 19 14 -113.4490840186 -0.0000000009 0.000024942 0.000000000 0 0 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL U-PM3 ENERGY IS -113.4490840186 AFTER 19 ITERATIONS HEAT OF FORMATION IS -42.42865 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.549 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 3.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 98.07% NSERCH= 7 ENERGY= -113.4490840 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001888 0.0000198 0.0000000 2 C 6.0 -0.0000870 -0.0001045 0.0000000 3 C 6.0 0.0001080 -0.0000614 0.0000000 4 C 6.0 -0.0002301 0.0000946 0.0000000 5 C 6.0 0.0000325 -0.0000387 0.0000000 6 C 6.0 0.0001380 -0.0000773 0.0000000 7 O 8.0 0.0001743 0.0000929 0.0000000 8 O 8.0 0.0000900 -0.0000778 0.0000000 9 C 6.0 -0.0001369 -0.0000644 0.0000000 10 O 8.0 0.0001136 -0.0001145 0.0000000 11 C 6.0 0.0000793 -0.0002703 0.0000000 12 C 6.0 0.0003580 0.0001797 0.0000000 13 C 6.0 -0.0002018 0.0002845 0.0000000 14 C 6.0 0.0000727 -0.0000339 0.0000000 15 C 6.0 0.0000653 0.0000361 0.0000000 16 C 6.0 -0.0001245 0.0000146 0.0000000 17 C 6.0 0.0000140 0.0000710 0.0000000 18 C 6.0 -0.0001022 -0.0001343 0.0000000 19 O 8.0 0.0000669 0.0000121 0.0000000 20 H 1.0 -0.0000842 0.0000442 0.0000000 21 H 1.0 0.0000762 -0.0000105 0.0000000 22 H 1.0 -0.0001100 -0.0000008 0.0000000 23 H 1.0 0.0000575 0.0001881 0.0000000 24 H 1.0 -0.0000340 0.0000469 0.0000000 25 H 1.0 0.0000407 -0.0000200 0.0000000 26 H 1.0 -0.0000148 0.0000071 0.0000000 27 H 1.0 -0.0001446 -0.0000630 0.0000000 28 H 1.0 -0.0000279 -0.0000203 0.0000000 MAXIMUM GRADIENT = 0.0003580 RMS GRADIENT = 0.0000968 NSERCH: 7 E= -113.4490840186 GRAD. MAX= 0.0003580 R.M.S.= 0.0000968 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0577290386 -1.5482072285 0.0000000000 C 6.0 0.0999527968 -2.3561613315 0.0000000000 C 6.0 0.0247070258 -3.7622092176 0.0000000000 C 6.0 -1.2388009950 -4.3830774480 0.0000000000 C 6.0 -2.4308290016 -3.6170360968 0.0000000000 C 6.0 -2.2318226243 -2.2684207488 0.0000000000 O 8.0 -1.3982844627 -5.7343240126 0.0000000000 O 8.0 1.3691616151 -1.8199869136 0.0000000000 C 6.0 -0.9611723501 -0.0742234298 0.0000000000 O 8.0 -1.9491616940 0.6412763192 0.0000000000 C 6.0 0.4382304750 0.4314047216 0.0000000000 C 6.0 0.7366372129 1.8596359727 0.0000000000 C 6.0 1.4670102337 -0.4655908333 0.0000000000 C 6.0 -0.3009066200 2.8074123363 0.0000000000 C 6.0 -0.0237552320 4.1670694885 0.0000000000 C 6.0 1.3135667397 4.5981205501 0.0000000000 C 6.0 2.3662664969 3.6670395799 0.0000000000 C 6.0 2.0689205597 2.3118297639 0.0000000000 O 8.0 1.6745315192 5.9160811073 0.0000000000 H 1.0 0.9459202959 -4.3579819921 0.0000000000 H 1.0 -3.4291030608 -4.0640274963 0.0000000000 H 1.0 -0.5388644557 -6.1377837555 0.0000000000 H 1.0 2.5340069499 -0.1979782773 0.0000000000 H 1.0 -1.3444046205 2.4286232691 0.0000000000 H 1.0 -0.8484723200 4.8888647955 0.0000000000 H 1.0 3.4073147815 4.0082603611 0.0000000000 H 1.0 2.8876242870 1.5767935939 0.0000000000 H 1.0 0.8794554862 6.4345969225 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.0577290386 -1.5482072285 0.0000000000 C 6.0 0.0999527968 -2.3561613315 0.0000000000 C 6.0 0.0247070258 -3.7622092176 0.0000000000 C 6.0 -1.2388009950 -4.3830774480 0.0000000000 C 6.0 -2.4308290016 -3.6170360968 0.0000000000 C 6.0 -2.2318226243 -2.2684207488 0.0000000000 O 8.0 -1.3982844627 -5.7343240126 0.0000000000 O 8.0 1.3691616151 -1.8199869136 0.0000000000 C 6.0 -0.9611723501 -0.0742234298 0.0000000000 O 8.0 -1.9491616940 0.6412763192 0.0000000000 C 6.0 0.4382304750 0.4314047216 0.0000000000 C 6.0 0.7366372129 1.8596359727 0.0000000000 C 6.0 1.4670102337 -0.4655908333 0.0000000000 C 6.0 -0.3009066200 2.8074123363 0.0000000000 C 6.0 -0.0237552320 4.1670694885 0.0000000000 C 6.0 1.3135667397 4.5981205501 0.0000000000 C 6.0 2.3662664969 3.6670395799 0.0000000000 C 6.0 2.0689205597 2.3118297639 0.0000000000 O 8.0 1.6745315192 5.9160811073 0.0000000000 H 1.0 0.9459202959 -4.3579819921 0.0000000000 H 1.0 -3.4291030608 -4.0640274963 0.0000000000 H 1.0 -0.5388644557 -6.1377837555 0.0000000000 H 1.0 2.5340069499 -0.1979782773 0.0000000000 H 1.0 -1.3444046205 2.4286232691 0.0000000000 H 1.0 -0.8484723200 4.8888647955 0.0000000000 H 1.0 3.4073147815 4.0082603611 0.0000000000 H 1.0 2.8876242870 1.5767935939 0.0000000000 H 1.0 0.8794554862 6.4345969225 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4117426 * 2.4644416 * 2.8406471 * 2.4830337 * 2 C 1.4117426 * 0.0000000 1.4080599 * 2.4291255 * 2.8274833 * 3 C 2.4644416 * 1.4080599 * 0.0000000 1.4078103 * 2.4598237 * 4 C 2.8406471 * 2.4291255 * 1.4078103 * 0.0000000 1.4169510 * 5 C 2.4830337 * 2.8274833 * 2.4598237 * 1.4169510 * 0.0000000 6 C 1.3773900 * 2.3334256 * 2.7061652 * 2.3362074 * 1.3632193 * 7 O 4.1999466 3.6954970 2.4319008 * 1.3606257 * 2.3556435 * 8 O 2.4420611 * 1.3778149 * 2.3621570 * 3.6566244 4.2034884 9 C 1.4771430 * 2.5165904 * 3.8174857 4.3177889 3.8355459 10 O 2.3639988 * 3.6309093 4.8256443 5.0743219 4.2854671 11 C 2.4812816 * 2.8080164 * 4.2139530 5.0982029 4.9619931 12 C 3.8513823 4.2636034 5.6667440 6.5478109 6.3266720 13 C 2.7470651 * 2.3330458 * 3.5983234 4.7611045 5.0124603 14 C 4.4208825 5.1791101 6.5776859 7.2513991 6.7683164 15 C 5.8080539 6.5244037 7.9294268 8.6360494 8.1477791 16 C 6.5878971 7.0593835 8.4590941 9.3368356 9.0282500 17 C 6.2387935 6.4354586 7.7895211 8.8204816 8.7218051 18 C 4.9674766 5.0662585 6.4088032 7.4674497 7.4430637 19 O 7.9486381 8.4207656 9.8179033 10.7032786 10.3795139 20 H 3.4510064 2.1732342 * 1.0970775 * 2.1848654 * 3.4570850 21 H 3.4572773 3.9205921 3.4669725 2.2134173 * 1.0937790 * 22 H 4.6188130 3.8351996 2.4415092 * 1.8891547 * 3.1517771 23 H 3.8371455 3.2530561 4.3589366 5.6346371 6.0282296 24 H 3.9871498 4.9980328 6.3404159 6.8125193 6.1425007 25 H 6.4404724 7.3068402 8.6950287 9.2801546 8.6518323 26 H 7.1281799 7.1724826 8.4747999 9.5917122 9.6035967 27 H 5.0330352 4.8207102 6.0581554 7.2489619 7.4338289 28 H 8.2144900 8.8252510 10.2325681 11.0231161 10.5826892 6 C 7 O 8 O 9 C 10 O 1 C 1.3773900 * 4.1999466 2.4420611 * 1.4771430 * 2.3639988 * 2 C 2.3334256 * 3.6954970 1.3778149 * 2.5165904 * 3.6309093 3 C 2.7061652 * 2.4319008 * 2.3621570 * 3.8174857 4.8256443 4 C 2.3362074 * 1.3606257 * 3.6566244 4.3177889 5.0743219 5 C 1.3632193 * 2.3556435 * 4.2034884 3.8355459 4.2854671 6 C 0.0000000 3.5647260 3.6287988 2.5355579 * 2.9233943 * 7 O 3.5647260 0.0000000 4.7938286 5.6769539 6.3993551 8 O 3.6287988 4.7938286 0.0000000 2.9117257 * 4.1314751 9 C 2.5355579 * 5.6769539 2.9117257 * 0.0000000 1.2198618 * 10 O 2.9233943 * 6.3993551 4.1314751 1.2198618 * 0.0000000 11 C 3.7971359 6.4334282 2.4362670 * 1.4879476 * 2.3965991 * 12 C 5.0845458 7.8883534 3.7335923 2.5733965 * 2.9492230 * 13 C 4.1147977 5.9974547 1.3579260 * 2.4595201 * 3.5910146 14 C 5.4307014 8.6119393 4.9195479 2.9563111 * 2.7219276 * 15 C 6.8037560 9.9963455 6.1469555 4.3436524 4.0172637 16 C 7.7278183 10.6823943 6.4183482 5.1966563 5.1285488 17 C 7.5081364 10.1270668 5.5768878 5.0068851 5.2704994 18 C 6.2829202 8.7613984 4.1906529 3.8567749 4.3515209 19 O 9.0689400 12.0488231 7.7420927 6.5445155 6.3995873 20 H 3.8031982 2.7183843 * 2.5730434 * 4.6890926 5.7770307 21 H 2.1581668 * 2.6294704 * 5.2970805 4.6913984 4.9325562 22 H 4.2235148 0.9494117 * 4.7205861 6.0782487 6.9242035 23 H 5.1961393 6.7907319 1.9969418 * 3.4973695 4.5610470 24 H 4.7801395 8.1631251 5.0412429 2.5320167 * 1.8868864 * 25 H 7.2897458 10.6374073 7.0658751 4.9643676 4.3878839 26 H 8.4378076 10.8633206 6.1743449 5.9791600 6.3268019 27 H 6.4026877 8.4747539 3.7207320 4.1879700 4.9264278 28 H 9.2424330 12.3802559 8.2690971 6.7640708 6.4469868 11 C 12 C 13 C 14 C 15 C 1 C 2.4812816 * 3.8513823 2.7470651 * 4.4208825 5.8080539 2 C 2.8080164 * 4.2636034 2.3330458 * 5.1791101 6.5244037 3 C 4.2139530 5.6667440 3.5983234 6.5776859 7.9294268 4 C 5.0982029 6.5478109 4.7611045 7.2513991 8.6360494 5 C 4.9619931 6.3266720 5.0124603 6.7683164 8.1477791 6 C 3.7971359 5.0845458 4.1147977 5.4307014 6.8037560 7 O 6.4334282 7.8883534 5.9974547 8.6119393 9.9963455 8 O 2.4362670 * 3.7335923 1.3579260 * 4.9195479 6.1469555 9 C 1.4879476 * 2.5733965 * 2.4595201 * 2.9563111 * 4.3436524 10 O 2.3965991 * 2.9492230 * 3.5910146 2.7219276 * 4.0172637 11 C 0.0000000 1.4590720 * 1.3649135 * 2.4883199 * 3.7641230 12 C 1.4590720 * 0.0000000 2.4372371 * 1.4052677 * 2.4294950 * 13 C 1.3649135 * 2.4372371 * 0.0000000 3.7199570 4.8666131 14 C 2.4883199 * 1.4052677 * 3.7199570 0.0000000 1.3876168 * 15 C 3.7641230 2.4294950 * 4.8666131 1.3876168 * 0.0000000 16 C 4.2576677 2.7985971 * 5.0660357 2.4110496 * 1.4050748 * 17 C 3.7665177 2.4335980 * 4.2293375 2.8022797 * 2.4417686 * 18 C 2.4890055 * 1.4069322 * 2.8418939 * 2.4210913 * 2.7966420 * 19 O 5.6222874 4.1634592 6.3850452 3.6832292 2.4378719 * 20 H 4.8162199 6.2211392 3.9271165 7.2730635 8.5800218 21 H 5.9300236 7.2417664 6.0762383 7.5499866 8.9077130 22 H 6.6414571 8.0984953 6.0164197 8.9483606 10.3177196 23 H 2.1882418 * 2.7320897 * 1.1000448 * 4.1314777 5.0592281 24 H 2.6770637 * 2.1574248 * 4.0349137 1.1101213 * 2.1831881 * 25 H 4.6394563 3.4188886 5.8336656 2.1522715 * 1.0959684 * 26 H 4.6485867 3.4276968 4.8764871 3.8978125 3.4347433 27 H 2.7039685 * 2.1695034 * 2.4878662 * 3.4177700 3.8968782 28 H 6.0193850 4.5771896 6.9251579 3.8144099 2.4407930 * 16 C 17 C 18 C 19 O 20 H 1 C 6.5878971 6.2387935 4.9674766 7.9486381 3.4510064 2 C 7.0593835 6.4354586 5.0662585 8.4207656 2.1732342 * 3 C 8.4590941 7.7895211 6.4088032 9.8179033 1.0970775 * 4 C 9.3368356 8.8204816 7.4674497 10.7032786 2.1848654 * 5 C 9.0282500 8.7218051 7.4430637 10.3795139 3.4570850 6 C 7.7278183 7.5081364 6.2829202 9.0689400 3.8031982 7 O 10.6823943 10.1270668 8.7613984 12.0488231 2.7183843 * 8 O 6.4183482 5.5768878 4.1906529 7.7420927 2.5730434 * 9 C 5.1966563 5.0068851 3.8567749 6.5445155 4.6890926 10 O 5.1285488 5.2704994 4.3515209 6.3995873 5.7770307 11 C 4.2576677 3.7665177 2.4890055 * 5.6222874 4.8162199 12 C 2.7985971 * 2.4335980 * 1.4069322 * 4.1634592 6.2211392 13 C 5.0660357 4.2293375 2.8418939 * 6.3850452 3.9271165 14 C 2.4110496 * 2.8022797 * 2.4210913 * 3.6832292 7.2730635 15 C 1.4050748 * 2.4417686 * 2.7966420 * 2.4378719 * 8.5800218 16 C 0.0000000 1.4053784 * 2.4078382 * 1.3664976 * 8.9636453 17 C 1.4053784 * 0.0000000 1.3874467 * 2.3530162 * 8.1497457 18 C 2.4078382 * 1.3874467 * 0.0000000 3.6257648 6.7636912 19 O 1.3664976 * 2.3530162 * 3.6257648 0.0000000 10.2998664 20 H 8.9636453 8.1497457 6.7636912 10.2998664 0.0000000 21 H 9.8755114 9.6620757 8.4190154 11.2093556 4.3848875 22 H 10.8945465 10.2261599 8.8428791 12.2553980 2.3178180 * 23 H 4.9489431 3.8686561 2.5525363 * 6.1741736 4.4528250 24 H 3.4309664 3.9118736 3.4153228 4.6126281 7.1626531 25 H 2.1815007 * 3.4390991 3.8925943 2.7241002 * 9.4193429 26 H 2.1752508 * 1.0955424 * 2.1608276 * 2.5772695 * 8.7208070 27 H 3.4067688 2.1542846 * 1.1002518 * 4.5056642 6.2443395 28 H 1.8870872 * 3.1416525 4.2909249 0.9492126 * 10.7927836 21 H 22 H 23 H 24 H 25 H 1 C 3.4572773 4.6188130 3.8371455 3.9871498 6.4404724 2 C 3.9205921 3.8351996 3.2530561 4.9980328 7.3068402 3 C 3.4669725 2.4415092 * 4.3589366 6.3404159 8.6950287 4 C 2.2134173 * 1.8891547 * 5.6346371 6.8125193 9.2801546 5 C 1.0937790 * 3.1517771 6.0282296 6.1425007 8.6518323 6 C 2.1581668 * 4.2235148 5.1961393 4.7801395 7.2897458 7 O 2.6294704 * 0.9494117 * 6.7907319 8.1631251 10.6374073 8 O 5.2970805 4.7205861 1.9969418 * 5.0412429 7.0658751 9 C 4.6913984 6.0782487 3.4973695 2.5320167 * 4.9643676 10 O 4.9325562 6.9242035 4.5610470 1.8868864 * 4.3878839 11 C 5.9300236 6.6414571 2.1882418 * 2.6770637 * 4.6394563 12 C 7.2417664 8.0984953 2.7320897 * 2.1574248 * 3.4188886 13 C 6.0762383 6.0164197 1.1000448 * 4.0349137 5.8336656 14 C 7.5499866 8.9483606 4.1314777 1.1101213 * 2.1522715 * 15 C 8.9077130 10.3177196 5.0592281 2.1831881 * 1.0959684 * 16 C 9.8755114 10.8945465 4.9489431 3.4309664 2.1815007 * 17 C 9.6620757 10.2261599 3.8686561 3.9118736 3.4390991 18 C 8.4190154 8.8428791 2.5525363 * 3.4153228 3.8925943 19 O 11.2093556 12.2553980 6.1741736 4.6126281 2.7241002 * 20 H 4.3848875 2.3178180 * 4.4528250 7.1626531 9.4193429 21 H 0.0000000 3.5572383 7.1066882 6.8191262 9.3173996 22 H 3.5572383 0.0000000 6.6875876 8.6041981 11.0309943 23 H 7.1066882 6.6875876 0.0000000 4.6841341 6.1087755 24 H 6.8191262 8.6041981 4.6841341 0.0000000 2.5097285 * 25 H 9.3173996 11.0309943 6.1087755 2.5097285 * 0.0000000 26 H 10.5782059 10.8864384 4.2959411 5.0074036 4.3459393 27 H 8.4687607 8.4412990 1.8096575 * 4.3169066 4.9928182 28 H 11.3483387 12.6521298 6.8358316 4.5818532 2.3184094 * 26 H 27 H 28 H 1 C 7.1281799 5.0330352 8.2144900 2 C 7.1724826 4.8207102 8.8252510 3 C 8.4747999 6.0581554 10.2325681 4 C 9.5917122 7.2489619 11.0231161 5 C 9.6035967 7.4338289 10.5826892 6 C 8.4378076 6.4026877 9.2424330 7 O 10.8633206 8.4747539 12.3802559 8 O 6.1743449 3.7207320 8.2690971 9 C 5.9791600 4.1879700 6.7640708 10 O 6.3268019 4.9264278 6.4469868 11 C 4.6485867 2.7039685 * 6.0193850 12 C 3.4276968 2.1695034 * 4.5771896 13 C 4.8764871 2.4878662 * 6.9251579 14 C 3.8978125 3.4177700 3.8144099 15 C 3.4347433 3.8968782 2.4407930 * 16 C 2.1752508 * 3.4067688 1.8870872 * 17 C 1.0955424 * 2.1542846 * 3.1416525 18 C 2.1608276 * 1.1002518 * 4.2909249 19 O 2.5772695 * 4.5056642 0.9492126 * 20 H 8.7208070 6.2443395 10.7927836 21 H 10.5782059 8.4687607 11.3483387 22 H 10.8864384 8.4412990 12.6521298 23 H 4.2959411 1.8096575 * 6.8358316 24 H 5.0074036 4.3169066 4.5818532 25 H 4.3459393 4.9928182 2.3184094 * 26 H 0.0000000 2.4863847 * 3.5038810 27 H 2.4863847 * 0.0000000 5.2565193 28 H 3.5038810 5.2565193 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 570.3071164378 ELECTRONIC ENERGY = -683.7562004564 TOTAL ENERGY = -113.4490840186 SPIN SZ = 0.500 S-SQUARED = 1.549 ------------------ MOLECULAR ORBITALS ------------------ **** ALPHA SET **** 1 2 3 4 5 -1.5574 -1.4917 -1.4470 -1.3871 -1.3473 A' A' A' A' A' 1 C 1 S -0.287955 0.097214 -0.056216 -0.081460 -0.212002 2 C 1 X -0.033795 0.000207 -0.035483 0.048777 0.029276 3 C 1 Y 0.016708 -0.048570 -0.041475 -0.049614 0.028344 4 C 1 Z -0.000000 -0.000000 -0.000000 0.000000 -0.000000 5 C 2 S -0.344673 0.147845 -0.100287 0.151070 -0.122343 6 C 2 X -0.024012 -0.012717 -0.083757 0.116571 0.073330 7 C 2 Y -0.041578 -0.023972 -0.083773 0.030834 0.021328 8 C 2 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 9 C 3 S -0.221297 0.179118 0.114124 0.049720 -0.085970 10 C 3 X 0.033356 -0.040069 -0.053776 0.020565 0.023952 11 C 3 Y -0.037398 0.002941 -0.049319 0.024624 -0.046611 12 C 3 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 C 4 S -0.228702 0.258229 0.316101 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C 9 Y 0.111289 -0.095678 36 C 9 Z -0.000000 -0.000000 37 O 10 S -0.008996 -0.000535 38 O 10 X -0.064739 0.033061 39 O 10 Y -0.027857 0.043034 40 O 10 Z 0.000000 -0.000000 41 C 11 S -0.336001 0.208479 42 C 11 X -0.080252 0.029046 43 C 11 Y 0.107393 -0.061447 44 C 11 Z 0.000000 -0.000000 45 C 12 S 0.110673 -0.069739 46 C 12 X -0.038665 0.016436 47 C 12 Y -0.098342 0.058051 48 C 12 Z -0.000000 0.000000 49 C 13 S 0.387551 -0.159610 50 C 13 X -0.025683 0.053454 51 C 13 Y 0.050618 -0.069405 52 C 13 Z -0.000000 0.000000 53 C 14 S -0.034406 0.013681 54 C 14 X -0.045990 0.032831 55 C 14 Y 0.006813 -0.003455 56 C 14 Z 0.000000 -0.000000 57 C 15 S 0.023477 -0.012778 58 C 15 X -0.020209 0.011726 59 C 15 Y -0.023660 0.009682 60 C 15 Z 0.000000 -0.000000 61 C 16 S 0.025208 -0.006674 62 C 16 X 0.011120 0.001498 63 C 16 Y -0.004531 0.002011 64 C 16 Z -0.000000 0.000000 65 C 17 S -0.007258 -0.009573 66 C 17 X 0.019243 -0.004075 67 C 17 Y -0.007754 0.010693 68 C 17 Z -0.000000 -0.000000 69 C 18 S 0.035719 0.006597 70 C 18 X 0.057993 -0.022042 71 C 18 Y -0.031719 0.010667 72 C 18 Z 0.000000 -0.000000 73 O 19 S -0.006571 -0.000218 74 O 19 X 0.007896 0.000570 75 O 19 Y 0.009296 -0.002318 76 O 19 Z 0.000000 -0.000000 77 H 20 S -0.206844 -0.052822 78 H 21 S -0.105557 -0.162060 79 H 22 S -0.094061 -0.192568 80 H 23 S -0.300934 0.068652 81 H 24 S -0.019243 0.017401 82 H 25 S -0.025118 0.016219 83 H 26 S -0.015847 0.011304 84 H 27 S -0.057717 0.014404 85 H 28 S 0.008862 0.001703 ---------------------------------------------------------------- PROPERTY VALUES FOR THE UHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ------------- MOPAC CHARGES ------------- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.2064 4.2064 2 C 0.1109 3.8891 3 C -0.2257 4.2257 4 C 0.1272 3.8728 5 C -0.1419 4.1419 6 C 0.0403 3.9597 7 O -0.2132 6.2132 8 O -0.0885 6.0885 9 C 0.4114 3.5886 10 O -0.3170 6.3170 11 C -0.1821 4.1821 12 C -0.0508 4.0508 13 C 0.0303 3.9697 14 C -0.0817 4.0817 15 C -0.1724 4.1724 16 C 0.0823 3.9177 17 C -0.1305 4.1305 18 C -0.0844 4.0844 19 O -0.2236 6.2236 20 H 0.1318 0.8682 21 H 0.1496 0.8504 22 H 0.2026 0.7974 23 H 0.1403 0.8597 24 H 0.1619 0.8381 25 H 0.1116 0.8884 26 H 0.1204 0.8796 27 H 0.1003 0.8997 28 H 0.1975 0.8025 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (ANGS) CHARGE 0.000000 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 2.181114 -2.263767 -0.000000 3.143549 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 98.09% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -113.4490840186 -1.888178031E-04 1.980525710E-05 0.000000000E+00-8.703181277E-05-1.045298546E-04 0.000000000E+00 1.079632099E-04-6.135930494E-05 0.000000000E+00-2.300832036E-04 9.461001630E-05 0.000000000E+00 3.245166926E-05-3.867089177E-05 0.000000000E+00 1.379668539E-04-7.733359233E-05 0.000000000E+00 1.743088684E-04 9.285623165E-05 0.000000000E+00 8.995482460E-05-7.780544008E-05 0.000000000E+00-1.369499669E-04 -6.439012780E-05 0.000000000E+00 1.136182411E-04-1.144538365E-04 0.000000000E+00 7.928113962E-05-2.703110007E-04 0.000000000E+00 3.580141287E-04 1.797191324E-04 0.000000000E+00-2.017834176E-04 2.845037658E-04 0.000000000E+00 7.265810494E-05 -3.385819773E-05 0.000000000E+00 6.534775213E-05 3.614926271E-05 0.000000000E+00 -1.245344907E-04 1.460864414E-05 0.000000000E+00 1.399832194E-05 7.095631095E-05 0.000000000E+00-1.021895058E-04-1.342927737E-04 0.000000000E+00 6.687733801E-05 1.205366453E-05 0.000000000E+00-8.420923523E-05 4.424930901E-05 0.000000000E+00 7.621591203E-05-1.048324560E-05 0.000000000E+00-1.100063927E-04-8.171805292E-07 0.000000000E+00 5.746854040E-05 1.881259815E-04 0.000000000E+00-3.400929422E-05 4.685310305E-05 0.000000000E+00 4.073080397E-05-1.997855304E-05 0.000000000E+00 -1.475166644E-05 7.114483730E-06 0.000000000E+00-1.446033578E-04-6.303872230E-05 0.000000000E+00-2.788556210E-05-2.028244131E-05 0.000000000E+00 2.181113990E+00-2.263766636E+00-6.732979584E-16 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 98.41% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon May 10 20:01:45 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 1.810 + 1.290 = 3.101 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node chemcompute-node-0.novalocal were: -rw-r--r--. 1 chemcomp chemcomp 1439 May 10 20:01 /scratch/253729/282283.F05 -rw-rw-r--. 1 chemcomp chemcomp 63897600 May 10 20:01 /scratch/253729/282283.F10 Mon May 10 20:01:48 UTC 2021 0.125u 0.068s 0:06.68 2.6% 0+0k 0+216io 0pf+0w Finishing Up... Looking for IR data... Exception parsing IR in output file could not convert string to float: 'PROPERTY' Looking for thermodynamics data... Looking for UV-Vis data... Exception parsing uvvis in output file could not convert string to float: 'PROPERTY' 253729