----- GAMESS execution script 'rungms' ----- This job is running on host chemcompute-node-0.novalocal under operating system Linux at Tue May 11 00:42:53 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 15229280 47673996 25% / GAMESS temporary binary files will be written to /scratch/253872 GAMESS supplementary output files will be written to /data/slurm/282429 Copying input file 282429.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 282429 ****************************************************** * 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 Tue May 11 00:42:53 2021 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! INPUT CARD>! GAMESS Calculation input file INPUT CARD>! H1 radical --- Geometry optimization 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=PM6 $END INPUT CARD> INPUT CARD> $SCF DIRSCF=.T. SOSCF=.T. $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> INPUT CARD> $DATA INPUT CARD> H1 radical --- Geometry optimization INPUT CARD> C1 INPUT CARD>O 8.0 -5.61843 0.96618 0.11849 INPUT CARD>C 6.0 -4.43097 0.26138 0.06560 INPUT CARD>C 6.0 -4.53821 -1.12223 0.03602 INPUT CARD>C 6.0 -3.36912 -1.88055 -0.00379 INPUT CARD>C 6.0 -2.10700 -1.25075 -0.01251 INPUT CARD>C 6.0 -2.00649 0.14785 0.00670 INPUT CARD>C 6.0 -3.18467 0.90376 0.04582 INPUT CARD>C 6.0 -0.85612 -2.02466 -0.02869 INPUT CARD>C 6.0 0.42915 -1.28349 -0.02193 INPUT CARD>C 6.0 0.43134 0.07439 -0.01592 INPUT CARD>O 8.0 -0.76854 0.82296 -0.00743 INPUT CARD>C 6.0 1.70319 0.89498 -0.01481 INPUT CARD>O 8.0 -3.46852 -3.26387 -0.03153 INPUT CARD>C 6.0 2.99669 0.30739 -0.01525 INPUT CARD>C 6.0 4.16490 1.05327 -0.01352 INPUT CARD>C 6.0 4.10105 2.44148 -0.01216 INPUT CARD>C 6.0 2.85998 3.07048 -0.01260 INPUT CARD>C 6.0 1.68177 2.30958 -0.01398 INPUT CARD>O 8.0 -0.82193 -3.25400 -0.04015 INPUT CARD>O 8.0 1.56814 -2.08240 -0.01978 INPUT CARD>O 8.0 5.24828 3.21169 -0.01051 INPUT CARD>O 8.0 5.40676 0.41657 -0.01298 INPUT CARD>H 1.0 -5.51705 -1.58501 0.04869 INPUT CARD>H 1.0 -3.11792 1.98877 0.06314 INPUT CARD>H 1.0 -4.39646 -3.53754 -0.01119 INPUT CARD>H 1.0 3.13611 -0.75688 -0.01699 INPUT CARD>H 1.0 2.81529 4.15610 -0.01187 INPUT CARD>H 1.0 0.73290 2.84159 -0.01465 INPUT CARD>H 1.0 1.27148 -3.01869 -0.01800 250000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=PM6 IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- H1 radical --- Geometry optimization THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 -10.6172931812 1.8258154548 0.2239136323 C 6.0 -8.3733191598 0.4939365787 0.1239660248 C 6.0 -8.5759733747 -2.1207071952 0.0680679301 C 6.0 -6.3667136198 -3.5537242062 -0.0071620615 C 6.0 -3.9816526561 -2.3635747791 -0.0236404721 C 6.0 -3.7917162971 0.2793959873 0.0126611641 C 6.0 -6.0181536613 1.7078587587 0.0865872448 C 6.0 -1.6178322126 -3.8260526183 -0.0542162386 C 6.0 0.8109759076 -2.4254444080 -0.0414416909 C 6.0 0.8151144075 0.1405767162 -0.0300844377 O 8.0 -1.4523300106 1.5551688989 -0.0140406641 C 6.0 3.2185624050 1.6912669645 -0.0279868419 O 8.0 -6.5545523829 -6.1678199595 -0.0595830604 C 6.0 5.6629229701 0.5808828714 -0.0288183213 C 6.0 7.8705197663 1.9903916911 -0.0255490954 C 6.0 7.7498607619 4.6137282045 -0.0229790680 C 6.0 5.4045785304 5.8023658508 -0.0238105474 C 6.0 3.1780844744 4.3644733467 -0.0264183693 O 8.0 -1.5532224811 -6.1491683640 -0.0758724984 O 8.0 2.9633549104 -3.9351653968 -0.0373787800 O 8.0 9.9178111068 6.0692140575 -0.0198610201 O 8.0 10.2172948814 0.7872031547 -0.0245286433 H 1.0 -10.4257127606 -2.9952345878 0.0920107583 H 1.0 -5.8920144516 3.7582303526 0.1193172989 H 1.0 -8.3081047160 -6.6849812706 -0.0211460338 H 1.0 5.9263885674 -1.4302958056 -0.0321064445 H 1.0 5.3201266760 7.8538901776 -0.0224310475 H 1.0 1.3849801764 5.3698264695 -0.0276844857 H 1.0 2.4027487989 -5.7044969419 -0.0340150678 H 1.0 11.3398299126 4.8881164179 -0.0212972119 H 1.0 9.9447019076 -1.0304675811 -0.0249065885 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.3818834 * 2.3526863 * 3.6301818 4.1547660 2 C 1.3818834 * 0.0000000 1.3880749 * 2.3916949 * 2.7737114 * 3 C 2.3526863 * 1.3880749 * 0.0000000 1.3940608 * 2.4350882 * 4 C 3.6301818 2.3916949 * 1.3940608 * 0.0000000 1.4105570 * 5 C 4.1547660 2.7737114 * 2.4350882 * 1.4105570 * 0.0000000 6 C 3.7051682 2.4278512 * 2.8325905 * 2.4436197 * 1.4023385 * 7 C 2.4356447 * 1.4022507 * 2.4365554 * 2.7908538 * 2.4097071 * 8 C 5.6255117 4.2443400 3.7916163 2.5172518 * 1.4710198 * 9 C 6.4539877 5.1004952 4.9703147 3.8449531 2.5363788 * 10 C 6.1166226 4.8665870 5.1118514 4.2738079 2.8634206 * 11 O 4.8536379 3.7059545 4.2421768 3.7512659 2.4681520 * 12 C 7.3231795 6.1673198 6.5594812 5.7820426 4.3728378 13 O 4.7474142 3.6555618 2.3948740 * 1.3871640 * 2.4303808 * 14 C 8.6413068 7.4282425 7.6694954 6.7313260 5.3362402 15 C 9.7846082 8.6326317 8.9710299 8.0851006 6.6817093 16 C 9.8316769 8.8064890 9.3455424 8.6303797 7.2230497 17 C 8.7366297 7.8137769 8.5037872 7.9570386 6.5836099 18 C 7.4239607 6.4472511 7.1040813 6.5626811 5.1991086 19 O 6.3907353 5.0392707 4.2849717 2.8941085 * 2.3801637 * 20 O 7.8076723 6.4412666 6.1816301 4.9414103 3.7680696 21 O 11.0970421 10.1191898 10.7032899 10.0095223 8.6031110 22 O 11.0396635 9.8392678 10.0634355 9.0715442 7.6965281 23 H 2.5541575 * 2.1421979 * 1.0827990 * 2.1688018 * 3.4269398 24 H 2.7020926 * 2.1697886 * 3.4199825 3.8780431 3.3944325 25 H 4.6683532 3.7998527 2.4199265 * 1.9496405 * 3.2358982 26 H 8.9235229 7.6357301 7.6831945 6.6015775 5.2663204 27 H 9.0177723 8.2269757 9.0519072 8.6422298 7.3118374 28 H 6.6237664 5.7731687 6.5953800 6.2550214 4.9811930 29 H 7.9604446 6.5790413 6.1116263 4.7781516 3.8131049 30 H 11.7323868 10.6880465 11.1726702 10.3803288 8.9700595 31 H 10.9862079 9.7273066 9.8178094 8.7343012 7.4031978 6 C 7 C 8 C 9 C 10 C 1 O 3.7051682 2.4356447 * 5.6255117 6.4539877 6.1166226 2 C 2.4278512 * 1.4022507 * 4.2443400 5.1004952 4.8665870 3 C 2.8325905 * 2.4365554 * 3.7916163 4.9703147 5.1118514 4 C 2.4436197 * 2.7908538 * 2.5172518 * 3.8449531 4.2738079 5 C 1.4023385 * 2.4097071 * 1.4710198 * 2.5363788 * 2.8634206 * 6 C 0.0000000 1.4003708 * 2.4585368 * 2.8252250 * 2.4390414 * 7 C 1.4003708 * 0.0000000 3.7421038 4.2247305 3.7104171 8 C 2.4585368 * 3.7421038 0.0000000 1.4836771 * 2.4624636 * 9 C 2.8252250 * 4.2247305 1.4836771 * 0.0000000 1.3578951 * 10 C 2.4390414 * 3.7104171 2.4624636 * 1.3578951 * 0.0000000 11 O 1.4101395 * 2.4180671 * 2.8490458 * 2.4231804 * 1.4142635 * 12 C 3.7842293 4.8882439 3.8825968 2.5236799 * 1.5135956 * 13 O 3.7119842 4.1780012 2.8914154 * 4.3719365 5.1335301 14 C 5.0057712 6.2103622 4.5036411 3.0204644 2.5759096 * 15 C 6.2374874 7.3513301 5.8893569 4.4063983 3.8597516 16 C 6.5240432 7.4464529 6.6723470 5.2305207 4.3669097 17 C 5.6766776 6.4215171 6.3063547 4.9865896 3.8567938 18 C 4.2751335 5.0657817 5.0226227 3.8051639 2.5611820 * 19 O 3.6024937 4.7829802 1.2298687 * 2.3341900 * 3.5566069 20 O 4.2133948 5.6134355 2.4249639 * 1.3912441 * 2.4380468 * 21 O 7.8752206 8.7432465 8.0425985 6.5902039 5.7485295 22 O 7.4181449 8.6054332 6.7218685 5.2599321 4.9871735 23 H 3.9151754 3.4108622 4.6822589 5.9542586 6.1758503 24 H 2.1511505 * 1.0871993 * 4.6077969 4.8266581 4.0334040 25 H 4.3925364 4.6040016 3.8500804 5.3261026 6.0294041 26 H 5.2216312 6.5355895 4.1887114 2.7577119 * 2.8296275 * 27 H 6.2702452 6.8249955 7.1889727 5.9399415 4.7269007 28 H 3.8419980 4.3710635 5.1191377 4.1362546 2.7835833 * 29 H 4.5577048 5.9369150 2.3483806 * 1.9288479 * 3.2051495 30 H 8.3704592 9.3385208 8.2632825 6.7839067 6.1098514 31 H 7.3020006 8.5707704 6.2949487 4.8894141 4.8707522 11 O 12 C 13 O 14 C 15 C 1 O 4.8536379 7.3231795 4.7474142 8.6413068 9.7846082 2 C 3.7059545 6.1673198 3.6555618 7.4282425 8.6326317 3 C 4.2421768 6.5594812 2.3948740 * 7.6694954 8.9710299 4 C 3.7512659 5.7820426 1.3871640 * 6.7313260 8.0851006 5 C 2.4681520 * 4.3728378 2.4303808 * 5.3362402 6.6817093 6 C 1.4101395 * 3.7842293 3.7119842 5.0057712 6.2374874 7 C 2.4180671 * 4.8882439 4.1780012 6.2103622 7.3513301 8 C 2.8490458 * 3.8825968 2.8914154 * 4.5036411 5.8893569 9 C 2.4231804 * 2.5236799 * 4.3719365 3.0204644 4.4063983 10 C 1.4142635 * 1.5135956 * 5.1335301 2.5759096 * 3.8597516 11 O 0.0000000 2.4727900 * 4.8982295 3.8003724 4.9388167 12 C 2.4727900 * 0.0000000 6.6364823 1.4207056 * 2.4667942 * 13 O 4.8982295 6.6364823 0.0000000 7.3860073 8.7696706 14 C 3.8003724 1.4207056 * 7.3860073 0.0000000 1.3860211 * 15 C 4.9388167 2.4667942 * 8.7696706 1.3860211 * 0.0000000 16 C 5.1315238 2.8533142 * 9.4789126 2.4029067 * 1.3896783 * 17 C 4.2681999 2.4639335 * 8.9540081 2.7664712 * 2.4024890 * 18 C 2.8660253 * 1.4147624 * 7.5887509 2.3953666 * 2.7828492 * 19 O 4.0774409 4.8570473 2.6466224 * 5.2216834 6.5895188 20 O 3.7284504 2.9804454 * 5.1733890 2.7842184 * 4.0713177 21 O 6.4736515 4.2349530 10.8589098 3.6748658 2.4150566 * 22 O 6.1886601 3.7343420 9.6081516 2.4125428 * 1.3955656 * 23 H 5.3244545 7.6345431 2.6498078 * 8.7217564 10.0351655 24 H 2.6236767 * 4.9442446 5.2651790 6.3420532 7.3430582 25 H 5.6723697 7.5400913 0.9676681 * 8.3331969 9.7145472 26 H 4.2121583 2.1867569 * 7.0644425 1.0733646 * 2.0820816 * 27 H 4.8942496 3.4455303 9.7233024 3.8529840 3.3836377 28 H 2.5157983 * 2.1750295 * 7.4114005 3.3980752 3.8699759 29 H 4.3497205 3.9374099 4.7463561 3.7468874 4.9952735 30 H 6.9953139 4.6185648 11.1309024 3.7709065 2.3920298 * 31 H 6.1843134 3.8396833 9.1444980 2.4209553 * 1.9391168 * 16 C 17 C 18 C 19 O 20 O 1 O 9.8316769 8.7366297 7.4239607 6.3907353 7.8076723 2 C 8.8064890 7.8137769 6.4472511 5.0392707 6.4412666 3 C 9.3455424 8.5037872 7.1040813 4.2849717 6.1816301 4 C 8.6303797 7.9570386 6.5626811 2.8941085 * 4.9414103 5 C 7.2230497 6.5836099 5.1991086 2.3801637 * 3.7680696 6 C 6.5240432 5.6766776 4.2751335 3.6024937 4.2133948 7 C 7.4464529 6.4215171 5.0657817 4.7829802 5.6134355 8 C 6.6723470 6.3063547 5.0226227 1.2298687 * 2.4249639 * 9 C 5.2305207 4.9865896 3.8051639 2.3341900 * 1.3912441 * 10 C 4.3669097 3.8567938 2.5611820 * 3.5566069 2.4380468 * 11 O 5.1315238 4.2681999 2.8660253 * 4.0774409 3.7284504 12 C 2.8533142 * 2.4639335 * 1.4147624 * 4.8570473 2.9804454 * 13 O 9.4789126 8.9540081 7.5887509 2.6466224 * 5.1733890 14 C 2.4029067 * 2.7664712 * 2.3953666 * 5.2216834 2.7842184 * 15 C 1.3896783 * 2.4024890 * 2.7828492 * 6.5895188 4.0713177 16 C 0.0000000 1.3913648 * 2.4228736 * 7.5282805 5.1847065 17 C 1.3913648 * 0.0000000 1.4025511 * 7.3182148 5.3123511 18 C 2.4228736 * 1.4025511 * 0.0000000 6.1010344 4.3934535 19 O 7.5282805 7.3182148 6.1010344 0.0000000 2.6618595 * 20 O 5.1847065 5.3123511 4.3934535 2.6618595 * 0.0000000 21 O 1.3817970 * 2.3924718 * 3.6788324 8.8686794 6.4475503 22 O 2.4093858 * 3.6782233 4.1784014 7.2298272 4.5803822 23 H 10.4270884 9.5839436 8.1850332 4.9837307 7.1029573 24 H 7.2335430 6.0754524 4.8110176 5.7244106 6.2080963 25 H 10.3902049 9.8143697 8.4340797 3.5858748 6.1395406 26 H 3.3407543 3.8373105 3.3938608 4.6799813 2.0531783 * 27 H 2.1431520 * 1.0865397 * 2.1666814 * 8.2546806 6.3619437 28 H 3.3918326 2.1393607 * 1.0878370 * 6.2908158 4.9943298 29 H 6.1497932 6.2929606 5.3440448 2.1067100 * 0.9821656 * 30 H 1.9052711 * 3.1778434 4.3278908 8.9812999 6.4380648 31 H 3.2046599 4.3411998 4.5795239 6.6601947 4.0013860 21 O 22 O 23 H 24 H 25 H 1 O 11.0970421 11.0396635 2.5541575 * 2.7020926 * 4.6683532 2 C 10.1191898 9.8392678 2.1421979 * 2.1697886 * 3.7998527 3 C 10.7032899 10.0634355 1.0827990 * 3.4199825 2.4199265 * 4 C 10.0095223 9.0715442 2.1688018 * 3.8780431 1.9496405 * 5 C 8.6031110 7.6965281 3.4269398 3.3944325 3.2358982 6 C 7.8752206 7.4181449 3.9151754 2.1511505 * 4.3925364 7 C 8.7432465 8.6054332 3.4108622 1.0871993 * 4.6040016 8 C 8.0425985 6.7218685 4.6822589 4.6077969 3.8500804 9 C 6.5902039 5.2599321 5.9542586 4.8266581 5.3261026 10 C 5.7485295 4.9871735 6.1758503 4.0334040 6.0294041 11 O 6.4736515 6.1886601 5.3244545 2.6236767 * 5.6723697 12 C 4.2349530 3.7343420 7.6345431 4.9442446 7.5400913 13 O 10.8589098 9.6081516 2.6498078 * 5.2651790 0.9676681 * 14 C 3.6748658 2.4125428 * 8.7217564 6.3420532 8.3331969 15 C 2.4150566 * 1.3955656 * 10.0351655 7.3430582 9.7145472 16 C 1.3817970 * 2.4093858 * 10.4270884 7.2335430 10.3902049 17 C 2.3924718 * 3.6782233 9.5839436 6.0754524 9.8143697 18 C 3.6788324 4.1784014 8.1850332 4.8110176 8.4340797 19 O 8.8686794 7.2298272 4.9837307 5.7244106 3.5858748 20 O 6.4475503 4.5803822 7.1029573 6.2080963 6.1395406 21 O 0.0000000 2.7996103 * 11.7857611 8.4554278 11.7717083 22 O 2.7996103 * 0.0000000 11.1058431 8.6687817 10.5706249 23 H 11.7857611 11.1058431 0.0000000 4.3044090 2.2520393 * 24 H 8.4554278 8.6687817 4.3044090 0.0000000 5.6727676 25 H 11.7717083 10.5706249 2.2520393 * 5.6727676 0.0000000 26 H 4.4956481 2.5559445 * 8.6929449 6.8306593 8.0294280 27 H 2.6098568 * 4.5497036 10.1188883 6.3171138 10.5452091 28 H 4.5305240 5.2655192 7.6590257 3.9448914 8.1855755 29 H 7.3913889 5.3760187 6.9385896 6.6594348 5.6916426 30 H 0.9782098 * 2.2499422 * 12.2501837 9.1385843 12.0668418 31 H 3.7570179 0.9726263 * 10.8297617 8.7555093 10.1118349 26 H 27 H 28 H 29 H 30 H 1 O 8.9235229 9.0177723 6.6237664 7.9604446 11.7323868 2 C 7.6357301 8.2269757 5.7731687 6.5790413 10.6880465 3 C 7.6831945 9.0519072 6.5953800 6.1116263 11.1726702 4 C 6.6015775 8.6422298 6.2550214 4.7781516 10.3803288 5 C 5.2663204 7.3118374 4.9811930 3.8131049 8.9700595 6 C 5.2216312 6.2702452 3.8419980 4.5577048 8.3704592 7 C 6.5355895 6.8249955 4.3710635 5.9369150 9.3385208 8 C 4.1887114 7.1889727 5.1191377 2.3483806 * 8.2632825 9 C 2.7577119 * 5.9399415 4.1362546 1.9288479 * 6.7839067 10 C 2.8296275 * 4.7269007 2.7835833 * 3.2051495 6.1098514 11 O 4.2121583 4.8942496 2.5157983 * 4.3497205 6.9953139 12 C 2.1867569 * 3.4455303 2.1750295 * 3.9374099 4.6185648 13 O 7.0644425 9.7233024 7.4114005 4.7463561 11.1309024 14 C 1.0733646 * 3.8529840 3.3980752 3.7468874 3.7709065 15 C 2.0820816 * 3.3836377 3.8699759 4.9952735 2.3920298 * 16 C 3.3407543 2.1431520 * 3.3918326 6.1497932 1.9052711 * 17 C 3.8373105 1.0865397 * 2.1393607 * 6.2929606 3.1778434 18 C 3.3938608 2.1666814 * 1.0878370 * 5.3440448 4.3278908 19 O 4.6799813 8.2546806 6.2908158 2.1067100 * 8.9812999 20 O 2.0531783 * 6.3619437 4.9943298 0.9821656 * 6.4380648 21 O 4.4956481 2.6098568 * 4.5305240 7.3913889 0.9782098 * 22 O 2.5559445 * 4.5497036 5.2655192 5.3760187 2.2499422 * 23 H 8.6929449 10.1188883 7.6590257 6.9385896 12.2501837 24 H 6.8306593 6.3171138 3.9448914 6.6594348 9.1385843 25 H 8.0294280 10.5452091 8.1855755 5.6916426 12.0668418 26 H 0.0000000 4.9234464 4.3271711 2.9313189 * 4.4029263 27 H 4.9234464 0.0000000 2.4625784 * 7.3390053 3.5511162 28 H 4.3271711 2.4625784 * 0.0000000 5.8849776 5.2740450 29 H 2.9313189 * 7.3390053 5.8849776 0.0000000 7.3339278 30 H 4.4029263 3.5511162 5.2740450 7.3339278 0.0000000 31 H 2.1369037 * 5.3001933 5.6558282 4.6953170 3.2178168 31 H 1 O 10.9862079 2 C 9.7273066 3 C 9.8178094 4 C 8.7343012 5 C 7.4031978 6 C 7.3020006 7 C 8.5707704 8 C 6.2949487 9 C 4.8894141 10 C 4.8707522 11 O 6.1843134 12 C 3.8396833 13 O 9.1444980 14 C 2.4209553 * 15 C 1.9391168 * 16 C 3.2046599 17 C 4.3411998 18 C 4.5795239 19 O 6.6601947 20 O 4.0013860 21 O 3.7570179 22 O 0.9726263 * 23 H 10.8297617 24 H 8.7555093 25 H 10.1118349 26 H 2.1369037 * 27 H 5.3001933 28 H 5.6558282 29 H 4.6953170 30 H 3.2178168 31 H 0.0000000 * ... LESS THAN 3.000 TOTAL NUMBER OF BASIS SET SHELLS = 31 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 97 NUMBER OF ELECTRONS = 111 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 56 NUMBER OF OCCUPIED ORBITALS (BETA ) = 55 TOTAL NUMBER OF ATOMS = 31 THE NUCLEAR REPULSION ENERGY IS 1677.7247724671 THE PARAMETERS USED IN THIS CALCULATION ARE DESCRIBED IN: H: (PM6) J. J. P. STEWART, J Mol Model (2007) 13:1173-1213 C: (PM6) J. J. P. STEWART, J Mol Model (2007) 13:1173-1213 O: (PM6) J. J. P. STEWART, J Mol Model (2007) 13:1173-1213 THERE ARE 22 HEAVY AND 9 LIGHT ATOMS, YIELDING A TOTAL OF 25116 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 SOSCF IN EFFECT DIIS or SOSCF will be reset if energy rises ORBITAL PRINTING OPTION: NPREO= 1 97 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 C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 97 ..... 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 ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.6184300000 0.9661800000 0.1184900000 C 6.0 -4.4309700000 0.2613800000 0.0656000000 C 6.0 -4.5382100000 -1.1222300000 0.0360200000 C 6.0 -3.3691200000 -1.8805500000 -0.0037900000 C 6.0 -2.1070000000 -1.2507500000 -0.0125100000 C 6.0 -2.0064900000 0.1478500000 0.0067000000 C 6.0 -3.1846700000 0.9037600000 0.0458200000 C 6.0 -0.8561200000 -2.0246600000 -0.0286900000 C 6.0 0.4291500000 -1.2834900000 -0.0219300000 C 6.0 0.4313400000 0.0743900000 -0.0159200000 O 8.0 -0.7685400000 0.8229600000 -0.0074300000 C 6.0 1.7031900000 0.8949800000 -0.0148100000 O 8.0 -3.4685200000 -3.2638700000 -0.0315300000 C 6.0 2.9966900000 0.3073900000 -0.0152500000 C 6.0 4.1649000000 1.0532700000 -0.0135200000 C 6.0 4.1010500000 2.4414800000 -0.0121600000 C 6.0 2.8599800000 3.0704800000 -0.0126000000 C 6.0 1.6817700000 2.3095800000 -0.0139800000 O 8.0 -0.8219300000 -3.2540000000 -0.0401500000 O 8.0 1.5681400000 -2.0824000000 -0.0197800000 O 8.0 5.2482800000 3.2116900000 -0.0105100000 O 8.0 5.4067600000 0.4165700000 -0.0129800000 H 1.0 -5.5170500000 -1.5850100000 0.0486900000 H 1.0 -3.1179200000 1.9887700000 0.0631400000 H 1.0 -4.3964600000 -3.5375400000 -0.0111900000 H 1.0 3.1361100000 -0.7568800000 -0.0169900000 H 1.0 2.8152900000 4.1561000000 -0.0118700000 H 1.0 0.7329000000 2.8415900000 -0.0146500000 H 1.0 1.2714800000 -3.0186900000 -0.0180000000 H 1.0 6.0007800000 2.5866800000 -0.0112700000 H 1.0 5.2625100000 -0.5453000000 -0.0131800000 ******************** 1 ELECTRON INTEGRALS ******************** ************************** 1 AND 2 ELECTRON INTEGRALS ************************** MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 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= 0.0 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= 0.0 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). 56 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 58=A 59=A 60=A 61=A 62=A 63=A 64=A 65=A 66=A SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 55 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 58=A 59=A 60=A 61=A 62=A 63=A 64=A 65=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71% --------------------------- U-PM6 SCF CALCULATION --------------------------- NUCLEAR ENERGY = 778.8452212077 MAXIT =200 NPUNCH= 2 MULT= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T DENSITY MATRIX CONV= 2.00E-05 SOSCF WILL OPTIMIZE 2296 ALPHA AND 2310 BETA ROTATION ANGLES. SOGTOL= 2.500E-01 MEMORY REQUIRED FOR UHF/ROHF ITERS= 153496 WORDS. NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 -146.3459516559 -146.3459516559 0.889687439 0.000000000 0 0 ---------------START SECOND ORDER SCF--------------- 2 1 -146.6691810645 -0.3232294085 0.524464284 0.080330399 0 0 3 2 -146.2357572575 0.4334238070 0.743911467 0.333685782 0 0 4 3 -146.6310478283 -0.3952905708 0.725563513 0.059188487 0 0 5 4 -146.3897032438 0.2413445845 0.754302762 0.167238568 0 0 6 5 -146.7269477070 -0.3372444632 0.568370530 0.123842160 0 0 7 6 -146.4684893331 0.2584583738 0.667237487 0.159866890 0 0 8 7 -146.7365449157 -0.2680555826 0.480862139 0.076246286 0 0 9 8 -146.4910635948 0.2454813209 0.422710832 0.212584931 0 0 10 9 -146.7803469719 -0.2892833772 0.548956234 0.073473980 0 0 11 10 -146.5724908734 0.2078560985 0.469762636 0.137725829 0 0 12 11 -146.7885564827 -0.2160656092 0.406869049 0.041200539 0 0 13 12 -146.6334119141 0.1551445685 0.328514040 0.133474007 0 0 14 13 -146.7775892704 -0.1441773563 0.446228848 0.035535653 0 0 15 14 -146.6630343715 0.1145548990 0.355797193 0.120119757 0 0 16 15 -146.7759760069 -0.1129416355 0.497052777 0.063787925 0 0 17 16 -146.7009413892 0.0750346177 0.602500226 0.096957221 0 0 18 17 -146.7426858853 -0.0417444962 0.458224366 0.064066935 0 0 19 18 -146.7733315483 -0.0306456630 0.257086746 0.061790648 0 0 20 19 -146.7938431076 -0.0205115593 0.285864252 0.058043944 0 0 21 20 -146.8022716000 -0.0084284924 0.146155193 0.030963608 0 0 22 21 -146.8160747815 -0.0138031815 0.152396364 0.036231506 0 0 23 22 -146.8194846595 -0.0034098781 0.073061388 0.024895048 0 0 24 23 -146.8262024205 -0.0067177609 0.071056427 0.014406885 0 0 25 24 -146.8251352786 0.0010671418 0.076414935 0.015518848 0 0 26 25 -146.8286382407 -0.0035029621 0.067304913 0.005352919 0 0 27 26 -146.8284355653 0.0002026754 0.030586435 0.005791054 0 0 28 27 -146.8292436106 -0.0008080453 0.039304644 0.002775217 0 0 29 28 -146.8293914758 -0.0001478652 0.087840180 0.005666891 0 0 30 29 -146.8298684806 -0.0004770048 0.173977857 0.004215139 0 0 31 30 -146.8297747539 0.0000937267 0.079465438 0.005122508 0 0 32 31 -146.8302279699 -0.0004532160 0.016402347 0.002445416 0 0 33 32 -146.8302260899 0.0000018799 0.040237273 0.002508021 0 0 34 33 -146.8303442403 -0.0001181504 0.009858095 0.001731557 0 0 35 34 -146.8303477673 -0.0000035270 0.013862538 0.001712239 0 0 36 35 -146.8304038723 -0.0000561050 0.006323001 0.001128439 0 0 37 36 -146.8304018388 0.0000020334 0.004078055 0.001935893 0 0 38 37 -146.8304361885 -0.0000343496 0.005770850 0.000448729 0 0 39 38 -146.8304393053 -0.0000031169 0.005099562 0.000695658 0 0 40 39 -146.8304534211 -0.0000141157 0.005854121 0.000231104 0 0 41 40 -146.8304537081 -0.0000002870 0.002231092 0.000676853 0 0 42 41 -146.8304583688 -0.0000046607 0.001240905 0.000416659 0 0 43 42 -146.8304575649 0.0000008039 0.001339769 0.000459777 0 0 44 43 -146.8304606064 -0.0000030415 0.001194617 0.000116705 0 0 45 44 -146.8304611306 -0.0000005243 0.001531255 0.000218146 0 0 46 45 -146.8304631634 -0.0000020328 0.008505949 0.000115957 0 0 47 46 -146.8304695814 -0.0000064180 0.024563451 0.000368315 0 0 48 47 -146.8304864473 -0.0000168658 0.133209641 0.001124322 0 0 NEXT ENERGY RISES: SWITCHING SOSCF OFF FOR 5 ITERS, NEW SOGTOL= 1.01E-03 49 48 -146.8304584247 0.0000280225 0.006634454 0.004487743 0 0 50 49 -146.8307115741 -0.0002531494 0.004426035 0.000695003 0 0 51 50 -146.8307606657 -0.0000490916 0.003352946 0.000454762 0 0 52 0 -146.8307828914 -0.0000222257 0.009088655 0.000351147 0 0 53 1 -146.8308084883 -0.0000255969 0.001084101 0.000221040 0 0 ---------------START SECOND ORDER SCF--------------- 54 2 -146.8308122428 -0.0000037546 0.001016770 0.000159170 0 0 55 3 -146.8308144920 -0.0000022492 0.009616756 0.000145041 0 0 56 4 -146.8308255070 -0.0000110150 0.004094704 0.000115554 0 0 57 5 -146.8308283628 -0.0000028557 0.002176985 0.000254464 0 0 NEXT ENERGY RISES: SWITCHING SOSCF OFF FOR 5 ITERS, NEW SOGTOL= 2.29E-04 58 6 -146.8308218849 0.0000064779 0.001120557 0.000864640 0 0 59 7 -146.8308288557 -0.0000069708 0.000645807 0.000355412 0 0 60 8 -146.8308306059 -0.0000017502 0.000602605 0.000182824 0 0 61 9 -146.8308314876 -0.0000008816 0.000590177 0.000108972 0 0 62 10 -146.8308321183 -0.0000006307 0.000575734 0.000088307 0 0 ---------------START SECOND ORDER SCF--------------- 63 11 -146.8308326449 -0.0000005266 0.000559694 0.000081249 0 0 64 12 -146.8308331139 -0.0000004689 0.012618990 0.000076300 0 0 65 13 -146.8308385075 -0.0000053937 0.000745038 0.000147280 0 0 66 14 -146.8308376379 0.0000008696 0.000652920 0.000347935 0 0 67 15 -146.8308386282 -0.0000009902 0.000230737 0.000132852 0 0 68 16 -146.8308387440 -0.0000001159 0.003479089 0.000119414 0 0 69 17 -146.8308398828 -0.0000011388 0.001713380 0.000083881 0 0 70 18 -146.8308402390 -0.0000003562 0.000906304 0.000070672 0 0 71 19 -146.8308404027 -0.0000001637 0.000310444 0.000022371 0 0 72 20 -146.8308404592 -0.0000000565 0.000454813 0.000018878 0 0 73 21 -146.8308405133 -0.0000000541 0.000330348 0.000028051 0 0 74 22 -146.8308405409 -0.0000000276 0.000181617 0.000020283 0 0 75 23 -146.8308405523 -0.0000000114 0.000081984 0.000006541 0 0 76 24 -146.8308405563 -0.0000000040 0.000052998 0.000004407 0 0 77 25 -146.8308405582 -0.0000000019 0.000036301 0.000004593 0 0 78 26 -146.8308405591 -0.0000000009 0.000027419 0.000001768 0 0 79 27 -146.8308405595 -0.0000000004 0.000027978 0.000001331 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= 0.4 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8308405595 AFTER 79 ITERATIONS HEAT OF FORMATION IS -156.93465 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.056 -------------------- ----- ALPHA SET ----- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -1.2232 -1.1829 -1.1796 -1.1753 -1.1639 A A A A A 1 O 1 S 0.873280 0.009088 0.038544 -0.014248 -0.000245 2 O 1 X 0.190546 0.005757 0.012117 0.013863 0.001388 3 O 1 Y -0.115548 -0.006610 -0.006352 -0.013591 -0.000894 4 O 1 Z -0.008583 -0.000309 -0.000483 -0.000688 -0.000058 5 C 2 S 0.312316 0.036643 0.046091 0.105136 0.008562 6 C 2 X -0.203445 0.005682 0.015413 0.039305 0.004022 7 C 2 Y 0.111900 -0.021831 0.000225 -0.048324 -0.002161 8 C 2 Z 0.008900 -0.000565 -0.000232 -0.002009 -0.000140 9 C 3 S 0.088630 0.098758 0.013366 0.200357 0.008370 10 C 3 X -0.027646 0.042578 0.013739 0.078786 0.004011 11 C 3 Y 0.085978 -0.041003 0.026588 -0.050317 0.001591 12 C 3 Z 0.002868 -0.001581 0.000349 -0.002529 -0.000041 13 C 4 S -0.005555 0.232816 0.007571 0.343680 0.010093 14 C 4 X -0.009268 -0.005949 0.045969 -0.064559 0.001429 15 C 4 Y 0.024553 -0.102653 0.065478 -0.120227 0.004282 16 C 4 Z 0.000772 -0.001529 0.000671 -0.001122 0.000073 17 C 5 S -0.009836 0.124828 0.199432 0.122193 0.019340 18 C 5 X -0.010397 -0.000298 0.082355 -0.093053 0.002209 19 C 5 Y 0.003838 -0.096169 0.066776 0.022975 0.008616 20 C 5 Z 0.000239 -0.000527 0.000603 0.001467 0.000141 21 C 6 S -0.012634 -0.031266 0.325943 0.140868 0.032829 22 C 6 X -0.025992 -0.049971 0.172109 -0.004981 0.012433 23 C 6 Y -0.001719 -0.045212 0.020062 -0.006641 0.001600 24 C 6 Z 0.000552 0.000338 -0.002139 0.000126 -0.000140 25 C 7 S 0.070662 0.004152 0.093339 0.097482 0.013134 26 C 7 X -0.079403 -0.018821 0.058567 0.008788 0.005253 27 C 7 Y -0.009216 -0.013591 -0.035275 -0.048954 -0.005290 28 C 7 Z 0.002038 0.000199 -0.001640 -0.000980 -0.000184 29 C 8 S -0.017311 0.363401 0.241686 -0.160363 0.006889 30 C 8 X 0.001418 0.029591 0.008743 -0.073777 -0.001380 31 C 8 Y -0.000402 -0.213936 0.019489 0.135763 0.010835 32 C 8 Z -0.000020 -0.001430 0.000595 0.001390 0.000137 33 C 9 S -0.010250 0.176695 0.191628 -0.124369 0.015203 34 C 9 X 0.006099 0.014991 -0.088659 -0.042595 -0.001521 35 C 9 Y -0.002443 -0.136822 0.044784 0.101548 0.009588 36 C 9 Z -0.000018 -0.000381 0.000406 0.000273 0.000072 37 C 10 S -0.014480 -0.027427 0.260758 0.022853 0.030655 38 C 10 X 0.012188 0.043405 -0.191698 -0.047509 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0.012562 95 H 29 S -0.160554 0.149722 96 H 30 S -0.028753 -0.096384 97 H 31 S -0.058389 0.042844 ----- BETA SET ----- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -1.1864 -1.1778 -1.1756 -1.1634 -1.1414 A A A A A 1 O 1 S -0.006965 -0.014809 -0.003465 -0.000209 0.174176 2 O 1 X -0.001490 -0.006099 0.015144 0.001512 0.121385 3 O 1 Y -0.000153 0.005320 -0.012478 -0.000975 -0.074233 4 O 1 Z 0.000057 0.000330 -0.000695 -0.000063 -0.005352 5 C 2 S 0.009128 -0.011163 0.116058 0.010467 0.438832 6 C 2 X 0.005847 0.017758 0.043902 0.004990 0.054410 7 C 2 Y -0.013816 0.009446 -0.049749 -0.002660 -0.037955 8 C 2 Z -0.000421 -0.000204 -0.002116 -0.000174 -0.001860 9 C 3 S 0.050431 -0.063785 0.208678 0.010263 0.299485 10 C 3 X 0.026802 -0.013028 0.086264 0.004964 0.090237 11 C 3 Y -0.027393 0.040379 -0.048210 0.001868 0.132745 12 C 3 Z -0.001015 0.001080 -0.002609 -0.000053 0.001299 13 C 4 S 0.149814 -0.126004 0.367041 0.012404 0.177643 14 C 4 X 0.015083 0.061605 -0.047817 0.001685 0.021878 15 C 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0.009230 0.046330 -0.000669 18 C 5 X 0.018146 -0.042245 -0.002663 0.034697 -0.000940 19 C 5 Y -0.035336 -0.030730 -0.002134 0.067272 0.002902 20 C 5 Z -0.000528 0.000013 0.000016 0.000462 0.000031 21 C 6 S 0.027636 0.004467 0.003021 0.003698 -0.004291 22 C 6 X -0.009751 0.028634 0.001870 -0.054244 -0.006682 23 C 6 Y 0.003978 0.120305 0.009954 0.158983 -0.002353 24 C 6 Z -0.000017 0.001351 0.000060 0.003822 0.000076 25 C 7 S 0.002736 -0.092756 -0.002139 -0.437198 0.005914 26 C 7 X -0.003043 -0.098695 -0.005738 -0.015186 0.000921 27 C 7 Y 0.042696 -0.186669 -0.002543 -0.383331 0.008851 28 C 7 Z 0.000879 -0.000707 0.000116 -0.006419 0.000139 29 C 8 S -0.100623 -0.021483 -0.000768 -0.002360 0.015671 30 C 8 X 0.020440 0.063601 0.008145 0.010829 0.003132 31 C 8 Y 0.073227 -0.021417 0.002566 -0.021756 -0.009673 32 C 8 Z 0.000597 -0.000516 0.000002 -0.000265 -0.000064 33 C 9 S -0.230953 -0.036519 -0.014895 -0.005508 0.025280 34 C 9 X -0.226432 -0.024459 0.000044 -0.012446 0.026108 35 C 9 Y -0.060878 0.008849 -0.004370 0.003389 0.023857 36 C 9 Z -0.000806 0.000058 -0.000046 -0.000020 0.000118 37 C 10 S 0.085883 -0.014953 -0.016385 -0.018317 -0.034312 38 C 10 X 0.063123 0.017033 -0.006012 0.023894 -0.003895 39 C 10 Y -0.146485 -0.038092 -0.038366 -0.021759 0.007301 40 C 10 Z -0.000761 -0.000123 -0.000088 0.000016 0.000108 41 O 11 S 0.016638 -0.008197 0.001730 -0.001663 0.000198 42 O 11 X 0.034815 0.053594 0.012826 0.043007 -0.003496 43 O 11 Y 0.003691 -0.002647 -0.004375 -0.025837 -0.015454 44 O 11 Z -0.000157 -0.000802 -0.000110 -0.001024 0.000008 45 C 12 S -0.017826 -0.002424 0.016556 -0.002607 -0.041056 46 C 12 X 0.011461 -0.017290 -0.082559 -0.011903 -0.092389 47 C 12 Y 0.014575 -0.007367 0.047762 0.002728 0.019367 48 C 12 Z 0.000086 -0.000009 -0.000013 -0.000018 -0.000085 49 O 13 S -0.000688 -0.007952 -0.000614 -0.004915 -0.000162 50 O 13 X 0.013094 0.034843 0.002785 -0.014954 0.000209 51 O 13 Y 0.014448 -0.016763 0.000008 -0.013360 -0.000204 52 O 13 Z -0.000032 -0.001062 -0.000062 0.000033 -0.000010 53 C 14 S -0.110613 -0.003085 0.078642 0.002099 -0.142981 54 C 14 X -0.022613 -0.004045 0.033946 -0.004817 -0.113087 55 C 14 Y 0.173103 0.024226 0.092513 0.010718 0.225222 56 C 14 Z 0.000278 0.000038 0.000197 0.000020 0.000377 57 C 15 S 0.007638 -0.004133 -0.021052 -0.000754 0.073033 58 C 15 X 0.028234 0.006050 0.165401 0.004582 0.028112 59 C 15 Y -0.046676 -0.005211 0.026626 -0.001694 -0.043801 60 C 15 Z -0.000049 -0.000004 0.000154 -0.000001 -0.000066 61 C 16 S 0.039478 0.016313 -0.195654 0.002670 0.122839 62 C 16 X 0.014213 -0.005600 -0.083165 -0.002910 -0.056145 63 C 16 Y 0.011928 0.006274 -0.177603 0.000367 0.177412 64 C 16 Z 0.000031 0.000005 -0.000290 -0.000002 0.000138 65 C 17 S 0.010259 -0.012104 -0.047623 -0.003571 -0.270908 66 C 17 X -0.044351 0.000550 0.097292 -0.001398 -0.141411 67 C 17 Y -0.021332 0.019373 -0.147232 0.002781 -0.176764 68 C 17 Z -0.000049 0.000015 -0.000018 0.000002 -0.000256 69 C 18 S -0.026820 0.016149 -0.089232 -0.003380 -0.238072 70 C 18 X -0.037787 0.009648 0.100534 0.008537 0.299368 71 C 18 Y -0.019413 0.002985 0.023845 -0.001827 -0.141665 72 C 18 Z -0.000046 0.000002 0.000117 0.000005 0.000243 73 O 19 S 0.022338 -0.004586 0.000620 -0.005937 -0.002205 74 O 19 X -0.060421 -0.023094 -0.003292 -0.003854 0.010367 75 O 19 Y 0.082695 -0.000941 0.001418 -0.009018 -0.011269 76 O 19 Z 0.000291 0.000045 0.000013 -0.000067 -0.000008 77 O 20 S -0.118497 -0.008268 -0.002275 0.001117 0.025125 78 O 20 X -0.004861 -0.007504 -0.002510 -0.004394 -0.035924 79 O 20 Y 0.497492 0.050243 0.007815 0.006902 -0.105603 80 O 20 Z -0.000928 -0.000114 -0.000009 -0.000015 0.000127 81 O 21 S 0.006508 0.007785 -0.102047 0.000556 0.025019 82 O 21 X 0.044794 0.023119 -0.430474 0.000766 0.161289 83 O 21 Y -0.007977 -0.012019 0.168434 -0.000742 -0.059316 84 O 21 Z 0.000000 -0.000011 0.000122 -0.000001 -0.000018 85 O 22 S 0.005247 -0.002695 0.045485 -0.000233 -0.003079 86 O 22 X 0.021086 0.003126 0.007454 0.001354 0.040281 87 O 22 Y -0.040820 0.005864 -0.258580 -0.002339 -0.022442 88 O 22 Z 0.000018 0.000004 -0.000054 0.000001 0.000038 89 H 23 S -0.074540 0.652304 0.025690 -0.228979 0.000484 90 H 24 S -0.043679 0.258343 0.004068 0.672814 -0.013137 91 H 25 S 0.021456 0.001003 0.001700 -0.005977 0.000221 92 H 26 S 0.217678 0.020916 0.048977 0.008671 0.337587 93 H 27 S 0.012349 -0.008667 0.179278 0.000019 0.356229 94 H 28 S -0.000981 -0.008234 0.142968 0.008257 0.455856 95 H 29 S 0.663229 0.061988 0.009532 0.005461 -0.143330 96 H 30 S -0.052820 -0.035547 0.604765 -0.001357 -0.191281 97 H 31 S -0.059881 0.007605 -0.315514 -0.002549 -0.034184 96 97 0.2123 0.2166 A A 1 O 1 S 0.000240 -0.000128 2 O 1 X 0.000336 -0.000145 3 O 1 Y -0.000105 0.000265 4 O 1 Z -0.000014 0.000011 5 C 2 S 0.001101 -0.000142 6 C 2 X 0.001133 -0.000896 7 C 2 Y -0.001080 0.000079 8 C 2 Z -0.000055 0.000028 9 C 3 S -0.000860 0.000623 10 C 3 X -0.000547 0.000206 11 C 3 Y -0.000647 -0.000330 12 C 3 Z -0.000003 -0.000014 13 C 4 S 0.000750 0.000134 14 C 4 X 0.000163 0.001183 15 C 4 Y 0.000820 -0.000678 16 C 4 Z 0.000011 -0.000025 17 C 5 S 0.000393 -0.001785 18 C 5 X 0.003307 -0.001930 19 C 5 Y -0.001316 0.002993 20 C 5 Z -0.000054 0.000036 21 C 6 S -0.002779 -0.003791 22 C 6 X -0.011541 0.001048 23 C 6 Y -0.002408 -0.003553 24 C 6 Z 0.000146 -0.000025 25 C 7 S 0.001418 0.003054 26 C 7 X -0.000137 0.001887 27 C 7 Y 0.007980 -0.000398 28 C 7 Z 0.000157 -0.000066 29 C 8 S -0.008260 0.017040 30 C 8 X -0.000297 0.000726 31 C 8 Y 0.004081 -0.012988 32 C 8 Z 0.000025 -0.000083 33 C 9 S -0.013339 0.038079 34 C 9 X -0.015736 0.023964 35 C 9 Y -0.009107 0.040102 36 C 9 Z -0.000057 0.000203 37 C 10 S -0.000451 -0.026677 38 C 10 X 0.020948 -0.015232 39 C 10 Y -0.017110 0.054660 40 C 10 Z -0.000074 0.000216 41 O 11 S 0.003997 -0.004835 42 O 11 X -0.002848 -0.009675 43 O 11 Y -0.018036 0.001734 44 O 11 Z 0.000008 0.000063 45 C 12 S -0.090208 -0.072642 46 C 12 X -0.099299 0.044362 47 C 12 Y 0.035032 -0.173088 48 C 12 Z 0.000034 -0.000176 49 O 13 S 0.000195 -0.000180 50 O 13 X -0.000277 0.000087 51 O 13 Y 0.000037 -0.000226 52 O 13 Z 0.000008 -0.000008 53 C 14 S 0.181351 -0.314633 54 C 14 X -0.044935 -0.043590 55 C 14 Y -0.096589 0.370756 56 C 14 Z -0.000189 0.000600 57 C 15 S -0.039506 -0.033229 58 C 15 X 0.025974 -0.024717 59 C 15 Y -0.013530 -0.128087 60 C 15 Z 0.000011 -0.000191 61 C 16 S 0.041674 0.012071 62 C 16 X -0.037497 0.037532 63 C 16 Y -0.055211 -0.141814 64 C 16 Z -0.000079 -0.000093 65 C 17 S 0.220510 0.220120 66 C 17 X -0.101516 0.025254 67 C 17 Y 0.334062 0.247165 68 C 17 Z 0.000149 0.000191 69 C 18 S -0.240790 0.128113 70 C 18 X 0.296050 -0.073355 71 C 18 Y -0.264277 -0.117040 72 C 18 Z 0.000126 -0.000113 73 O 19 S 0.000848 -0.002658 74 O 19 X -0.005753 0.013440 75 O 19 Y 0.005378 -0.012784 76 O 19 Z -0.000001 -0.000006 77 O 20 S -0.012139 0.029526 78 O 20 X 0.020442 -0.054416 79 O 20 Y 0.057488 -0.129650 80 O 20 Z -0.000069 0.000119 81 O 21 S 0.002855 -0.009922 82 O 21 X -0.035496 -0.068756 83 O 21 Y 0.012097 0.039344 84 O 21 Z -0.000001 0.000019 85 O 22 S -0.010004 0.006607 86 O 22 X -0.002480 0.012283 87 O 22 Y 0.015856 -0.024087 88 O 22 Z -0.000004 0.000030 89 H 23 S 0.000007 -0.000395 90 H 24 S -0.008856 -0.001742 91 H 25 S -0.000378 0.000200 92 H 26 S -0.224765 0.564030 93 H 27 S -0.468364 -0.367936 94 H 28 S 0.506052 -0.089757 95 H 29 S 0.076936 -0.173740 96 H 30 S 0.035621 0.086768 97 H 31 S 0.032899 -0.057912 ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.53 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 93.65% ---------------------------------------------------------------- PROPERTY VALUES FOR THE UHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ------------- MOPAC CHARGES ------------- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 O -0.0731 6.0731 2 C 0.4353 3.5647 3 C -0.6084 4.6084 4 C 0.5702 3.4298 5 C -0.5487 4.5487 6 C 0.5168 3.4832 7 C -0.5306 4.5306 8 C 0.5500 3.4500 9 C -0.0545 4.0545 10 C 0.1857 3.8143 11 O -0.3026 6.3026 12 C 0.0137 3.9863 13 O -0.4028 6.4028 14 C -0.2177 4.2177 15 C 0.1106 3.8894 16 C 0.2159 3.7841 17 C -0.2092 4.2092 18 C -0.1197 4.1197 19 O -0.4860 6.4860 20 O -0.4227 6.4227 21 O -0.4325 6.4325 22 O -0.4717 6.4717 23 H 0.2085 0.7915 24 H 0.2161 0.7839 25 H 0.3205 0.6795 26 H 0.1834 0.8166 27 H 0.1825 0.8175 28 H 0.1645 0.8355 29 H 0.3441 0.6559 30 H 0.3317 0.6683 31 H 0.3309 0.6691 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (ANGS) CHARGE 0.000000 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -3.037743 -0.208673 0.097092 3.046449 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 93.65% NSERCH= 0 ENERGY= -146.8308406 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0445354 0.0204763 0.0020578 2 C 6.0 0.0325518 -0.0335787 -0.0017358 3 C 6.0 0.0117516 0.0132871 -0.0002122 4 C 6.0 0.0048856 0.0196225 0.0003787 5 C 6.0 -0.0300424 0.0190354 0.0005600 6 C 6.0 -0.0014549 -0.0049832 -0.0002039 7 C 6.0 -0.0105100 -0.0201342 -0.0001671 8 C 6.0 0.0154136 0.0325041 0.0001045 9 C 6.0 0.0036396 0.0067825 -0.0000842 10 C 6.0 -0.0390512 -0.0156475 -0.0002098 11 O 8.0 0.0087474 0.0055315 -0.0003204 12 C 6.0 0.0131518 -0.0035722 0.0000273 13 O 8.0 -0.0211883 -0.0305132 -0.0002233 14 C 6.0 0.0226817 0.0084024 -0.0000060 15 C 6.0 -0.0042081 0.0231717 0.0000029 16 C 6.0 -0.0138924 -0.0238886 -0.0000340 17 C 6.0 0.0110730 -0.0026344 0.0000059 18 C 6.0 0.0029762 0.0026902 -0.0000126 19 O 8.0 -0.0032072 -0.0161437 -0.0000411 20 O 8.0 0.0102534 -0.0298277 0.0001081 21 O 8.0 0.0162563 0.0005440 0.0000137 22 O 8.0 0.0075906 -0.0182725 0.0000047 23 H 1.0 0.0021998 0.0017947 0.0000836 24 H 1.0 0.0011656 -0.0017942 -0.0000781 25 H 1.0 0.0126545 0.0063811 -0.0001325 26 H 1.0 0.0057101 0.0141960 0.0000100 27 H 1.0 0.0001190 -0.0024872 -0.0000012 28 H 1.0 0.0030699 0.0009799 -0.0000182 29 H 1.0 0.0024321 0.0165845 0.0001253 30 H 1.0 -0.0167232 0.0008804 -0.0000101 31 H 1.0 -0.0035107 0.0106127 0.0000077 MAXIMUM GRADIENT = 0.0445354 RMS GRADIENT = 0.0135387 NSERCH: 0 E= -146.8308405595 GRAD. MAX= 0.0445354 R.M.S.= 0.0135387 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 152.207786 TRIM/QA LAMBDA FOR NON-TS MODES = -0.06023600 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 ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.5516970747 0.9721470420 0.1165811820 C 6.0 -4.4100973697 0.2810619144 0.0645336589 C 6.0 -4.5436279774 -1.1167733522 0.0379790150 C 6.0 -3.3693995939 -1.8725801909 -0.0041588557 C 6.0 -2.0825752728 -1.2720742627 -0.0130132362 C 6.0 -2.0017941083 0.1347391336 0.0073421465 C 6.0 -3.1554845641 0.9298849900 0.0449896522 C 6.0 -0.8653582553 -2.0737588339 -0.0282407283 C 6.0 0.3992796878 -1.2886604881 -0.0215701468 C 6.0 0.4582157974 0.0742956516 -0.0142657733 O 8.0 -0.7658649069 0.7990698638 -0.0062020507 C 6.0 1.6903112093 0.9116674134 -0.0150753193 O 8.0 -3.4491307253 -3.2337969637 -0.0305601197 C 6.0 2.9640172399 0.2867505149 -0.0150001176 C 6.0 4.1361280333 1.0384475941 -0.0133516039 C 6.0 4.0950645868 2.4477037146 -0.0121131173 C 6.0 2.8445633939 3.0751488060 -0.0125582068 C 6.0 1.6658645780 2.3195006153 -0.0138237172 O 8.0 -0.8076277835 -3.2826083574 -0.0413453430 O 8.0 1.5406386800 -2.0588052616 -0.0202657035 O 8.0 5.2343274559 3.2049652936 -0.0105094766 O 8.0 5.3847340454 0.4379371860 -0.0129648063 H 1.0 -5.5204405846 -1.5834946526 0.0481820875 H 1.0 -3.1049421563 2.0114967029 0.0635421464 H 1.0 -4.3881786736 -3.5435921175 -0.0117793297 H 1.0 3.1129080762 -0.7852735989 -0.0168280602 H 1.0 2.8107306854 4.1630649188 -0.0118217466 H 1.0 0.7114750135 2.8416793052 -0.0144902017 H 1.0 1.2790894247 -3.0286388945 -0.0191693815 H 1.0 6.0239464112 2.6034841143 -0.0110868030 H 1.0 5.2738147276 -0.5432578006 -0.0131860437 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.3354990 * 2.3207693 * 3.5874048 4.1337791 2 C 1.3354990 * 0.0000000 1.4044497 * 2.3928947 * 2.7992150 * 3 C 2.3207693 * 1.4044497 * 0.0000000 1.3970798 * 2.4664750 * 4 C 3.5874048 2.3928947 * 1.3970798 * 0.0000000 1.4200713 * 5 C 4.1337791 2.7992150 * 2.4664750 * 1.4200713 * 0.0000000 6 C 3.6489719 2.4134220 * 2.8333975 * 2.4289520 * 1.4092778 * 7 C 2.3976542 * 1.4125886 * 2.4730147 * 2.8110472 * 2.4501272 * 8 C 5.5910900 4.2566376 3.8012990 2.5122253 * 1.4575827 * 9 C 6.3674533 5.0597974 4.9462539 3.8136870 2.4819251 * 10 C 6.0780187 4.8733392 5.1419662 4.2943064 2.8754709 * 11 O 4.7905345 3.6815440 4.2360242 3.7304304 2.4542638 * 12 C 7.2434574 6.1334318 6.5558664 5.7751907 4.3592894 13 O 4.7045086 3.6450971 2.3842002 * 1.3638054 * 2.3908445 * 14 C 8.5442655 7.3745457 7.6378939 6.6914121 5.2818590 15 C 9.6889232 8.5800739 8.9434768 8.0502865 6.6340623 16 C 9.7598074 8.7771289 9.3453205 8.6245662 7.2111014 17 C 8.6565861 7.7745075 8.4947123 7.9431372 6.5707720 18 C 7.3434027 6.4092656 7.0970741 6.5519097 5.1913594 19 O 6.3744865 5.0684064 4.3191239 2.9244208 * 2.3808698 * 20 O 7.7140538 6.3947970 6.1570380 4.9135949 3.7076512 21 O 11.0154416 10.0781830 10.6905654 9.9902767 8.5779342 22 O 10.9502369 9.7963941 10.0494822 9.0539176 7.6606036 23 H 2.5567479 * 2.1701845 * 1.0826337 * 2.1710107 * 3.4524840 24 H 2.6588852 * 2.1674491 * 3.4433333 3.8936582 3.4399031 25 H 4.6649921 3.8254781 2.4323013 * 1.9571024 * 3.2366035 26 H 8.8420421 7.5986382 7.6639050 6.5728768 5.2182408 27 H 8.9514603 8.1985447 9.0534946 8.6384652 7.3133564 28 H 6.5375573 5.7265618 6.5793775 6.2352135 4.9728953 29 H 7.9173455 6.5823987 6.1288281 4.7901093 3.7929338 30 H 11.6907263 10.6896507 11.2034080 10.4052943 8.9853019 31 H 10.9318341 9.7192436 9.8343134 8.7448461 7.3924047 6 C 7 C 8 C 9 C 10 C 1 O 3.6489719 2.3976542 * 5.5910900 6.3674533 6.0780187 2 C 2.4134220 * 1.4125886 * 4.2566376 5.0597974 4.8733392 3 C 2.8333975 * 2.4730147 * 3.8012990 4.9462539 5.1419662 4 C 2.4289520 * 2.8110472 * 2.5122253 * 3.8136870 4.2943064 5 C 1.4092778 * 2.4501272 * 1.4575827 * 2.4819251 * 2.8754709 * 6 C 0.0000000 1.4016690 * 2.4839919 * 2.7914258 * 2.4608472 * 7 C 1.4016690 * 0.0000000 3.7778191 4.1907903 3.7140779 8 C 2.4839919 * 3.7778191 0.0000000 1.4885339 * 2.5231293 * 9 C 2.7914258 * 4.1907903 1.4885339 * 0.0000000 1.3642493 * 10 C 2.4608472 * 3.7140779 2.5231293 * 1.3642493 * 0.0000000 11 O 1.4032248 * 2.3937450 * 2.8746355 * 2.3909028 * 1.4225808 * 12 C 3.7730308 4.8462023 3.9299351 2.5511267 * 1.4897151 * 13 O 3.6665045 4.1747076 2.8322383 * 4.3120644 5.1196776 14 C 4.9681877 6.1534968 4.4984771 3.0099571 2.5147919 * 15 C 6.2041281 7.2926541 5.8907483 4.4022193 3.8021873 16 C 6.5208795 7.4079348 6.7119057 5.2554099 4.3427802 17 C 5.6686494 6.3722872 6.3462599 5.0022320 3.8340289 18 C 4.2691159 5.0179576 5.0703082 3.8240193 2.5493845 * 19 O 3.6203132 4.8233790 1.2102982 * 2.3308464 * 3.5877427 20 O 4.1666808 5.5668754 2.4060566 * 1.3768896 * 2.3920273 * 21 O 7.8605383 8.6929866 8.0666851 6.6007940 5.7107223 22 O 7.3927762 8.5545722 6.7359115 5.2759804 4.9399209 23 H 3.9159760 3.4511019 4.6814518 5.9274683 6.2045548 24 H 2.1776852 * 1.0829509 * 4.6597718 4.8143382 4.0564636 25 H 4.3846685 4.6405555 3.8171907 5.2919344 6.0478639 26 H 5.1968439 6.4991028 4.1817374 2.7599275 * 2.7903865 * 27 H 6.2759996 6.7861922 7.2396043 5.9612499 4.7172414 28 H 3.8327315 4.3141479 5.1621821 4.1421278 2.7789481 * 29 H 4.5576156 5.9447014 2.3474527 * 1.9497681 * 3.2096823 30 H 8.3968775 9.3309180 8.3270292 6.8400128 6.1134411 31 H 7.3071599 8.5572554 6.3270929 4.9312055 4.8550352 11 O 12 C 13 O 14 C 15 C 1 O 4.7905345 7.2434574 4.7045086 8.5442655 9.6889232 2 C 3.6815440 6.1334318 3.6450971 7.3745457 8.5800739 3 C 4.2360242 6.5558664 2.3842002 * 7.6378939 8.9434768 4 C 3.7304304 5.7751907 1.3638054 * 6.6914121 8.0502865 5 C 2.4542638 * 4.3592894 2.3908445 * 5.2818590 6.6340623 6 C 1.4032248 * 3.7730308 3.6665045 4.9681877 6.2041281 7 C 2.3937450 * 4.8462023 4.1747076 6.1534968 7.2926541 8 C 2.8746355 * 3.9299351 2.8322383 * 4.4984771 5.8907483 9 C 2.3909028 * 2.5511267 * 4.3120644 3.0099571 4.4022193 10 C 1.4225808 * 1.4897151 * 5.1196776 2.5147919 * 3.8021873 11 O 0.0000000 2.4587717 * 4.8440194 3.7649129 4.9078394 12 C 2.4587717 * 0.0000000 6.6029522 1.4187488 * 2.4491011 * 13 O 4.8440194 6.6029522 0.0000000 7.3159390 8.7056602 14 C 3.7649129 1.4187488 * 7.3159390 0.0000000 1.3924421 * 15 C 4.9078394 2.4491011 * 8.7056602 1.3924421 * 0.0000000 16 C 5.1329002 2.8534637 * 9.4442932 2.4390562 * 1.4098548 * 17 C 4.2679935 2.4521330 * 8.9114368 2.7909569 * 2.4116989 * 18 C 2.8679393 * 1.4080460 * 7.5500047 2.4119027 * 2.7826783 * 19 O 4.0820432 4.8818376 2.6419759 * 5.1929108 6.5660513 20 O 3.6725477 2.9742456 * 5.1262569 2.7436593 * 4.0409885 21 O 6.4645696 4.2212898 10.8102039 3.6973377 2.4289605 * 22 O 6.1611955 3.7246725 9.5665620 2.4254343 * 1.3855071 * 23 H 5.3184172 7.6305161 2.6495325 * 8.6883735 10.0063822 24 H 2.6355503 * 4.9203923 5.2574163 6.3097691 7.3065611 25 H 5.6550775 7.5364042 0.9890080 * 8.2901339 9.6777526 26 H 4.1898851 2.2143608 * 7.0039852 1.0823158 * 2.0911600 * 27 H 4.9100438 3.4390313 9.6901900 3.8793453 3.3940999 28 H 2.5208838 * 2.1640394 * 7.3635800 3.4061133 3.8703868 29 H 4.3397420 3.9617085 4.7326827 3.7189792 4.9703014 30 H 7.0254873 4.6521666 11.1271479 3.8380251 2.4521832 * 31 H 6.1870528 3.8675972 9.1284763 2.4544004 * 1.9483642 * 16 C 17 C 18 C 19 O 20 O 1 O 9.7598074 8.6565861 7.3434027 6.3744865 7.7140538 2 C 8.7771289 7.7745075 6.4092656 5.0684064 6.3947970 3 C 9.3453205 8.4947123 7.0970741 4.3191239 6.1570380 4 C 8.6245662 7.9431372 6.5519097 2.9244208 * 4.9135949 5 C 7.2111014 6.5707720 5.1913594 2.3808698 * 3.7076512 6 C 6.5208795 5.6686494 4.2691159 3.6203132 4.1666808 7 C 7.4079348 6.3722872 5.0179576 4.8233790 5.5668754 8 C 6.7119057 6.3462599 5.0703082 1.2102982 * 2.4060566 * 9 C 5.2554099 5.0022320 3.8240193 2.3308464 * 1.3768896 * 10 C 4.3427802 3.8340289 2.5493845 * 3.5877427 2.3920273 * 11 O 5.1329002 4.2679935 2.8679393 * 4.0820432 3.6725477 12 C 2.8534637 * 2.4521330 * 1.4080460 * 4.8818376 2.9742456 * 13 O 9.4442932 8.9114368 7.5500047 2.6419759 * 5.1262569 14 C 2.4390562 * 2.7909569 * 2.4119027 * 5.1929108 2.7436593 * 15 C 1.4098548 * 2.4116989 * 2.7826783 * 6.5660513 4.0409885 16 C 0.0000000 1.3990857 * 2.4325813 * 7.5414669 5.1801333 17 C 1.3990857 * 0.0000000 1.4001202 * 7.3321487 5.2969579 18 C 2.4325813 * 1.4001202 * 0.0000000 6.1239323 4.3801011 19 O 7.5414669 7.3321487 6.1239323 0.0000000 2.6481114 * 20 O 5.1801333 5.2969579 4.3801011 2.6481114 * 0.0000000 21 O 1.3679794 * 2.3932883 * 3.6766814 8.8653700 6.4304520 22 O 2.3879718 * 3.6616051 4.1677658 7.2241684 4.5837589 23 H 10.4265112 9.5749642 8.1780315 5.0105496 7.0773897 24 H 7.2136050 6.0443166 4.7813647 5.7720190 6.1770384 25 H 10.3856171 9.8040956 8.4277696 3.5901715 6.1119178 26 H 3.3788750 3.8697401 3.4254294 4.6484281 2.0233452 * 27 H 2.1428900 * 1.0884423 * 2.1701271 * 8.2783718 6.3501869 28 H 3.4064499 2.1458280 * 1.0879019 * 6.3099361 4.9701403 29 H 6.1579294 6.3013472 5.3621096 2.1022324 * 1.0044832 * 30 H 1.9351624 * 3.2141789 4.3673254 9.0176164 6.4681585 31 H 3.2148567 4.3582254 4.6057237 6.6699908 4.0290865 21 O 22 O 23 H 24 H 25 H 1 O 11.0154416 10.9502369 2.5567479 * 2.6588852 * 4.6649921 2 C 10.0781830 9.7963941 2.1701845 * 2.1674491 * 3.8254781 3 C 10.6905654 10.0494822 1.0826337 * 3.4433333 2.4323013 * 4 C 9.9902767 9.0539176 2.1710107 * 3.8936582 1.9571024 * 5 C 8.5779342 7.6606036 3.4524840 3.4399031 3.2366035 6 C 7.8605383 7.3927762 3.9159760 2.1776852 * 4.3846685 7 C 8.6929866 8.5545722 3.4511019 1.0829509 * 4.6405555 8 C 8.0666851 6.7359115 4.6814518 4.6597718 3.8171907 9 C 6.6007940 5.2759804 5.9274683 4.8143382 5.2919344 10 C 5.7107223 4.9399209 6.2045548 4.0564636 6.0478639 11 O 6.4645696 6.1611955 5.3184172 2.6355503 * 5.6550775 12 C 4.2212898 3.7246725 7.6305161 4.9203923 7.5364042 13 O 10.8102039 9.5665620 2.6495325 * 5.2574163 0.9890080 * 14 C 3.6973377 2.4254343 * 8.6883735 6.3097691 8.2901339 15 C 2.4289605 * 1.3855071 * 10.0063822 7.3065611 9.6777526 16 C 1.3679794 * 2.3879718 * 10.4265112 7.2136050 10.3856171 17 C 2.3932883 * 3.6616051 9.5749642 6.0443166 9.8040956 18 C 3.6766814 4.1677658 8.1780315 4.7813647 8.4277696 19 O 8.8653700 7.2241684 5.0105496 5.7720190 3.5901715 20 O 6.4304520 4.5837589 7.0773897 6.1770384 6.1119178 21 O 0.0000000 2.7711140 * 11.7727579 8.4245634 11.7531125 22 O 2.7711140 * 0.0000000 11.0911117 8.6346132 10.5528385 23 H 11.7727579 11.0911117 0.0000000 4.3311467 2.2644192 * 24 H 8.4245634 8.6346132 4.3311467 0.0000000 5.7018752 25 H 11.7531125 10.5528385 2.2644192 * 5.7018752 0.0000000 26 H 4.5191223 2.5802040 * 8.6704148 6.8183609 7.9921617 27 H 2.6061040 * 4.5279213 10.1210159 6.2952451 10.5459404 28 H 4.5374207 5.2552192 7.6434851 3.9064475 8.1717909 29 H 7.3825337 5.3734073 6.9517326 6.6805345 5.6906203 30 H 0.9926117 * 2.2579171 * 12.2803573 9.1483673 12.0912735 31 H 3.7484320 0.9874446 * 10.8444367 8.7599215 10.1171204 26 H 27 H 28 H 29 H 30 H 1 O 8.8420421 8.9514603 6.5375573 7.9173455 11.6907263 2 C 7.5986382 8.1985447 5.7265618 6.5823987 10.6896507 3 C 7.6639050 9.0534946 6.5793775 6.1288281 11.2034080 4 C 6.5728768 8.6384652 6.2352135 4.7901093 10.4052943 5 C 5.2182408 7.3133564 4.9728953 3.7929338 8.9853019 6 C 5.1968439 6.2759996 3.8327315 4.5576156 8.3968775 7 C 6.4991028 6.7861922 4.3141479 5.9447014 9.3309180 8 C 4.1817374 7.2396043 5.1621821 2.3474527 * 8.3270292 9 C 2.7599275 * 5.9612499 4.1421278 1.9497681 * 6.8400128 10 C 2.7903865 * 4.7172414 2.7789481 * 3.2096823 6.1134411 11 O 4.1898851 4.9100438 2.5208838 * 4.3397420 7.0254873 12 C 2.2143608 * 3.4390313 2.1640394 * 3.9617085 4.6521666 13 O 7.0039852 9.6901900 7.3635800 4.7326827 11.1271479 14 C 1.0823158 * 3.8793453 3.4061133 3.7189792 3.8380251 15 C 2.0911600 * 3.3940999 3.8703868 4.9703014 2.4521832 * 16 C 3.3788750 2.1428900 * 3.4064499 6.1579294 1.9351624 * 17 C 3.8697401 1.0884423 * 2.1458280 * 6.3013472 3.2141789 18 C 3.4254294 2.1701271 * 1.0879019 * 5.3621096 4.3673254 19 O 4.6484281 8.2783718 6.3099361 2.1022324 * 9.0176164 20 O 2.0233452 * 6.3501869 4.9701403 1.0044832 * 6.4681585 21 O 4.5191223 2.6061040 * 4.5374207 7.3825337 0.9926117 * 22 O 2.5802040 * 4.5279213 5.2552192 5.3734073 2.2579171 * 23 H 8.6704148 10.1210159 7.6434851 6.9517326 12.2803573 24 H 6.8183609 6.2952451 3.9064475 6.6805345 9.1483673 25 H 7.9921617 10.5459404 8.1717909 5.6906203 12.0912735 26 H 0.0000000 4.9575589 4.3499050 2.8975134 * 4.4674216 27 H 4.9575589 0.0000000 2.4805123 * 7.3529982 3.5717010 28 H 4.3499050 2.4805123 * 0.0000000 5.8976982 5.3178098 29 H 2.8975134 * 7.3529982 5.8976982 0.0000000 7.3644105 30 H 4.4674216 3.5717010 5.3178098 7.3644105 0.0000000 31 H 2.1744200 * 5.3118978 5.6809105 4.7047832 3.2349168 31 H 1 O 10.9318341 2 C 9.7192436 3 C 9.8343134 4 C 8.7448461 5 C 7.3924047 6 C 7.3071599 7 C 8.5572554 8 C 6.3270929 9 C 4.9312055 10 C 4.8550352 11 O 6.1870528 12 C 3.8675972 13 O 9.1284763 14 C 2.4544004 * 15 C 1.9483642 * 16 C 3.2148567 17 C 4.3582254 18 C 4.6057237 19 O 6.6699908 20 O 4.0290865 21 O 3.7484320 22 O 0.9874446 * 23 H 10.8444367 24 H 8.7599215 25 H 10.1171204 26 H 2.1744200 * 27 H 5.3118978 28 H 5.6809105 29 H 4.7047832 30 H 3.2349168 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 93.85% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 93.85% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 1.00E-04 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8397869767 -146.8397869767 0.021007003 0.011421000 0 0 2 1 -146.8459552798 -0.0061683031 0.014952307 0.002818378 0 0 3 2 -146.8469665432 -0.0010112634 0.004339847 0.001076626 0 0 4 3 -146.8470324408 -0.0000658976 0.005400382 0.000481831 0 0 5 4 -146.8470666259 -0.0000341850 0.002966564 0.000237504 0 0 6 5 -146.8470741893 -0.0000075635 0.006752623 0.000219460 0 0 7 6 -146.8470842435 -0.0000100541 0.007000573 0.000198390 0 0 8 7 -146.8470917979 -0.0000075545 0.011765591 0.000230949 0 0 9 8 -146.8471022739 -0.0000104760 0.009788902 0.000237305 0 0 10 9 -146.8471103274 -0.0000080536 0.005281719 0.000185689 0 0 11 10 -146.8471154799 -0.0000051524 0.001525860 0.000146820 0 0 12 11 -146.8471172862 -0.0000018063 0.000647040 0.000065752 0 0 13 12 -146.8471177695 -0.0000004833 0.000475412 0.000036114 0 0 14 13 -146.8471179477 -0.0000001782 0.000563266 0.000027500 0 0 15 14 -146.8471180620 -0.0000001143 0.000689551 0.000022145 0 0 16 15 -146.8471181609 -0.0000000990 0.000526649 0.000015548 0 0 17 16 -146.8471182232 -0.0000000623 0.000295030 0.000008958 0 0 18 17 -146.8471182466 -0.0000000234 0.000115095 0.000006050 0 0 19 18 -146.8471182535 -0.0000000069 0.000087712 0.000003582 0 0 20 19 -146.8471182562 -0.0000000027 0.000060078 0.000001997 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-PM6 ENERGY IS -146.8471182562 AFTER 20 ITERATIONS HEAT OF FORMATION IS -167.14936 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.168 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.13 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 93.67% NSERCH= 1 ENERGY= -146.8471183 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0188056 0.0058279 0.0010251 2 C 6.0 0.0124087 -0.0146099 -0.0010312 3 C 6.0 0.0001141 0.0047376 0.0005106 4 C 6.0 0.0015004 0.0065160 -0.0003117 5 C 6.0 -0.0042989 0.0085713 -0.0000459 6 C 6.0 -0.0108453 -0.0037817 0.0000725 7 C 6.0 -0.0044979 -0.0025216 -0.0000625 8 C 6.0 0.0096411 -0.0054825 0.0001242 9 C 6.0 -0.0056285 0.0043077 -0.0001710 10 C 6.0 -0.0095841 -0.0071901 0.0001065 11 O 8.0 0.0060490 -0.0022398 -0.0003687 12 C 6.0 0.0100586 0.0092320 -0.0002331 13 O 8.0 -0.0091262 -0.0106088 0.0000152 14 C 6.0 0.0049644 0.0001019 0.0000564 15 C 6.0 0.0004826 0.0072983 0.0000158 16 C 6.0 -0.0012145 -0.0035176 -0.0000088 17 C 6.0 0.0017936 -0.0040189 -0.0000025 18 C 6.0 0.0024701 -0.0008119 0.0000503 19 O 8.0 -0.0032210 0.0107221 0.0001037 20 O 8.0 0.0017685 -0.0107594 0.0000546 21 O 8.0 0.0062057 -0.0022185 0.0000065 22 O 8.0 0.0040412 -0.0065710 -0.0000048 23 H 1.0 0.0009376 -0.0008030 -0.0001066 24 H 1.0 -0.0017651 -0.0015086 0.0000585 25 H 1.0 0.0039789 0.0031168 0.0000334 26 H 1.0 0.0077592 0.0081778 -0.0000122 27 H 1.0 0.0008843 -0.0014129 -0.0000008 28 H 1.0 0.0025454 -0.0000788 -0.0000274 29 H 1.0 0.0011739 0.0057588 0.0001543 30 H 1.0 -0.0062620 0.0002237 -0.0000070 31 H 1.0 -0.0035281 0.0035431 0.0000064 MAXIMUM GRADIENT = 0.0188056 RMS GRADIENT = 0.0052353 NSERCH: 1 E= -146.8471182562 GRAD. MAX= 0.0188056 R.M.S.= 0.0052353 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0162776967 PREDICTED ENERGY CHANGE WAS -0.0150562546 RATIO= 1.081 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 274.503636 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00887731 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 ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.4506433647 1.0390598062 0.1142259759 C 6.0 -4.3654578585 0.3178146136 0.0859960168 C 6.0 -4.5277017901 -1.0877176237 -0.0060873359 C 6.0 -3.3670862727 -1.8670753294 0.0293560420 C 6.0 -2.0648146369 -1.2951984631 -0.0017603741 C 6.0 -1.9633989708 0.1156070951 -0.0013917040 C 6.0 -3.0950869075 0.9446663497 0.0423677620 C 6.0 -0.8698691059 -2.1106772612 -0.0487561265 C 6.0 0.3968344453 -1.3176966576 -0.0076296300 C 6.0 0.4646200480 0.0502170588 -0.0322392249 O 8.0 -0.7512140028 0.7959645682 0.0012504816 C 6.0 1.6657513047 0.8953859366 0.0055091992 O 8.0 -3.4308517056 -3.2127302724 -0.0347353426 C 6.0 2.9350019019 0.2635429557 -0.0197947879 C 6.0 4.0981368082 1.0281135842 -0.0140461818 C 6.0 4.0552515676 2.4466511852 -0.0114445438 C 6.0 2.8018415500 3.0778858601 -0.0123378443 C 6.0 1.6319807931 2.3062234188 -0.0187868348 O 8.0 -0.7888852830 -3.3264129829 -0.0369618539 O 8.0 1.5358216940 -2.0711688087 -0.0209183508 O 8.0 5.1786960373 3.2186656696 -0.0105576567 O 8.0 5.3562261727 0.4658179800 -0.0119544992 H 1.0 -5.5122601566 -1.5369759360 0.0586366496 H 1.0 -3.0290412595 2.0263458242 0.0568292478 H 1.0 -4.3785478886 -3.5424990005 -0.0152234608 H 1.0 3.0662338702 -0.8189700138 -0.0141857282 H 1.0 2.7608966721 4.1664880162 -0.0116738019 H 1.0 0.6749889947 2.8277135651 -0.0133040048 H 1.0 1.2859801258 -3.0593845066 -0.0270832905 H 1.0 6.0014081968 2.6404357819 -0.0102852461 H 1.0 5.2940790207 -0.5303624133 -0.0132435514 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.3033108 * 2.3215251 * 3.5768750 4.1141282 2 C 1.3033108 * 0.0000000 1.4178587 * 2.4028520 * 2.8111335 * 3 C 2.3215251 * 1.4178587 * 0.0000000 1.3984574 * 2.4716149 * 4 C 3.5768750 2.4028520 * 1.3984574 * 0.0000000 1.4226464 * 5 C 4.1141282 2.8111335 * 2.4716149 * 1.4226464 * 0.0000000 6 C 3.6092944 2.4121383 * 2.8326068 * 2.4294676 * 1.4144460 * 7 C 2.3585419 * 1.4172822 * 2.4870299 * 2.8248972 * 2.4658472 * 8 C 5.5615555 4.2585058 3.7984216 2.5102862 * 1.4474492 * 9 C 6.3057233 5.0361782 4.9299036 3.8039827 2.4617589 * 10 C 5.9991335 4.8389297 5.1204352 4.2850645 2.8651547 * 11 O 4.7070686 3.6467201 4.2202100 3.7330094 2.4695179 * 12 C 7.1186751 6.0593358 6.5032066 5.7411859 4.3261802 13 O 4.7095081 3.6541500 2.3915643 * 1.3486886 * 2.3545855 * 14 C 8.4224957 7.3014279 7.5840648 6.6526886 5.2371906 15 C 9.5496480 8.4939371 8.8815481 8.0070942 6.5863420 16 C 9.6103665 8.6861837 9.2821808 8.5849287 7.1733356 17 C 8.5015491 7.6810054 8.4305692 7.9063297 6.5428068 18 C 7.1963158 6.3193369 7.0328292 6.5122509 5.1610877 19 O 6.3884426 5.1075811 4.3579191 2.9633064 * 2.3989721 * 20 O 7.6486914 6.3673992 6.1427773 4.9074116 3.6833516 21 O 10.8512261 9.9757272 10.6188095 9.9446845 8.5348400 22 O 10.8227980 9.7233039 10.0052756 9.0299655 7.6271311 23 H 2.5773721 * 2.1808604 * 1.0841482 * 2.1706206 * 3.4564411 24 H 2.6157570 * 2.1693176 * 3.4564914 3.9081655 3.4591650 25 H 4.7071039 3.8616626 2.4593255 * 1.9575716 * 3.2255081 26 H 8.7181398 7.5188003 7.5986939 6.5182842 5.1531162 27 H 8.7878352 8.0997997 8.9850084 8.5998689 7.2881827 28 H 6.3827046 5.6316567 6.5114242 6.1952591 4.9502587 29 H 7.8866539 6.5846042 6.1389583 4.8037291 3.7869274 30 H 11.5641426 10.6243000 11.1696599 10.3965339 8.9751457 31 H 10.8594840 9.6972112 9.8375848 8.7638120 7.3985419 6 C 7 C 8 C 9 C 10 C 1 O 3.6092944 2.3585419 * 5.5615555 6.3057233 5.9991335 2 C 2.4121383 * 1.4172822 * 4.2585058 5.0361782 4.8389297 3 C 2.8326068 * 2.4870299 * 3.7984216 4.9299036 5.1204352 4 C 2.4294676 * 2.8248972 * 2.5102862 * 3.8039827 4.2850645 5 C 1.4144460 * 2.4658472 * 1.4474492 * 2.4617589 * 2.8651547 * 6 C 0.0000000 1.4035568 * 2.4808049 * 2.7613584 * 2.4290953 * 7 C 1.4035568 * 0.0000000 3.7808759 4.1610456 3.6711196 8 C 2.4808049 * 3.7808759 0.0000000 1.4950075 * 2.5398028 * 9 C 2.7613584 * 4.1610456 1.4950075 * 0.0000000 1.3698133 * 10 C 2.4290953 * 3.6711196 2.5398028 * 1.3698133 * 0.0000000 11 O 1.3900668 * 2.3489451 * 2.9094925 * 2.4053395 * 1.4267142 * 12 C 3.7119852 4.7612359 3.9330308 2.5510894 * 1.4691670 * 13 O 3.6376310 4.1716459 2.7880727 * 4.2711905 5.0814891 14 C 4.9006688 6.0687531 4.4849530 2.9904449 * 2.4796067 * 15 C 6.1298486 7.1939289 5.8765888 4.3820664 3.7628522 16 C 6.4543026 7.3065857 6.7102495 5.2492233 4.3169392 17 C 5.6109476 6.2711549 6.3564119 5.0105117 3.8248894 18 C 4.2102088 4.9196287 5.0763336 3.8286431 2.5401726 * 19 O 3.6370661 4.8545832 1.2184871 * 2.3327522 * 3.6017952 20 O 4.1263683 5.5267152 2.4061762 * 1.3657192 * 2.3765267 * 21 O 7.7870776 8.5807551 8.0615442 6.5912663 5.6799691 22 O 7.3280060 8.4650422 6.7382449 5.2703424 4.9092714 23 H 3.9152330 3.4643238 4.6789380 5.9135331 6.1847019 24 H 2.1885853 * 1.0837904 * 4.6677760 4.7878387 4.0148085 25 H 4.3834776 4.6674663 3.7897315 5.2682141 6.0302715 26 H 5.1157409 6.4090159 4.1427780 2.7155965 * 2.7430287 * 27 H 6.2232396 6.6839808 7.2516646 5.9720255 4.7134908 28 H 3.7837487 4.2145508 5.1745094 4.1547356 2.7855162 * 29 H 4.5430932 5.9355703 2.3554620 * 1.9556163 * 3.2162526 30 H 8.3554169 9.2533577 8.3539815 6.8613458 6.1127521 31 H 7.2861790 8.5180342 6.3634042 4.9601342 4.8642684 11 O 12 C 13 O 14 C 15 C 1 O 4.7070686 7.1186751 4.7095081 8.4224957 9.5496480 2 C 3.6467201 6.0593358 3.6541500 7.3014279 8.4939371 3 C 4.2202100 6.5032066 2.3915643 * 7.5840648 8.8815481 4 C 3.7330094 5.7411859 1.3486886 * 6.6526886 8.0070942 5 C 2.4695179 * 4.3261802 2.3545855 * 5.2371906 6.5863420 6 C 1.3900668 * 3.7119852 3.6376310 4.9006688 6.1298486 7 C 2.3489451 * 4.7612359 4.1716459 6.0687531 7.1939289 8 C 2.9094925 * 3.9330308 2.7880727 * 4.4849530 5.8765888 9 C 2.4053395 * 2.5510894 * 4.2711905 2.9904449 * 4.3820664 10 C 1.4267142 * 1.4691670 * 5.0814891 2.4796067 * 3.7628522 11 O 0.0000000 2.4190130 * 4.8219693 3.7245273 4.8549285 12 C 2.4190130 * 0.0000000 6.5462662 1.4180490 * 2.4360826 * 13 O 4.8219693 6.5462662 0.0000000 7.2531918 8.6412298 14 C 3.7245273 1.4180490 * 7.2531918 0.0000000 1.3919354 * 15 C 4.8549285 2.4360826 * 8.6412298 1.3919354 * 0.0000000 16 C 5.0820310 2.8489336 * 9.3846088 2.4537707 * 1.4191881 * 17 C 4.2227424 2.4605539 * 8.8554400 2.8175012 * 2.4252733 * 18 C 2.8215068 * 1.4114507 * 7.4894177 2.4228926 * 2.7776812 * 19 O 4.1227268 4.8837107 2.6444121 * 5.1725636 6.5456407 20 O 3.6676256 2.9695163 * 5.0961945 2.7218717 * 4.0213253 21 O 6.4057360 4.2117298 10.7465227 3.7103907 2.4425681 * 22 O 6.1163712 3.7154325 9.5260156 2.4296715 * 1.3780310 * 23 H 5.3022132 7.5791197 2.6737861 * 8.6373755 9.9470949 24 H 2.5894834 * 4.8293665 5.2552597 6.2195784 7.1970937 25 H 5.6550940 7.4985869 1.0036215 * 8.2446338 9.6304042 26 H 4.1450163 2.2137650 * 6.9240618 1.0904529 * 2.1157839 * 27 H 4.8678041 3.4496011 9.6328159 3.9068349 3.4113943 28 H 2.4823922 * 2.1716017 * 7.3037900 3.4179923 3.8673636 29 H 4.3605824 3.9730967 4.7193300 3.7096055 4.9614550 30 H 7.0000081 4.6736890 11.1007963 3.8797626 2.4944015 * 31 H 6.1890970 3.8984448 9.1279776 2.4890909 * 1.9644658 * 16 C 17 C 18 C 19 O 20 O 1 O 9.6103665 8.5015491 7.1963158 6.3884426 7.6486914 2 C 8.6861837 7.6810054 6.3193369 5.1075811 6.3673992 3 C 9.2821808 8.4305692 7.0328292 4.3579191 6.1427773 4 C 8.5849287 7.9063297 6.5122509 2.9633064 * 4.9074116 5 C 7.1733356 6.5428068 5.1610877 2.3989721 * 3.6833516 6 C 6.4543026 5.6109476 4.2102088 3.6370661 4.1263683 7 C 7.3065857 6.2711549 4.9196287 4.8545832 5.5267152 8 C 6.7102495 6.3564119 5.0763336 1.2184871 * 2.4061762 * 9 C 5.2492233 5.0105117 3.8286431 2.3327522 * 1.3657192 * 10 C 4.3169392 3.8248894 2.5401726 * 3.6017952 2.3765267 * 11 O 5.0820310 4.2227424 2.8215068 * 4.1227268 3.6676256 12 C 2.8489336 * 2.4605539 * 1.4114507 * 4.8837107 2.9695163 * 13 O 9.3846088 8.8554400 7.4894177 2.6444121 * 5.0961945 14 C 2.4537707 * 2.8175012 * 2.4228926 * 5.1725636 2.7218717 * 15 C 1.4191881 * 2.4252733 * 2.7776812 * 6.5456407 4.0213253 16 C 0.0000000 1.4033869 * 2.4273473 * 7.5362181 5.1728439 17 C 1.4033869 * 0.0000000 1.4014559 * 7.3422728 5.3024187 18 C 2.4273473 * 1.4014559 * 0.0000000 6.1308658 4.3784488 19 O 7.5362181 7.3422728 6.1308658 0.0000000 2.6419988 * 20 O 5.1728439 5.3024187 4.3784488 2.6419988 * 0.0000000 21 O 1.3631341 * 2.3810207 * 3.6622135 8.8572444 6.4228490 22 O 2.3698598 * 3.6534613 4.1541717 7.2210827 4.5860520 23 H 10.3639508 9.5092731 8.1127279 5.0518803 7.0687445 24 H 7.0970785 5.9253451 4.6700295 5.8033716 6.1346267 25 H 10.3440276 9.7666523 8.3865381 3.5962263 6.0946380 26 H 3.4121028 3.9058152 3.4385952 4.5988839 1.9774247 * 27 H 2.1524854 * 1.0893721 * 2.1760253 * 8.2912699 6.3568276 28 H 3.4016742 2.1415156 * 1.0898694 * 6.3258803 4.9739461 29 H 6.1632409 6.3217198 5.3767587 2.0920010 * 1.0193278 * 30 H 1.9557810 * 3.2293333 4.3821988 9.0394735 6.4915941 31 H 3.2244855 4.3852827 4.6321931 6.6948425 4.0618520 21 O 22 O 23 H 24 H 25 H 1 O 10.8512261 10.8227980 2.5773721 * 2.6157570 * 4.7071039 2 C 9.9757272 9.7233039 2.1808604 * 2.1693176 * 3.8616626 3 C 10.6188095 10.0052756 1.0841482 * 3.4564914 2.4593255 * 4 C 9.9446845 9.0299655 2.1706206 * 3.9081655 1.9575716 * 5 C 8.5348400 7.6271311 3.4564411 3.4591650 3.2255081 6 C 7.7870776 7.3280060 3.9152330 2.1885853 * 4.3834776 7 C 8.5807551 8.4650422 3.4643238 1.0837904 * 4.6674663 8 C 8.0615442 6.7382449 4.6789380 4.6677760 3.7897315 9 C 6.5912663 5.2703424 5.9135331 4.7878387 5.2682141 10 C 5.6799691 4.9092714 6.1847019 4.0148085 6.0302715 11 O 6.4057360 6.1163712 5.3022132 2.5894834 * 5.6550940 12 C 4.2117298 3.7154325 7.5791197 4.8293665 7.4985869 13 O 10.7465227 9.5260156 2.6737861 * 5.2552597 1.0036215 * 14 C 3.7103907 2.4296715 * 8.6373755 6.2195784 8.2446338 15 C 2.4425681 * 1.3780310 * 9.9470949 7.1970937 9.6304042 16 C 1.3631341 * 2.3698598 * 10.3639508 7.0970785 10.3440276 17 C 2.3810207 * 3.6534613 9.5092731 5.9253451 9.7666523 18 C 3.6622135 4.1541717 8.1127279 4.6700295 8.3865381 19 O 8.8572444 7.2210827 5.0518803 5.8033716 3.5962263 20 O 6.4228490 4.5860520 7.0687445 6.1346267 6.0946380 21 O 0.0000000 2.7585665 * 11.7011734 8.2941618 11.7070184 22 O 2.7585665 * 0.0000000 11.0517040 8.5295186 10.5276988 23 H 11.7011734 11.0517040 0.0000000 4.3432294 2.3049689 * 24 H 8.2941618 8.5295186 4.3432294 0.0000000 5.7304792 25 H 11.7070184 10.5276988 2.3049689 * 5.7304792 0.0000000 26 H 4.5568642 2.6257856 * 8.6087976 6.7270532 7.9273190 27 H 2.5969448 * 4.5200325 10.0488591 6.1731906 10.5071481 28 H 4.5206447 5.2433323 7.5721689 3.7903758 8.1312881 29 H 7.3869767 5.3846248 6.9671477 6.6701652 5.6851049 30 H 1.0055870 * 2.2683089 * 12.2482684 9.0515539 12.0818953 31 H 3.7508042 0.9981179 * 10.8533591 8.7072383 10.1307789 26 H 27 H 28 H 29 H 30 H 1 O 8.7181398 8.7878352 6.3827046 7.8866539 11.5641426 2 C 7.5188003 8.0997997 5.6316567 6.5846042 10.6243000 3 C 7.5986939 8.9850084 6.5114242 6.1389583 11.1696599 4 C 6.5182842 8.5998689 6.1952591 4.8037291 10.3965339 5 C 5.1531162 7.2881827 4.9502587 3.7869274 8.9751457 6 C 5.1157409 6.2232396 3.7837487 4.5430932 8.3554169 7 C 6.4090159 6.6839808 4.2145508 5.9355703 9.2533577 8 C 4.1427780 7.2516646 5.1745094 2.3554620 * 8.3539815 9 C 2.7155965 * 5.9720255 4.1547356 1.9556163 * 6.8613458 10 C 2.7430287 * 4.7134908 2.7855162 * 3.2162526 6.1127521 11 O 4.1450163 4.8678041 2.4823922 * 4.3605824 7.0000081 12 C 2.2137650 * 3.4496011 2.1716017 * 3.9730967 4.6736890 13 O 6.9240618 9.6328159 7.3037900 4.7193300 11.1007963 14 C 1.0904529 * 3.9068349 3.4179923 3.7096055 3.8797626 15 C 2.1157839 * 3.4113943 3.8673636 4.9614550 2.4944015 * 16 C 3.4121028 2.1524854 * 3.4016742 6.1632409 1.9557810 * 17 C 3.9058152 1.0893721 * 2.1415156 * 6.3217198 3.2293333 18 C 3.4385952 2.1760253 * 1.0898694 * 5.3767587 4.3821988 19 O 4.5988839 8.2912699 6.3258803 2.0920010 * 9.0394735 20 O 1.9774247 * 6.3568276 4.9739461 1.0193278 * 6.4915941 21 O 4.5568642 2.5969448 * 4.5206447 7.3869767 1.0055870 * 22 O 2.6257856 * 4.5200325 5.2433323 5.3846248 2.2683089 * 23 H 8.6087976 10.0488591 7.5721689 6.9671477 12.2482684 24 H 6.7270532 6.1731906 3.7903758 6.6701652 9.0515539 25 H 7.9273190 10.5071481 8.1312881 5.6851049 12.0818953 26 H 0.0000000 4.9948002 4.3607745 2.8616301 * 4.5368218 27 H 4.9948002 0.0000000 2.4785743 * 7.3748797 3.5818644 28 H 4.3607745 2.4785743 * 0.0000000 5.9187350 5.3297114 29 H 2.8616301 * 7.3748797 5.9187350 0.0000000 7.3975331 30 H 4.5368218 3.5818644 5.3297114 7.3975331 0.0000000 31 H 2.2464615 * 5.3364238 5.7107501 4.7393039 3.2487358 31 H 1 O 10.8594840 2 C 9.6972112 3 C 9.8375848 4 C 8.7638120 5 C 7.3985419 6 C 7.2861790 7 C 8.5180342 8 C 6.3634042 9 C 4.9601342 10 C 4.8642684 11 O 6.1890970 12 C 3.8984448 13 O 9.1279776 14 C 2.4890909 * 15 C 1.9644658 * 16 C 3.2244855 17 C 4.3852827 18 C 4.6321931 19 O 6.6948425 20 O 4.0618520 21 O 3.7508042 22 O 0.9981179 * 23 H 10.8533591 24 H 8.7072383 25 H 10.1307789 26 H 2.2464615 * 27 H 5.3364238 28 H 5.7107501 29 H 4.7393039 30 H 3.2487358 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 93.75% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 93.75% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 1.00E-04 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8389146560 -146.8389146560 0.028251407 0.008063337 0 0 2 1 -146.8487169046 -0.0098022486 0.025164397 0.002999413 0 0 3 2 -146.8508255463 -0.0021086418 0.007313091 0.001237058 0 0 4 3 -146.8509461414 -0.0001205951 0.007638151 0.000683423 0 0 5 4 -146.8510003900 -0.0000542486 0.002556688 0.000253594 0 0 6 5 -146.8510081615 -0.0000077715 0.006633417 0.000222708 0 0 7 6 -146.8510196832 -0.0000115217 0.006411543 0.000173064 0 0 8 7 -146.8510275321 -0.0000078488 0.010287663 0.000199320 0 0 9 8 -146.8510376440 -0.0000101120 0.006135267 0.000187910 0 0 10 9 -146.8510433508 -0.0000057068 0.002727076 0.000133970 0 0 11 10 -146.8510461305 -0.0000027797 0.001069915 0.000086464 0 0 12 11 -146.8510470576 -0.0000009271 0.001070689 0.000079392 0 0 13 12 -146.8510475685 -0.0000005109 0.001012537 0.000068653 0 0 14 13 -146.8510479301 -0.0000003616 0.001222186 0.000055839 0 0 15 14 -146.8510482313 -0.0000003012 0.001427248 0.000046928 0 0 16 15 -146.8510484968 -0.0000002654 0.001445305 0.000042143 0 0 17 16 -146.8510487072 -0.0000002104 0.001183890 0.000035398 0 0 18 17 -146.8510488542 -0.0000001470 0.000876925 0.000022585 0 0 19 18 -146.8510489578 -0.0000001037 0.000749315 0.000018944 0 0 20 19 -146.8510490389 -0.0000000811 0.000713822 0.000018552 0 0 21 20 -146.8510491044 -0.0000000655 0.000641911 0.000016299 0 0 22 21 -146.8510491543 -0.0000000499 0.000496274 0.000012271 0 0 23 22 -146.8510491872 -0.0000000329 0.000285585 0.000009281 0 0 24 23 -146.8510492038 -0.0000000166 0.000108129 0.000004259 0 0 25 24 -146.8510492094 -0.0000000057 0.000034528 0.000002436 0 0 26 25 -146.8510492108 -0.0000000014 0.000016694 0.000001114 0 0 ----------------- DENSITY 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= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8510492108 AFTER 26 ITERATIONS HEAT OF FORMATION IS -169.61614 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.266 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 93.88% NSERCH= 2 ENERGY= -146.8510492 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0028758 -0.0044513 -0.0021389 2 C 6.0 -0.0053883 0.0018095 0.0118627 3 C 6.0 -0.0022978 0.0010550 -0.0176034 4 C 6.0 -0.0007673 -0.0053950 0.0132572 5 C 6.0 -0.0003273 0.0004405 0.0013577 6 C 6.0 -0.0015040 -0.0079954 -0.0031032 7 C 6.0 -0.0017540 0.0043897 -0.0030032 8 C 6.0 0.0006804 0.0029591 -0.0093057 9 C 6.0 -0.0009442 0.0008224 0.0066441 10 C 6.0 -0.0005092 -0.0071037 -0.0067495 11 O 8.0 -0.0000651 0.0072377 0.0023967 12 C 6.0 0.0025577 0.0051770 0.0079464 13 O 8.0 0.0017261 0.0026972 -0.0032999 14 C 6.0 -0.0003155 -0.0008192 -0.0036156 15 C 6.0 0.0009372 0.0011468 0.0002373 16 C 6.0 0.0034695 0.0002315 0.0001518 17 C 6.0 0.0002842 0.0014460 0.0005762 18 C 6.0 0.0021729 -0.0022512 -0.0037630 19 O 8.0 -0.0006180 -0.0020094 0.0029584 20 O 8.0 -0.0019121 -0.0003161 -0.0008070 21 O 8.0 -0.0012887 -0.0003337 -0.0001086 22 O 8.0 -0.0010786 0.0012588 0.0001999 23 H 1.0 -0.0000441 -0.0020462 0.0039417 24 H 1.0 -0.0026646 -0.0000682 0.0001084 25 H 1.0 -0.0014967 0.0015408 0.0005282 26 H 1.0 0.0051752 0.0025724 0.0005751 27 H 1.0 0.0006057 0.0000057 0.0001315 28 H 1.0 0.0021364 0.0014102 0.0006253 29 H 1.0 0.0008362 0.0003045 -0.0000109 30 H 1.0 0.0011357 -0.0012554 -0.0000094 31 H 1.0 -0.0016174 -0.0024600 0.0000199 MAXIMUM GRADIENT = 0.0176034 RMS GRADIENT = 0.0038968 NSERCH: 2 E= -146.8510492108 GRAD. MAX= 0.0176034 R.M.S.= 0.0038968 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0039309546 PREDICTED ENERGY CHANGE WAS -0.0060675733 RATIO= 0.648 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH =5789.477256 TRIM/QA LAMBDA FOR NON-TS MODES = -0.04207165 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3840183574 1.0655833666 0.1124566673 C 6.0 -4.3489335970 0.3419043877 0.0015239281 C 6.0 -4.5173606679 -1.0819426088 0.1136854377 C 6.0 -3.3668746579 -1.8622693288 -0.0637162438 C 6.0 -2.0538773186 -1.3067341680 -0.0125827860 C 6.0 -1.9359500527 0.1121488662 0.0165409110 C 6.0 -3.0614497150 0.9504494605 0.0599331822 C 6.0 -0.8788830764 -2.1283123778 0.0131931393 C 6.0 0.3913856643 -1.3240051430 -0.0558508100 C 6.0 0.4676365643 0.0522889493 0.0108243487 O 8.0 -0.7501157041 0.8042665962 -0.0179835985 C 6.0 1.6433308896 0.8863186819 -0.0488428088 O 8.0 -3.4051011270 -3.1943763772 -0.0107959421 C 6.0 2.9087193437 0.2464290085 0.0057926489 C 6.0 4.0712141306 1.0106396594 -0.0152318264 C 6.0 4.0362670104 2.4416469549 -0.0119313579 C 6.0 2.7816536158 3.0818220066 -0.0159119206 C 6.0 1.6131337929 2.3035122596 0.0077226079 O 8.0 -0.7676518287 -3.3518286351 -0.0605485727 O 8.0 1.5264180953 -2.0596888778 -0.0150879705 O 8.0 5.1512597386 3.2184080816 -0.0092328166 O 8.0 5.3356483806 0.4823731090 -0.0128447460 H 1.0 -5.5108108168 -1.5178949226 0.0418513431 H 1.0 -2.9950009838 2.0336835840 0.0754790506 H 1.0 -4.3613457490 -3.5577851932 -0.0117772061 H 1.0 3.0099006551 -0.8507822247 -0.0177095839 H 1.0 2.7456107048 4.1718574921 -0.0121344785 H 1.0 0.6524268263 2.8227704348 -0.0173586378 H 1.0 1.2870505874 -3.0698544126 -0.0271613178 H 1.0 6.0061059617 2.6582589578 -0.0095764353 H 1.0 5.3185016909 -0.5291575872 -0.0129542055 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.2678398 * 2.3158076 * 3.5598072 4.0906436 2 C 1.2678398 * 0.0000000 1.4381544 * 2.4139341 * 2.8258612 * 3 C 2.3158076 * 1.4381544 * 0.0000000 1.4014276 * 2.4769387 * 4 C 3.5598072 2.4139341 * 1.4014276 * 0.0000000 1.4266029 * 5 C 4.0906436 2.8258612 * 2.4769387 * 1.4266029 * 0.0000000 6 C 3.5787445 2.4239436 * 2.8458693 * 2.4397364 * 1.4240731 * 7 C 2.3260137 * 1.4252556 * 2.5006366 * 2.8319535 * 2.4729211 * 8 C 5.5233203 4.2595020 3.7872823 2.5033570 * 1.4339688 * 9 C 6.2524997 5.0248555 4.9176343 3.7966183 2.4457067 * 10 C 5.9396094 4.8252784 5.1134391 4.2865564 2.8645286 * 11 O 4.6430976 3.6284500 4.2151224 3.7362993 2.4811585 * 12 C 7.0314857 6.0171553 6.4695122 5.7146406 4.2988538 13 O 4.6987830 3.6600892 2.3906052 * 1.3337057 * 2.3214224 * 14 C 8.3337800 7.2582822 7.5447251 6.6207643 5.2000018 15 C 9.4562543 8.4466784 8.8407657 7.9737771 6.5488147 16 C 9.5210714 8.6441130 9.2518111 8.5634621 7.1512390 17 C 8.4118901 7.6388956 8.4041264 7.8899128 6.5300686 18 C 7.1065868 6.2764792 7.0039628 6.4930212 5.1459948 19 O 6.3917368 5.1452012 4.3866908 2.9957898 * 2.4164205 * 20 O 7.5853626 6.3472580 6.1237106 4.8975150 3.6586148 21 O 10.7536760 9.9261303 10.5825491 9.9184104 8.5082856 22 O 10.7362512 9.6856113 9.9772181 9.0129819 7.6030254 23 H 2.5875513 * 2.1932712 * 1.0872708 * 2.1739826 * 3.4638044 24 H 2.5779816 * 2.1681143 * 3.4678762 3.9161351 3.4715788 25 H 4.7367531 3.8997320 2.4839239 * 1.9663277 * 3.2236070 26 H 8.6108813 7.4548852 7.5319561 6.4566622 5.0842665 27 H 8.7037538 8.0623375 8.9648759 8.5892854 7.2835467 28 H 6.2883407 5.5828898 6.4800200 6.1730488 4.9372982 29 H 7.8501274 6.5882652 6.1370043 4.8081824 3.7776454 30 H 11.5015842 10.6109597 11.1690488 10.4062901 8.9824557 31 H 10.8214076 9.7066093 9.8521976 8.7872365 7.4132717 6 C 7 C 8 C 9 C 10 C 1 O 3.5787445 2.3260137 * 5.5233203 6.2524997 5.9396094 2 C 2.4239436 * 1.4252556 * 4.2595020 5.0248555 4.8252784 3 C 2.8458693 * 2.5006366 * 3.7872823 4.9176343 5.1134391 4 C 2.4397364 * 2.8319535 * 2.5033570 * 3.7966183 4.2865564 5 C 1.4240731 * 2.4729211 * 1.4339688 * 2.4457067 * 2.8645286 * 6 C 0.0000000 1.4040585 * 2.4773107 * 2.7357395 * 2.4043387 * 7 C 1.4040585 * 0.0000000 3.7741961 4.1362570 3.6419162 8 C 2.4773107 * 3.7741961 0.0000000 1.5050780 * 2.5628388 * 9 C 2.7357395 * 4.1362570 1.5050780 * 0.0000000 1.3800164 * 10 C 2.4043387 * 3.6419162 2.5628388 * 1.3800164 * 0.0000000 11 O 1.3734708 * 2.3172625 * 2.9355702 * 2.4153674 * 1.4315100 * 12 C 3.6626310 4.7064748 3.9310828 2.5402652 * 1.4427137 * 13 O 3.6183230 4.1596490 2.7420513 * 4.2324497 5.0536522 14 C 4.8465419 6.0117797 4.4705015 2.9676644 * 2.4487958 * 15 C 6.0740692 7.1333138 5.8615092 4.3581365 3.7289256 16 C 6.4105186 7.2530281 6.7114723 5.2409183 4.2947262 17 C 5.5745669 6.2201574 6.3675644 5.0126130 3.8122776 18 C 4.1711087 4.8667480 5.0844122 3.8282623 2.5259018 * 19 O 3.6565016 4.8770505 1.2307730 * 2.3356922 * 3.6220226 20 O 4.0872818 5.4877219 2.4064461 * 1.3532150 * 2.3626553 * 21 O 7.7380911 8.5203883 8.0591901 6.5796727 5.6534095 22 O 7.2810764 8.4104488 6.7406793 5.2640845 4.8870310 23 H 3.9290346 3.4774158 4.6720644 5.9061885 6.1812841 24 H 2.1948481 * 1.0853816 * 4.6694802 4.7706326 3.9899829 25 H 4.3990638 4.6924462 3.7645136 5.2516827 6.0292799 26 H 5.0388341 6.3333845 4.0933699 2.6612056 * 2.6980472 * 27 H 6.1966981 6.6411305 7.2684068 5.9790294 4.7074981 28 H 3.7481080 4.1598604 5.1825731 4.1551621 2.7767804 * 29 H 4.5293253 5.9228273 2.3620750 * 1.9624037 * 3.2281049 30 H 8.3402406 9.2272429 8.3853955 6.8837238 6.1209590 31 H 7.2828026 8.5098846 6.4004342 4.9910014 4.8856461 11 O 12 C 13 O 14 C 15 C 1 O 4.6430976 7.0314857 4.6987830 8.3337800 9.4562543 2 C 3.6284500 6.0171553 3.6600892 7.2582822 8.4466784 3 C 4.2151224 6.4695122 2.3906052 * 7.5447251 8.8407657 4 C 3.7362993 5.7146406 1.3337057 * 6.6207643 7.9737771 5 C 2.4811585 * 4.2988538 2.3214224 * 5.2000018 6.5488147 6 C 1.3734708 * 3.6626310 3.6183230 4.8465419 6.0740692 7 C 2.3172625 * 4.7064748 4.1596490 6.0117797 7.1333138 8 C 2.9355702 * 3.9310828 2.7420513 * 4.4705015 5.8615092 9 C 2.4153674 * 2.5402652 * 4.2324497 2.9676644 * 4.3581365 10 C 1.4315100 * 1.4427137 * 5.0536522 2.4487958 * 3.7289256 11 O 0.0000000 2.3950514 * 4.7998068 3.7011920 4.8257454 12 C 2.3950514 * 0.0000000 6.4915472 1.4190320 * 2.4312965 * 13 O 4.7998068 6.4915472 0.0000000 7.1905317 8.5777310 14 C 3.7011920 1.4190320 * 7.1905317 0.0000000 1.3913497 * 15 C 4.8257454 2.4312965 * 8.5777310 1.3913497 * 0.0000000 16 C 5.0587064 2.8542165 * 9.3348123 2.4679262 * 1.4314378 * 17 C 4.2024585 2.4732768 * 8.8128671 2.8383217 * 2.4398285 * 18 C 2.7988116 * 1.4186434 * 7.4437762 2.4310774 * 2.7774458 * 19 O 4.1563502 4.8759478 2.6426134 * 5.1446637 6.5151982 20 O 3.6585319 2.9485197 * 5.0603771 2.6887492 * 3.9878446 21 O 6.3760793 4.2125734 10.6927601 3.7231536 2.4577990 * 22 O 6.0942732 3.7145224 9.4825731 2.4384424 * 1.3703522 * 23 H 5.2971910 7.5478614 2.6920949 * 8.6024780 9.9101941 24 H 2.5611933 * 4.7797515 5.2448295 6.1687153 7.1404652 25 H 5.6629071 7.4704468 1.0229715 * 8.2052545 9.5905466 26 H 4.1081516 2.2104302 * 6.8296947 1.1021173 * 2.1427281 * 27 H 4.8539474 3.4657082 9.5964920 3.9288567 3.4279049 28 H 2.4579430 * 2.1754833 * 7.2573846 3.4247521 3.8693577 29 H 4.3770931 3.9722426 4.6938323 3.6916976 4.9398523 30 H 7.0059895 4.7090467 11.0826062 3.9256800 2.5413555 * 31 H 6.2133857 3.9384948 9.1216579 2.5315878 * 1.9815920 * 16 C 17 C 18 C 19 O 20 O 1 O 9.5210714 8.4118901 7.1065868 6.3917368 7.5853626 2 C 8.6441130 7.6388956 6.2764792 5.1452012 6.3472580 3 C 9.2518111 8.4041264 7.0039628 4.3866908 6.1237106 4 C 8.5634621 7.8899128 6.4930212 2.9957898 * 4.8975150 5 C 7.1512390 6.5300686 5.1459948 2.4164205 * 3.6586148 6 C 6.4105186 5.5745669 4.1711087 3.6565016 4.0872818 7 C 7.2530281 6.2201574 4.8667480 4.8770505 5.4877219 8 C 6.7114723 6.3675644 5.0844122 1.2307730 * 2.4064461 * 9 C 5.2409183 5.0126130 3.8282623 2.3356922 * 1.3532150 * 10 C 4.2947262 3.8122776 2.5259018 * 3.6220226 2.3626553 * 11 O 5.0587064 4.2024585 2.7988116 * 4.1563502 3.6585319 12 C 2.8542165 * 2.4732768 * 1.4186434 * 4.8759478 2.9485197 * 13 O 9.3348123 8.8128671 7.4437762 2.6426134 * 5.0603771 14 C 2.4679262 * 2.8383217 * 2.4310774 * 5.1446637 2.6887492 * 15 C 1.4314378 * 2.4398285 * 2.7774458 * 6.5151982 3.9878446 16 C 0.0000000 1.4085080 * 2.4271469 * 7.5262447 5.1537730 17 C 1.4085080 * 0.0000000 1.4041949 * 7.3478856 5.2925184 18 C 2.4271469 * 1.4041949 * 0.0000000 6.1364226 4.3641224 19 O 7.5262447 7.3478856 6.1364226 0.0000000 2.6333341 * 20 O 5.1537730 5.2925184 4.3641224 2.6333341 * 0.0000000 21 O 1.3588870 * 2.3735487 * 3.6545392 8.8433115 6.4029539 22 O 2.3509885 * 3.6441780 4.1441628 7.2078882 4.5795545 23 H 10.3357418 9.4829162 8.0842380 5.0863893 7.0582840 24 H 7.0436357 5.8716850 4.6165252 5.8295222 6.0997648 25 H 10.3205177 9.7522736 8.3695635 3.5999212 6.0753656 26 H 3.4487028 3.9392228 3.4498084 4.5306700 1.9136830 * 27 H 2.1585695 * 1.0906378 * 2.1848598 * 8.3036866 6.3496937 28 H 3.4052399 2.1449281 * 1.0923443 * 6.3359421 4.9600680 29 H 6.1591453 6.3306467 5.3833648 2.0742291 * 1.0382085 * 30 H 1.9817144 * 3.2521591 4.4073063 9.0558018 6.5058947 31 H 3.2357080 4.4130240 4.6641395 6.7090239 4.0893066 21 O 22 O 23 H 24 H 25 H 1 O 10.7536760 10.7362512 2.5875513 * 2.5779816 * 4.7367531 2 C 9.9261303 9.6856113 2.1932712 * 2.1681143 * 3.8997320 3 C 10.5825491 9.9772181 1.0872708 * 3.4678762 2.4839239 * 4 C 9.9184104 9.0129819 2.1739826 * 3.9161351 1.9663277 * 5 C 8.5082856 7.6030254 3.4638044 3.4715788 3.2236070 6 C 7.7380911 7.2810764 3.9290346 2.1948481 * 4.3990638 7 C 8.5203883 8.4104488 3.4774158 1.0853816 * 4.6924462 8 C 8.0591901 6.7406793 4.6720644 4.6694802 3.7645136 9 C 6.5796727 5.2640845 5.9061885 4.7706326 5.2516827 10 C 5.6534095 4.8870310 6.1812841 3.9899829 6.0292799 11 O 6.3760793 6.0942732 5.2971910 2.5611933 * 5.6629071 12 C 4.2125734 3.7145224 7.5478614 4.7797515 7.4704468 13 O 10.6927601 9.4825731 2.6920949 * 5.2448295 1.0229715 * 14 C 3.7231536 2.4384424 * 8.6024780 6.1687153 8.2052545 15 C 2.4577990 * 1.3703522 * 9.9101941 7.1404652 9.5905466 16 C 1.3588870 * 2.3509885 * 10.3357418 7.0436357 10.3205177 17 C 2.3735487 * 3.6441780 9.4829162 5.8716850 9.7522736 18 C 3.6545392 4.1441628 8.0842380 4.6165252 8.3695635 19 O 8.8433115 7.2078882 5.0863893 5.8295222 3.5999212 20 O 6.4029539 4.5795545 7.0582840 6.0997648 6.0753656 21 O 0.0000000 2.7422435 * 11.6668301 8.2323941 11.6793178 22 O 2.7422435 * 0.0000000 11.0294941 8.4743191 10.5049786 23 H 11.6668301 11.0294941 0.0000000 4.3524866 2.3420714 * 24 H 8.2323941 8.4743191 4.3524866 0.0000000 5.7566513 25 H 11.6793178 10.5049786 2.3420714 * 5.7566513 0.0000000 26 H 4.5982388 2.6807516 * 8.5469943 6.6624073 7.8525903 27 H 2.5877058 * 4.5078366 10.0271977 6.1265069 10.5002955 28 H 4.5162034 5.2354603 7.5385927 3.7329622 8.1147666 29 H 7.3806964 5.3860625 6.9731098 6.6627773 5.6694527 30 H 1.0220221 * 2.2768406 * 12.2508072 9.0231511 12.0881456 31 H 3.7512974 1.0116760 * 10.8744938 8.7000174 10.1425851 26 H 27 H 28 H 29 H 30 H 1 O 8.6108813 8.7037538 6.2883407 7.8501274 11.5015842 2 C 7.4548852 8.0623375 5.5828898 6.5882652 10.6109597 3 C 7.5319561 8.9648759 6.4800200 6.1370043 11.1690488 4 C 6.4566622 8.5892854 6.1730488 4.8081824 10.4062901 5 C 5.0842665 7.2835467 4.9372982 3.7776454 8.9824557 6 C 5.0388341 6.1966981 3.7481080 4.5293253 8.3402406 7 C 6.3333845 6.6411305 4.1598604 5.9228273 9.2272429 8 C 4.0933699 7.2684068 5.1825731 2.3620750 * 8.3853955 9 C 2.6612056 * 5.9790294 4.1551621 1.9624037 * 6.8837238 10 C 2.6980472 * 4.7074981 2.7767804 * 3.2281049 6.1209590 11 O 4.1081516 4.8539474 2.4579430 * 4.3770931 7.0059895 12 C 2.2104302 * 3.4657082 2.1754833 * 3.9722426 4.7090467 13 O 6.8296947 9.5964920 7.2573846 4.6938323 11.0826062 14 C 1.1021173 * 3.9288567 3.4247521 3.6916976 3.9256800 15 C 2.1427281 * 3.4279049 3.8693577 4.9398523 2.5413555 * 16 C 3.4487028 2.1585695 * 3.4052399 6.1591453 1.9817144 * 17 C 3.9392228 1.0906378 * 2.1449281 * 6.3306467 3.2521591 18 C 3.4498084 2.1848598 * 1.0923443 * 5.3833648 4.4073063 19 O 4.5306700 8.3036866 6.3359421 2.0742291 * 9.0558018 20 O 1.9136830 * 6.3496937 4.9600680 1.0382085 * 6.5058947 21 O 4.5982388 2.5877058 * 4.5162034 7.3806964 1.0220221 * 22 O 2.6807516 * 4.5078366 5.2354603 5.3860625 2.2768406 * 23 H 8.5469943 10.0271977 7.5385927 6.9731098 12.2508072 24 H 6.6624073 6.1265069 3.7329622 6.6627773 9.0231511 25 H 7.8525903 10.5002955 8.1147666 5.6694527 12.0881456 26 H 0.0000000 5.0295914 4.3649367 2.8093741 * 4.6141827 27 H 5.0295914 0.0000000 2.4902775 * 7.3871520 3.5946928 28 H 4.3649367 2.4902775 * 0.0000000 5.9267083 5.3562118 29 H 2.8093741 * 7.3871520 5.9267083 0.0000000 7.4216626 30 H 4.6141827 3.5946928 5.3562118 7.4216626 0.0000000 31 H 2.3309019 * 5.3590402 5.7452324 4.7652849 3.2607415 31 H 1 O 10.8214076 2 C 9.7066093 3 C 9.8521976 4 C 8.7872365 5 C 7.4132717 6 C 7.2828026 7 C 8.5098846 8 C 6.4004342 9 C 4.9910014 10 C 4.8856461 11 O 6.2133857 12 C 3.9384948 13 O 9.1216579 14 C 2.5315878 * 15 C 1.9815920 * 16 C 3.2357080 17 C 4.4130240 18 C 4.6641395 19 O 6.7090239 20 O 4.0893066 21 O 3.7512974 22 O 1.0116760 * 23 H 10.8744938 24 H 8.7000174 25 H 10.1425851 26 H 2.3309019 * 27 H 5.3590402 28 H 5.7452324 29 H 4.7652849 30 H 3.2607415 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 92.08% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 93.07% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.7836446342 -146.7836446342 0.067836862 0.024780865 0 0 2 1 -146.8292214234 -0.0455767892 0.053831168 0.007321644 0 0 3 2 -146.8403802872 -0.0111588638 0.016195843 0.002574508 0 0 4 3 -146.8410146086 -0.0006343214 0.014579666 0.001333626 0 0 5 4 -146.8412742082 -0.0002595996 0.005075234 0.000639050 0 0 6 5 -146.8413059136 -0.0000317054 0.013451985 0.000552153 0 0 7 6 -146.8413534992 -0.0000475856 0.010058223 0.000488348 0 0 8 7 -146.8413800575 -0.0000265582 0.017801323 0.000451839 0 0 9 8 -146.8414162074 -0.0000361499 0.012729527 0.000433496 0 0 10 9 -146.8414383261 -0.0000221187 0.009967156 0.000428866 0 0 11 10 -146.8414548698 -0.0000165437 0.006844768 0.000340959 0 0 12 11 -146.8414659352 -0.0000110655 0.007249777 0.000305429 0 0 13 12 -146.8414762281 -0.0000102929 0.007434020 0.000253669 0 0 14 13 -146.8414850168 -0.0000087887 0.008106792 0.000254405 0 0 15 14 -146.8414928833 -0.0000078665 0.008985210 0.000301880 0 0 16 15 -146.8415002792 -0.0000073959 0.010086796 0.000263534 0 0 17 16 -146.8415073678 -0.0000070886 0.009610621 0.000165851 0 0 18 17 -146.8415131072 -0.0000057394 0.007342785 0.000123239 0 0 19 18 -146.8415167257 -0.0000036185 0.004450128 0.000091495 0 0 20 19 -146.8415185600 -0.0000018343 0.002386350 0.000068042 0 0 21 20 -146.8415194350 -0.0000008750 0.001481563 0.000048858 0 0 22 21 -146.8415198772 -0.0000004422 0.001242170 0.000028232 0 0 23 22 -146.8415201221 -0.0000002449 0.001120088 0.000023776 0 0 24 23 -146.8415202604 -0.0000001383 0.000918945 0.000015762 0 0 25 24 -146.8415203267 -0.0000000662 0.000541653 0.000010840 0 0 26 25 -146.8415203520 -0.0000000253 0.000244788 0.000006638 0 0 27 26 -146.8415203611 -0.0000000091 0.000108177 0.000004449 0 0 28 27 -146.8415203647 -0.0000000036 0.000059702 0.000002355 0 0 29 28 -146.8415203663 -0.0000000015 0.000056287 0.000001800 0 0 30 29 -146.8415203670 -0.0000000008 0.000063848 0.000001323 0 0 31 30 -146.8415203675 -0.0000000005 0.000059053 0.000000978 0 0 32 31 -146.8415203678 -0.0000000003 0.000035162 0.000000664 0 0 33 32 -146.8415203679 -0.0000000001 0.000010411 0.000000445 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= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8415203679 AFTER 33 ITERATIONS HEAT OF FORMATION IS -163.63653 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.404 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.25 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 79.33% NSERCH= 3 ENERGY= -146.8415204 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0272337 -0.0199186 0.0036638 2 C 6.0 -0.0281486 0.0251802 -0.0267017 3 C 6.0 -0.0038851 -0.0053641 0.0347195 4 C 6.0 -0.0020735 -0.0175459 -0.0277490 5 C 6.0 0.0046680 -0.0099692 0.0026785 6 C 6.0 0.0109997 -0.0030164 -0.0012422 7 C 6.0 0.0016284 0.0065208 0.0130092 8 C 6.0 -0.0126992 0.0155539 0.0189142 9 C 6.0 0.0060563 -0.0026584 -0.0138449 10 C 6.0 0.0124580 0.0015683 0.0109923 11 O 8.0 -0.0082334 0.0104473 -0.0034431 12 C 6.0 -0.0088534 -0.0064758 -0.0154927 13 O 8.0 0.0125117 0.0191097 0.0060489 14 C 6.0 -0.0052789 0.0013180 0.0092962 15 C 6.0 0.0027860 -0.0068796 -0.0024279 16 C 6.0 0.0080254 0.0054943 0.0006001 17 C 6.0 -0.0006109 0.0068780 -0.0032819 18 C 6.0 0.0008955 -0.0027956 0.0103389 19 O 8.0 0.0024795 -0.0186366 -0.0069010 20 O 8.0 -0.0052838 0.0119881 0.0023829 21 O 8.0 -0.0086979 0.0015993 0.0002939 22 O 8.0 -0.0060774 0.0103866 -0.0000340 23 H 1.0 -0.0021727 -0.0030168 -0.0064951 24 H 1.0 -0.0033335 0.0010856 -0.0010667 25 H 1.0 -0.0088256 -0.0019963 -0.0006563 26 H 1.0 0.0014741 -0.0043702 -0.0018064 27 H 1.0 0.0009048 0.0015052 0.0000891 28 H 1.0 0.0007639 0.0020051 -0.0020743 29 H 1.0 0.0004930 -0.0060610 0.0002177 30 H 1.0 0.0101358 -0.0027070 0.0000235 31 H 1.0 0.0006602 -0.0092288 -0.0000512 MAXIMUM GRADIENT = 0.0347195 RMS GRADIENT = 0.0104459 NSERCH: 3 E= -146.8415203679 GRAD. MAX= 0.0347195 R.M.S.= 0.0104459 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0095288429 PREDICTED ENERGY CHANGE WAS -0.0121700855 RATIO= -0.783 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 928.950998 TRIM/QA LAMBDA FOR NON-TS MODES = -0.06636634 TRIM/QA STEP HAS LENGTH = 0.250000 RADIUS OF STEP TAKEN= 0.25000 CURRENT TRUST RADIUS= 0.25000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.4046188988 1.0849630643 0.1039220079 C 6.0 -4.3414059801 0.3304800006 0.0546297798 C 6.0 -4.5139796846 -1.0786164769 0.0592869795 C 6.0 -3.3611359812 -1.8580882176 -0.0187888602 C 6.0 -2.0534905333 -1.2985750823 -0.0276814967 C 6.0 -1.9446381601 0.1150212412 0.0311026343 C 6.0 -3.0682758114 0.9493507215 0.0262247840 C 6.0 -0.8692488969 -2.1264051559 -0.0169367725 C 6.0 0.3972165258 -1.3270118887 -0.0326469414 C 6.0 0.4669663811 0.0446681256 -0.0023343955 O 8.0 -0.7432118262 0.7864540779 -0.0152267052 C 6.0 1.6537440503 0.8883621975 -0.0248184974 O 8.0 -3.4175881892 -3.2060491382 -0.0192383794 C 6.0 2.9200969751 0.2507028227 -0.0128867528 C 6.0 4.0785539181 1.0185108758 -0.0075879019 C 6.0 4.0310369521 2.4407049045 -0.0144191465 C 6.0 2.7786723792 3.0743898665 -0.0065203211 C 6.0 1.6085275124 2.3033647007 -0.0140325265 O 8.0 -0.7774388180 -3.3397144654 -0.0484556502 O 8.0 1.5355794313 -2.0763251077 -0.0204330395 O 8.0 5.1515113048 3.2204280554 -0.0096944739 O 8.0 5.3455479617 0.4774181588 -0.0134185750 H 1.0 -5.5070130889 -1.5096941879 0.0501546379 H 1.0 -2.9836288175 2.0310261222 0.0791349925 H 1.0 -4.3607194012 -3.5533822665 -0.0105735153 H 1.0 3.0204657454 -0.8396075355 -0.0135213826 H 1.0 2.7394225910 4.1644422852 -0.0127767636 H 1.0 0.6459768984 2.8158228844 -0.0124180001 H 1.0 1.2842977735 -3.0691514605 -0.0279460223 H 1.0 5.9871763645 2.6565590675 -0.0094904131 H 1.0 5.3104913227 -0.5203181894 -0.0128392833 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.3046441 * 2.3401510 * 3.5850288 4.1144422 2 C 1.3046441 * 0.0000000 1.4196324 * 2.3991979 * 2.8098314 * 3 C 2.3401510 * 1.4196324 * 0.0000000 1.3938151 * 2.4718317 * 4 C 3.5850288 2.3991979 * 1.3938151 * 0.0000000 1.4223469 * 5 C 4.1144422 2.8098314 * 2.4718317 * 1.4223469 * 0.0000000 6 C 3.5941002 2.4065477 * 2.8332104 * 2.4294271 * 1.4189993 * 7 C 2.3415650 * 1.4158631 * 2.4907436 * 2.8230315 * 2.4669547 * 8 C 5.5585136 4.2540899 3.7931166 2.5062918 * 1.4449382 * 9 C 6.2847091 5.0209003 4.9183331 3.7957144 2.4508771 * 10 C 5.9639767 4.8171961 5.1064067 4.2749410 2.8561596 * 11 O 4.6724747 3.6276430 4.2074613 3.7211750 2.4625864 * 12 C 7.0622740 6.0215752 6.4743258 5.7176960 4.3042178 13 O 4.7303536 3.6559450 2.3946211 * 1.3491426 * 2.3450567 * 14 C 8.3672295 7.2622550 7.5523370 6.6257771 5.2093237 15 C 9.4840612 8.4482532 8.8450014 7.9764612 6.5552468 16 C 9.5332912 8.6345595 9.2416646 8.5512492 7.1416991 17 C 8.4223674 7.6307468 8.3925304 7.8757055 6.5171365 18 C 7.1191740 6.2688673 6.9948743 6.4819186 5.1365876 19 O 6.4040445 5.1169147 4.3687424 2.9785210 * 2.4072784 * 20 O 7.6272905 6.3511655 6.1317977 4.9015765 3.6723795 21 O 10.7705619 9.9232765 10.5786700 9.9124454 8.5049259 22 O 10.7679602 9.6883073 9.9818242 9.0144864 7.6092132 23 H 2.5972335 * 2.1782794 * 1.0826018 * 2.1750679 * 3.4608450 24 H 2.5993928 * 2.1762391 * 3.4658686 3.9086201 3.4587297 25 H 4.7557421 3.8844576 2.4804909 * 1.9680590 * 3.2261050 26 H 8.6429055 7.4545895 7.5385870 6.4623658 5.0946918 27 H 8.7075957 8.0524495 8.9502348 8.5724982 7.2675166 28 H 6.2943721 5.5727383 6.4650562 6.1564957 4.9209377 29 H 7.8750024 6.5736486 6.1310571 4.8007096 3.7783292 30 H 11.5002511 10.5874628 11.1458757 10.3813809 8.9607891 31 H 10.8353195 9.6895578 9.8405858 8.7742113 7.4050073 6 C 7 C 8 C 9 C 10 C 1 O 3.5941002 2.3415650 * 5.5585136 6.2847091 5.9639767 2 C 2.4065477 * 1.4158631 * 4.2540899 5.0209003 4.8171961 3 C 2.8332104 * 2.4907436 * 3.7931166 4.9183331 5.1064067 4 C 2.4294271 * 2.8230315 * 2.5062918 * 3.7957144 4.2749410 5 C 1.4189993 * 2.4669547 * 1.4449382 * 2.4508771 * 2.8561596 * 6 C 0.0000000 1.3995324 * 2.4865161 * 2.7509647 * 2.4128622 * 7 C 1.3995324 * 0.0000000 3.7812507 4.1466770 3.6492744 8 C 2.4865161 * 3.7812507 0.0000000 1.4977353 * 2.5493614 * 9 C 2.7509647 * 4.1466770 1.4977353 * 0.0000000 1.3737867 * 10 C 2.4128622 * 3.6492744 2.5493614 * 1.3737867 * 0.0000000 11 O 1.3770961 * 2.3311319 * 2.9155852 * 2.4015867 * 1.4194872 * 12 C 3.6809697 4.7226896 3.9312056 2.5469207 * 1.4562852 * 13 O 3.6334040 4.1703038 2.7676108 * 4.2524929 5.0652949 14 C 4.8668257 6.0291166 4.4732316 2.9756512 * 2.4617903 * 15 C 6.0907006 7.1472443 5.8627073 4.3651289 3.7405831 16 C 6.4124543 7.2543801 6.6986045 5.2345652 4.2946172 17 C 5.5739520 6.2212271 6.3526142 5.0044332 3.8109337 18 C 4.1732326 4.8690311 5.0756522 3.8271732 2.5308119 * 19 O 3.6474488 4.8630846 1.2171861 * 2.3304585 * 3.6062053 20 O 4.1129757 5.5092989 2.4053523 * 1.3628975 * 2.3750524 * 21 O 7.7460024 8.5278358 8.0522190 6.5789859 5.6595465 22 O 7.2993238 8.4271420 6.7382200 5.2670980 4.8977499 23 H 3.9154282 3.4633674 4.6790694 5.9076354 6.1731052 24 H 2.1801109 * 1.0862717 * 4.6651974 4.7664483 3.9823187 25 H 4.3927633 4.6846952 3.7718259 5.2531102 6.0210119 26 H 5.0562401 6.3462371 4.0970404 2.6682139 * 2.7023004 * 27 H 6.1919433 6.6383504 7.2523988 5.9701250 4.7049660 28 H 3.7426608 4.1570284 5.1692889 4.1503459 2.7769489 * 29 H 4.5352475 5.9242038 2.3508839 * 1.9549899 * 3.2194035 30 H 8.3291503 9.2150448 8.3598666 6.8641842 6.1069423 31 H 7.2830276 8.5067733 6.3850389 4.9790979 4.8763771 11 O 12 C 13 O 14 C 15 C 1 O 4.6724747 7.0622740 4.7303536 8.3672295 9.4840612 2 C 3.6276430 6.0215752 3.6559450 7.2622550 8.4482532 3 C 4.2074613 6.4743258 2.3946211 * 7.5523370 8.8450014 4 C 3.7211750 5.7176960 1.3491426 * 6.6257771 7.9764612 5 C 2.4625864 * 4.3042178 2.3450567 * 5.2093237 6.5552468 6 C 1.3770961 * 3.6809697 3.6334040 4.8668257 6.0907006 7 C 2.3311319 * 4.7226896 4.1703038 6.0291166 7.1472443 8 C 2.9155852 * 3.9312056 2.7676108 * 4.4732316 5.8627073 9 C 2.4015867 * 2.5469207 * 4.2524929 2.9756512 * 4.3651289 10 C 1.4194872 * 1.4562852 * 5.0652949 2.4617903 * 3.7405831 11 O 0.0000000 2.3991404 * 4.8054539 3.7022785 4.8273526 12 C 2.3991404 * 0.0000000 6.5178713 1.4178863 * 2.4283613 * 13 O 4.8054539 6.5178713 0.0000000 7.2191016 8.6046028 14 C 3.7022785 1.4178863 * 7.2191016 0.0000000 1.3898129 * 15 C 4.8273526 2.4283613 * 8.6046028 1.3898129 * 0.0000000 16 C 5.0527218 2.8392600 * 9.3470782 2.4556667 * 1.4230040 * 17 C 4.1998088 2.4585596 * 8.8225688 2.8272336 * 2.4323510 * 18 C 2.7985170 * 1.4157659 * 7.4575805 2.4359057 * 2.7842272 * 19 O 4.1264443 4.8772780 2.6436923 * 5.1540404 6.5250643 20 O 3.6590192 2.9670445 * 5.0803688 2.7077675 * 4.0056078 21 O 6.3774619 4.2039429 10.7111702 3.7146316 2.4494247 * 22 O 6.0965976 3.7146226 9.5058151 2.4360239 * 1.3777116 * 23 H 5.2887025 7.5520023 2.6922355 * 8.6092483 9.9135387 24 H 2.5646310 * 4.7772078 5.2559448 6.1670088 7.1349235 25 H 5.6498285 7.4768354 1.0050930 * 8.2147036 9.5981014 26 H 4.0999205 2.2031648 * 6.8591994 1.0949205 * 2.1382679 * 27 H 4.8517577 3.4513104 9.6037996 3.9179076 3.4190911 28 H 2.4593070 * 2.1750524 * 7.2646783 3.4280407 3.8746534 29 H 4.3562198 3.9747220 4.7038865 3.7010131 4.9514912 30 H 6.9853741 4.6803195 11.0824125 3.8980934 2.5151630 * 31 H 6.1931399 3.9187147 9.1319529 2.5116645 * 1.9712159 * 16 C 17 C 18 C 19 O 20 O 1 O 9.5332912 8.4223674 7.1191740 6.4040445 7.6272905 2 C 8.6345595 7.6307468 6.2688673 5.1169147 6.3511655 3 C 9.2416646 8.3925304 6.9948743 4.3687424 6.1317977 4 C 8.5512492 7.8757055 6.4819186 2.9785210 * 4.9015765 5 C 7.1416991 6.5171365 5.1365876 2.4072784 * 3.6723795 6 C 6.4124543 5.5739520 4.1732326 3.6474488 4.1129757 7 C 7.2543801 6.2212271 4.8690311 4.8630846 5.5092989 8 C 6.6986045 6.3526142 5.0756522 1.2171861 * 2.4053523 * 9 C 5.2345652 5.0044332 3.8271732 2.3304585 * 1.3628975 * 10 C 4.2946172 3.8109337 2.5308119 * 3.6062053 2.3750524 * 11 O 5.0527218 4.1998088 2.7985170 * 4.1264443 3.6590192 12 C 2.8392600 * 2.4585596 * 1.4157659 * 4.8772780 2.9670445 * 13 O 9.3470782 8.8225688 7.4575805 2.6436923 * 5.0803688 14 C 2.4556667 * 2.8272336 * 2.4359057 * 5.1540404 2.7077675 * 15 C 1.4230040 * 2.4323510 * 2.7842272 * 6.5250643 4.0056078 16 C 0.0000000 1.4035797 * 2.4263995 * 7.5190322 5.1605140 17 C 1.4035797 * 0.0000000 1.4013477 * 7.3340589 5.2986166 18 C 2.4263995 * 1.4013477 * 0.0000000 6.1268559 4.3803020 19 O 7.5190322 7.3340589 6.1268559 0.0000000 2.6357146 * 20 O 5.1605140 5.2986166 4.3803020 2.6357146 * 0.0000000 21 O 1.3650836 * 2.3773308 * 3.6597484 8.8424783 6.4133199 22 O 2.3627177 * 3.6514600 4.1592551 7.2154484 4.5866670 23 H 10.3239635 9.4694045 8.0730698 5.0722353 7.0657033 24 H 7.0272416 5.8566253 4.6011681 5.8076164 6.1076584 25 H 10.3126461 9.7415756 8.3626195 3.5898452 6.0784978 26 H 3.4324488 3.9214651 3.4455543 4.5470687 1.9324610 * 27 H 2.1539594 * 1.0907768 * 2.1777362 * 8.2874577 6.3558221 28 H 3.4057817 2.1483207 * 1.0904676 * 6.3180734 4.9723806 29 H 6.1565637 6.3227142 5.3823088 2.0795150 * 1.0241597 * 30 H 1.9680190 * 3.2355972 4.3928729 9.0397363 6.4974632 31 H 3.2256261 4.3968253 4.6559341 6.7091845 4.0830350 21 O 22 O 23 H 24 H 25 H 1 O 10.7705619 10.7679602 2.5972335 * 2.5993928 * 4.7557421 2 C 9.9232765 9.6883073 2.1782794 * 2.1762391 * 3.8844576 3 C 10.5786700 9.9818242 1.0826018 * 3.4658686 2.4804909 * 4 C 9.9124454 9.0144864 2.1750679 * 3.9086201 1.9680590 * 5 C 8.5049259 7.6092132 3.4608450 3.4587297 3.2261050 6 C 7.7460024 7.2993238 3.9154282 2.1801109 * 4.3927633 7 C 8.5278358 8.4271420 3.4633674 1.0862717 * 4.6846952 8 C 8.0522190 6.7382200 4.6790694 4.6651974 3.7718259 9 C 6.5789859 5.2670980 5.9076354 4.7664483 5.2531102 10 C 5.6595465 4.8977499 6.1731052 3.9823187 6.0210119 11 O 6.3774619 6.0965976 5.2887025 2.5646310 * 5.6498285 12 C 4.2039429 3.7146226 7.5520023 4.7772078 7.4768354 13 O 10.7111702 9.5058151 2.6922355 * 5.2559448 1.0050930 * 14 C 3.7146316 2.4360239 * 8.6092483 6.1670088 8.2147036 15 C 2.4494247 * 1.3777116 * 9.9135387 7.1349235 9.5981014 16 C 1.3650836 * 2.3627177 * 10.3239635 7.0272416 10.3126461 17 C 2.3773308 * 3.6514600 9.4694045 5.8566253 9.7415756 18 C 3.6597484 4.1592551 8.0730698 4.6011681 8.3626195 19 O 8.8424783 7.2154484 5.0722353 5.8076164 3.5898452 20 O 6.4133199 4.5866670 7.0657033 6.1076584 6.0784978 21 O 0.0000000 2.7498668 * 11.6611226 8.2221088 11.6776299 22 O 2.7498668 * 0.0000000 11.0331654 8.4733376 10.5099470 23 H 11.6611226 11.0331654 0.0000000 4.3479890 2.3440004 * 24 H 8.2221088 8.4733376 4.3479890 0.0000000 5.7523946 25 H 11.6776299 10.5099470 2.3440004 * 5.7523946 0.0000000 26 H 4.5853308 2.6721834 * 8.5540029 6.6556949 7.8642531 27 H 2.5902402 * 4.5150899 10.0101692 6.1084556 10.4869842 28 H 4.5236659 5.2492005 7.5215224 3.7146097 8.1014681 29 H 7.3833925 5.3918568 6.9684941 6.6512010 5.6657745 30 H 1.0081093 * 2.2716420 * 12.2261038 8.9930246 12.0682360 31 H 3.7441243 0.9983522 * 10.8628373 8.6781476 10.1356697 26 H 27 H 28 H 29 H 30 H 1 O 8.6429055 8.7075957 6.2943721 7.8750024 11.5002511 2 C 7.4545895 8.0524495 5.5727383 6.5736486 10.5874628 3 C 7.5385870 8.9502348 6.4650562 6.1310571 11.1458757 4 C 6.4623658 8.5724982 6.1564957 4.8007096 10.3813809 5 C 5.0946918 7.2675166 4.9209377 3.7783292 8.9607891 6 C 5.0562401 6.1919433 3.7426608 4.5352475 8.3291503 7 C 6.3462371 6.6383504 4.1570284 5.9242038 9.2150448 8 C 4.0970404 7.2523988 5.1692889 2.3508839 * 8.3598666 9 C 2.6682139 * 5.9701250 4.1503459 1.9549899 * 6.8641842 10 C 2.7023004 * 4.7049660 2.7769489 * 3.2194035 6.1069423 11 O 4.0999205 4.8517577 2.4593070 * 4.3562198 6.9853741 12 C 2.2031648 * 3.4513104 2.1750524 * 3.9747220 4.6803195 13 O 6.8591994 9.6037996 7.2646783 4.7038865 11.0824125 14 C 1.0949205 * 3.9179076 3.4280407 3.7010131 3.8980934 15 C 2.1382679 * 3.4190911 3.8746534 4.9514912 2.5151630 * 16 C 3.4324488 2.1539594 * 3.4057817 6.1565637 1.9680190 * 17 C 3.9214651 1.0907768 * 2.1483207 * 6.3227142 3.2355972 18 C 3.4455543 2.1777362 * 1.0904676 * 5.3823088 4.3928729 19 O 4.5470687 8.2874577 6.3180734 2.0795150 * 9.0397363 20 O 1.9324610 * 6.3558221 4.9723806 1.0241597 * 6.4974632 21 O 4.5853308 2.5902402 * 4.5236659 7.3833925 1.0081093 * 22 O 2.6721834 * 4.5150899 5.2492005 5.3918568 2.2716420 * 23 H 8.5540029 10.0101692 7.5215224 6.9684941 12.2261038 24 H 6.6556949 6.1084556 3.7146097 6.6512010 8.9930246 25 H 7.8642531 10.4869842 8.1014681 5.6657745 12.0682360 26 H 0.0000000 5.0119358 4.3589414 2.8258368 * 4.5852556 27 H 5.0119358 0.0000000 2.4902388 * 7.3785159 3.5807300 28 H 4.3589414 2.4902388 * 0.0000000 5.9195116 5.3435742 29 H 2.8258368 * 7.3785159 5.9195116 0.0000000 7.4095323 30 H 4.5852556 3.5807300 5.3435742 7.4095323 0.0000000 31 H 2.3121772 * 5.3439101 5.7347652 4.7651877 3.2481476 31 H 1 O 10.8353195 2 C 9.6895578 3 C 9.8405858 4 C 8.7742113 5 C 7.4050073 6 C 7.2830276 7 C 8.5067733 8 C 6.3850389 9 C 4.9790979 10 C 4.8763771 11 O 6.1931399 12 C 3.9187147 13 O 9.1319529 14 C 2.5116645 * 15 C 1.9712159 * 16 C 3.2256261 17 C 4.3968253 18 C 4.6559341 19 O 6.7091845 20 O 4.0830350 21 O 3.7441243 22 O 0.9983522 * 23 H 10.8628373 24 H 8.6781476 25 H 10.1356697 26 H 2.3121772 * 27 H 5.3439101 28 H 5.7347652 29 H 4.7651877 30 H 3.2481476 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 80.26% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 80.26% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 1.00E-04 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8342858444 -146.8342858444 0.032902428 0.014936900 0 0 2 1 -146.8493474906 -0.0150616462 0.027577299 0.004001045 0 0 3 2 -146.8529428350 -0.0035953444 0.008630283 0.001586657 0 0 4 3 -146.8531613261 -0.0002184911 0.007441977 0.000883991 0 0 5 4 -146.8532500576 -0.0000887316 0.003625600 0.000450716 0 0 6 5 -146.8532633045 -0.0000132469 0.009826369 0.000410007 0 0 7 6 -146.8532860572 -0.0000227528 0.008223054 0.000319022 0 0 8 7 -146.8533001398 -0.0000140826 0.014689115 0.000310560 0 0 9 8 -146.8533195963 -0.0000194565 0.012452189 0.000344027 0 0 10 9 -146.8533332769 -0.0000136805 0.009488123 0.000322484 0 0 11 10 -146.8533427881 -0.0000095113 0.005105212 0.000235627 0 0 12 11 -146.8533482690 -0.0000054809 0.004136912 0.000171494 0 0 13 12 -146.8533522498 -0.0000039808 0.004057756 0.000156182 0 0 14 13 -146.8533554143 -0.0000031645 0.004708915 0.000170775 0 0 15 14 -146.8533583883 -0.0000029740 0.005283868 0.000176813 0 0 16 15 -146.8533611289 -0.0000027406 0.004702345 0.000126111 0 0 17 16 -146.8533631828 -0.0000020539 0.002552703 0.000080732 0 0 18 17 -146.8533642189 -0.0000010361 0.000887109 0.000044218 0 0 19 18 -146.8533645955 -0.0000003766 0.000431593 0.000028045 0 0 20 19 -146.8533647402 -0.0000001448 0.000393789 0.000019716 0 0 21 20 -146.8533648206 -0.0000000804 0.000370048 0.000016949 0 0 22 21 -146.8533648718 -0.0000000511 0.000298854 0.000012001 0 0 23 22 -146.8533649022 -0.0000000305 0.000183778 0.000008775 0 0 24 23 -146.8533649163 -0.0000000141 0.000076304 0.000004254 0 0 25 24 -146.8533649206 -0.0000000043 0.000030409 0.000002045 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-PM6 ENERGY IS -146.8533649206 AFTER 25 ITERATIONS HEAT OF FORMATION IS -171.06931 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.311 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 81.07% NSERCH= 4 ENERGY= -146.8533649 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0030977 -0.0020807 0.0005656 2 C 6.0 -0.0033053 0.0021386 -0.0019970 3 C 6.0 0.0006315 -0.0053044 0.0074861 4 C 6.0 -0.0025751 -0.0010777 -0.0056304 5 C 6.0 0.0017996 -0.0015432 -0.0069362 6 C 6.0 0.0017106 0.0003885 0.0110312 7 C 6.0 -0.0001181 0.0017720 -0.0068652 8 C 6.0 -0.0023441 -0.0016154 0.0075656 9 C 6.0 -0.0005081 -0.0004125 -0.0048179 10 C 6.0 0.0023455 0.0006382 0.0044000 11 O 8.0 -0.0027160 0.0017207 -0.0037595 12 C 6.0 -0.0011500 -0.0010377 -0.0038348 13 O 8.0 0.0030443 0.0035379 0.0018606 14 C 6.0 -0.0004866 -0.0005241 0.0009003 15 C 6.0 -0.0013385 -0.0006605 0.0013088 16 C 6.0 0.0013829 0.0008370 -0.0016242 17 C 6.0 0.0010360 0.0013027 0.0018312 18 C 6.0 0.0003140 0.0007051 0.0003391 19 O 8.0 0.0005874 -0.0005635 -0.0021122 20 O 8.0 -0.0017469 0.0029218 0.0006923 21 O 8.0 -0.0010094 0.0007561 0.0002252 22 O 8.0 -0.0012795 0.0021944 -0.0003915 23 H 1.0 -0.0001876 -0.0010045 -0.0018602 24 H 1.0 -0.0014387 0.0007008 0.0021651 25 H 1.0 -0.0024072 -0.0003886 -0.0001322 26 H 1.0 0.0014796 -0.0006149 -0.0000917 27 H 1.0 0.0005428 0.0007588 -0.0005561 28 H 1.0 0.0011264 0.0014373 0.0000427 29 H 1.0 0.0001560 -0.0009367 0.0001514 30 H 1.0 0.0037869 -0.0007825 0.0000487 31 H 1.0 -0.0004300 -0.0032631 -0.0000049 MAXIMUM GRADIENT = 0.0110312 RMS GRADIENT = 0.0026679 NSERCH: 4 E= -146.8533649206 GRAD. MAX= 0.0110312 R.M.S.= 0.0026679 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0118445527 PREDICTED ENERGY CHANGE WAS -0.0124375658 RATIO= 0.952 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH =3051.959313 TRIM/QA LAMBDA FOR NON-TS MODES = -0.04301276 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.4177004890 1.1018098608 0.1026047141 C 6.0 -4.3325437633 0.3290369833 0.0313059977 C 6.0 -4.5106915045 -1.0673889227 -0.0007647934 C 6.0 -3.3574679234 -1.8544281371 0.0128535222 C 6.0 -2.0525191820 -1.2952466895 0.0667769329 C 6.0 -1.9522227746 0.1162032349 -0.1281927420 C 6.0 -3.0645039927 0.9476228635 0.1269894211 C 6.0 -0.8598024191 -2.1239585098 -0.0922047827 C 6.0 0.4039061510 -1.3317250063 0.0134397963 C 6.0 0.4655575985 0.0351135001 -0.0496284736 O 8.0 -0.7345506244 0.7730144161 0.0237183212 C 6.0 1.6611504981 0.8893506954 0.0045659298 O 8.0 -3.4278980712 -3.2150301878 -0.0373561099 C 6.0 2.9279068872 0.2535436089 -0.0110562129 C 6.0 4.0839140725 1.0239030199 -0.0284842202 C 6.0 4.0225311928 2.4385973359 0.0089927353 C 6.0 2.7717560548 3.0671514138 -0.0362193108 C 6.0 1.6020478125 2.3006517594 -0.0037060194 O 8.0 -0.7849048833 -3.3313947293 -0.0260722489 O 8.0 1.5442993130 -2.0939133369 -0.0250211215 O 8.0 5.1456562289 3.2224253152 -0.0120232592 O 8.0 5.3538418426 0.4751333550 -0.0075771580 H 1.0 -5.5013004414 -1.4993929632 0.0819935707 H 1.0 -2.9676946197 2.0296311437 0.0747144412 H 1.0 -4.3576177634 -3.5493452719 -0.0053205385 H 1.0 3.0254568843 -0.8308156880 -0.0143287423 H 1.0 2.7305609843 4.1570016014 -0.0050451996 H 1.0 0.6368180807 2.8057263615 -0.0164927025 H 1.0 1.2829722824 -3.0710923264 -0.0267542948 H 1.0 5.9647561957 2.6573246074 -0.0097316170 H 1.0 5.3071763728 -0.5097793074 -0.0122058353 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.3341014 * 2.3534600 * 3.6044357 4.1317804 2 C 1.3341014 * 0.0000000 1.4081088 * 2.3913664 * 2.7996549 * 3 C 2.3534600 * 1.4081088 * 0.0000000 1.3962596 * 2.4696340 * 4 C 3.6044357 2.3913664 * 1.3962596 * 0.0000000 1.4207332 * 5 C 4.1317804 2.7996549 * 2.4696340 * 1.4207332 * 0.0000000 6 C 3.6102941 2.3951338 * 2.8218594 * 2.4244579 * 1.4283779 * 7 C 2.3583685 * 1.4141176 * 2.4835563 * 2.8196356 * 2.4613416 * 8 C 5.5873041 4.2535132 3.8018011 2.5143621 * 1.4610311 * 9 C 6.3103998 5.0192039 4.9217218 3.7975194 2.4572751 * 10 C 5.9811154 4.8077768 5.0971516 4.2649497 2.8502840 * 11 O 4.6953405 3.6252901 4.2008242 3.7125823 2.4528757 * 12 C 7.0827171 6.0198868 6.4746036 5.7196960 4.3090229 13 O 4.7554191 3.6583480 2.4054404 * 1.3633486 * 2.3639119 * 14 C 8.3893764 7.2609667 7.5549795 6.6294836 5.2162681 15 C 9.5028382 8.4453050 8.8454234 7.9787634 6.5607426 16 C 9.5348696 8.6173093 9.2253956 8.5378258 7.1310004 17 C 8.4231252 7.6139941 8.3743491 7.8607722 6.5049794 18 C 7.1221759 6.2536284 6.9792040 6.4700664 5.1275056 19 O 6.4134746 5.0978225 4.3597992 2.9666523 * 2.4002845 * 20 O 7.6614866 6.3569761 6.1414375 4.9077601 3.6855663 21 O 10.7747229 9.9100882 10.5663468 9.9034428 8.4987822 22 O 10.7903192 9.6875653 9.9844098 9.0174382 7.6153764 23 H 2.6026275 * 2.1706491 * 1.0838738 * 2.1741316 * 3.4548516 24 H 2.6199540 * 2.1809901 * 3.4609348 3.9040577 3.4485391 25 H 4.7716525 3.8786362 2.4866764 * 1.9680889 * 3.2248470 26 H 8.6623104 7.4489942 7.5398729 6.4645379 5.0998152 27 H 8.7028702 8.0338088 8.9291664 8.5557994 7.2532769 28 H 6.2908434 5.5525519 6.4419038 6.1377701 4.9048393 29 H 7.8948630 6.5649273 6.1304195 4.7974499 3.7799311 30 H 11.4888018 10.5573194 11.1179394 10.3566542 8.9389808 31 H 10.8458925 9.6762446 9.8336966 8.7683960 7.4019130 6 C 7 C 8 C 9 C 10 C 1 O 3.6102941 2.3583685 * 5.5873041 6.3103998 5.9811154 2 C 2.3951338 * 1.4141176 * 4.2535132 5.0192039 4.8077768 3 C 2.8218594 * 2.4835563 * 3.8018011 4.9217218 5.0971516 4 C 2.4244579 * 2.8196356 * 2.5143621 * 3.7975194 4.2649497 5 C 1.4283779 * 2.4613416 * 1.4610311 * 2.4572751 * 2.8502840 * 6 C 0.0000000 1.4119299 * 2.4925894 * 2.7690972 * 2.4204152 * 7 C 1.4119299 * 0.0000000 3.7872638 4.1518898 3.6503701 8 C 2.4925894 * 3.7872638 0.0000000 1.4952438 * 2.5337687 * 9 C 2.7690972 * 4.1518898 1.4952438 * 0.0000000 1.3696810 * 10 C 2.4204152 * 3.6503701 2.5337687 * 1.3696810 * 0.0000000 11 O 1.3918345 * 2.3387680 * 2.9019956 * 2.3929307 * 1.4107222 * 12 C 3.6975462 4.7275991 3.9299619 2.5522381 * 1.4704083 * 13 O 3.6445830 4.1817156 2.7907994 * 4.2699113 5.0717435 14 C 4.8834669 6.0340526 4.4727892 2.9806470 * 2.4723195 * 15 C 6.1048185 7.1505155 5.8611795 4.3695766 3.7510872 16 C 6.4117095 7.2431344 6.6831384 5.2258777 4.2932776 17 C 5.5706849 6.2113581 6.3355326 4.9959276 3.8094599 18 C 4.1737455 4.8605014 5.0641598 3.8249181 2.5350311 * 19 O 3.6412898 4.8507723 1.2115632 * 2.3266955 * 3.5913213 20 O 4.1377441 5.5240490 2.4052280 * 1.3721905 * 2.3868482 * 21 O 7.7486771 8.5206092 8.0408820 6.5745819 5.6624813 22 O 7.3158704 8.4326687 6.7358604 5.2694442 4.9082287 23 H 3.9051609 3.4536775 4.6865692 5.9079842 6.1624207 24 H 2.1756748 * 1.0875875 * 4.6608345 4.7613193 3.9725033 25 H 4.3860311 4.6810652 3.7780932 5.2526471 6.0094366 26 H 5.0682447 6.3458993 4.0955492 2.6691215 * 2.7026216 * 27 H 6.1864110 6.6257319 7.2352447 5.9615253 4.7034232 28 H 3.7348553 4.1440223 5.1524167 4.1441100 2.7760987 * 29 H 4.5426457 5.9223525 2.3436787 * 1.9493003 * 3.2120406 30 H 8.3156411 9.1907188 8.3331909 6.8436910 6.0925174 31 H 7.2872617 8.4987310 6.3752335 4.9717513 4.8723281 11 O 12 C 13 O 14 C 15 C 1 O 4.6953405 7.0827171 4.7554191 8.3893764 9.5028382 2 C 3.6252901 6.0198868 3.6583480 7.2609667 8.4453050 3 C 4.2008242 6.4746036 2.4054404 * 7.5549795 8.8454234 4 C 3.7125823 5.7196960 1.3633486 * 6.6294836 7.9787634 5 C 2.4528757 * 4.3090229 2.3639119 * 5.2162681 6.5607426 6 C 1.3918345 * 3.6975462 3.6445830 4.8834669 6.1048185 7 C 2.3387680 * 4.7275991 4.1817156 6.0340526 7.1505155 8 C 2.9019956 * 3.9299619 2.7907994 * 4.4727892 5.8611795 9 C 2.3929307 * 2.5522381 * 4.2699113 2.9806470 * 4.3695766 10 C 1.4107222 * 1.4704083 * 5.0717435 2.4723195 * 3.7510872 11 O 0.0000000 2.3986006 * 4.8127279 3.6992775 4.8252743 12 C 2.3986006 * 0.0000000 6.5380513 1.4174507 * 2.4267221 * 13 O 4.8127279 6.5380513 0.0000000 7.2407149 8.6253090 14 C 3.6992775 1.4174507 * 7.2407149 0.0000000 1.3892840 * 15 C 4.8252743 2.4267221 * 8.6253090 1.3892840 * 0.0000000 16 C 5.0402590 2.8242350 * 9.3527829 2.4439853 * 1.4165212 * 17 C 4.1905660 2.4449794 * 8.8261837 2.8180499 * 2.4283086 * 18 C 2.7917952 * 1.4125623 * 7.4648667 2.4389769 * 2.7911219 * 19 O 4.1050200 4.8784032 2.6455776 * 5.1611026 6.5325357 20 O 3.6626230 2.9856982 * 5.0970385 2.7249072 * 4.0212478 21 O 6.3700647 4.1934822 10.7213483 3.7057620 2.4415298 * 22 O 6.0957555 3.7158704 9.5256050 2.4360366 * 1.3835830 * 23 H 5.2810165 7.5506817 2.6938175 * 8.6100512 9.9123945 24 H 2.5629316 * 4.7677424 5.2660060 6.1579185 7.1237156 25 H 5.6400578 7.4784819 0.9885199 * 8.2183250 9.6007602 26 H 4.0879549 2.1956004 * 6.8797383 1.0887432 * 2.1355359 * 27 H 4.8434693 3.4382079 9.6059625 3.9084480 3.4129783 28 H 2.4523839 * 2.1730614 * 7.2644244 3.4296872 3.8804006 29 H 4.3416705 3.9785812 4.7130807 3.7093477 4.9612765 30 H 6.9593430 4.6526292 11.0773313 3.8730632 2.4911814 * 31 H 6.1765132 3.9052978 9.1444267 2.4987170 * 1.9618402 * 16 C 17 C 18 C 19 O 20 O 1 O 9.5348696 8.4231252 7.1221759 6.4134746 7.6614866 2 C 8.6173093 7.6139941 6.2536284 5.0978225 6.3569761 3 C 9.2253956 8.3743491 6.9792040 4.3597992 6.1414375 4 C 8.5378258 7.8607722 6.4700664 2.9666523 * 4.9077601 5 C 7.1310004 6.5049794 5.1275056 2.4002845 * 3.6855663 6 C 6.4117095 5.5706849 4.1737455 3.6412898 4.1377441 7 C 7.2431344 6.2113581 4.8605014 4.8507723 5.5240490 8 C 6.6831384 6.3355326 5.0641598 1.2115632 * 2.4052280 * 9 C 5.2258777 4.9959276 3.8249181 2.3266955 * 1.3721905 * 10 C 4.2932776 3.8094599 2.5350311 * 3.5913213 2.3868482 * 11 O 5.0402590 4.1905660 2.7917952 * 4.1050200 3.6626230 12 C 2.8242350 * 2.4449794 * 1.4125623 * 4.8784032 2.9856982 * 13 O 9.3527829 8.8261837 7.4648667 2.6455776 * 5.0970385 14 C 2.4439853 * 2.8180499 * 2.4389769 * 5.1611026 2.7249072 * 15 C 1.4165212 * 2.4283086 * 2.7911219 * 6.5325357 4.0212478 16 C 0.0000000 1.4005580 * 2.4244443 * 7.5103582 5.1658923 17 C 1.4005580 * 0.0000000 1.3988553 * 7.3206101 5.3050320 18 C 2.4244443 * 1.3988553 * 0.0000000 6.1170247 4.3949962 19 O 7.5103582 7.3206101 6.1170247 0.0000000 2.6375279 * 20 O 5.1658923 5.3050320 4.3949962 2.6375279 * 0.0000000 21 O 1.3697583 * 2.3790959 * 3.6615429 8.8387957 6.4213236 22 O 2.3723097 * 3.6587628 4.1723484 7.2231717 4.5948797 23 H 10.3061373 9.4504373 8.0563789 5.0608592 7.0714484 24 H 7.0024874 5.8335280 4.5784438 5.7892424 6.1132361 25 H 10.2996387 9.7266106 8.3510527 3.5794148 6.0787577 26 H 3.4181519 3.9062758 3.4398103 4.5576189 1.9466273 * 27 H 2.1499529 * 1.0910739 * 2.1724591 * 8.2725463 6.3625116 28 H 3.4056551 2.1509747 * 1.0894642 * 6.2996542 4.9829774 29 H 6.1533033 6.3162175 5.3812615 2.0841962 * 1.0115204 * 30 H 1.9545921 * 3.2193026 4.3772681 9.0234667 6.4896021 31 H 3.2161604 4.3844459 4.6504379 6.7138037 4.0827550 21 O 22 O 23 H 24 H 25 H 1 O 10.7747229 10.7903192 2.6026275 * 2.6199540 * 4.7716525 2 C 9.9100882 9.6875653 2.1706491 * 2.1809901 * 3.8786362 3 C 10.5663468 9.9844098 1.0838738 * 3.4609348 2.4866764 * 4 C 9.9034428 9.0174382 2.1741316 * 3.9040577 1.9680889 * 5 C 8.4987822 7.6153764 3.4548516 3.4485391 3.2248470 6 C 7.7486771 7.3158704 3.9051609 2.1756748 * 4.3860311 7 C 8.5206092 8.4326687 3.4536775 1.0875875 * 4.6810652 8 C 8.0408820 6.7358604 4.6865692 4.6608345 3.7780932 9 C 6.5745819 5.2694442 5.9079842 4.7613193 5.2526471 10 C 5.6624813 4.9082287 6.1624207 3.9725033 6.0094366 11 O 6.3700647 6.0957555 5.2810165 2.5629316 * 5.6400578 12 C 4.1934822 3.7158704 7.5506817 4.7677424 7.4784819 13 O 10.7213483 9.5256050 2.6938175 * 5.2660060 0.9885199 * 14 C 3.7057620 2.4360366 * 8.6100512 6.1579185 8.2183250 15 C 2.4415298 * 1.3835830 * 9.9123945 7.1237156 9.6007602 16 C 1.3697583 * 2.3723097 * 10.3061373 7.0024874 10.2996387 17 C 2.3790959 * 3.6587628 9.4504373 5.8335280 9.7266106 18 C 3.6615429 4.1723484 8.0563789 4.5784438 8.3510527 19 O 8.8387957 7.2231717 5.0608592 5.7892424 3.5794148 20 O 6.4213236 4.5948797 7.0714484 6.1132361 6.0787577 21 O 0.0000000 2.7551723 * 11.6474072 8.2010209 11.6691533 22 O 2.7551723 * 0.0000000 11.0336255 8.4658847 10.5123204 23 H 11.6474072 11.0336255 0.0000000 4.3443322 2.3490292 * 24 H 8.2010209 8.4658847 4.3443322 0.0000000 5.7500669 25 H 11.6691533 10.5123204 2.3490292 * 5.7500669 0.0000000 26 H 4.5742773 2.6696301 * 8.5534709 6.6413816 7.8676728 27 H 2.5896267 * 4.5208144 9.9882890 6.0829420 10.4704374 28 H 4.5280547 5.2613740 7.4980165 3.6882454 8.0827872 29 H 7.3843692 5.3988946 6.9647987 6.6404702 5.6608693 30 H 0.9951225 * 2.2660935 * 12.1966048 8.9548762 12.0446741 31 H 3.7356981 0.9860284 * 10.8540951 8.6561915 10.1314981 26 H 27 H 28 H 29 H 30 H 1 O 8.6623104 8.7028702 6.2908434 7.8948630 11.4888018 2 C 7.4489942 8.0338088 5.5525519 6.5649273 10.5573194 3 C 7.5398729 8.9291664 6.4419038 6.1304195 11.1179394 4 C 6.4645379 8.5557994 6.1377701 4.7974499 10.3566542 5 C 5.0998152 7.2532769 4.9048393 3.7799311 8.9389808 6 C 5.0682447 6.1864110 3.7348553 4.5426457 8.3156411 7 C 6.3458993 6.6257319 4.1440223 5.9223525 9.1907188 8 C 4.0955492 7.2352447 5.1524167 2.3436787 * 8.3331909 9 C 2.6691215 * 5.9615253 4.1441100 1.9493003 * 6.8436910 10 C 2.7026216 * 4.7034232 2.7760987 * 3.2120406 6.0925174 11 O 4.0879549 4.8434693 2.4523839 * 4.3416705 6.9593430 12 C 2.1956004 * 3.4382079 2.1730614 * 3.9785812 4.6526292 13 O 6.8797383 9.6059625 7.2644244 4.7130807 11.0773313 14 C 1.0887432 * 3.9084480 3.4296872 3.7093477 3.8730632 15 C 2.1355359 * 3.4129783 3.8804006 4.9612765 2.4911814 * 16 C 3.4181519 2.1499529 * 3.4056551 6.1533033 1.9545921 * 17 C 3.9062758 1.0910739 * 2.1509747 * 6.3162175 3.2193026 18 C 3.4398103 2.1724591 * 1.0894642 * 5.3812615 4.3772681 19 O 4.5576189 8.2725463 6.2996542 2.0841962 * 9.0234667 20 O 1.9466273 * 6.3625116 4.9829774 1.0115204 * 6.4896021 21 O 4.5742773 2.5896267 * 4.5280547 7.3843692 0.9951225 * 22 O 2.6696301 * 4.5208144 5.2613740 5.3988946 2.2660935 * 23 H 8.5534709 9.9882890 7.4980165 6.9647987 12.1966048 24 H 6.6413816 6.0829420 3.6882454 6.6404702 8.9548762 25 H 7.8676728 10.4704374 8.0827872 5.6608693 12.0446741 26 H 0.0000000 4.9965359 4.3508664 2.8381766 * 4.5614279 27 H 4.9965359 0.0000000 2.4919541 * 7.3716569 3.5649785 28 H 4.3508664 2.4919541 * 0.0000000 5.9122431 5.3300088 29 H 2.8381766 * 7.3716569 5.9122431 0.0000000 7.3982532 30 H 4.5614279 3.5649785 5.3300088 7.3982532 0.0000000 31 H 2.3041946 * 5.3308388 5.7275512 4.7701944 3.2346506 31 H 1 O 10.8458925 2 C 9.6762446 3 C 9.8336966 4 C 8.7683960 5 C 7.4019130 6 C 7.2872617 7 C 8.4987310 8 C 6.3752335 9 C 4.9717513 10 C 4.8723281 11 O 6.1765132 12 C 3.9052978 13 O 9.1444267 14 C 2.4987170 * 15 C 1.9618402 * 16 C 3.2161604 17 C 4.3844459 18 C 4.6504379 19 O 6.7138037 20 O 4.0827550 21 O 3.7356981 22 O 0.9860284 * 23 H 10.8540951 24 H 8.6561915 25 H 10.1314981 26 H 2.3041946 * 27 H 5.3308388 28 H 5.7275512 29 H 4.7701944 30 H 3.2346506 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 81.18% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 80.70% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.7560304741 -146.7560304741 0.092126036 0.036200401 0 0 2 1 -146.8170189052 -0.0609884311 0.074762859 0.011701116 0 0 3 2 -146.8331679179 -0.0161490127 0.016252430 0.004291309 0 0 4 3 -146.8340522835 -0.0008843656 0.015619247 0.002128795 0 0 5 4 -146.8343993731 -0.0003470896 0.004637862 0.000923148 0 0 6 5 -146.8344344145 -0.0000350414 0.012999878 0.000834759 0 0 7 6 -146.8344856225 -0.0000512080 0.011073394 0.000651139 0 0 8 7 -146.8345140424 -0.0000284200 0.026709039 0.000650836 0 0 9 8 -146.8345676624 -0.0000536199 0.026240756 0.000587034 0 0 10 9 -146.8346111055 -0.0000434432 0.022407266 0.000440262 0 0 11 10 -146.8346443927 -0.0000332872 0.011048738 0.000319499 0 0 12 11 -146.8346600882 -0.0000156955 0.005208185 0.000235866 0 0 13 12 -146.8346675647 -0.0000074765 0.003297691 0.000133729 0 0 14 13 -146.8346717474 -0.0000041827 0.004050098 0.000141740 0 0 15 14 -146.8346753714 -0.0000036240 0.005557088 0.000127298 0 0 16 15 -146.8346788578 -0.0000034865 0.006306619 0.000090750 0 0 17 16 -146.8346817359 -0.0000028781 0.004566923 0.000077386 0 0 18 17 -146.8346833063 -0.0000015704 0.001829371 0.000066755 0 0 19 18 -146.8346838957 -0.0000005894 0.000539928 0.000035230 0 0 20 19 -146.8346841590 -0.0000002633 0.000629423 0.000028022 0 0 21 20 -146.8346843410 -0.0000001819 0.000708789 0.000025036 0 0 22 21 -146.8346844836 -0.0000001426 0.000716552 0.000021934 0 0 23 22 -146.8346845962 -0.0000001126 0.000549305 0.000019951 0 0 24 23 -146.8346846690 -0.0000000729 0.000327764 0.000015155 0 0 25 24 -146.8346847050 -0.0000000359 0.000142296 0.000008738 0 0 26 25 -146.8346847185 -0.0000000135 0.000086821 0.000005155 0 0 27 26 -146.8346847228 -0.0000000043 0.000050754 0.000002601 0 0 28 27 -146.8346847241 -0.0000000012 0.000015835 0.000001277 0 0 29 28 -146.8346847244 -0.0000000003 0.000009846 0.000000810 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-PM6 ENERGY IS -146.8346847244 AFTER 29 ITERATIONS HEAT OF FORMATION IS -159.34697 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.241 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.18 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 82.11% NSERCH= 5 ENERGY= -146.8346847 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0160983 0.0109293 0.0030116 2 C 6.0 0.0167312 -0.0166596 -0.0149493 3 C 6.0 0.0001644 0.0017402 -0.0048917 4 C 6.0 -0.0004390 0.0086722 -0.0037954 5 C 6.0 -0.0013953 -0.0016359 0.0478191 6 C 6.0 -0.0037293 0.0015249 -0.0599080 7 C 6.0 -0.0052883 0.0023225 0.0392325 8 C 6.0 0.0051635 -0.0098559 -0.0361726 9 C 6.0 -0.0046310 0.0040470 0.0184988 10 C 6.0 -0.0063388 -0.0050263 -0.0112862 11 O 8.0 0.0050266 0.0005148 0.0155891 12 C 6.0 0.0051272 0.0055167 0.0058530 13 O 8.0 -0.0048646 -0.0096591 -0.0020815 14 C 6.0 0.0028101 -0.0022602 0.0001086 15 C 6.0 -0.0037140 0.0046287 -0.0057976 16 C 6.0 -0.0035547 -0.0035516 0.0084490 17 C 6.0 0.0017272 -0.0030203 -0.0095386 18 C 6.0 0.0004832 0.0025014 0.0033510 19 O 8.0 -0.0002436 0.0082820 0.0100219 20 O 8.0 0.0020232 -0.0056876 -0.0020396 21 O 8.0 0.0053581 -0.0004657 -0.0013700 22 O 8.0 0.0025967 -0.0050333 0.0012397 23 H 1.0 0.0003971 -0.0008162 0.0042813 24 H 1.0 -0.0004377 0.0006787 -0.0068956 25 H 1.0 0.0037123 0.0013883 0.0003045 26 H 1.0 0.0011750 0.0026359 -0.0000507 27 H 1.0 0.0003263 0.0001821 0.0024103 28 H 1.0 0.0013053 0.0009192 -0.0007827 29 H 1.0 0.0001368 0.0037972 -0.0004141 30 H 1.0 -0.0023150 0.0010669 -0.0001917 31 H 1.0 -0.0012146 0.0023235 -0.0000050 MAXIMUM GRADIENT = 0.0599080 RMS GRADIENT = 0.0113319 NSERCH: 5 E= -146.8346847244 GRAD. MAX= 0.0599080 R.M.S.= 0.0113319 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0186801963 PREDICTED ENERGY CHANGE WAS -0.0109542181 RATIO= -1.705 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 464.668563 TRIM/QA LAMBDA FOR NON-TS MODES = -0.16620244 TRIM/QA STEP HAS LENGTH = 0.250000 RADIUS OF STEP TAKEN= 0.25000 CURRENT TRUST RADIUS= 0.25000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.4108411025 1.0960238149 0.0990793238 C 6.0 -4.3349819349 0.3388807904 0.0519187627 C 6.0 -4.5105514489 -1.0602205554 -0.0005428857 C 6.0 -3.3574777942 -1.8565449423 0.0233669538 C 6.0 -2.0543588841 -1.2951696072 0.0024898020 C 6.0 -1.9469436301 0.1133732729 -0.0527341157 C 6.0 -3.0607628651 0.9460360544 0.0768612757 C 6.0 -0.8609584867 -2.1189979024 -0.0449209921 C 6.0 0.4075703462 -1.3321878485 -0.0098130746 C 6.0 0.4673079078 0.0365603416 -0.0375065547 O 8.0 -0.7345319502 0.7734622283 0.0038594232 C 6.0 1.6580761408 0.8866187689 -0.0008430178 O 8.0 -3.4264274587 -3.2110051037 -0.0363643058 C 6.0 2.9255118123 0.2541736847 -0.0113245445 C 6.0 4.0854794778 1.0204549724 -0.0216978217 C 6.0 4.0212758894 2.4386761530 -0.0015221595 C 6.0 2.7682031085 3.0672027553 -0.0245323397 C 6.0 1.6005204974 2.2974443357 -0.0080562844 O 8.0 -0.7835951625 -3.3332210052 -0.0390167712 O 8.0 1.5451830759 -2.0923678922 -0.0224929159 O 8.0 5.1414111931 3.2223543912 -0.0101178906 O 8.0 5.3544080494 0.4779806035 -0.0088666278 H 1.0 -5.5009944966 -1.4964392234 0.0789092381 H 1.0 -2.9647471806 2.0271219695 0.0843680439 H 1.0 -4.3567882407 -3.5515324125 -0.0053204907 H 1.0 3.0165456075 -0.8339006918 -0.0143049828 H 1.0 2.7294898919 4.1566506111 -0.0078522687 H 1.0 0.6330041839 2.8006041614 -0.0155918628 H 1.0 1.2827011167 -3.0731676832 -0.0260708169 H 1.0 5.9632546202 2.6585865925 -0.0094344948 H 1.0 5.3129077171 -0.5077206341 -0.0121556047 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.3164204 * 2.3387680 * 3.5971788 4.1222698 2 C 1.3164204 * 0.0000000 1.4110498 * 2.4033776 * 2.8060302 * 3 C 2.3387680 * 1.4110498 * 0.0000000 1.4015288 * 2.4674060 * 4 C 3.5971788 2.4033776 * 1.4015288 * 0.0000000 1.4190479 * 5 C 4.1222698 2.8060302 * 2.4674060 * 1.4190479 * 0.0000000 6 C 3.6037807 2.4009441 * 2.8199524 * 2.4240412 * 1.4137117 * 7 C 2.3549645 * 1.4116989 * 2.4764781 * 2.8187518 * 2.4579225 * 8 C 5.5730183 4.2566870 3.8003299 2.5112056 * 1.4509119 * 9 C 6.3057102 5.0287258 4.9256445 3.8015311 2.4622383 * 10 C 5.9744250 4.8126274 5.0973894 4.2680837 2.8520007 * 11 O 4.6883878 3.6269010 4.1977059 3.7144533 2.4538098 * 12 C 7.0727241 6.0182677 6.4685508 5.7167573 4.3060870 13 O 4.7441270 3.6653724 2.4088342 * 1.3575287 * 2.3568003 * 14 C 8.3794797 7.2612633 7.5513433 6.6281442 5.2153396 15 C 9.4973892 8.4483213 8.8442866 7.9797727 6.5620361 16 C 9.5277315 8.6162081 9.2214075 8.5378891 7.1312662 17 C 8.4141304 7.6095219 8.3675843 7.8593608 6.5029322 18 C 7.1143574 6.2505806 6.9727448 6.4682580 5.1249517 19 O 6.4069248 5.1093002 4.3655715 2.9680525 * 2.4021275 * 20 O 7.6529010 6.3633991 6.1431043 4.9085435 3.6868485 21 O 10.7649075 9.9055689 10.5593997 9.9008815 8.4963103 22 O 10.7835161 9.6905790 9.9841654 9.0193128 7.6180062 23 H 2.5941085 * 2.1745605 * 1.0851621 * 2.1742642 * 3.4533529 24 H 2.6173528 * 2.1745700 * 3.4537522 3.9039502 3.4457412 25 H 4.7667290 3.8908954 2.4960570 * 1.9678483 * 3.2237269 26 H 8.6462889 7.4447807 7.5305113 6.4556483 5.0918684 27 H 8.6973478 8.0302989 8.9237883 8.5563235 7.2531138 28 H 6.2806695 5.5448648 6.4313574 6.1330663 4.8987355 29 H 7.8867818 6.5731667 6.1330566 4.7972779 3.7812779 30 H 11.4814386 10.5564424 11.1144149 10.3568114 8.9394886 31 H 10.8435768 9.6851750 9.8389909 8.7747464 7.4092447 6 C 7 C 8 C 9 C 10 C 1 O 3.6037807 2.3549645 * 5.5730183 6.3057102 5.9744250 2 C 2.4009441 * 1.4116989 * 4.2566870 5.0287258 4.8126274 3 C 2.8199524 * 2.4764781 * 3.8003299 4.9256445 5.0973894 4 C 2.4240412 * 2.8187518 * 2.5112056 * 3.8015311 4.2680837 5 C 1.4137117 * 2.4579225 * 1.4509119 * 2.4622383 * 2.8520007 * 6 C 0.0000000 1.3966802 * 2.4825201 * 2.7631911 * 2.4155212 * 7 C 1.3966802 * 0.0000000 3.7747057 4.1505604 3.6452036 8 C 2.4825201 * 3.7747057 0.0000000 1.4931403 * 2.5319514 * 9 C 2.7631911 * 4.1505604 1.4931403 * 0.0000000 1.3703310 * 10 C 2.4155212 * 3.6452036 2.5319514 * 1.3703310 * 0.0000000 11 O 1.3816158 * 2.3337655 * 2.8956327 * 2.3954847 * 1.4103739 * 12 C 3.6873797 4.7198527 3.9218886 2.5469488 * 1.4635138 * 13 O 3.6387679 4.1746283 2.7882224 * 4.2696836 5.0702917 14 C 4.8746653 6.0267682 4.4688286 2.9759997 * 2.4679561 * 15 C 6.1003188 7.1473094 5.8586647 4.3660148 3.7495952 16 C 6.4054118 7.2380516 6.6791084 5.2228682 4.2897720 17 C 5.5640374 6.2037467 6.3299216 4.9927389 3.8051387 18 C 4.1661330 4.8539755 5.0562041 3.8206495 2.5291569 * 19 O 3.6376613 4.8488103 1.2166995 * 2.3289186 * 3.5944662 20 O 4.1305154 5.5187415 2.4063934 * 1.3682826 * 2.3862891 * 21 O 7.7403071 8.5126288 8.0349049 6.5691022 5.6566134 22 O 7.3105813 8.4286136 6.7361991 5.2676289 4.9070785 23 H 3.9038576 3.4525961 4.6832518 5.9115132 6.1631383 24 H 2.1719013 * 1.0853673 * 4.6511238 4.7609199 3.9694069 25 H 4.3864716 4.6812987 3.7781674 5.2559132 6.0122666 26 H 5.0532198 6.3332586 4.0850276 2.6561367 * 2.6938548 * 27 H 6.1821628 6.6213480 7.2302460 5.9597535 4.7003713 28 H 3.7254154 4.1342334 5.1415240 4.1389399 2.7690926 * 29 H 4.5371091 5.9186378 2.3465020 * 1.9486223 * 3.2148725 30 H 8.3097065 9.1854868 8.3304536 6.8404611 6.0894368 31 H 7.2864838 8.4993936 6.3807454 4.9741418 4.8761380 11 O 12 C 13 O 14 C 15 C 1 O 4.6883878 7.0727241 4.7441270 8.3794797 9.4973892 2 C 3.6269010 6.0182677 3.6653724 7.2612633 8.4483213 3 C 4.1977059 6.4685508 2.4088342 * 7.5513433 8.8442866 4 C 3.7144533 5.7167573 1.3575287 * 6.6281442 7.9797727 5 C 2.4538098 * 4.3060870 2.3568003 * 5.2153396 6.5620361 6 C 1.3816158 * 3.6873797 3.6387679 4.8746653 6.1003188 7 C 2.3337655 * 4.7198527 4.1746283 6.0267682 7.1473094 8 C 2.8956327 * 3.9218886 2.7882224 * 4.4688286 5.8586647 9 C 2.3954847 * 2.5469488 * 4.2696836 2.9759997 * 4.3660148 10 C 1.4103739 * 1.4635138 * 5.0702917 2.4679561 * 3.7495952 11 O 0.0000000 2.3952870 * 4.8087316 3.6967298 4.8264033 12 C 2.3952870 * 0.0000000 6.5302343 1.4165062 * 2.4311796 * 13 O 4.8087316 6.5302343 0.0000000 7.2356910 8.6217293 14 C 3.6967298 1.4165062 * 7.2356910 0.0000000 1.3902588 * 15 C 4.8264033 2.4311796 * 8.6217293 1.3902588 * 0.0000000 16 C 5.0389160 2.8272948 * 9.3481762 2.4439407 * 1.4198171 * 17 C 4.1870281 2.4470165 * 8.8198346 2.8174551 * 2.4340094 * 18 C 2.7883926 * 1.4120175 * 7.4574810 2.4352757 * 2.7939057 * 19 O 4.1072001 4.8754757 2.6456580 * 5.1601979 6.5316677 20 O 3.6620728 2.9812036 * 5.0959251 2.7224418 * 4.0178069 21 O 6.3658445 4.1939683 10.7143204 3.7040934 2.4420252 * 22 O 6.0961186 3.7188599 9.5243081 2.4391869 * 1.3800807 * 23 H 5.2798911 7.5457020 2.6938546 * 8.6069040 9.9118798 24 H 2.5596883 * 4.7621953 5.2598194 6.1520447 7.1225223 25 H 5.6414895 7.4750117 0.9912082 * 8.2167712 9.6007927 26 H 4.0809960 2.1922153 * 6.8675333 1.0918800 * 2.1403993 * 27 H 4.8420603 3.4410877 9.6009626 3.9073985 3.4168147 28 H 2.4453707 * 2.1712508 * 7.2538860 3.4263563 3.8843988 29 H 4.3435799 3.9776188 4.7111567 3.7108281 4.9611825 30 H 6.9580324 4.6555886 11.0733446 3.8741562 2.4919200 * 31 H 6.1816836 3.9117904 9.1479130 2.5060213 * 1.9601000 * 16 C 17 C 18 C 19 O 20 O 1 O 9.5277315 8.4141304 7.1143574 6.4069248 7.6529010 2 C 8.6162081 7.6095219 6.2505806 5.1093002 6.3633991 3 C 9.2214075 8.3675843 6.9727448 4.3655715 6.1431043 4 C 8.5378891 7.8593608 6.4682580 2.9680525 * 4.9085435 5 C 7.1312662 6.5029322 5.1249517 2.4021275 * 3.6868485 6 C 6.4054118 5.5640374 4.1661330 3.6376613 4.1305154 7 C 7.2380516 6.2037467 4.8539755 4.8488103 5.5187415 8 C 6.6791084 6.3299216 5.0562041 1.2166995 * 2.4063934 * 9 C 5.2228682 4.9927389 3.8206495 2.3289186 * 1.3682826 * 10 C 4.2897720 3.8051387 2.5291569 * 3.5944662 2.3862891 * 11 O 5.0389160 4.1870281 2.7883926 * 4.1072001 3.6620728 12 C 2.8272948 * 2.4470165 * 1.4120175 * 4.8754757 2.9812036 * 13 O 9.3481762 8.8198346 7.4574810 2.6456580 * 5.0959251 14 C 2.4439407 * 2.8174551 * 2.4352757 * 5.1601979 2.7224418 * 15 C 1.4198171 * 2.4340094 * 2.7939057 * 6.5316677 4.0178069 16 C 0.0000000 1.4020580 * 2.4248806 * 7.5101923 5.1635100 17 C 1.4020580 * 0.0000000 1.3986716 * 7.3198979 5.3025420 18 C 2.4248806 * 1.3986716 * 0.0000000 6.1146838 4.3901847 19 O 7.5101923 7.3198979 6.1146838 0.0000000 2.6387871 * 20 O 5.1635100 5.3025420 4.3901847 2.6387871 * 0.0000000 21 O 1.3670876 * 2.3783180 * 3.6596953 8.8364079 6.4171086 22 O 2.3709961 * 3.6596137 4.1715849 7.2250433 4.5953315 23 H 10.3036516 9.4454834 8.0518713 5.0637467 7.0720599 24 H 6.9986622 5.8275506 4.5741978 5.7884302 6.1090987 25 H 10.2992510 9.7248921 8.3486564 3.5800145 6.0796975 26 H 3.4233617 3.9090135 3.4366390 4.5484374 1.9361597 * 27 H 2.1494621 * 1.0902631 * 2.1751368 * 8.2729024 6.3602696 28 H 3.4075761 2.1517967 * 1.0905569 * 6.2953247 4.9772777 29 H 6.1547394 6.3175049 5.3800378 2.0826367 * 1.0153215 * 30 H 1.9544065 * 3.2211099 4.3776563 9.0234481 6.4877650 31 H 3.2170918 4.3881376 4.6530405 6.7194882 4.0874152 21 O 22 O 23 H 24 H 25 H 1 O 10.7649075 10.7835161 2.5941085 * 2.6173528 * 4.7667290 2 C 9.9055689 9.6905790 2.1745605 * 2.1745700 * 3.8908954 3 C 10.5593997 9.9841654 1.0851621 * 3.4537522 2.4960570 * 4 C 9.9008815 9.0193128 2.1742642 * 3.9039502 1.9678483 * 5 C 8.4963103 7.6180062 3.4533529 3.4457412 3.2237269 6 C 7.7403071 7.3105813 3.9038576 2.1719013 * 4.3864716 7 C 8.5126288 8.4286136 3.4525961 1.0853673 * 4.6812987 8 C 8.0349049 6.7361991 4.6832518 4.6511238 3.7781674 9 C 6.5691022 5.2676289 5.9115132 4.7609199 5.2559132 10 C 5.6566134 4.9070785 6.1631383 3.9694069 6.0122666 11 O 6.3658445 6.0961186 5.2798911 2.5596883 * 5.6414895 12 C 4.1939683 3.7188599 7.5457020 4.7621953 7.4750117 13 O 10.7143204 9.5243081 2.6938546 * 5.2598194 0.9912082 * 14 C 3.7040934 2.4391869 * 8.6069040 6.1520447 8.2167712 15 C 2.4420252 * 1.3800807 * 9.9118798 7.1225223 9.6007927 16 C 1.3670876 * 2.3709961 * 10.3036516 6.9986622 10.2992510 17 C 2.3783180 * 3.6596137 9.4454834 5.8275506 9.7248921 18 C 3.6596953 4.1715849 8.0518713 4.5741978 8.3486564 19 O 8.8364079 7.2250433 5.0637467 5.7884302 3.5800145 20 O 6.4171086 4.5953315 7.0720599 6.1090987 6.0796975 21 O 0.0000000 2.7526272 * 11.6419817 8.1943463 11.6662487 22 O 2.7526272 * 0.0000000 11.0338480 8.4626754 10.5140059 23 H 11.6419817 11.0338480 0.0000000 4.3414357 2.3536590 * 24 H 8.1943463 8.4626754 4.3414357 0.0000000 5.7504093 25 H 11.6662487 10.5140059 2.3536590 * 5.7504093 0.0000000 26 H 4.5791131 2.6807952 * 8.5437776 6.6310671 7.8582221 27 H 2.5865573 * 4.5191603 9.9852804 6.0801096 10.4705028 28 H 4.5280942 5.2617754 7.4899568 3.6813152 8.0776094 29 H 7.3840027 5.4027537 6.9653155 6.6382203 5.6597795 30 H 0.9966249 * 2.2640090 * 12.1943041 8.9507968 12.0444543 31 H 3.7340159 0.9865800 * 10.8593894 8.6576160 10.1374482 26 H 27 H 28 H 29 H 30 H 1 O 8.6462889 8.6973478 6.2806695 7.8867818 11.4814386 2 C 7.4447807 8.0302989 5.5448648 6.5731667 10.5564424 3 C 7.5305113 8.9237883 6.4313574 6.1330566 11.1144149 4 C 6.4556483 8.5563235 6.1330663 4.7972779 10.3568114 5 C 5.0918684 7.2531138 4.8987355 3.7812779 8.9394886 6 C 5.0532198 6.1821628 3.7254154 4.5371091 8.3097065 7 C 6.3332586 6.6213480 4.1342334 5.9186378 9.1854868 8 C 4.0850276 7.2302460 5.1415240 2.3465020 * 8.3304536 9 C 2.6561367 * 5.9597535 4.1389399 1.9486223 * 6.8404611 10 C 2.6938548 * 4.7003713 2.7690926 * 3.2148725 6.0894368 11 O 4.0809960 4.8420603 2.4453707 * 4.3435799 6.9580324 12 C 2.1922153 * 3.4410877 2.1712508 * 3.9776188 4.6555886 13 O 6.8675333 9.6009626 7.2538860 4.7111567 11.0733446 14 C 1.0918800 * 3.9073985 3.4263563 3.7108281 3.8741562 15 C 2.1403993 * 3.4168147 3.8843988 4.9611825 2.4919200 * 16 C 3.4233617 2.1494621 * 3.4075761 6.1547394 1.9544065 * 17 C 3.9090135 1.0902631 * 2.1517967 * 6.3175049 3.2211099 18 C 3.4366390 2.1751368 * 1.0905569 * 5.3800378 4.3776563 19 O 4.5484374 8.2729024 6.2953247 2.0826367 * 9.0234481 20 O 1.9361597 * 6.3602696 4.9772777 1.0153215 * 6.4877650 21 O 4.5791131 2.5865573 * 4.5280942 7.3840027 0.9966249 * 22 O 2.6807952 * 4.5191603 5.2617754 5.4027537 2.2640090 * 23 H 8.5437776 9.9852804 7.4899568 6.9653155 12.1943041 24 H 6.6310671 6.0801096 3.6813152 6.6382203 8.9507968 25 H 7.8582221 10.4705028 8.0776094 5.6597795 12.0444543 26 H 0.0000000 4.9988043 4.3463659 2.8320791 * 4.5695279 27 H 4.9988043 0.0000000 2.4968328 * 7.3731813 3.5639069 28 H 4.3463659 2.4968328 * 0.0000000 5.9096033 5.3321456 29 H 2.8320791 * 7.3731813 5.9096033 0.0000000 7.4000584 30 H 4.5695279 3.5639069 5.3321456 7.4000584 0.0000000 31 H 2.3194131 * 5.3320189 5.7311885 4.7774761 3.2324078 31 H 1 O 10.8435768 2 C 9.6851750 3 C 9.8389909 4 C 8.7747464 5 C 7.4092447 6 C 7.2864838 7 C 8.4993936 8 C 6.3807454 9 C 4.9741418 10 C 4.8761380 11 O 6.1816836 12 C 3.9117904 13 O 9.1479130 14 C 2.5060213 * 15 C 1.9601000 * 16 C 3.2170918 17 C 4.3881376 18 C 4.6530405 19 O 6.7194882 20 O 4.0874152 21 O 3.7340159 22 O 0.9865800 * 23 H 10.8593894 24 H 8.6576160 25 H 10.1374482 26 H 2.3194131 * 27 H 5.3320189 28 H 5.7311885 29 H 4.7774761 30 H 3.2324078 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 82.29% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 82.29% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 1.00E-04 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8300707113 -146.8300707113 0.045547795 0.014362333 0 0 2 1 -146.8471159521 -0.0170452408 0.035207528 0.004383496 0 0 3 2 -146.8512501104 -0.0041341583 0.008754778 0.001506306 0 0 4 3 -146.8514727869 -0.0002226765 0.006866691 0.000754014 0 0 5 4 -146.8515491842 -0.0000763973 0.001890050 0.000335011 0 0 6 5 -146.8515556946 -0.0000065104 0.003852255 0.000312246 0 0 7 6 -146.8515626309 -0.0000069363 0.002713340 0.000266110 0 0 8 7 -146.8515659224 -0.0000032915 0.006949656 0.000241135 0 0 9 8 -146.8515721286 -0.0000062062 0.008253764 0.000239405 0 0 10 9 -146.8515781878 -0.0000060592 0.011450771 0.000304534 0 0 11 10 -146.8515856385 -0.0000074508 0.009708156 0.000300481 0 0 12 11 -146.8515914224 -0.0000057839 0.005442024 0.000203624 0 0 13 12 -146.8515945802 -0.0000031578 0.001393977 0.000078604 0 0 14 13 -146.8515955803 -0.0000010001 0.000608551 0.000041848 0 0 15 14 -146.8515959324 -0.0000003520 0.000610139 0.000031928 0 0 16 15 -146.8515961314 -0.0000001990 0.000824757 0.000026239 0 0 17 16 -146.8515962987 -0.0000001673 0.000976799 0.000019879 0 0 18 17 -146.8515964450 -0.0000001463 0.000875282 0.000019263 0 0 19 18 -146.8515965574 -0.0000001124 0.000567710 0.000016642 0 0 20 19 -146.8515966228 -0.0000000654 0.000228593 0.000011492 0 0 21 20 -146.8515966503 -0.0000000275 0.000097435 0.000007977 0 0 22 21 -146.8515966599 -0.0000000096 0.000059454 0.000003930 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-PM6 ENERGY IS -146.8515966599 AFTER 22 ITERATIONS HEAT OF FORMATION IS -169.95968 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.261 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.3 SECONDS, CPU UTILIZATION IS 75.65% NSERCH= 6 ENERGY= -146.8515967 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0048087 0.0022197 0.0003493 2 C 6.0 0.0054401 -0.0047454 -0.0014032 3 C 6.0 -0.0015332 0.0062329 -0.0114220 4 C 6.0 0.0035611 0.0011991 0.0094496 5 C 6.0 -0.0017807 0.0044931 0.0109292 6 C 6.0 -0.0033767 -0.0007845 -0.0218782 7 C 6.0 -0.0003032 -0.0036227 0.0134151 8 C 6.0 0.0021463 0.0007439 -0.0086561 9 C 6.0 -0.0016628 0.0014388 0.0061611 10 C 6.0 -0.0050587 -0.0005579 -0.0063786 11 O 8.0 0.0017461 -0.0020665 0.0064196 12 C 6.0 0.0022040 0.0026158 0.0044077 13 O 8.0 -0.0032159 -0.0060815 -0.0033580 14 C 6.0 0.0003941 0.0002180 -0.0000521 15 C 6.0 0.0001849 0.0012247 -0.0032956 16 C 6.0 -0.0013153 -0.0009632 0.0042837 17 C 6.0 0.0002727 -0.0013867 -0.0049478 18 C 6.0 0.0012921 0.0004375 0.0013888 19 O 8.0 0.0000524 0.0005010 0.0022667 20 O 8.0 0.0007017 -0.0030118 -0.0006472 21 O 8.0 0.0034632 -0.0010946 -0.0006302 22 O 8.0 0.0011877 -0.0036543 0.0007167 23 H 1.0 -0.0004012 -0.0015614 0.0040506 24 H 1.0 -0.0010304 -0.0003300 -0.0022418 25 H 1.0 0.0028266 0.0008299 0.0002565 26 H 1.0 0.0003735 0.0011248 -0.0000454 27 H 1.0 0.0006780 0.0000577 0.0012794 28 H 1.0 0.0008419 0.0008543 -0.0003683 29 H 1.0 0.0001232 0.0027343 0.0000242 30 H 1.0 -0.0017665 0.0007430 -0.0000917 31 H 1.0 -0.0012364 0.0021919 0.0000179 MAXIMUM GRADIENT = 0.0218782 RMS GRADIENT = 0.0042456 NSERCH: 6 E= -146.8515966599 GRAD. MAX= 0.0218782 R.M.S.= 0.0042456 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0169119355 PREDICTED ENERGY CHANGE WAS -0.0181939193 RATIO= 0.930 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH =2663.802631 TRIM/QA LAMBDA FOR NON-TS MODES = -0.04877070 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3712632341 1.1020752725 0.1018103265 C 6.0 -4.3482857862 0.3401927225 0.0358145569 C 6.0 -4.5078422794 -1.0905020531 0.1180157528 C 6.0 -3.3639561443 -1.8548898949 -0.1094705513 C 6.0 -2.0430204346 -1.3079180994 0.0168068388 C 6.0 -1.9368226708 0.1131367578 0.0458929849 C 6.0 -3.0612715591 0.9579738275 0.0094045935 C 6.0 -0.8763842432 -2.1422215333 -0.0655210648 C 6.0 0.3983010336 -1.3460271149 -0.0190164313 C 6.0 0.4830287804 0.0316149055 0.0047749009 O 8.0 -0.7421461063 0.7776181962 -0.0317101737 C 6.0 1.6522919083 0.8739442364 -0.0312497627 O 8.0 -3.4153544675 -3.1860516942 -0.0012994117 C 6.0 2.9216041325 0.2442507860 -0.0177889787 C 6.0 4.0714092081 1.0245863635 0.0071803655 C 6.0 4.0262468101 2.4522498457 -0.0334907791 C 6.0 2.7674163411 3.0790600795 0.0150510443 C 6.0 1.6013289776 2.2944922798 -0.0248912462 O 8.0 -0.7818829151 -3.3574115335 -0.0270048778 O 8.0 1.5345195201 -2.0796078215 -0.0218494607 O 8.0 5.1339033567 3.2389459176 -0.0064091447 O 8.0 5.3365321459 0.4933052213 -0.0146726756 H 1.0 -5.5104893898 -1.4941685514 0.0452192709 H 1.0 -2.9628112555 2.0397171813 0.1020768867 H 1.0 -4.3815356392 -3.5396754205 -0.0081404881 H 1.0 3.0498845740 -0.8475596810 -0.0121289301 H 1.0 2.7127871666 4.1668339706 -0.0180979600 H 1.0 0.6411249662 2.8130282337 -0.0118192547 H 1.0 1.2871265282 -3.0906116261 -0.0266611281 H 1.0 5.9875469517 2.6682659953 -0.0088751103 H 1.0 5.3069037240 -0.5249167688 -0.0121800920 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.2772249 * 2.3565130 * 3.5801626 4.1100479 2 C 1.2772249 * 0.0000000 1.4419094 * 2.4100623 * 2.8338805 * 3 C 2.3565130 * 1.4419094 * 0.0000000 1.3944584 * 2.4764611 * 4 C 3.5801626 2.4100623 * 1.3944584 * 0.0000000 1.4352684 * 5 C 4.1100479 2.8338805 * 2.4764611 * 1.4352684 * 0.0000000 6 C 3.5744242 2.4221499 * 2.8397341 * 2.4359755 * 1.4253143 * 7 C 2.3163259 * 1.4278503 * 2.5101029 * 2.8315988 * 2.4841812 * 8 C 5.5459353 4.2692798 3.7851403 2.5044970 * 1.4366211 * 9 C 6.2686263 5.0375024 4.9147038 3.7975917 2.4418817 * 10 C 5.9521455 4.8412585 5.1167142 4.2861691 2.8592688 * 11 O 4.6423944 3.6332002 4.2062761 3.7161853 2.4584730 * 12 C 7.0285187 6.0246428 6.4675020 5.7109893 4.2916391 13 O 4.7142596 3.6477579 2.3662405 * 1.3365383 * 2.3261587 * 14 C 8.3379743 7.2707206 7.5496147 6.6274479 5.2017230 15 C 9.4434645 8.4475131 8.8368229 7.9743118 6.5442280 16 C 9.4949709 8.6370356 9.2414675 8.5540824 7.1398458 17 C 8.3758045 7.6246339 8.3860144 7.8710289 6.5104441 18 C 7.0749526 6.2626582 6.9857414 6.4713663 5.1244885 19 O 6.4004709 5.1376505 4.3637922 2.9885572 * 2.4068258 * 20 O 7.6044878 6.3613016 6.1243799 4.9044102 3.6600262 21 O 10.7208420 9.9154659 10.5699035 9.9081482 8.4960430 22 O 10.7257191 9.6861598 9.9718484 9.0122973 7.5962618 23 H 2.6005900 * 2.1715632 * 1.0833038 * 2.1821214 * 3.4725837 24 H 2.5845335 * 2.1936986 * 3.4907947 3.9209226 3.4727436 25 H 4.7473676 3.8802596 2.4556708 * 1.9708470 * 3.2326485 26 H 8.6446393 7.4930621 7.5627504 6.4931920 5.1137509 27 H 8.6463284 8.0314906 8.9328382 8.5554846 7.2520228 28 H 6.2521263 5.5687884 6.4626828 6.1513958 4.9180946 29 H 7.8695160 6.5978931 6.1321312 4.8131524 3.7775342 30 H 11.4668118 10.5948743 11.1488849 10.3884392 8.9610665 31 H 10.8020066 9.6939880 9.8318908 8.7728048 7.3915706 6 C 7 C 8 C 9 C 10 C 1 O 3.5744242 2.3163259 * 5.5459353 6.2686263 5.9521455 2 C 2.4221499 * 1.4278503 * 4.2692798 5.0375024 4.8412585 3 C 2.8397341 * 2.5101029 * 3.7851403 4.9147038 5.1167142 4 C 2.4359755 * 2.8315988 * 2.5044970 * 3.7975917 4.2861691 5 C 1.4253143 * 2.4841812 * 1.4366211 * 2.4418817 * 2.8592688 * 6 C 0.0000000 1.4069351 * 2.4947112 * 2.7543012 * 2.4215734 * 7 C 1.4069351 * 0.0000000 3.7934889 4.1566658 3.6633628 8 C 2.4947112 * 3.7934889 0.0000000 1.5036325 * 2.5648607 * 9 C 2.7543012 * 4.1566658 1.5036325 * 0.0000000 1.3804501 * 10 C 2.4215734 * 3.6633628 2.5648607 * 1.3804501 * 0.0000000 11 O 1.3692370 * 2.3264912 * 2.9231194 * 2.4105290 * 1.4348887 * 12 C 3.6696761 4.7144877 3.9360683 2.5496893 * 1.4415245 * 13 O 3.6156504 4.1591390 2.7459198 * 4.2343798 5.0547806 14 C 4.8606129 6.0253582 4.4857824 2.9826237 * 2.4479324 * 15 C 6.0770955 7.1329922 5.8749143 4.3717523 3.7232341 16 C 6.4059308 7.2434534 6.7190762 5.2525335 4.2913089 17 C 5.5612514 6.2026318 6.3675393 5.0194885 3.8086027 18 C 4.1571432 4.8504950 5.0818445 3.8341482 2.5242998 * 19 O 3.6584020 4.8805214 1.2194674 * 2.3320732 * 3.6175284 20 O 4.1064503 5.5090085 2.4121121 * 1.3524574 * 2.3587291 * 21 O 7.7310145 8.5067018 8.0674664 6.5915147 5.6495780 22 O 7.2835353 8.4106839 6.7489938 5.2696574 4.8754519 23 H 3.9184850 3.4659707 4.6805092 5.9109962 6.1848129 24 H 2.1834654 * 1.0901611 * 4.6765242 4.7723164 3.9894556 25 H 4.3957454 4.6874571 3.7738914 5.2591872 6.0347550 26 H 5.0787354 6.3723343 4.1345601 2.6980386 * 2.7132973 * 27 H 6.1689081 6.6058530 7.2586901 5.9790036 4.6981254 28 H 3.7334379 4.1411855 5.1826845 4.1661441 2.7859522 * 29 H 4.5456701 5.9414570 2.3625691 * 1.9579694 * 3.2242611 30 H 8.3263028 9.2090472 8.3819777 6.8814477 6.1034282 31 H 7.2720050 8.4985756 6.3915233 4.9768112 4.8559020 11 O 12 C 13 O 14 C 15 C 1 O 4.6423944 7.0285187 4.7142596 8.3379743 9.4434645 2 C 3.6332002 6.0246428 3.6477579 7.2707206 8.4475131 3 C 4.2062761 6.4675020 2.3662405 * 7.5496147 8.8368229 4 C 3.7161853 5.7109893 1.3365383 * 6.6274479 7.9743118 5 C 2.4584730 * 4.2916391 2.3261587 * 5.2017230 6.5442280 6 C 1.3692370 * 3.6696761 3.6156504 4.8606129 6.0770955 7 C 2.3264912 * 4.7144877 4.1591390 6.0253582 7.1329922 8 C 2.9231194 * 3.9360683 2.7459198 * 4.4857824 5.8749143 9 C 2.4105290 * 2.5496893 * 4.2343798 2.9826237 * 4.3717523 10 C 1.4348887 * 1.4415245 * 5.0547806 2.4479324 * 3.7232341 11 O 0.0000000 2.3963748 * 4.7809671 3.7023966 4.8200436 12 C 2.3963748 * 0.0000000 6.4934970 1.4169857 * 2.4241078 * 13 O 4.7809671 6.4934970 0.0000000 7.2058512 8.5895969 14 C 3.7023966 1.4169857 * 7.2058512 0.0000000 1.3898197 * 15 C 4.8200436 2.4241078 * 8.5895969 1.3898197 * 0.0000000 16 C 5.0539059 2.8507395 * 9.3364292 2.4689556 * 1.4289565 * 17 C 4.1971240 2.4714737 * 8.8021899 2.8391893 * 2.4333766 * 18 C 2.7915639 * 1.4214761 * 7.4299416 2.4385789 * 2.7775864 * 19 O 4.1352233 4.8815568 2.6391660 * 5.1660307 6.5389234 20 O 3.6533607 2.9559141 * 5.0720699 2.7063516 * 4.0090739 21 O 6.3707717 4.2089747 10.6944111 3.7232508 2.4561080 * 22 O 6.0853474 3.7038881 9.4938594 2.4277387 * 1.3723240 * 23 H 5.2824266 7.5444842 2.6933665 * 8.6096616 9.9074898 24 H 2.5577620 * 4.7619303 5.2463456 6.1534065 7.1077249 25 H 5.6466571 7.4758041 1.0288842 * 8.2252077 9.6065081 26 H 4.1256616 2.2174775 * 6.8751711 1.0993353 * 2.1327954 * 27 H 4.8397864 3.4594719 9.5717987 3.9281374 3.4234796 28 H 2.4610422 * 2.1869803 * 7.2418296 3.4350020 3.8685573 29 H 4.3682004 3.9813402 4.7035178 3.7138798 4.9687252 30 H 6.9902675 4.6919641 11.0764456 3.9084440 2.5245840 * 31 H 6.1877284 3.9132293 9.1191856 2.5062530 * 1.9818631 * 16 C 17 C 18 C 19 O 20 O 1 O 9.4949709 8.3758045 7.0749526 6.4004709 7.6044878 2 C 8.6370356 7.6246339 6.2626582 5.1376505 6.3613016 3 C 9.2414675 8.3860144 6.9857414 4.3637922 6.1243799 4 C 8.5540824 7.8710289 6.4713663 2.9885572 * 4.9044102 5 C 7.1398458 6.5104441 5.1244885 2.4068258 * 3.6600262 6 C 6.4059308 5.5612514 4.1571432 3.6584020 4.1064503 7 C 7.2434534 6.2026318 4.8504950 4.8805214 5.5090085 8 C 6.7190762 6.3675393 5.0818445 1.2194674 * 2.4121121 * 9 C 5.2525335 5.0194885 3.8341482 2.3320732 * 1.3524574 * 10 C 4.2913089 3.8086027 2.5242998 * 3.6175284 2.3587291 * 11 O 5.0539059 4.1971240 2.7915639 * 4.1352233 3.6533607 12 C 2.8507395 * 2.4714737 * 1.4214761 * 4.8815568 2.9559141 * 13 O 9.3364292 8.8021899 7.4299416 2.6391660 * 5.0720699 14 C 2.4689556 * 2.8391893 * 2.4385789 * 5.1660307 2.7063516 * 15 C 1.4289565 * 2.4333766 * 2.7775864 * 6.5389234 4.0090739 16 C 0.0000000 1.4070897 * 2.4300592 * 7.5412412 5.1717090 17 C 1.4070897 * 0.0000000 1.4060234 * 7.3503375 5.3040787 18 C 2.4300592 * 1.4060234 * 0.0000000 6.1338177 4.3746113 19 O 7.5412412 7.3503375 6.1338177 0.0000000 2.6454733 * 20 O 5.1717090 5.3040787 4.3746113 2.6454733 * 0.0000000 21 O 1.3588698 * 2.3719791 * 3.6566947 8.8605239 6.4220570 22 O 2.3568339 * 3.6451842 4.1468207 7.2293274 4.5907770 23 H 10.3213250 9.4572223 8.0583390 5.0829725 7.0696102 24 H 7.0025349 5.8243725 4.5730086 5.8225518 6.1000148 25 H 10.3244669 9.7424695 8.3565820 3.6043135 6.0935781 26 H 3.4412908 3.9368604 3.4599085 4.5806135 1.9530408 * 27 H 2.1599102 * 1.0896491 * 2.1773950 * 8.2962081 6.3566000 28 H 3.4043620 2.1430376 * 1.0913488 * 6.3324173 4.9735442 29 H 6.1827292 6.3449072 5.3942627 2.0861405 * 1.0408435 * 30 H 1.9733137 * 3.2463157 4.4021440 9.0627975 6.5093723 31 H 3.2409963 4.4088986 4.6562338 6.7153979 4.0802010 21 O 22 O 23 H 24 H 25 H 1 O 10.7208420 10.7257191 2.6005900 * 2.5845335 * 4.7473676 2 C 9.9154659 9.6861598 2.1715632 * 2.1936986 * 3.8802596 3 C 10.5699035 9.9718484 1.0833038 * 3.4907947 2.4556708 * 4 C 9.9081482 9.0122973 2.1821214 * 3.9209226 1.9708470 * 5 C 8.4960430 7.5962618 3.4725837 3.4727436 3.2326485 6 C 7.7310145 7.2835353 3.9184850 2.1834654 * 4.3957454 7 C 8.5067018 8.4106839 3.4659707 1.0901611 * 4.6874571 8 C 8.0674664 6.7489938 4.6805092 4.6765242 3.7738914 9 C 6.5915147 5.2696574 5.9109962 4.7723164 5.2591872 10 C 5.6495780 4.8754519 6.1848129 3.9894556 6.0347550 11 O 6.3707717 6.0853474 5.2824266 2.5577620 * 5.6466571 12 C 4.2089747 3.7038881 7.5444842 4.7619303 7.4758041 13 O 10.6944111 9.4938594 2.6933665 * 5.2463456 1.0288842 * 14 C 3.7232508 2.4277387 * 8.6096616 6.1534065 8.2252077 15 C 2.4561080 * 1.3723240 * 9.9074898 7.1077249 9.6065081 16 C 1.3588698 * 2.3568339 * 10.3213250 7.0025349 10.3244669 17 C 2.3719791 * 3.6451842 9.4572223 5.8243725 9.7424695 18 C 3.6566947 4.1468207 8.0583390 4.5730086 8.3565820 19 O 8.8605239 7.2293274 5.0829725 5.8225518 3.6043135 20 O 6.4220570 4.5907770 7.0696102 6.1000148 6.0935781 21 O 0.0000000 2.7531200 * 11.6493835 8.1857624 11.6830343 22 O 2.7531200 * 0.0000000 11.0277611 8.4429924 10.5216832 23 H 11.6493835 11.0277611 0.0000000 4.3568618 2.3369814 * 24 H 8.1857624 8.4429924 4.3568618 0.0000000 5.7579987 25 H 11.6830343 10.5216832 2.3369814 * 5.7579987 0.0000000 26 H 4.5872317 2.6507890 * 8.5849516 6.6709761 7.9040186 27 H 2.5928587 * 4.5142954 9.9836484 6.0623003 10.4747221 28 H 4.5129251 5.2371721 7.5098307 3.6877281 8.0983935 29 H 7.4068482 5.4076140 6.9829349 6.6632438 5.6864516 30 H 1.0268345 * 2.2703102 * 12.2283943 8.9730873 12.0853800 31 H 3.7678409 1.0186560 * 10.8608811 8.6590177 10.1466568 26 H 27 H 28 H 29 H 30 H 1 O 8.6446393 8.6463284 6.2521263 7.8695160 11.4668118 2 C 7.4930621 8.0314906 5.5687884 6.5978931 10.5948743 3 C 7.5627504 8.9328382 6.4626828 6.1321312 11.1488849 4 C 6.4931920 8.5554846 6.1513958 4.8131524 10.3884392 5 C 5.1137509 7.2520228 4.9180946 3.7775342 8.9610665 6 C 5.0787354 6.1689081 3.7334379 4.5456701 8.3263028 7 C 6.3723343 6.6058530 4.1411855 5.9414570 9.2090472 8 C 4.1345601 7.2586901 5.1826845 2.3625691 * 8.3819777 9 C 2.6980386 * 5.9790036 4.1661441 1.9579694 * 6.8814477 10 C 2.7132973 * 4.6981254 2.7859522 * 3.2242611 6.1034282 11 O 4.1256616 4.8397864 2.4610422 * 4.3682004 6.9902675 12 C 2.2174775 * 3.4594719 2.1869803 * 3.9813402 4.6919641 13 O 6.8751711 9.5717987 7.2418296 4.7035178 11.0764456 14 C 1.0993353 * 3.9281374 3.4350020 3.7138798 3.9084440 15 C 2.1327954 * 3.4234796 3.8685573 4.9687252 2.5245840 * 16 C 3.4412908 2.1599102 * 3.4043620 6.1827292 1.9733137 * 17 C 3.9368604 1.0896491 * 2.1430376 * 6.3449072 3.2463157 18 C 3.4599085 2.1773950 * 1.0913488 * 5.3942627 4.4021440 19 O 4.5806135 8.2962081 6.3324173 2.0861405 * 9.0627975 20 O 1.9530408 * 6.3566000 4.9735442 1.0408435 * 6.5093723 21 O 4.5872317 2.5928587 * 4.5129251 7.4068482 1.0268345 * 22 O 2.6507890 * 4.5142954 5.2371721 5.4076140 2.2703102 * 23 H 8.5849516 9.9836484 7.5098307 6.9829349 12.2283943 24 H 6.6709761 6.0623003 3.6877281 6.6632438 8.9730873 25 H 7.9040186 10.4747221 8.0983935 5.6864516 12.0853800 26 H 0.0000000 5.0257153 4.3820117 2.8528598 * 4.5815828 27 H 5.0257153 0.0000000 2.4747957 * 7.3961543 3.6013668 28 H 4.3820117 2.4747957 * 0.0000000 5.9388974 5.3483823 29 H 2.8528598 * 7.3961543 5.9388974 0.0000000 7.4336357 30 H 4.5815828 3.6013668 5.3483823 7.4336357 0.0000000 31 H 2.2799636 * 5.3611567 5.7368431 4.7688163 3.2649200 31 H 1 O 10.8020066 2 C 9.6939880 3 C 9.8318908 4 C 8.7728048 5 C 7.3915706 6 C 7.2720050 7 C 8.4985756 8 C 6.3915233 9 C 4.9768112 10 C 4.8559020 11 O 6.1877284 12 C 3.9132293 13 O 9.1191856 14 C 2.5062530 * 15 C 1.9818631 * 16 C 3.2409963 17 C 4.4088986 18 C 4.6562338 19 O 6.7153979 20 O 4.0802010 21 O 3.7678409 22 O 1.0186560 * 23 H 10.8608811 24 H 8.6590177 25 H 10.1466568 26 H 2.2799636 * 27 H 5.3611567 28 H 5.7368431 29 H 4.7688163 30 H 3.2649200 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.3 SECONDS, CPU UTILIZATION IS 75.97% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.3 SECONDS, CPU UTILIZATION IS 75.97% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.7698378273 -146.7698378273 0.082588422 0.035152211 0 0 2 1 -146.8239710237 -0.0541331964 0.066769526 0.009112371 0 0 3 2 -146.8377146573 -0.0137436336 0.015478640 0.004012572 0 0 4 3 -146.8384707033 -0.0007560460 0.013868800 0.001924133 0 0 5 4 -146.8387829114 -0.0003122081 0.006389716 0.001377817 0 0 6 5 -146.8388397428 -0.0000568314 0.025085947 0.001279059 0 0 7 6 -146.8389739106 -0.0001341678 0.025308719 0.000969232 0 0 8 7 -146.8390722539 -0.0000983434 0.044278455 0.001099586 0 0 9 8 -146.8392145640 -0.0001423101 0.032399730 0.001088328 0 0 10 9 -146.8393165707 -0.0001020066 0.023712354 0.000709456 0 0 11 10 -146.8393930999 -0.0000765293 0.016877396 0.000408105 0 0 12 11 -146.8394412352 -0.0000481353 0.027492725 0.000468405 0 0 13 12 -146.8395087182 -0.0000674830 0.060407074 0.000575551 0 0 SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 0.412916 14 13 -146.8396673692 -0.0001586510 1.231930466 0.001092118 0 0 SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 0.200755 15 14 -145.9043949813 0.9352723879 0.978123611 0.133753933 0 0 16 15 -146.4553945719 -0.5509995906 0.713621821 0.055138543 0 0 17 16 -146.5552603666 -0.0998657947 0.521754231 0.072608307 0 0 18 17 -146.6608287504 -0.1055683838 0.211570634 0.065312565 0 0 19 18 -146.7579196629 -0.0970909125 0.171340792 0.072537402 0 0 20 19 -146.8097957543 -0.0518760915 0.084250099 0.036645894 0 0 21 20 -146.8282832174 -0.0184874631 0.034921716 0.010468139 0 0 22 21 -146.8301221905 -0.0018389731 0.019379996 0.009146842 0 0 23 22 -146.8290327351 0.0010894554 0.033075646 0.010437756 0 0 24 23 -146.8308983960 -0.0018656609 0.015252662 0.008980525 0 0 25 24 -146.8317341769 -0.0008357809 0.078850882 0.008634611 0 0 26 25 -146.8355037428 -0.0037695659 0.088759480 0.007126115 0 0 27 26 -146.8391681667 -0.0036644240 0.104917127 0.005979061 0 0 28 27 -146.8425718444 -0.0034036777 0.050450984 0.003664055 0 0 29 28 -146.8444498350 -0.0018779906 0.052736614 0.003243924 0 0 30 29 -146.8461307628 -0.0016809278 0.075485280 0.003307391 0 0 31 30 -146.8482617650 -0.0021310022 0.102698961 0.004187546 0 0 32 31 -146.8507244948 -0.0024627298 0.066664677 0.004135138 0 0 33 32 -146.8525099469 -0.0017854521 0.027912519 0.003437981 0 0 34 33 -146.8537239266 -0.0012139797 0.026852167 0.002096880 0 0 35 34 -146.8542741010 -0.0005501744 0.032277793 0.001641210 0 0 36 35 -146.8547570373 -0.0004829363 0.024825968 0.001271260 0 0 37 36 -146.8550437417 -0.0002867043 0.017952698 0.000871839 0 0 38 37 -146.8551925808 -0.0001488392 0.012399723 0.000627415 0 0 39 38 -146.8552778590 -0.0000852782 0.010020436 0.000609124 0 0 40 39 -146.8553287610 -0.0000509020 0.006951825 0.000517880 0 0 41 40 -146.8553586199 -0.0000298590 0.005398640 0.000300977 0 0 42 41 -146.8553763093 -0.0000176893 0.004161818 0.000230897 0 0 43 42 -146.8553863408 -0.0000100315 0.003274238 0.000169358 0 0 44 43 -146.8553913559 -0.0000050151 0.001831242 0.000104086 0 0 45 44 -146.8553936295 -0.0000022737 0.001268371 0.000056335 0 0 46 45 -146.8553946316 -0.0000010021 0.000810497 0.000041789 0 0 47 46 -146.8553950523 -0.0000004207 0.000668782 0.000030576 0 0 48 47 -146.8553952197 -0.0000001674 0.000383512 0.000017883 0 0 49 48 -146.8553952910 -0.0000000712 0.000251977 0.000013154 0 0 50 49 -146.8553953222 -0.0000000312 0.000112335 0.000009287 0 0 51 50 -146.8553953344 -0.0000000122 0.000065690 0.000004031 0 0 52 51 -146.8553953389 -0.0000000045 0.000047252 0.000002146 0 0 53 52 -146.8553953406 -0.0000000017 0.000030248 0.000001460 0 0 54 53 -146.8553953413 -0.0000000007 0.000020256 0.000000977 0 0 55 54 -146.8553953416 -0.0000000003 0.000013347 0.000000653 0 0 ----------------- DENSITY 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= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8553953416 AFTER 55 ITERATIONS HEAT OF FORMATION IS -172.34346 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.743 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.36 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 78.60% NSERCH= 7 ENERGY= -146.8553953 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0321595 0.0263392 0.0052660 2 C 6.0 0.0708540 -0.0381931 -0.0159262 3 C 6.0 -0.0131910 0.0044861 0.0340257 4 C 6.0 0.0155066 -0.0099855 -0.0396411 5 C 6.0 0.0162301 -0.0222794 0.0193050 6 C 6.0 -0.0034689 0.0077881 0.0097078 7 C 6.0 -0.0299884 -0.0005929 -0.0081747 8 C 6.0 -0.0281600 0.0094818 -0.0173356 9 C 6.0 0.0068262 -0.0012143 0.0040620 10 C 6.0 0.0213532 -0.0029795 0.0061169 11 O 8.0 -0.0189956 0.0034505 -0.0057449 12 C 6.0 -0.0048842 -0.0078024 -0.0045492 13 O 8.0 0.0098567 0.0282675 0.0088604 14 C 6.0 -0.0042057 0.0000174 -0.0010704 15 C 6.0 -0.0009438 -0.0038258 0.0066768 16 C 6.0 0.0075016 0.0032725 -0.0095953 17 C 6.0 0.0032991 0.0068167 0.0108405 18 C 6.0 -0.0030312 -0.0004292 -0.0042885 19 O 8.0 0.0026060 -0.0064378 0.0062957 20 O 8.0 -0.0039019 0.0137036 -0.0002759 21 O 8.0 -0.0095295 0.0045222 0.0015098 22 O 8.0 -0.0049594 0.0114253 -0.0012352 23 H 1.0 0.0012665 0.0006162 -0.0070796 24 H 1.0 0.0008126 -0.0003771 0.0042460 25 H 1.0 -0.0114747 -0.0034443 -0.0000032 26 H 1.0 0.0037193 -0.0027917 0.0001461 27 H 1.0 0.0000486 0.0003781 -0.0026316 28 H 1.0 0.0012646 0.0029777 0.0008114 29 H 1.0 -0.0014680 -0.0067889 -0.0003989 30 H 1.0 0.0095799 -0.0048226 0.0001470 31 H 1.0 -0.0003633 -0.0115784 -0.0000670 MAXIMUM GRADIENT = 0.0708540 RMS GRADIENT = 0.0142208 NSERCH: 7 E= -146.8553953416 GRAD. MAX= 0.0708540 R.M.S.= 0.0142208 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0037986817 PREDICTED ENERGY CHANGE WAS -0.0137930323 RATIO= 0.275 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 554.930405 TRIM/QA LAMBDA FOR NON-TS MODES = -0.03564472 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3842808349 1.0847073429 0.0981228954 C 6.0 -4.3688544234 0.3736048109 0.0440039100 C 6.0 -4.4981897940 -1.0765725477 0.0676759389 C 6.0 -3.3730457897 -1.8476457638 -0.0258874691 C 6.0 -2.0437196089 -1.3094358140 -0.0975882677 C 6.0 -1.9234365712 0.1171679138 0.0586779405 C 6.0 -3.0508474318 0.9708778581 0.0270696477 C 6.0 -0.8640230764 -2.1347256980 0.0710967273 C 6.0 0.4142976235 -1.3459090694 -0.0819780756 C 6.0 0.4925251084 0.0313876974 0.0209314530 O 8.0 -0.7294682762 0.7856643536 -0.0351486578 C 6.0 1.6535284046 0.8703678566 -0.0591543157 O 8.0 -3.3998724199 -3.1764696291 -0.0158095300 C 6.0 2.9229555823 0.2399465106 0.0032777857 C 6.0 4.0746091230 1.0116989794 -0.0163822733 C 6.0 4.0106570098 2.4401123485 0.0034613981 C 6.0 2.7515463659 3.0669242690 -0.0278851966 C 6.0 1.5830091866 2.2905775116 0.0102973865 O 8.0 -0.7843798938 -3.3401241835 -0.0713709289 O 8.0 1.5433571424 -2.0879979311 -0.0142166224 O 8.0 5.1089807682 3.2355358160 -0.0117093161 O 8.0 5.3509908704 0.5068028140 -0.0112181182 H 1.0 -5.5007128437 -1.4721096610 0.0594578307 H 1.0 -2.9387316864 2.0483977230 0.0978680270 H 1.0 -4.3597893164 -3.5581000468 -0.0091013266 H 1.0 3.0155340088 -0.8532993313 -0.0148008908 H 1.0 2.7107917988 4.1533306497 -0.0087243827 H 1.0 0.6057737904 2.7764783966 -0.0178067911 H 1.0 1.2831969633 -3.1003451016 -0.0229841511 H 1.0 5.9630715482 2.6628082806 -0.0087852497 H 1.0 5.3434166720 -0.5139263552 -0.0116193773 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.2408410 * 2.3360683 * 3.5579685 4.1145563 2 C 1.2408410 * 0.0000000 1.4561258 * 2.4352564 * 2.8738347 * 3 C 2.3360683 * 1.4561258 * 0.0000000 1.3672078 * 2.4710244 * 4 C 3.5579685 2.4352564 * 1.3672078 * 0.0000000 1.4359384 * 5 C 4.1145563 2.8738347 * 2.4710244 * 1.4359384 * 0.0000000 6 C 3.5937629 2.4588704 * 2.8380365 * 2.4431559 * 1.4401685 * 7 C 2.3372884 * 1.4471228 * 2.5076886 * 2.8373741 * 2.4959320 * 8 C 5.5496135 4.3100231 3.7850849 2.5272546 * 1.4495661 * 9 C 6.2899797 5.0844019 4.9221409 3.8208449 2.4583374 * 10 C 5.9709538 4.8734645 5.1124354 4.2983249 2.8713049 * 11 O 4.6663120 3.6634942 4.2049686 3.7313416 2.4739846 * 12 C 7.0428287 6.0437166 6.4537043 5.7144687 4.2921631 13 O 4.7019662 3.6804256 2.3712525 * 1.3291328 * 2.3090373 * 14 C 8.3506163 7.2931486 7.5372918 6.6331384 5.2037123 15 C 9.4598647 8.4677557 8.8238781 7.9776880 6.5443264 16 C 9.4926783 8.6306610 9.2071532 8.5384307 7.1221344 17 C 8.3747684 7.6130969 8.3508306 7.8526194 6.4924542 18 C 7.0714190 6.2530473 6.9514008 6.4566773 5.1112520 19 O 6.3849002 5.1627078 4.3514807 2.9884363 * 2.3896274 * 20 O 7.6204230 6.4044612 6.1261715 4.9222884 3.6715432 21 O 10.7119870 9.9006622 10.5308265 9.8885646 8.4749788 22 O 10.7513714 9.7209148 9.9759542 9.0361750 7.6149803 23 H 2.5597587 * 2.1651800 * 1.0777614 * 2.1622392 * 3.4643800 24 H 2.6285756 * 2.2029716 * 3.4926008 3.9221294 3.4805597 25 H 4.7557061 3.9320739 2.4865696 * 1.9747401 * 3.2293188 26 H 8.6212245 7.4858496 7.5174928 6.4655085 5.0804489 27 H 8.6578327 8.0256151 8.9065785 8.5454720 7.2425888 28 H 6.2254545 5.5249025 6.3956042 6.1002946 4.8704081 29 H 7.8730293 6.6346439 6.1260352 4.8218109 3.7790602 30 H 11.4570606 10.5826241 11.1097617 10.3685860 8.9384179 31 H 10.8467123 9.7528978 9.8579956 8.8179209 7.4303438 6 C 7 C 8 C 9 C 10 C 1 O 3.5937629 2.3372884 * 5.5496135 6.2899797 5.9709538 2 C 2.4588704 * 1.4471228 * 4.3100231 5.0844019 4.8734645 3 C 2.8380365 * 2.5076886 * 3.7850849 4.9221409 5.1124354 4 C 2.4431559 * 2.8373741 * 2.5272546 * 3.8208449 4.2983249 5 C 1.4401685 * 2.4959320 * 1.4495661 * 2.4583374 * 2.8713049 * 6 C 0.0000000 1.4145229 * 2.4886816 * 2.7614090 * 2.4177787 * 7 C 1.4145229 * 0.0000000 3.7985409 4.1697270 3.6658107 8 C 2.4886816 * 3.7985409 0.0000000 1.5098899 * 2.5563229 * 9 C 2.7614090 * 4.1697270 1.5098899 * 0.0000000 1.3833497 * 10 C 2.4177787 * 3.6658107 2.5563229 * 1.3833497 * 0.0000000 11 O 1.3715871 * 2.3295872 * 2.9254181 * 2.4195038 * 1.4371312 * 12 C 3.6573041 4.7062394 3.9224505 2.5393104 * 1.4346533 * 13 O 3.6101883 4.1622288 2.7428662 * 4.2312201 5.0440516 14 C 4.8482637 6.0184009 4.4704446 2.9691028 * 2.4394263 * 15 C 6.0648472 7.1257060 5.8564263 4.3543655 3.7139909 16 C 6.3728005 7.2127701 6.6855234 5.2225529 4.2637439 17 C 5.5284737 6.1696195 6.3355586 4.9938718 3.7841832 18 C 4.1256771 4.8181444 5.0571704 3.8207900 2.5086266 * 19 O 3.6424211 4.8714787 1.2163986 * 2.3267648 * 3.6063969 20 O 4.1093465 5.5195236 2.4093446 * 1.3527982 * 2.3658569 * 21 O 7.6931181 8.4683514 8.0326422 6.5600781 5.6195457 22 O 7.2851901 8.4147322 6.7535803 5.2733754 4.8817766 23 H 3.9144232 3.4599245 4.6838112 5.9180469 6.1790687 24 H 2.1822027 * 1.0856479 * 4.6694383 4.7745648 3.9809260 25 H 4.4099890 4.7144754 3.7752891 5.2622244 6.0357501 26 H 5.0339484 6.3348527 4.0866117 2.6483217 * 2.6738590 * 27 H 6.1458299 6.5822317 7.2336246 5.9599404 4.6810256 28 H 3.6707884 4.0783681 5.1271954 4.1273308 2.7476988 * 29 H 4.5432981 5.9465370 2.3562313 * 1.9587016 * 3.2303004 30 H 8.2874511 9.1714039 8.3445751 6.8457333 6.0705960 31 H 7.2945444 8.5246590 6.4160845 4.9993360 4.8815547 11 O 12 C 13 O 14 C 15 C 1 O 4.6663120 7.0428287 4.7019662 8.3506163 9.4598647 2 C 3.6634942 6.0437166 3.6804256 7.2931486 8.4677557 3 C 4.2049686 6.4537043 2.3712525 * 7.5372918 8.8238781 4 C 3.7313416 5.7144687 1.3291328 * 6.6331384 7.9776880 5 C 2.4739846 * 4.2921631 2.3090373 * 5.2037123 6.5443264 6 C 1.3715871 * 3.6573041 3.6101883 4.8482637 6.0648472 7 C 2.3295872 * 4.7062394 4.1622288 6.0184009 7.1257060 8 C 2.9254181 * 3.9224505 2.7428662 * 4.4704446 5.8564263 9 C 2.4195038 * 2.5393104 * 4.2312201 2.9691028 * 4.3543655 10 C 1.4371312 * 1.4346533 * 5.0440516 2.4394263 * 3.7139909 11 O 0.0000000 2.3846224 * 4.7780684 3.6931673 4.8094286 12 C 2.3846224 * 0.0000000 6.4742283 1.4187227 * 2.4255795 * 13 O 4.7780684 6.4742283 0.0000000 7.1868225 8.5678837 14 C 3.6931673 1.4187227 * 7.1868225 0.0000000 1.3864683 * 15 C 4.8094286 2.4255795 * 8.5678837 1.3864683 * 0.0000000 16 C 5.0207048 2.8326796 * 9.2985112 2.4543480 * 1.4299820 * 17 C 4.1619301 2.4559074 * 8.7647057 2.8323410 * 2.4442951 * 18 C 2.7594168 * 1.4236544 * 7.3971883 2.4496108 * 2.8007700 * 19 O 4.1263129 4.8653663 2.6211965 * 5.1543006 6.5231252 20 O 3.6638925 2.9607575 * 5.0616491 2.7060900 * 4.0019198 21 O 6.3316591 4.1876511 10.6543143 3.7084344 2.4526306 * 22 O 6.0868974 3.7156031 9.4944260 2.4426989 * 1.3726242 * 23 H 5.2793246 7.5289068 2.7062961 * 8.5960737 9.8925147 24 H 2.5481432 * 4.7435496 5.2464095 6.1350486 7.0904687 25 H 5.6611128 7.4681874 1.0330185 * 8.2136280 9.5928199 26 H 4.0879895 2.1972836 * 6.8230903 1.0973076 * 2.1447287 * 27 H 4.8142771 3.4493759 9.5428633 3.9191495 3.4248950 28 H 2.3971885 * 2.1754900 * 7.1751513 3.4356615 3.8919490 29 H 4.3763042 3.9881092 4.6836935 3.7211619 4.9700032 30 H 6.9508599 4.6677127 11.0345791 3.8875069 2.5084876 * 31 H 6.2104284 3.9412949 9.1397078 2.5351880 * 1.9842953 * 16 C 17 C 18 C 19 O 20 O 1 O 9.4926783 8.3747684 7.0714190 6.3849002 7.6204230 2 C 8.6306610 7.6130969 6.2530473 5.1627078 6.4044612 3 C 9.2071532 8.3508306 6.9514008 4.3514807 6.1261715 4 C 8.5384307 7.8526194 6.4566773 2.9884363 * 4.9222884 5 C 7.1221344 6.4924542 5.1112520 2.3896274 * 3.6715432 6 C 6.3728005 5.5284737 4.1256771 3.6424211 4.1093465 7 C 7.2127701 6.1696195 4.8181444 4.8714787 5.5195236 8 C 6.6855234 6.3355586 5.0571704 1.2163986 * 2.4093446 * 9 C 5.2225529 4.9938718 3.8207900 2.3267648 * 1.3527982 * 10 C 4.2637439 3.7841832 2.5086266 * 3.6063969 2.3658569 * 11 O 5.0207048 4.1619301 2.7594168 * 4.1263129 3.6638925 12 C 2.8326796 * 2.4559074 * 1.4236544 * 4.8653663 2.9607575 * 13 O 9.2985112 8.7647057 7.3971883 2.6211965 * 5.0616491 14 C 2.4543480 * 2.8323410 * 2.4496108 * 5.1543006 2.7060900 * 15 C 1.4299820 * 2.4442951 * 2.8007700 * 6.5231252 4.0019198 16 C 0.0000000 1.4068530 * 2.4322585 * 7.5106001 5.1567106 17 C 1.4068530 * 0.0000000 1.4034427 * 7.3181238 5.2946323 18 C 2.4322585 * 1.4034427 * 0.0000000 6.1086825 4.3788236 19 O 7.5106001 7.3181238 6.1086825 0.0000000 2.6437561 * 20 O 5.1567106 5.2946323 4.3788236 2.6437561 * 0.0000000 21 O 1.3561872 * 2.3635119 * 3.6504666 8.8303207 6.4073153 22 O 2.3525297 * 3.6485081 4.1689328 7.2419086 4.6077190 23 H 10.2846863 9.4186114 8.0211813 5.0744843 7.0713272 24 H 6.9610600 5.7820822 4.5290684 5.8056905 6.1001190 25 H 10.2977221 9.7191767 8.3381209 3.5825889 6.0834500 26 H 3.4405180 3.9291238 3.4549557 4.5416785 1.9214020 * 27 H 2.1505616 * 1.0873394 * 2.1776374 * 8.2687372 6.3495761 28 H 3.4215237 2.1653638 * 1.0917319 * 6.2728162 4.9540090 29 H 6.1754681 6.3396597 5.3993557 2.0819965 * 1.0452784 * 30 H 1.9651122 * 3.2369072 4.3958920 9.0314570 6.4887645 31 H 3.2408055 4.4204691 4.6910965 6.7483965 4.1131692 21 O 22 O 23 H 24 H 25 H 1 O 10.7119870 10.7513714 2.5597587 * 2.6285756 * 4.7557061 2 C 9.9006622 9.7209148 2.1651800 * 2.2029716 * 3.9320739 3 C 10.5308265 9.9759542 1.0777614 * 3.4926008 2.4865696 * 4 C 9.8885646 9.0361750 2.1622392 * 3.9221294 1.9747401 * 5 C 8.4749788 7.6149803 3.4643800 3.4805597 3.2293188 6 C 7.6931181 7.2851901 3.9144232 2.1822027 * 4.4099890 7 C 8.4683514 8.4147322 3.4599245 1.0856479 * 4.7144754 8 C 8.0326422 6.7535803 4.6838112 4.6694383 3.7752891 9 C 6.5600781 5.2733754 5.9180469 4.7745648 5.2622244 10 C 5.6195457 4.8817766 6.1790687 3.9809260 6.0357501 11 O 6.3316591 6.0868974 5.2793246 2.5481432 * 5.6611128 12 C 4.1876511 3.7156031 7.5289068 4.7435496 7.4681874 13 O 10.6543143 9.4944260 2.7062961 * 5.2464095 1.0330185 * 14 C 3.7084344 2.4426989 * 8.5960737 6.1350486 8.2136280 15 C 2.4526306 * 1.3726242 * 9.8925147 7.0904687 9.5928199 16 C 1.3561872 * 2.3525297 * 10.2846863 6.9610600 10.2977221 17 C 2.3635119 * 3.6485081 9.4186114 5.7820822 9.7191767 18 C 3.6504666 4.1689328 8.0211813 4.5290684 8.3381209 19 O 8.8303207 7.2419086 5.0744843 5.8056905 3.5825889 20 O 6.4073153 4.6077190 7.0713272 6.1001190 6.0834500 21 O 0.0000000 2.7394439 * 11.6074368 8.1355381 11.6538020 22 O 2.7394439 * 0.0000000 11.0308913 8.4325509 10.5272357 23 H 11.6074368 11.0308913 0.0000000 4.3542158 2.3786052 * 24 H 8.1355381 8.4325509 4.3542158 0.0000000 5.7847787 25 H 11.6538020 10.5272357 2.3786052 * 5.7847787 0.0000000 26 H 4.5935936 2.7026375 * 8.5390223 6.6246374 7.8556587 27 H 2.5678136 * 4.5019799 9.9538453 6.0298607 10.4622790 28 H 4.5265488 5.2600909 7.4394657 3.6203593 8.0488370 29 H 7.4013604 5.4367823 6.9770610 6.6594924 5.6615392 30 H 1.0283465 * 2.2412069 * 12.1869010 8.9236190 12.0524337 31 H 3.7567841 1.0207573 * 10.8866116 8.6701484 10.1695234 26 H 27 H 28 H 29 H 30 H 1 O 8.6212245 8.6578327 6.2254545 7.8730293 11.4570606 2 C 7.4858496 8.0256151 5.5249025 6.6346439 10.5826241 3 C 7.5174928 8.9065785 6.3956042 6.1260352 11.1097617 4 C 6.4655085 8.5454720 6.1002946 4.8218109 10.3685860 5 C 5.0804489 7.2425888 4.8704081 3.7790602 8.9384179 6 C 5.0339484 6.1458299 3.6707884 4.5432981 8.2874511 7 C 6.3348527 6.5822317 4.0783681 5.9465370 9.1714039 8 C 4.0866117 7.2336246 5.1271954 2.3562313 * 8.3445751 9 C 2.6483217 * 5.9599404 4.1273308 1.9587016 * 6.8457333 10 C 2.6738590 * 4.6810256 2.7476988 * 3.2303004 6.0705960 11 O 4.0879895 4.8142771 2.3971885 * 4.3763042 6.9508599 12 C 2.1972836 * 3.4493759 2.1754900 * 3.9881092 4.6677127 13 O 6.8230903 9.5428633 7.1751513 4.6836935 11.0345791 14 C 1.0973076 * 3.9191495 3.4356615 3.7211619 3.8875069 15 C 2.1447287 * 3.4248950 3.8919490 4.9700032 2.5084876 * 16 C 3.4405180 2.1505616 * 3.4215237 6.1754681 1.9651122 * 17 C 3.9291238 1.0873394 * 2.1653638 * 6.3396597 3.2369072 18 C 3.4549557 2.1776374 * 1.0917319 * 5.3993557 4.3958920 19 O 4.5416785 8.2687372 6.2728162 2.0819965 * 9.0314570 20 O 1.9214020 * 6.3495761 4.9540090 1.0452784 * 6.4887645 21 O 4.5935936 2.5678136 * 4.5265488 7.4013604 1.0283465 * 22 O 2.7026375 * 4.5019799 5.2600909 5.4367823 2.2412069 * 23 H 8.5390223 9.9538453 7.4394657 6.9770610 12.1869010 24 H 6.6246374 6.0298607 3.6203593 6.6594924 8.9236190 25 H 7.8556587 10.4622790 8.0488370 5.6615392 12.0524337 26 H 0.0000000 5.0158996 4.3568612 2.8373004 * 4.5881398 27 H 5.0158996 0.0000000 2.5153341 * 7.3928372 3.5775663 28 H 4.3568612 2.5153341 * 0.0000000 5.9157403 5.3585111 29 H 2.8373004 * 7.3928372 5.9157403 0.0000000 7.4239723 30 H 4.5881398 3.5775663 5.3585111 7.4239723 0.0000000 31 H 2.3524927 * 5.3585455 5.7681940 4.8140498 3.2366067 31 H 1 O 10.8467123 2 C 9.7528978 3 C 9.8579956 4 C 8.8179209 5 C 7.4303438 6 C 7.2945444 7 C 8.5246590 8 C 6.4160845 9 C 4.9993360 10 C 4.8815547 11 O 6.2104284 12 C 3.9412949 13 O 9.1397078 14 C 2.5351880 * 15 C 1.9842953 * 16 C 3.2408055 17 C 4.4204691 18 C 4.6910965 19 O 6.7483965 20 O 4.1131692 21 O 3.7567841 22 O 1.0207573 * 23 H 10.8866116 24 H 8.6701484 25 H 10.1695234 26 H 2.3524927 * 27 H 5.3585455 28 H 5.7681940 29 H 4.8140498 30 H 3.2366067 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 78.68% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 78.68% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 1.00E-04 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.7799782371 -146.7799782371 0.110119084 0.036259986 0 0 2 1 -146.8407551590 -0.0607769219 0.080689153 0.010411022 0 0 3 2 -146.8552531381 -0.0144979791 0.018267798 0.003547284 0 0 4 3 -146.8561223566 -0.0008692185 0.022682646 0.001819798 0 0 5 4 -146.8565661600 -0.0004438034 0.007584648 0.000715300 0 0 6 5 -146.8566257390 -0.0000595790 0.013968317 0.000599078 0 0 7 6 -146.8566886805 -0.0000629415 0.006701198 0.000398120 0 0 8 7 -146.8567059475 -0.0000172670 0.007510258 0.000294574 0 0 9 8 -146.8567182128 -0.0000122652 0.004126771 0.000185596 0 0 10 9 -146.8567226312 -0.0000044184 0.003996824 0.000191592 0 0 11 10 -146.8567257651 -0.0000031339 0.003330311 0.000154420 0 0 12 11 -146.8567277148 -0.0000019497 0.002467260 0.000092679 0 0 13 12 -146.8567288083 -0.0000010936 0.000976536 0.000046410 0 0 14 13 -146.8567291813 -0.0000003730 0.000282205 0.000033848 0 0 15 14 -146.8567293048 -0.0000001235 0.000212360 0.000025453 0 0 16 15 -146.8567293542 -0.0000000494 0.000177062 0.000017495 0 0 17 16 -146.8567293764 -0.0000000222 0.000127905 0.000010437 0 0 18 17 -146.8567293862 -0.0000000097 0.000086398 0.000005312 0 0 19 18 -146.8567293905 -0.0000000044 0.000046303 0.000002190 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-PM6 ENERGY IS -146.8567293905 AFTER 19 ITERATIONS HEAT OF FORMATION IS -173.18061 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.702 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.13 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 79.65% NSERCH= 8 ENERGY= -146.8567294 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0147303 0.0061522 0.0027072 2 C 6.0 0.0424228 -0.0124525 -0.0068212 3 C 6.0 -0.0050818 -0.0025512 0.0102312 4 C 6.0 0.0069756 -0.0104361 0.0009291 5 C 6.0 0.0013433 -0.0368308 -0.0366228 6 C 6.0 0.0063770 0.0120845 0.0255491 7 C 6.0 -0.0282746 0.0038506 -0.0077263 8 C 6.0 -0.0197024 0.0017750 0.0484890 9 C 6.0 0.0111722 0.0004717 -0.0273588 10 C 6.0 0.0240769 -0.0022777 0.0152544 11 O 8.0 -0.0168875 0.0089434 -0.0085500 12 C 6.0 -0.0074870 -0.0108464 -0.0181661 13 O 8.0 0.0133592 0.0352234 0.0012856 14 C 6.0 -0.0025257 0.0017601 0.0096056 15 C 6.0 -0.0006983 -0.0063121 -0.0039023 16 C 6.0 0.0085341 0.0033070 0.0055141 17 C 6.0 0.0042534 0.0050734 -0.0084888 18 C 6.0 -0.0047587 0.0032795 0.0136651 19 O 8.0 0.0003258 0.0021518 -0.0153841 20 O 8.0 -0.0016289 0.0142670 0.0037423 21 O 8.0 -0.0123812 0.0045950 -0.0007722 22 O 8.0 -0.0031387 0.0132524 -0.0000907 23 H 1.0 0.0039947 0.0018364 -0.0031769 24 H 1.0 0.0007734 -0.0017766 0.0021367 25 H 1.0 -0.0126316 -0.0051561 -0.0003251 26 H 1.0 -0.0002422 -0.0021008 -0.0013749 27 H 1.0 0.0008941 -0.0011379 0.0012481 28 H 1.0 -0.0008805 0.0003528 -0.0023326 29 H 1.0 -0.0022500 -0.0079914 0.0007283 30 H 1.0 0.0085616 -0.0060117 0.0000021 31 H 1.0 0.0002352 -0.0124951 0.0000049 MAXIMUM GRADIENT = 0.0484890 RMS GRADIENT = 0.0130233 NSERCH: 8 E= -146.8567293905 GRAD. MAX= 0.0484890 R.M.S.= 0.0130233 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0013340490 PREDICTED ENERGY CHANGE WAS -0.0190534326 RATIO= 0.070 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH =2432.048203 TRIM/QA LAMBDA FOR NON-TS MODES = -0.28245811 TRIM/QA STEP HAS LENGTH = 0.250000 RADIUS OF STEP TAKEN= 0.25000 CURRENT TRUST RADIUS= 0.25000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3828502707 1.0846383640 0.0928864246 C 6.0 -4.3896701880 0.3897612551 0.0656506110 C 6.0 -4.4955245425 -1.0580455267 0.0323114862 C 6.0 -3.3758751195 -1.8483122246 -0.0045226349 C 6.0 -2.0525468658 -1.2914747270 -0.0639878094 C 6.0 -1.9228078962 0.1112759133 0.0291462707 C 6.0 -3.0353758274 0.9598656889 0.0323253680 C 6.0 -0.8503052611 -2.1335634140 0.0128281217 C 6.0 0.4110255883 -1.3435812879 -0.0452960645 C 6.0 0.4745272566 0.0307190155 -0.0039240775 O 8.0 -0.7148331969 0.7797829044 -0.0227867050 C 6.0 1.6583189123 0.8768663473 -0.0291857920 O 8.0 -3.4108523185 -3.2122082926 -0.0223148981 C 6.0 2.9265945615 0.2414488121 -0.0117641287 C 6.0 4.0795151303 1.0170746598 -0.0122215504 C 6.0 4.0047329632 2.4389869732 -0.0018900872 C 6.0 2.7481929282 3.0630964242 -0.0179457416 C 6.0 1.5868494877 2.2882619314 -0.0099100997 O 8.0 -0.7877377435 -3.3402845193 -0.0525786758 O 8.0 1.5463731262 -2.1026413686 -0.0195603447 O 8.0 5.1196544969 3.2282533756 -0.0109681206 O 8.0 5.3556262604 0.4939472008 -0.0108076763 H 1.0 -5.5004871785 -1.4732233115 0.0677515560 H 1.0 -2.9417443260 2.0428984875 0.0956009688 H 1.0 -4.3490221377 -3.5520792577 -0.0082817164 H 1.0 3.0110786568 -0.8488675937 -0.0126375274 H 1.0 2.7097037350 4.1530857454 -0.0096803851 H 1.0 0.6092678464 2.7755905385 -0.0141959156 H 1.0 1.2852312304 -3.0918504278 -0.0238171368 H 1.0 5.9519422627 2.6689873961 -0.0087767023 H 1.0 5.3398884294 -0.4986790820 -0.0116770171 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.2124367 * 2.3199376 * 3.5552267 4.0940742 2 C 1.2124367 * 0.0000000 1.4520541 * 2.4579824 * 2.8819275 * 3 C 2.3199376 * 1.4520541 * 0.0000000 1.3709460 * 2.4559932 * 4 C 3.5552267 2.4579824 * 1.3709460 * 0.0000000 1.4369418 * 5 C 4.0940742 2.8819275 * 2.4559932 * 1.4369418 * 0.0000000 6 C 3.5949118 2.4828001 * 2.8259854 * 2.4397794 * 1.4118128 * 7 C 2.3515680 * 1.4697765 * 2.4907830 * 2.8289858 * 2.4584065 * 8 C 5.5594241 4.3470751 3.8006239 2.5416869 * 1.4698296 * 9 C 6.2836568 5.1052390 4.9154641 3.8206063 2.4641943 * 10 C 5.9522256 4.8779267 5.0880385 4.2844320 2.8527018 * 11 O 4.6793910 3.6965342 4.2040785 3.7401018 2.4660259 * 12 C 7.0452916 6.0683142 6.4511592 5.7245363 4.2980739 13 O 4.7291583 3.7336319 2.4124500 * 1.3644605 * 2.3528595 * 14 C 8.3527716 7.3181773 7.5351496 6.6399004 5.2100318 15 C 9.4631903 8.4927431 8.8226647 7.9870736 6.5524243 16 C 9.4852497 8.6411742 9.1915605 8.5354740 7.1141296 17 C 8.3690169 7.6225192 8.3341334 7.8502436 6.4816288 18 C 7.0736123 6.2712679 6.9422496 6.4606432 5.1051586 19 O 6.3809217 5.1866306 4.3547106 2.9877660 * 2.4077985 * 20 O 7.6279442 6.4386289 6.1317533 4.9288373 3.6894702 21 O 10.7195372 9.9242211 10.5273881 9.8967461 8.4776899 22 O 10.7552102 9.7461533 9.9727485 9.0402066 7.6204717 23 H 2.5606887 * 2.1690160 * 1.0879239 * 2.1586782 * 3.4552395 24 H 2.6224546 * 2.1977828 * 3.4690189 3.9166331 3.4545890 25 H 4.7516509 3.9427433 2.4986626 * 1.9621038 * 3.2229233 26 H 8.6143847 7.5040931 7.5096516 6.4646836 5.0831920 27 H 8.6553636 8.0355085 8.8922982 8.5469921 7.2336173 28 H 6.2270591 5.5396695 6.3841862 6.1042555 4.8609420 29 H 7.8689255 6.6583880 6.1283481 4.8241758 3.7925887 30 H 11.4454366 10.5900595 11.0924310 10.3640818 8.9308541 31 H 10.8395089 9.7703437 9.8514047 8.8196426 7.4350091 6 C 7 C 8 C 9 C 10 C 1 O 3.5949118 2.3515680 * 5.5594241 6.2836568 5.9522256 2 C 2.4828001 * 1.4697765 * 4.3470751 5.1052390 4.8779267 3 C 2.8259854 * 2.4907830 * 3.8006239 4.9154641 5.0880385 4 C 2.4397794 * 2.8289858 * 2.5416869 * 3.8206063 4.2844320 5 C 1.4118128 * 2.4584065 * 1.4698296 * 2.4641943 * 2.8527018 * 6 C 0.0000000 1.3992577 * 2.4879373 * 2.7511688 * 2.3989162 * 7 C 1.3992577 * 0.0000000 3.7873760 4.1460313 3.6309843 8 C 2.4879373 * 3.7873760 0.0000000 1.4894313 * 2.5376328 * 9 C 2.7511688 * 4.1460313 1.4894313 * 0.0000000 1.3763885 * 10 C 2.3989162 * 3.6309843 2.5376328 * 1.3763885 * 0.0000000 11 O 1.3815938 * 2.3281721 * 2.9167118 * 2.4034850 * 1.4057136 * 12 C 3.6625129 4.6948315 3.9188835 2.5468388 * 1.4553234 * 13 O 3.6417677 4.1892922 2.7786887 * 4.2542973 5.0609377 14 C 4.8513218 6.0052608 4.4616432 2.9734714 * 2.4611182 * 15 C 6.0704254 7.1152604 5.8506647 4.3625229 3.7374997 16 C 6.3682763 7.1938934 6.6693200 5.2177044 4.2734191 17 C 5.5257317 6.1543297 6.3210292 4.9881768 3.7901273 18 C 4.1301923 4.8095101 5.0490375 3.8176039 2.5167035 * 19 O 3.6343270 4.8528731 1.2101110 * 2.3289290 * 3.5999090 20 O 4.1157040 5.5112671 2.3970967 * 1.3659607 * 2.3875353 * 21 O 7.7015216 8.4647491 8.0243420 6.5630813 5.6392803 22 O 7.2885964 8.4040381 6.7392846 5.2751091 4.9030353 23 H 3.9130445 3.4638059 4.6971542 5.9140147 6.1617999 24 H 2.1849058 * 1.0889126 * 4.6715953 4.7675112 3.9660664 25 H 4.3940969 4.6994641 3.7754010 5.2475602 6.0085848 26 H 5.0266150 6.3113509 4.0695673 2.6469009 * 2.6847424 * 27 H 6.1479995 6.5730022 7.2246888 5.9580650 4.6893448 28 H 3.6758480 4.0721553 5.1216088 4.1240567 2.7481958 * 29 H 4.5336893 5.9234450 2.3409769 * 1.9547741 * 3.2261551 30 H 8.2797957 9.1484793 8.3267960 6.8413302 6.0796841 31 H 7.2883791 8.5014317 6.4024952 5.0008678 4.8940844 11 O 12 C 13 O 14 C 15 C 1 O 4.6793910 7.0452916 4.7291583 8.3527716 9.4631903 2 C 3.6965342 6.0683142 3.7336319 7.3181773 8.4927431 3 C 4.2040785 6.4511592 2.4124500 * 7.5351496 8.8226647 4 C 3.7401018 5.7245363 1.3644605 * 6.6399004 7.9870736 5 C 2.4660259 * 4.2980739 2.3528595 * 5.2100318 6.5524243 6 C 1.3815938 * 3.6625129 3.6417677 4.8513218 6.0704254 7 C 2.3281721 * 4.6948315 4.1892922 6.0052608 7.1152604 8 C 2.9167118 * 3.9188835 2.7786887 * 4.4616432 5.8506647 9 C 2.4034850 * 2.5468388 * 4.2542973 2.9734714 * 4.3625229 10 C 1.4057136 * 1.4553234 * 5.0609377 2.4611182 * 3.7374997 11 O 0.0000000 2.3751457 * 4.8171063 3.6810218 4.8002286 12 C 2.3751457 * 0.0000000 6.5128393 1.4186550 * 2.4253118 * 13 O 4.8171063 6.5128393 0.0000000 7.2174159 8.6018917 14 C 3.6810218 1.4186550 * 7.2174159 0.0000000 1.3895400 * 15 C 4.8002286 2.4253118 * 8.6018917 1.3895400 * 0.0000000 16 C 5.0027692 2.8189758 * 9.3234827 2.4477855 * 1.4239149 * 17 C 4.1480229 2.4428577 * 8.7927986 2.8272886 * 2.4410360 * 18 C 2.7519844 * 1.4133354 * 7.4318470 2.4462960 * 2.7980894 * 19 O 4.1208201 4.8752540 2.6264138 * 5.1601108 6.5328675 20 O 3.6635276 2.9816255 * 5.0798849 2.7202630 * 4.0186429 21 O 6.3274319 4.1845187 10.6887428 3.7054708 2.4436045 * 22 O 6.0771970 3.7171288 9.5177134 2.4421203 * 1.3791751 * 23 H 5.2902475 7.5353051 2.7200652 * 8.6001238 9.8987082 24 H 2.5629299 * 4.7471870 5.2773207 6.1395561 7.0966206 25 H 5.6544292 7.4635208 0.9979338 * 8.2052097 9.5873575 26 H 4.0663281 2.1928042 * 6.8430016 1.0935850 * 2.1501854 * 27 H 4.8069530 3.4408435 9.5764776 3.9176459 3.4221273 28 H 2.3951128 * 2.1693055 * 7.2121541 3.4339312 3.8903725 29 H 4.3577292 3.9862183 4.6976259 3.7155219 4.9690464 30 H 6.9292990 4.6526676 11.0566979 3.8788763 2.4969603 * 31 H 6.1882342 3.9301890 9.1618130 2.5242378 * 1.9713068 * 16 C 17 C 18 C 19 O 20 O 1 O 9.4852497 8.3690169 7.0736123 6.3809217 7.6279442 2 C 8.6411742 7.6225192 6.2712679 5.1866306 6.4386289 3 C 9.1915605 8.3341334 6.9422496 4.3547106 6.1317533 4 C 8.5354740 7.8502436 6.4606432 2.9877660 * 4.9288373 5 C 7.1141296 6.4816288 5.1051586 2.4077985 * 3.6894702 6 C 6.3682763 5.5257317 4.1301923 3.6343270 4.1157040 7 C 7.1938934 6.1543297 4.8095101 4.8528731 5.5112671 8 C 6.6693200 6.3210292 5.0490375 1.2101110 * 2.3970967 * 9 C 5.2177044 4.9881768 3.8176039 2.3289290 * 1.3659607 * 10 C 4.2734191 3.7901273 2.5167035 * 3.5999090 2.3875353 * 11 O 5.0027692 4.1480229 2.7519844 * 4.1208201 3.6635276 12 C 2.8189758 * 2.4428577 * 1.4133354 * 4.8752540 2.9816255 * 13 O 9.3234827 8.7927986 7.4318470 2.6264138 * 5.0798849 14 C 2.4477855 * 2.8272886 * 2.4462960 * 5.1601108 2.7202630 * 15 C 1.4239149 * 2.4410360 * 2.7980894 * 6.5328675 4.0186429 16 C 0.0000000 1.4030906 * 2.4225901 * 7.5080173 5.1643231 17 C 1.4030906 * 0.0000000 1.3961202 * 7.3148679 5.3036987 18 C 2.4225901 * 1.3961202 * 0.0000000 6.1090932 4.3911005 19 O 7.5080173 7.3148679 6.1090932 0.0000000 2.6421439 * 20 O 5.1643231 5.3036987 4.3911005 2.6421439 * 0.0000000 21 O 1.3660432 * 2.3772159 * 3.6557210 8.8342914 6.4176984 22 O 2.3681579 * 3.6605037 4.1741160 7.2418229 4.6100714 23 H 10.2790782 9.4141523 8.0240354 5.0705428 7.0754527 24 H 6.9584436 5.7817889 4.5364631 5.8000311 6.1108069 25 H 10.2799873 9.7021186 8.3273141 3.5678517 6.0709705 26 H 3.4347419 3.9207907 3.4452892 4.5431002 1.9280454 * 27 H 2.1483240 * 1.0907000 * 2.1767796 * 8.2694942 6.3629834 28 H 3.4121308 2.1581645 * 1.0923248 * 6.2735178 4.9674281 29 H 6.1633053 6.3264257 5.3885783 2.0880007 * 1.0231069 * 30 H 1.9607579 * 3.2279120 4.3816650 9.0297594 6.4944281 31 H 3.2268588 4.4049029 4.6746491 6.7545686 4.1186789 21 O 22 O 23 H 24 H 25 H 1 O 10.7195372 10.7552102 2.5606887 * 2.6224546 * 4.7516509 2 C 9.9242211 9.7461533 2.1690160 * 2.1977828 * 3.9427433 3 C 10.5273881 9.9727485 1.0879239 * 3.4690189 2.4986626 * 4 C 9.8967461 9.0402066 2.1586782 * 3.9166331 1.9621038 * 5 C 8.4776899 7.6204717 3.4552395 3.4545890 3.2229233 6 C 7.7015216 7.2885964 3.9130445 2.1849058 * 4.3940969 7 C 8.4647491 8.4040381 3.4638059 1.0889126 * 4.6994641 8 C 8.0243420 6.7392846 4.6971542 4.6715953 3.7754010 9 C 6.5630813 5.2751091 5.9140147 4.7675112 5.2475602 10 C 5.6392803 4.9030353 6.1617999 3.9660664 6.0085848 11 O 6.3274319 6.0771970 5.2902475 2.5629299 * 5.6544292 12 C 4.1845187 3.7171288 7.5353051 4.7471870 7.4635208 13 O 10.6887428 9.5177134 2.7200652 * 5.2773207 0.9979338 * 14 C 3.7054708 2.4421203 * 8.6001238 6.1395561 8.2052097 15 C 2.4436045 * 1.3791751 * 9.8987082 7.0966206 9.5873575 16 C 1.3660432 * 2.3681579 * 10.2790782 6.9584436 10.2799873 17 C 2.3772159 * 3.6605037 9.4141523 5.7817889 9.7021186 18 C 3.6557210 4.1741160 8.0240354 4.5364631 8.3273141 19 O 8.8342914 7.2418229 5.0705428 5.8000311 3.5678517 20 O 6.4176984 4.6100714 7.0754527 6.1108069 6.0709705 21 O 0.0000000 2.7444695 * 11.6145378 8.1487775 11.6459759 22 O 2.7444695 * 0.0000000 11.0331831 8.4413821 10.5143015 23 H 11.6145378 11.0331831 0.0000000 4.3486841 2.3776658 * 24 H 8.1487775 8.4413821 4.3486841 0.0000000 5.7701818 25 H 11.6459759 10.5143015 2.3776658 * 5.7701818 0.0000000 26 H 4.5900992 2.7018620 * 8.5348131 6.6189220 7.8408199 27 H 2.5813135 * 4.5155511 9.9533203 6.0334766 10.4496498 28 H 4.5330455 5.2662915 7.4423277 3.6274758 8.0389103 29 H 7.3923392 5.4245949 6.9766979 6.6518591 5.6530402 30 H 1.0027393 * 2.2553041 * 12.1787481 8.9163077 12.0337666 31 H 3.7334339 0.9927514 * 10.8843828 8.6635193 10.1586541 26 H 27 H 28 H 29 H 30 H 1 O 8.6143847 8.6553636 6.2270591 7.8689255 11.4454366 2 C 7.5040931 8.0355085 5.5396695 6.6583880 10.5900595 3 C 7.5096516 8.8922982 6.3841862 6.1283481 11.0924310 4 C 6.4646836 8.5469921 6.1042555 4.8241758 10.3640818 5 C 5.0831920 7.2336173 4.8609420 3.7925887 8.9308541 6 C 5.0266150 6.1479995 3.6758480 4.5336893 8.2797957 7 C 6.3113509 6.5730022 4.0721553 5.9234450 9.1484793 8 C 4.0695673 7.2246888 5.1216088 2.3409769 * 8.3267960 9 C 2.6469009 * 5.9580650 4.1240567 1.9547741 * 6.8413302 10 C 2.6847424 * 4.6893448 2.7481958 * 3.2261551 6.0796841 11 O 4.0663281 4.8069530 2.3951128 * 4.3577292 6.9292990 12 C 2.1928042 * 3.4408435 2.1693055 * 3.9862183 4.6526676 13 O 6.8430016 9.5764776 7.2121541 4.6976259 11.0566979 14 C 1.0935850 * 3.9176459 3.4339312 3.7155219 3.8788763 15 C 2.1501854 * 3.4221273 3.8903725 4.9690464 2.4969603 * 16 C 3.4347419 2.1483240 * 3.4121308 6.1633053 1.9607579 * 17 C 3.9207907 1.0907000 * 2.1581645 * 6.3264257 3.2279120 18 C 3.4452892 2.1767796 * 1.0923248 * 5.3885783 4.3816650 19 O 4.5431002 8.2694942 6.2735178 2.0880007 * 9.0297594 20 O 1.9280454 * 6.3629834 4.9674281 1.0231069 * 6.4944281 21 O 4.5900992 2.5813135 * 4.5330455 7.3923392 1.0027393 * 22 O 2.7018620 * 4.5155511 5.2662915 5.4245949 2.2553041 * 23 H 8.5348131 9.9533203 7.4423277 6.9766979 12.1787481 24 H 6.6189220 6.0334766 3.6274758 6.6518591 8.9163077 25 H 7.8408199 10.4496498 8.0389103 5.6530402 12.0337666 26 H 0.0000000 5.0110251 4.3480334 2.8301319 * 4.5851933 27 H 5.0110251 0.0000000 2.5118408 * 7.3836591 3.5657621 28 H 4.3480334 2.5118408 * 0.0000000 5.9062579 5.3437406 29 H 2.8301319 * 7.3836591 5.9062579 0.0000000 7.4138836 30 H 4.5851933 3.5657621 5.3437406 7.4138836 0.0000000 31 H 2.3549921 * 5.3438555 5.7532268 4.8129959 3.2262562 31 H 1 O 10.8395089 2 C 9.7703437 3 C 9.8514047 4 C 8.8196426 5 C 7.4350091 6 C 7.2883791 7 C 8.5014317 8 C 6.4024952 9 C 5.0008678 10 C 4.8940844 11 O 6.1882342 12 C 3.9301890 13 O 9.1618130 14 C 2.5242378 * 15 C 1.9713068 * 16 C 3.2268588 17 C 4.4049029 18 C 4.6746491 19 O 6.7545686 20 O 4.1186789 21 O 3.7334339 22 O 0.9927514 * 23 H 10.8843828 24 H 8.6635193 25 H 10.1586541 26 H 2.3549921 * 27 H 5.3438555 28 H 5.7532268 29 H 4.8129959 30 H 3.2262562 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 79.79% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 79.79% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 1.00E-04 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8519758093 -146.8519758093 0.047659528 0.015677741 0 0 2 1 -146.8689525319 -0.0169767226 0.033663097 0.003895525 0 0 3 2 -146.8726505735 -0.0036980416 0.009298882 0.001396703 0 0 4 3 -146.8729039088 -0.0002533353 0.010785237 0.000785799 0 0 5 4 -146.8730237122 -0.0001198034 0.004472879 0.000398636 0 0 6 5 -146.8730433180 -0.0000196059 0.007538484 0.000322355 0 0 7 6 -146.8730638645 -0.0000205464 0.004681582 0.000207570 0 0 8 7 -146.8730724414 -0.0000085769 0.005403164 0.000181737 0 0 9 8 -146.8730796988 -0.0000072574 0.003174192 0.000132835 0 0 10 9 -146.8730831749 -0.0000034761 0.002491011 0.000094860 0 0 11 10 -146.8730853611 -0.0000021862 0.001762195 0.000071001 0 0 12 11 -146.8730865307 -0.0000011696 0.001107150 0.000048857 0 0 13 12 -146.8730870997 -0.0000005690 0.000486927 0.000029956 0 0 14 13 -146.8730872990 -0.0000001993 0.000253509 0.000019450 0 0 15 14 -146.8730873727 -0.0000000737 0.000177251 0.000012862 0 0 16 15 -146.8730874061 -0.0000000333 0.000145140 0.000007187 0 0 17 16 -146.8730874220 -0.0000000159 0.000101669 0.000004281 0 0 18 17 -146.8730874288 -0.0000000068 0.000069729 0.000003175 0 0 19 18 -146.8730874316 -0.0000000028 0.000042558 0.000002115 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-PM6 ENERGY IS -146.8730874316 AFTER 19 ITERATIONS HEAT OF FORMATION IS -183.44574 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.549 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.12 TOTAL CPU TIME = 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 80.33% NSERCH= 9 ENERGY= -146.8730874 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0093818 -0.0137440 -0.0015100 2 C 6.0 0.0042879 0.0029339 0.0046851 3 C 6.0 -0.0029720 0.0177891 -0.0029243 4 C 6.0 0.0091897 0.0043083 0.0057466 5 C 6.0 -0.0080132 -0.0038734 -0.0199231 6 C 6.0 0.0013877 0.0001668 0.0131989 7 C 6.0 -0.0092294 -0.0074245 -0.0076492 8 C 6.0 -0.0016542 -0.0059167 0.0221122 9 C 6.0 0.0013490 0.0035374 -0.0109882 10 C 6.0 -0.0007454 -0.0017034 0.0054683 11 O 8.0 -0.0033736 0.0023914 -0.0039105 12 C 6.0 -0.0016243 0.0024221 -0.0051262 13 O 8.0 0.0003599 -0.0041072 -0.0003585 14 C 6.0 0.0004366 -0.0016616 0.0020320 15 C 6.0 -0.0004003 0.0010304 -0.0010868 16 C 6.0 -0.0022721 0.0005606 0.0028404 17 C 6.0 -0.0014928 -0.0019283 -0.0030374 18 C 6.0 0.0018051 0.0017121 0.0033334 19 O 8.0 0.0008579 0.0060639 -0.0065298 20 O 8.0 0.0003198 0.0001497 0.0013558 21 O 8.0 0.0023197 0.0002564 -0.0006012 22 O 8.0 0.0007864 -0.0014693 -0.0001221 23 H 1.0 0.0006171 -0.0005927 0.0005432 24 H 1.0 -0.0012813 -0.0003675 0.0020115 25 H 1.0 0.0003988 0.0013179 -0.0000835 26 H 1.0 -0.0007795 -0.0004170 -0.0000709 27 H 1.0 0.0010226 0.0000360 0.0005429 28 H 1.0 -0.0003947 0.0002482 -0.0003848 29 H 1.0 -0.0009084 -0.0005872 0.0004423 30 H 1.0 0.0005761 -0.0001208 -0.0000270 31 H 1.0 0.0000448 -0.0010107 0.0000211 MAXIMUM GRADIENT = 0.0221122 RMS GRADIENT = 0.0052760 NSERCH: 9 E= -146.8730874316 GRAD. MAX= 0.0221122 R.M.S.= 0.0052760 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0163580411 PREDICTED ENERGY CHANGE WAS -0.0225659495 RATIO= 0.725 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 990.648935 TRIM/QA LAMBDA FOR NON-TS MODES = -0.07533030 TRIM/QA STEP HAS LENGTH = 0.250000 RADIUS OF STEP TAKEN= 0.25000 CURRENT TRUST RADIUS= 0.25000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3641767275 1.1206627036 0.0990759223 C 6.0 -4.4110708105 0.3827112982 0.0239255726 C 6.0 -4.4972080966 -1.0851176515 0.0609038429 C 6.0 -3.3760606097 -1.8471786315 -0.0222282934 C 6.0 -2.0440619683 -1.2800423301 -0.0140730468 C 6.0 -1.9284624263 0.1147148077 -0.0089371814 C 6.0 -3.0323015273 0.9656549890 0.0665945632 C 6.0 -0.8526671050 -2.1459776759 -0.0336941749 C 6.0 0.4004574121 -1.3529730916 -0.0263294225 C 6.0 0.4740596570 0.0259373277 -0.0158885391 O 8.0 -0.7128317923 0.7687724090 -0.0135675750 C 6.0 1.6615719130 0.8705807567 -0.0268564734 O 8.0 -3.4113034010 -3.2096215619 -0.0240402918 C 6.0 2.9279327791 0.2351211775 -0.0055339679 C 6.0 4.0732220769 1.0219301240 -0.0145029707 C 6.0 4.0064330309 2.4438966106 -0.0098581709 C 6.0 2.7491881884 3.0674498395 -0.0157155668 C 6.0 1.5901994277 2.2837461912 -0.0050272223 O 8.0 -0.7890956447 -3.3577589594 -0.0409910848 O 8.0 1.5410601587 -2.1022031530 -0.0208209146 O 8.0 5.1196039631 3.2364333832 -0.0080366011 O 8.0 5.3479823326 0.4965604938 -0.0092984257 H 1.0 -5.5140647961 -1.4787589621 0.0663422276 H 1.0 -2.9402120485 2.0534475084 0.0926727566 H 1.0 -4.3531515443 -3.5504850573 -0.0074424980 H 1.0 3.0429694798 -0.8535980004 -0.0151162917 H 1.0 2.6969625319 4.1582444949 -0.0106433837 H 1.0 0.6184780235 2.7840589017 -0.0168577890 H 1.0 1.2917925538 -3.0946466562 -0.0243673620 H 1.0 5.9599732294 2.6796562944 -0.0084510464 H 1.0 5.3336717401 -0.5014875804 -0.0114665910 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.2077379 * 2.3703499 * 3.5742695 4.0987009 2 C 1.2077379 * 0.0000000 1.4708191 * 2.4588179 * 2.8929093 * 3 C 2.3703499 * 1.4708191 * 0.0000000 1.3581677 * 2.4620201 * 4 C 3.5742695 2.4588179 * 1.3581677 * 0.0000000 1.4477329 * 5 C 4.0987009 2.8929093 * 2.4620201 * 1.4477329 * 0.0000000 6 C 3.5815822 2.4972478 * 2.8360060 * 2.4381844 * 1.3995489 * 7 C 2.3372472 * 1.4975476 * 2.5202484 * 2.8351530 * 2.4548485 * 8 C 5.5715605 4.3657559 3.7969793 2.5410484 * 1.4729734 * 9 C 6.2742017 5.1152644 4.9057602 3.8087195 2.4456378 * 10 C 5.9410979 4.8983030 5.0944915 4.2815920 2.8366393 * 11 O 4.6659967 3.7185240 4.2147311 3.7331036 2.4433207 * 12 C 7.0313259 6.0924203 6.4624322 5.7239828 4.2845146 13 O 4.7518663 3.7291676 2.3874508 * 1.3628999 * 2.3648942 * 14 C 8.3399165 7.3405466 7.5418938 6.6390198 5.1977423 15 C 9.4385987 8.5084254 8.8259623 7.9827099 6.5360723 16 C 9.4642032 8.6662562 9.2071093 8.5390100 7.1046625 17 C 8.3444501 7.6471368 8.3522420 7.8531706 6.4711620 18 C 7.0517337 6.2952376 6.9577382 6.4597658 5.0900419 19 O 6.4036901 5.2071140 4.3503309 2.9957625 * 2.4274619 * 20 O 7.6212555 6.4501678 6.1238734 4.9237299 3.6781918 21 O 10.6956821 9.9487945 10.5434164 9.9004863 8.4685712 22 O 10.7308714 9.7597738 9.9716803 9.0333939 7.6025430 23 H 2.6039453 * 2.1641318 * 1.0904039 * 2.1713221 * 3.4766183 24 H 2.5972549 * 2.2269960 * 3.5036891 3.9265825 3.4534959 25 H 4.7804957 3.9337479 2.4705182 * 1.9637154 * 3.2383404 26 H 8.6365996 7.5559713 7.5441141 6.4954754 5.1048746 27 H 8.6151557 8.0486014 8.9024747 8.5408929 7.2147272 28 H 6.2106751 5.5735532 6.4145786 6.1159406 4.8586053 29 H 7.8794669 6.6795959 6.1284587 4.8316699 3.7974755 30 H 11.4314651 10.6224083 11.1144489 10.3756423 8.9299398 31 H 10.8207002 9.7848387 9.8484547 8.8130833 7.4187000 6 C 7 C 8 C 9 C 10 C 1 O 3.5815822 2.3372472 * 5.5715605 6.2742017 5.9410979 2 C 2.4972478 * 1.4975476 * 4.3657559 5.1152644 4.8983030 3 C 2.8360060 * 2.5202484 * 3.7969793 4.9057602 5.0944915 4 C 2.4381844 * 2.8351530 * 2.5410484 * 3.8087195 4.2815920 5 C 1.3995489 * 2.4548485 * 1.4729734 * 2.4456378 * 2.8366393 * 6 C 0.0000000 1.3958026 * 2.5037330 * 2.7528672 * 2.4041718 * 7 C 1.3958026 * 0.0000000 3.8004108 4.1434895 3.6310386 8 C 2.5037330 * 3.8004108 0.0000000 1.4829806 * 2.5451396 * 9 C 2.7528672 * 4.1434895 1.4829806 * 0.0000000 1.3809128 * 10 C 2.4041718 * 3.6310386 2.5451396 * 1.3809128 * 0.0000000 11 O 1.3804241 * 2.3291905 * 2.9181719 * 2.3961176 * 1.4001859 * 12 C 3.6687874 4.6957662 3.9269669 2.5562867 * 1.4573017 * 13 O 3.6400904 4.1934224 2.7709297 * 4.2398902 5.0561798 14 C 4.8578888 6.0052706 4.4680376 2.9850641 * 2.4627948 * 15 C 6.0698672 7.1062092 5.8566537 4.3737290 3.7344308 16 C 6.3755841 7.1926926 6.6841879 5.2363681 4.2806804 17 C 5.5316458 6.1522305 6.3366798 5.0056756 3.7982902 18 C 4.1334844 4.8072871 5.0587422 3.8264431 2.5186478 * 19 O 3.6547583 4.8719047 1.2134696 * 2.3311838 * 3.6118682 20 O 4.1173357 5.5077248 2.3941621 * 1.3646797 * 2.3806504 * 21 O 7.7084608 8.4625982 8.0398401 6.5828057 5.6469840 22 O 7.2864569 8.3937457 6.7403009 5.2819568 4.8965959 23 H 3.9244579 3.4834334 4.7099699 5.9165854 6.1748285 24 H 2.1892114 * 1.0919950 * 4.6913734 4.7726235 3.9723840 25 H 4.3946342 4.7059162 3.7718326 5.2370043 6.0077314 26 H 5.0648596 6.3423399 4.1044579 2.6893068 * 2.7153049 * 27 H 6.1436708 6.5591966 7.2348890 5.9705696 4.6922582 28 H 3.6894940 4.0794299 5.1448821 4.1427837 2.7619001 * 29 H 4.5464581 5.9322941 2.3449450 * 1.9565043 * 3.2259577 30 H 8.2949588 9.1544764 8.3486196 6.8680882 6.0940567 31 H 7.2882305 8.4940043 6.4012210 5.0061814 4.8881516 11 O 12 C 13 O 14 C 15 C 1 O 4.6659967 7.0313259 4.7518663 8.3399165 9.4385987 2 C 3.7185240 6.0924203 3.7291676 7.3405466 8.5084254 3 C 4.2147311 6.4624322 2.3874508 * 7.5418938 8.8259623 4 C 3.7331036 5.7239828 1.3628999 * 6.6390198 7.9827099 5 C 2.4433207 * 4.2845146 2.3648942 * 5.1977423 6.5360723 6 C 1.3804241 * 3.6687874 3.6400904 4.8578888 6.0698672 7 C 2.3291905 * 4.6957662 4.1934224 6.0052706 7.1062092 8 C 2.9181719 * 3.9269669 2.7709297 * 4.4680376 5.8566537 9 C 2.3961176 * 2.5562867 * 4.2398902 2.9850641 * 4.3737290 10 C 1.4001859 * 1.4573017 * 5.0561798 2.4627948 * 3.7344308 11 O 0.0000000 2.3766225 * 4.8072318 3.6796759 4.7927447 12 C 2.3766225 * 0.0000000 6.5101554 1.4170157 * 2.4164262 * 13 O 4.8072318 6.5101554 0.0000000 7.2147426 8.5979208 14 C 3.6796759 1.4170157 * 7.2147426 0.0000000 1.3895454 * 15 C 4.7927447 2.4164262 * 8.5979208 1.3895454 * 0.0000000 16 C 5.0077455 2.8238246 * 9.3265901 2.4580216 * 1.4235417 * 17 C 4.1556594 2.4513806 * 8.7950754 2.8379815 * 2.4366407 * 18 C 2.7566594 * 1.4151350 * 7.4291642 2.4467111 * 2.7852596 * 19 O 4.1273271 4.8872107 2.6264435 * 5.1697529 6.5440440 20 O 3.6500113 2.9752317 * 5.0746715 2.7178547 * 4.0214540 21 O 6.3329841 4.1899402 10.6924394 3.7163563 2.4492818 * 22 O 6.0669255 3.7053773 9.5111035 2.4341332 * 1.3787872 * 23 H 5.3018507 7.5510162 2.7250064 * 8.6145153 9.9083829 24 H 2.5734995 * 4.7528809 5.2853992 6.1441907 7.0896948 25 H 5.6487123 7.4647906 1.0017691 * 8.2064004 9.5870122 26 H 4.0912261 2.2093414 * 6.8708489 1.0948218 * 2.1398660 * 27 H 4.8078298 3.4468869 9.5706083 3.9299198 3.4249924 28 H 2.4153212 * 2.1793447 * 7.2224231 3.4395920 3.8781903 29 H 4.3525443 3.9824329 4.7045011 3.7100759 4.9681638 30 H 6.9410252 4.6636195 11.0681824 3.8947439 2.5115578 * 31 H 6.1784925 3.9200925 9.1547112 2.5159904 * 1.9772567 * 16 C 17 C 18 C 19 O 20 O 1 O 9.4642032 8.3444501 7.0517337 6.4036901 7.6212555 2 C 8.6662562 7.6471368 6.2952376 5.2071140 6.4501678 3 C 9.2071093 8.3522420 6.9577382 4.3503309 6.1238734 4 C 8.5390100 7.8531706 6.4597658 2.9957625 * 4.9237299 5 C 7.1046625 6.4711620 5.0900419 2.4274619 * 3.6781918 6 C 6.3755841 5.5316458 4.1334844 3.6547583 4.1173357 7 C 7.1926926 6.1522305 4.8072871 4.8719047 5.5077248 8 C 6.6841879 6.3366798 5.0587422 1.2134696 * 2.3941621 * 9 C 5.2363681 5.0056756 3.8264431 2.3311838 * 1.3646797 * 10 C 4.2806804 3.7982902 2.5186478 * 3.6118682 2.3806504 * 11 O 5.0077455 4.1556594 2.7566594 * 4.1273271 3.6500113 12 C 2.8238246 * 2.4513806 * 1.4151350 * 4.8872107 2.9752317 * 13 O 9.3265901 8.7950754 7.4291642 2.6264435 * 5.0746715 14 C 2.4580216 * 2.8379815 * 2.4467111 * 5.1697529 2.7178547 * 15 C 1.4235417 * 2.4366407 * 2.7852596 * 6.5440440 4.0214540 16 C 0.0000000 1.4033950 * 2.4215401 * 7.5271025 5.1715768 17 C 1.4033950 * 0.0000000 1.3991285 * 7.3350801 5.3089464 18 C 2.4215401 * 1.3991285 * 0.0000000 6.1228195 4.3862530 19 O 7.5271025 7.3350801 6.1228195 0.0000000 2.6469706 * 20 O 5.1715768 5.3089464 4.3862530 2.6469706 * 0.0000000 21 O 1.3664799 * 2.3764438 * 3.6557240 8.8542188 6.4270661 22 O 2.3647141 * 3.6555771 4.1611277 7.2471035 4.6093776 23 H 10.2972284 9.4316540 8.0394097 5.0860097 7.0831538 24 H 6.9583648 5.7800713 4.5373132 5.8246307 6.1126192 25 H 10.2866550 9.7077474 8.3283660 3.5694206 6.0695495 26 H 3.4353690 3.9320381 3.4573937 4.5777958 1.9531459 * 27 H 2.1572441 * 1.0920560 * 2.1768555 * 8.2851572 6.3662720 28 H 3.4049961 2.1494738 * 1.0930212 * 6.3010930 4.9725979 29 H 6.1680584 6.3321016 5.3866994 2.0975224 * 1.0232747 * 30 H 1.9677154 * 3.2341270 4.3876736 9.0554609 6.5110003 31 H 3.2306119 4.4064598 4.6659569 6.7562888 4.1165860 21 O 22 O 23 H 24 H 25 H 1 O 10.6956821 10.7308714 2.6039453 * 2.5972549 * 4.7804957 2 C 9.9487945 9.7597738 2.1641318 * 2.2269960 * 3.9337479 3 C 10.5434164 9.9716803 1.0904039 * 3.5036891 2.4705182 * 4 C 9.9004863 9.0333939 2.1713221 * 3.9265825 1.9637154 * 5 C 8.4685712 7.6025430 3.4766183 3.4534959 3.2383404 6 C 7.7084608 7.2864569 3.9244579 2.1892114 * 4.3946342 7 C 8.4625982 8.3937457 3.4834334 1.0919950 * 4.7059162 8 C 8.0398401 6.7403009 4.7099699 4.6913734 3.7718326 9 C 6.5828057 5.2819568 5.9165854 4.7726235 5.2370043 10 C 5.6469840 4.8965959 6.1748285 3.9723840 6.0077314 11 O 6.3329841 6.0669255 5.3018507 2.5734995 * 5.6487123 12 C 4.1899402 3.7053773 7.5510162 4.7528809 7.4647906 13 O 10.6924394 9.5111035 2.7250064 * 5.2853992 1.0017691 * 14 C 3.7163563 2.4341332 * 8.6145153 6.1441907 8.2064004 15 C 2.4492818 * 1.3787872 * 9.9083829 7.0896948 9.5870122 16 C 1.3664799 * 2.3647141 * 10.2972284 6.9583648 10.2866550 17 C 2.3764438 * 3.6555771 9.4316540 5.7800713 9.7077474 18 C 3.6557240 4.1611277 8.0394097 4.5373132 8.3283660 19 O 8.8542188 7.2471035 5.0860097 5.8246307 3.5694206 20 O 6.4270661 4.6093776 7.0831538 6.1126192 6.0695495 21 O 0.0000000 2.7493748 * 11.6324323 8.1467927 11.6531266 22 O 2.7493748 * 0.0000000 11.0404563 8.4337691 10.5114499 23 H 11.6324323 11.0404563 0.0000000 4.3705713 2.3759657 * 24 H 8.1467927 8.4337691 4.3705713 0.0000000 5.7801800 25 H 11.6531266 10.5114499 2.3759657 * 5.7801800 0.0000000 26 H 4.5870271 2.6713379 * 8.5802271 6.6528936 7.8724751 27 H 2.5920907 * 4.5206015 9.9600554 6.0181876 10.4464650 28 H 4.5238098 5.2536575 7.4690441 3.6345653 8.0525546 29 H 7.3983094 5.4175337 6.9956426 6.6653158 5.6633443 30 H 1.0080781 * 2.2672540 * 12.2045713 8.9227609 12.0488674 31 H 3.7440473 0.9981530 * 10.8919466 8.6600053 10.1553408 26 H 27 H 28 H 29 H 30 H 1 O 8.6365996 8.6151557 6.2106751 7.8794669 11.4314651 2 C 7.5559713 8.0486014 5.5735532 6.6795959 10.6224083 3 C 7.5441141 8.9024747 6.4145786 6.1284587 11.1144489 4 C 6.4954754 8.5408929 6.1159406 4.8316699 10.3756423 5 C 5.1048746 7.2147272 4.8586053 3.7974755 8.9299398 6 C 5.0648596 6.1436708 3.6894940 4.5464581 8.2949588 7 C 6.3423399 6.5591966 4.0794299 5.9322941 9.1544764 8 C 4.1044579 7.2348890 5.1448821 2.3449450 * 8.3486196 9 C 2.6893068 * 5.9705696 4.1427837 1.9565043 * 6.8680882 10 C 2.7153049 * 4.6922582 2.7619001 * 3.2259577 6.0940567 11 O 4.0912261 4.8078298 2.4153212 * 4.3525443 6.9410252 12 C 2.2093414 * 3.4468869 2.1793447 * 3.9824329 4.6636195 13 O 6.8708489 9.5706083 7.2224231 4.7045011 11.0681824 14 C 1.0948218 * 3.9299198 3.4395920 3.7100759 3.8947439 15 C 2.1398660 * 3.4249924 3.8781903 4.9681638 2.5115578 * 16 C 3.4353690 2.1572441 * 3.4049961 6.1680584 1.9677154 * 17 C 3.9320381 1.0920560 * 2.1494738 * 6.3321016 3.2341270 18 C 3.4573937 2.1768555 * 1.0930212 * 5.3866994 4.3876736 19 O 4.5777958 8.2851572 6.3010930 2.0975224 * 9.0554609 20 O 1.9531459 * 6.3662720 4.9725979 1.0232747 * 6.5110003 21 O 4.5870271 2.5920907 * 4.5238098 7.3983094 1.0080781 * 22 O 2.6713379 * 4.5206015 5.2536575 5.4175337 2.2672540 * 23 H 8.5802271 9.9600554 7.4690441 6.9956426 12.2045713 24 H 6.6528936 6.0181876 3.6345653 6.6653158 8.9227609 25 H 7.8724751 10.4464650 8.0525546 5.6633443 12.0488674 26 H 0.0000000 5.0237741 4.3715798 2.8441177 * 4.5817945 27 H 5.0237741 0.0000000 2.4916907 * 7.3877683 3.5823828 28 H 4.3715798 2.4916907 * 0.0000000 5.9171436 5.3425220 29 H 2.8441177 * 7.3877683 5.9171436 0.0000000 7.4252770 30 H 4.5817945 3.5823828 5.3425220 7.4252770 0.0000000 31 H 2.3176091 * 5.3540022 5.7469902 4.8022315 3.2422121 31 H 1 O 10.8207002 2 C 9.7848387 3 C 9.8484547 4 C 8.8130833 5 C 7.4187000 6 C 7.2882305 7 C 8.4940043 8 C 6.4012210 9 C 5.0061814 10 C 4.8881516 11 O 6.1784925 12 C 3.9200925 13 O 9.1547112 14 C 2.5159904 * 15 C 1.9772567 * 16 C 3.2306119 17 C 4.4064598 18 C 4.6659569 19 O 6.7562888 20 O 4.1165860 21 O 3.7440473 22 O 0.9981530 * 23 H 10.8919466 24 H 8.6600053 25 H 10.1553408 26 H 2.3176091 * 27 H 5.3540022 28 H 5.7469902 29 H 4.8022315 30 H 3.2422121 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 80.13% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 80.13% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 1.00E-04 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8574154609 -146.8574154609 0.035952849 0.014752698 0 0 2 1 -146.8712608075 -0.0138453466 0.027192080 0.004442482 0 0 3 2 -146.8744539639 -0.0031931564 0.008487348 0.001312645 0 0 4 3 -146.8746384251 -0.0001844612 0.011937216 0.000924569 0 0 5 4 -146.8747389084 -0.0001004833 0.006234545 0.000670070 0 0 6 5 -146.8747606523 -0.0000217439 0.016970032 0.000542888 0 0 7 6 -146.8747963963 -0.0000357441 0.011770705 0.000286669 0 0 8 7 -146.8748125663 -0.0000161699 0.010684062 0.000212470 0 0 9 8 -146.8748231677 -0.0000106014 0.003811118 0.000111350 0 0 10 9 -146.8748262414 -0.0000030737 0.001398148 0.000070951 0 0 11 10 -146.8748273339 -0.0000010925 0.000839715 0.000049977 0 0 12 11 -146.8748277365 -0.0000004025 0.000522612 0.000027628 0 0 13 12 -146.8748278856 -0.0000001491 0.000262370 0.000012497 0 0 14 13 -146.8748279225 -0.0000000369 0.000124057 0.000007908 0 0 15 14 -146.8748279330 -0.0000000105 0.000095797 0.000005887 0 0 16 15 -146.8748279375 -0.0000000045 0.000095019 0.000004110 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8748279375 AFTER 16 ITERATIONS HEAT OF FORMATION IS -184.53796 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.498 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 80.57% NSERCH= 10 ENERGY= -146.8748279 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0117165 -0.0066367 0.0045035 2 C 6.0 -0.0110694 0.0061275 -0.0168957 3 C 6.0 0.0069947 -0.0101744 0.0125867 4 C 6.0 0.0043261 0.0070499 -0.0082296 5 C 6.0 -0.0018188 0.0093273 0.0050919 6 C 6.0 -0.0071459 0.0032450 -0.0048881 7 C 6.0 0.0047956 -0.0050028 0.0097100 8 C 6.0 0.0012720 -0.0052761 -0.0012397 9 C 6.0 -0.0041732 -0.0007734 -0.0003269 10 C 6.0 -0.0010119 0.0034138 0.0018852 11 O 8.0 -0.0025747 -0.0045702 0.0001543 12 C 6.0 0.0016348 0.0023027 -0.0052171 13 O 8.0 -0.0011282 -0.0016094 0.0015239 14 C 6.0 -0.0007947 -0.0028800 0.0037134 15 C 6.0 -0.0034897 0.0014573 -0.0015802 16 C 6.0 -0.0013750 -0.0006818 0.0008482 17 C 6.0 0.0002685 0.0003156 -0.0021336 18 C 6.0 0.0003264 0.0004445 0.0043282 19 O 8.0 0.0026592 -0.0014550 0.0004164 20 O 8.0 -0.0015296 0.0013835 0.0002122 21 O 8.0 0.0008602 0.0020410 0.0000691 22 O 8.0 -0.0009873 0.0005816 0.0001445 23 H 1.0 -0.0022439 0.0010883 -0.0019056 24 H 1.0 -0.0001639 0.0025466 -0.0013648 25 H 1.0 -0.0009671 0.0007812 -0.0000590 26 H 1.0 0.0023898 -0.0008686 -0.0007148 27 H 1.0 0.0001401 0.0011331 0.0002625 28 H 1.0 0.0000693 0.0020670 -0.0008784 29 H 1.0 -0.0006022 -0.0010435 0.0000260 30 H 1.0 0.0031895 -0.0007859 -0.0000171 31 H 1.0 0.0004326 -0.0035479 -0.0000253 MAXIMUM GRADIENT = 0.0168957 RMS GRADIENT = 0.0042967 NSERCH: 10 E= -146.8748279375 GRAD. MAX= 0.0168957 R.M.S.= 0.0042967 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0017405058 PREDICTED ENERGY CHANGE WAS -0.0069484783 RATIO= 0.250 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 997.442852 TRIM/QA LAMBDA FOR NON-TS MODES = -0.06728064 TRIM/QA STEP HAS LENGTH = 0.250000 RADIUS OF STEP TAKEN= 0.25000 CURRENT TRUST RADIUS= 0.25000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3955500440 1.1447226315 0.0888832529 C 6.0 -4.4014480101 0.3878906489 0.0808852471 C 6.0 -4.5043120205 -1.0713032634 0.0220168035 C 6.0 -3.3872333692 -1.8516146017 -0.0131210823 C 6.0 -2.0486421791 -1.2909815695 0.0029321889 C 6.0 -1.9236178047 0.1069997674 -0.0165986791 C 6.0 -3.0255334452 0.9684856100 0.0377692447 C 6.0 -0.8418480462 -2.1259175254 -0.0556630309 C 6.0 0.4172522857 -1.3523464453 -0.0125322416 C 6.0 0.4775552151 0.0231956955 -0.0284007414 O 8.0 -0.7020526549 0.7677000600 -0.0104814605 C 6.0 1.6630491608 0.8698553460 -0.0018535353 O 8.0 -3.4163773541 -3.2060880910 -0.0276857921 C 6.0 2.9298685042 0.2454498449 -0.0211259794 C 6.0 4.0849190527 1.0132835697 -0.0068138548 C 6.0 4.0034224374 2.4335146376 -0.0181117750 C 6.0 2.7466834299 3.0596754865 -0.0032103300 C 6.0 1.5846088394 2.2800076275 -0.0248914187 O 8.0 -0.7944230090 -3.3460596707 -0.0325570586 O 8.0 1.5548592964 -2.1097288701 -0.0219238373 O 8.0 5.1085565719 3.2309508483 -0.0072847095 O 8.0 5.3641043420 0.5020297689 -0.0094808118 H 1.0 -5.5125025735 -1.4729254029 0.0725820276 H 1.0 -2.9254117365 2.0470289687 0.0975385023 H 1.0 -4.3401062634 -3.5728631881 -0.0085881474 H 1.0 3.0069289467 -0.8453054408 -0.0125005845 H 1.0 2.7014395213 4.1490189634 -0.0128582125 H 1.0 0.6046188385 2.7622171902 -0.0138229799 H 1.0 1.2923351066 -3.0909926852 -0.0238883389 H 1.0 5.9392138760 2.6776392437 -0.0083163145 H 1.0 5.3485330859 -0.4838091545 -0.0111263509 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.2494389 * 2.3894659 * 3.6085700 4.1402699 2 C 1.2494389 * 0.0000000 1.4639991 * 2.4602545 * 2.8914328 * 3 C 2.3894659 * 1.4639991 * 0.0000000 1.3630793 * 2.4655501 * 4 C 3.6085700 2.4602545 * 1.3630793 * 0.0000000 1.4513420 * 5 C 4.1402699 2.8914328 * 2.4655501 * 1.4513420 * 0.0000000 6 C 3.6252322 2.4956052 * 2.8372296 * 2.4450670 * 1.4036967 * 7 C 2.3771098 * 1.4940182 * 2.5194787 * 2.8436564 * 2.4618534 * 8 C 5.6084029 4.3598886 3.8120713 2.5604762 * 1.4686400 * 9 C 6.3272672 5.1241609 4.9297032 3.8371057 2.4667064 * 10 C 5.9803799 4.8938347 5.1009285 4.2955486 2.8477565 * 11 O 4.7096642 3.7199636 4.2237620 3.7511347 2.4600108 * 12 C 7.0645317 6.0841813 6.4656794 5.7368876 4.2948681 13 O 4.7812411 3.7281141 2.3965347 * 1.3548653 * 2.3535654 * 14 C 8.3745679 7.3334097 7.5500159 6.6560889 5.2102561 15 C 9.4818631 8.5098316 8.8386212 8.0025460 6.5521223 16 C 9.4875243 8.6507933 9.2014621 8.5430762 7.1063212 17 C 8.3648964 7.6315981 8.3452116 7.8578498 6.4748284 18 C 7.0727954 6.2788671 6.9504275 6.4644919 5.0944333 19 O 6.4305710 5.1928685 4.3520997 2.9927261 * 2.4078354 * 20 O 7.6754103 6.4595874 6.1476675 4.9488363 3.6954280 21 O 10.7097083 9.9262759 10.5317373 9.9000481 8.4660186 22 O 10.7792807 9.7666374 9.9930981 9.0623158 7.6265231 23 H 2.6203101 * 2.1672904 * 1.0864186 * 2.1604443 * 3.4693347 24 H 2.6297937 * 2.2207432 * 3.4960872 3.9274606 3.4525338 25 H 4.8351916 3.9622392 2.5071303 * 1.9674054 * 3.2338714 26 H 8.6355164 7.5108949 7.5147194 6.4728641 5.0752010 27 H 8.6369779 8.0377786 8.8980805 8.5486573 7.2219894 28 H 6.2152123 5.5413989 6.3873577 6.1010104 4.8444293 29 H 7.9171844 6.6732880 6.1385968 4.8409230 3.7951138 30 H 11.4383633 10.5915152 11.0960679 10.3680655 8.9194127 31 H 10.8672646 9.7893032 9.8704004 8.8422006 7.4410972 6 C 7 C 8 C 9 C 10 C 1 O 3.6252322 2.3771098 * 5.6084029 6.3272672 5.9803799 2 C 2.4956052 * 1.4940182 * 4.3598886 5.1241609 4.8938347 3 C 2.8372296 * 2.5194787 * 3.8120713 4.9297032 5.1009285 4 C 2.4450670 * 2.8436564 * 2.5604762 * 3.8371057 4.2955486 5 C 1.4036967 * 2.4618534 * 1.4686400 * 2.4667064 * 2.8477565 * 6 C 0.0000000 1.3997613 * 2.4814656 * 2.7585106 * 2.4026640 * 7 C 1.3997613 * 0.0000000 3.7884749 4.1522964 3.6289918 8 C 2.4814656 * 3.7884749 0.0000000 1.4783796 * 2.5219548 * 9 C 2.7585106 * 4.1522964 1.4783796 * 0.0000000 1.3769548 * 10 C 2.4026640 * 3.6289918 2.5219548 * 1.3769548 * 0.0000000 11 O 1.3888066 * 2.3326393 * 2.8973448 * 2.3973829 * 1.3950206 * 12 C 3.6669260 4.6897873 3.9053887 2.5476076 * 1.4570289 * 13 O 3.6338692 4.1933410 2.7920875 * 4.2583217 5.0587533 14 C 4.8554627 5.9994218 4.4553812 2.9776278 * 2.4623749 * 15 C 6.0765090 7.1107334 5.8420890 4.3644035 3.7408306 16 C 6.3672977 7.1802266 6.6533058 5.2147283 4.2710049 17 C 5.5254128 6.1394822 6.3064003 4.9892158 3.7907502 18 C 4.1267040 4.7934777 5.0299917 3.8153467 2.5137184 * 19 O 3.6330366 4.8577876 1.2212821 * 2.3331203 * 3.6013647 20 O 4.1247687 5.5189642 2.3969995 * 1.3666990 * 2.3895592 * 21 O 7.6948446 8.4429971 8.0066032 6.5585805 5.6334991 22 O 7.2984240 8.4027279 6.7395908 5.2829978 4.9099901 23 H 3.9222711 3.4852138 4.7178236 5.9315914 6.1748982 24 H 2.1863970 * 1.0848283 * 4.6667109 4.7687809 3.9613061 25 H 4.4023712 4.7280122 3.7859845 5.2500639 6.0118129 26 H 5.0216724 6.2994418 4.0564658 2.6388474 * 2.6743744 * 27 H 6.1424009 6.5510743 7.2063546 5.9567216 4.6870375 28 H 3.6663562 4.0494617 5.0978307 4.1188277 2.7420059 * 29 H 4.5353679 5.9268166 2.3424597 * 1.9464814 * 3.2190147 30 H 8.2723865 9.1263369 8.3101865 6.8361438 6.0725768 31 H 7.2961129 8.4992083 6.4046329 5.0071838 4.8973235 11 O 12 C 13 O 14 C 15 C 1 O 4.7096642 7.0645317 4.7812411 8.3745679 9.4818631 2 C 3.7199636 6.0841813 3.7281141 7.3334097 8.5098316 3 C 4.2237620 6.4656794 2.3965347 * 7.5500159 8.8386212 4 C 3.7511347 5.7368876 1.3548653 * 6.6560889 8.0025460 5 C 2.4600108 * 4.2948681 2.3535654 * 5.2102561 6.5521223 6 C 1.3888066 * 3.6669260 3.6338692 4.8554627 6.0765090 7 C 2.3326393 * 4.6897873 4.1933410 5.9994218 7.1107334 8 C 2.8973448 * 3.9053887 2.7920875 * 4.4553812 5.8420890 9 C 2.3973829 * 2.5476076 * 4.2583217 2.9776278 * 4.3644035 10 C 1.3950206 * 1.4570289 * 5.0587533 2.4623749 * 3.7408306 11 O 0.0000000 2.3673227 * 4.8123640 3.6692928 4.7932685 12 C 2.3673227 * 0.0000000 6.5126458 1.4124747 * 2.4261183 * 13 O 4.8123640 6.5126458 0.0000000 7.2241258 8.6065661 14 C 3.6692928 1.4124747 * 7.2241258 0.0000000 1.3870527 * 15 C 4.7932685 2.4261183 * 8.6065661 1.3870527 * 0.0000000 16 C 4.9916422 2.8147188 * 9.3197983 2.4372433 * 1.4226123 * 17 C 4.1408918 2.4432718 * 8.7888401 2.8202382 * 2.4451191 * 18 C 2.7415511 * 1.4125201 * 7.4234168 2.4390906 * 2.8029391 * 19 O 4.1148559 4.8799643 2.6256924 * 5.1739171 6.5431273 20 O 3.6569632 2.9816153 * 5.0907004 2.7271813 * 4.0192832 21 O 6.3111643 4.1768796 10.6822463 3.6959558 2.4425155 * 22 O 6.0719719 3.7192961 9.5313865 2.4477486 * 1.3775713 * 23 H 5.3073280 7.5486890 2.7216994 * 8.6159865 9.9145368 24 H 2.5674260 * 4.7380998 5.2774963 6.1273220 7.0869074 25 H 5.6635613 7.4683109 0.9940643 * 8.2117114 9.5923822 26 H 4.0445439 2.1789683 * 6.8434194 1.0935080 * 2.1485921 * 27 H 4.7976121 3.4396642 9.5668962 3.9102557 3.4273734 28 H 2.3844287 * 2.1682830 * 7.1964763 3.4265080 3.8950363 29 H 4.3436473 3.9782196 4.7101204 3.7166345 4.9642623 30 H 6.9104481 4.6425972 11.0519550 3.8693499 2.4916844 * 31 H 6.1786620 3.9262304 9.1779481 2.5262338 * 1.9590880 * 16 C 17 C 18 C 19 O 20 O 1 O 9.4875243 8.3648964 7.0727954 6.4305710 7.6754103 2 C 8.6507933 7.6315981 6.2788671 5.1928685 6.4595874 3 C 9.2014621 8.3452116 6.9504275 4.3520997 6.1476675 4 C 8.5430762 7.8578498 6.4644919 2.9927261 * 4.9488363 5 C 7.1063212 6.4748284 5.0944333 2.4078354 * 3.6954280 6 C 6.3672977 5.5254128 4.1267040 3.6330366 4.1247687 7 C 7.1802266 6.1394822 4.7934777 4.8577876 5.5189642 8 C 6.6533058 6.3064003 5.0299917 1.2212821 * 2.3969995 * 9 C 5.2147283 4.9892158 3.8153467 2.3331203 * 1.3666990 * 10 C 4.2710049 3.7907502 2.5137184 * 3.6013647 2.3895592 * 11 O 4.9916422 4.1408918 2.7415511 * 4.1148559 3.6569632 12 C 2.8147188 * 2.4432718 * 1.4125201 * 4.8799643 2.9816153 * 13 O 9.3197983 8.7888401 7.4234168 2.6256924 * 5.0907004 14 C 2.4372433 * 2.8202382 * 2.4390906 * 5.1739171 2.7271813 * 15 C 1.4226123 * 2.4451191 * 2.8029391 * 6.5431273 4.0192832 16 C 0.0000000 1.4041696 * 2.4236893 * 7.5115251 5.1610597 17 C 1.4041696 * 0.0000000 1.3995604 * 7.3194084 5.3050482 18 C 2.4236893 * 1.3995604 * 0.0000000 6.1083946 4.3898383 19 O 7.5115251 7.3194084 6.1083946 0.0000000 2.6547607 * 20 O 5.1610597 5.3050482 4.3898383 2.6547607 * 0.0000000 21 O 1.3628438 * 2.3680787 * 3.6500426 8.8375830 6.4149699 22 O 2.3626603 * 3.6595742 4.1768444 7.2619408 4.6186346 23 H 10.2869494 9.4214844 8.0288852 5.0773971 7.0966227 24 H 6.9405684 5.7626614 4.5176934 5.8002968 6.1127519 25 H 10.2806195 9.7063477 8.3281818 3.5530106 6.0738422 26 H 3.4269070 3.9136543 3.4337632 4.5502144 1.9254510 * 27 H 2.1536346 * 1.0903253 * 2.1773054 * 8.2702870 6.3629123 28 H 3.4146639 2.1626453 * 1.0922587 * 6.2664755 4.9637567 29 H 6.1538776 6.3203066 5.3789469 2.1023068 * 1.0157763 * 30 H 1.9511487 * 3.2153116 4.3727532 9.0347884 6.4916595 31 H 3.2124990 4.3961310 4.6696893 6.7770825 4.1274317 21 O 22 O 23 H 24 H 25 H 1 O 10.7097083 10.7792807 2.6203101 * 2.6297937 * 4.8351916 2 C 9.9262759 9.7666374 2.1672904 * 2.2207432 * 3.9622392 3 C 10.5317373 9.9930981 1.0864186 * 3.4960872 2.5071303 * 4 C 9.9000481 9.0623158 2.1604443 * 3.9274606 1.9674054 * 5 C 8.4660186 7.6265231 3.4693347 3.4525338 3.2338714 6 C 7.6948446 7.2984240 3.9222711 2.1863970 * 4.4023712 7 C 8.4429971 8.4027279 3.4852138 1.0848283 * 4.7280122 8 C 8.0066032 6.7395908 4.7178236 4.6667109 3.7859845 9 C 6.5585805 5.2829978 5.9315914 4.7687809 5.2500639 10 C 5.6334991 4.9099901 6.1748982 3.9613061 6.0118129 11 O 6.3111643 6.0719719 5.3073280 2.5674260 * 5.6635613 12 C 4.1768796 3.7192961 7.5486890 4.7380998 7.4683109 13 O 10.6822463 9.5313865 2.7216994 * 5.2774963 0.9940643 * 14 C 3.6959558 2.4477486 * 8.6159865 6.1273220 8.2117114 15 C 2.4425155 * 1.3775713 * 9.9145368 7.0869074 9.5923822 16 C 1.3628438 * 2.3626603 * 10.2869494 6.9405684 10.2806195 17 C 2.3680787 * 3.6595742 9.4214844 5.7626614 9.7063477 18 C 3.6500426 4.1768444 8.0288852 4.5176934 8.3281818 19 O 8.8375830 7.2619408 5.0773971 5.8002968 3.5530106 20 O 6.4149699 4.6186346 7.0966227 6.1127519 6.0738422 21 O 0.0000000 2.7408611 * 11.6163560 8.1214103 11.6434152 22 O 2.7408611 * 0.0000000 11.0547619 8.4329445 10.5250395 23 H 11.6163560 11.0547619 0.0000000 4.3684941 2.4064165 * 24 H 8.1214103 8.4329445 4.3684941 0.0000000 5.7961894 25 H 11.6434152 10.5250395 2.4064165 * 5.7961894 0.0000000 26 H 4.5861456 2.7150685 * 8.5429421 6.6007858 7.8369964 27 H 2.5762555 * 4.5155648 9.9540144 6.0076621 10.4503995 28 H 4.5282678 5.2688868 7.4406366 3.6034721 8.0363908 29 H 7.3844967 5.4304072 6.9952315 6.6485637 5.6530372 30 H 0.9980713 * 2.2503397 * 12.1809499 8.8876578 12.0305113 31 H 3.7225053 0.9859633 * 10.9063034 8.6530407 10.1691688 26 H 27 H 28 H 29 H 30 H 1 O 8.6355164 8.6369779 6.2152123 7.9171844 11.4383633 2 C 7.5108949 8.0377786 5.5413989 6.6732880 10.5915152 3 C 7.5147194 8.8980805 6.3873577 6.1385968 11.0960679 4 C 6.4728641 8.5486573 6.1010104 4.8409230 10.3680655 5 C 5.0752010 7.2219894 4.8444293 3.7951138 8.9194127 6 C 5.0216724 6.1424009 3.6663562 4.5353679 8.2723865 7 C 6.2994418 6.5510743 4.0494617 5.9268166 9.1263369 8 C 4.0564658 7.2063546 5.0978307 2.3424597 * 8.3101865 9 C 2.6388474 * 5.9567216 4.1188277 1.9464814 * 6.8361438 10 C 2.6743744 * 4.6870375 2.7420059 * 3.2190147 6.0725768 11 O 4.0445439 4.7976121 2.3844287 * 4.3436473 6.9104481 12 C 2.1789683 * 3.4396642 2.1682830 * 3.9782196 4.6425972 13 O 6.8434194 9.5668962 7.1964763 4.7101204 11.0519550 14 C 1.0935080 * 3.9102557 3.4265080 3.7166345 3.8693499 15 C 2.1485921 * 3.4273734 3.8950363 4.9642623 2.4916844 * 16 C 3.4269070 2.1536346 * 3.4146639 6.1538776 1.9511487 * 17 C 3.9136543 1.0903253 * 2.1626453 * 6.3203066 3.2153116 18 C 3.4337632 2.1773054 * 1.0922587 * 5.3789469 4.3727532 19 O 4.5502144 8.2702870 6.2664755 2.1023068 * 9.0347884 20 O 1.9254510 * 6.3629123 4.9637567 1.0157763 * 6.4916595 21 O 4.5861456 2.5762555 * 4.5282678 7.3844967 0.9980713 * 22 O 2.7150685 * 4.5155648 5.2688868 5.4304072 2.2503397 * 23 H 8.5429421 9.9540144 7.4406366 6.9952315 12.1809499 24 H 6.6007858 6.0076621 3.6034721 6.6485637 8.8876578 25 H 7.8369964 10.4503995 8.0363908 5.6530372 12.0305113 26 H 0.0000000 5.0036587 4.3342029 2.8254332 * 4.5836068 27 H 5.0036587 0.0000000 2.5139366 * 7.3758705 3.5564254 28 H 4.3342029 2.5139366 * 0.0000000 5.8934812 5.3352683 29 H 2.8254332 * 7.3758705 5.8934812 0.0000000 7.4074853 30 H 4.5836068 3.5564254 5.3352683 7.4074853 0.0000000 31 H 2.3693441 * 5.3357477 5.7481664 4.8218576 3.2161573 31 H 1 O 10.8672646 2 C 9.7893032 3 C 9.8704004 4 C 8.8422006 5 C 7.4410972 6 C 7.2961129 7 C 8.4992083 8 C 6.4046329 9 C 5.0071838 10 C 4.8973235 11 O 6.1786620 12 C 3.9262304 13 O 9.1779481 14 C 2.5262338 * 15 C 1.9590880 * 16 C 3.2124990 17 C 4.3961310 18 C 4.6696893 19 O 6.7770825 20 O 4.1274317 21 O 3.7225053 22 O 0.9859633 * 23 H 10.9063034 24 H 8.6530407 25 H 10.1691688 26 H 2.3693441 * 27 H 5.3357477 28 H 5.7481664 29 H 4.8218576 30 H 3.2161573 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 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= 3.1 SECONDS, CPU UTILIZATION IS 80.95% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 80.95% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8611260614 -146.8611260614 0.039843933 0.013394021 0 0 2 1 -146.8715977221 -0.0104716606 0.027618135 0.004165088 0 0 3 2 -146.8739926309 -0.0023949088 0.007533957 0.001003525 0 0 4 3 -146.8741226348 -0.0001300039 0.010276583 0.000687605 0 0 5 4 -146.8741865916 -0.0000639569 0.005022403 0.000320167 0 0 6 5 -146.8741985534 -0.0000119618 0.008853761 0.000250872 0 0 7 6 -146.8742113257 -0.0000127723 0.003604196 0.000128885 0 0 8 7 -146.8742152354 -0.0000039098 0.003156257 0.000102491 0 0 9 8 -146.8742179349 -0.0000026995 0.002303671 0.000075767 0 0 10 9 -146.8742191151 -0.0000011801 0.002514545 0.000064711 0 0 11 10 -146.8742200131 -0.0000008981 0.002106418 0.000046178 0 0 12 11 -146.8742205858 -0.0000005727 0.001397311 0.000036590 0 0 13 12 -146.8742208997 -0.0000003139 0.000410142 0.000024363 0 0 14 13 -146.8742210024 -0.0000001027 0.000200968 0.000014769 0 0 15 14 -146.8742210347 -0.0000000323 0.000146772 0.000008474 0 0 16 15 -146.8742210487 -0.0000000140 0.000122103 0.000005771 0 0 17 16 -146.8742210559 -0.0000000072 0.000078470 0.000004398 0 0 18 17 -146.8742210593 -0.0000000034 0.000067142 0.000003154 0 0 19 18 -146.8742210612 -0.0000000019 0.000060740 0.000002598 0 0 20 19 -146.8742210625 -0.0000000013 0.000054101 0.000002386 0 0 21 20 -146.8742210633 -0.0000000008 0.000040883 0.000001675 0 0 22 21 -146.8742210638 -0.0000000005 0.000030102 0.000001734 0 0 23 22 -146.8742210641 -0.0000000003 0.000017649 0.000001302 0 0 ----------------- DENSITY 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= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8742210641 AFTER 23 ITERATIONS HEAT OF FORMATION IS -184.15713 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.493 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 74.86% NSERCH= 11 ENERGY= -146.8742211 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0346886 0.0258358 -0.0024735 2 C 6.0 0.0275278 -0.0248060 0.0094955 3 C 6.0 0.0028360 -0.0077376 -0.0066280 4 C 6.0 -0.0002268 0.0002318 -0.0034331 5 C 6.0 -0.0016145 -0.0012349 0.0109761 6 C 6.0 -0.0043174 -0.0004141 -0.0050036 7 C 6.0 0.0088445 0.0014607 -0.0044937 8 C 6.0 0.0039691 0.0137948 -0.0121747 9 C 6.0 -0.0010163 0.0000350 0.0060813 10 C 6.0 -0.0053034 0.0014428 -0.0039378 11 O 8.0 0.0050184 -0.0006355 0.0017149 12 C 6.0 0.0020227 -0.0007576 0.0063165 13 O 8.0 -0.0034055 0.0023813 0.0008556 14 C 6.0 -0.0015114 0.0047328 -0.0038988 15 C 6.0 -0.0001210 -0.0029942 0.0023645 16 C 6.0 0.0016292 -0.0023362 -0.0031118 17 C 6.0 0.0017788 0.0012311 0.0043226 18 C 6.0 -0.0006221 -0.0009236 -0.0055035 19 O 8.0 0.0005060 -0.0094627 0.0040032 20 O 8.0 0.0005066 -0.0022358 -0.0006632 21 O 8.0 0.0008975 -0.0009586 0.0004449 22 O 8.0 0.0012766 -0.0022324 -0.0001533 23 H 1.0 0.0007675 0.0004576 0.0022137 24 H 1.0 -0.0003746 -0.0011871 0.0016254 25 H 1.0 0.0020272 0.0000492 0.0002518 26 H 1.0 -0.0018331 0.0004650 0.0006379 27 H 1.0 0.0004729 0.0002063 -0.0007478 28 H 1.0 -0.0006894 -0.0000763 0.0010080 29 H 1.0 -0.0007944 0.0028604 -0.0001050 30 H 1.0 -0.0022329 0.0001912 0.0000203 31 H 1.0 -0.0013293 0.0026167 -0.0000047 MAXIMUM GRADIENT = 0.0346886 RMS GRADIENT = 0.0069962 NSERCH: 11 E= -146.8742210641 GRAD. MAX= 0.0346886 R.M.S.= 0.0069962 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0006068734 PREDICTED ENERGY CHANGE WAS -0.0056703982 RATIO= -0.107 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 582.281604 TRIM/QA LAMBDA FOR NON-TS MODES = -0.08663261 TRIM/QA STEP HAS LENGTH = 0.125000 RADIUS OF STEP TAKEN= 0.12500 CURRENT TRUST RADIUS= 0.12500 BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3748862273 1.1308616451 0.0915887050 C 6.0 -4.4045361736 0.3997505292 0.0649792982 C 6.0 -4.5078243905 -1.0604578365 0.0298368728 C 6.0 -3.3930747722 -1.8510735467 0.0036223235 C 6.0 -2.0508642651 -1.2964072378 -0.0249633325 C 6.0 -1.9186352576 0.1051294918 0.0009254470 C 6.0 -3.0276454599 0.9688304259 0.0383525810 C 6.0 -0.8492497074 -2.1355306158 -0.0355229876 C 6.0 0.4140311042 -1.3570022624 -0.0212563474 C 6.0 0.4806822567 0.0184407139 -0.0232818181 O 8.0 -0.7041635710 0.7719453609 -0.0152621218 C 6.0 1.6613813690 0.8656202368 -0.0097765619 O 8.0 -3.4113874215 -3.2060101143 -0.0321899775 C 6.0 2.9312835154 0.2407158983 -0.0164553770 C 6.0 4.0822155245 1.0182563936 -0.0094997785 C 6.0 4.0024854447 2.4403662013 -0.0140624663 C 6.0 2.7433633287 3.0615189947 -0.0085737472 C 6.0 1.5855066965 2.2771158050 -0.0184472077 O 8.0 -0.7962585848 -3.3475013220 -0.0398742957 O 8.0 1.5521386040 -2.1085790652 -0.0213363644 O 8.0 5.1078159182 3.2351699548 -0.0078298711 O 8.0 5.3593141957 0.5055318249 -0.0091166058 H 1.0 -5.5109491956 -1.4749440840 0.0705734696 H 1.0 -2.9252866611 2.0482197434 0.0985336883 H 1.0 -4.3450446249 -3.5656992382 -0.0082401713 H 1.0 3.0179171361 -0.8498197638 -0.0131525118 H 1.0 2.6945060272 4.1506708542 -0.0119855341 H 1.0 0.6093914247 2.7654328144 -0.0151977549 H 1.0 1.2945980393 -3.0969922212 -0.0235976401 H 1.0 5.9450620244 2.6827067274 -0.0081762933 H 1.0 5.3470037031 -0.4865363076 -0.0108436195 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.2152410 * 2.3574331 * 3.5815154 4.1175649 2 C 1.2152410 * 0.0000000 1.4642786 * 2.4684059 * 2.9025527 * 3 C 2.3574331 * 1.4642786 * 0.0000000 1.3669042 * 2.4688719 * 4 C 3.5815154 2.4684059 * 1.3669042 * 0.0000000 1.4525842 * 5 C 4.1175649 2.9025527 * 2.4688719 * 1.4525842 * 0.0000000 6 C 3.6063856 2.5041182 * 2.8396003 * 2.4496346 * 1.4079986 * 7 C 2.3534289 * 1.4900970 * 2.5117749 * 2.8436953 * 2.4676734 * 8 C 5.5827289 4.3678156 3.8138199 2.5599793 * 1.4656456 * 9 C 6.3018858 5.1295426 4.9310456 3.8391119 2.4656429 * 10 C 5.9614057 4.9008720 5.1041201 4.3013720 2.8526401 * 11 O 4.6857111 3.7199093 4.2222708 3.7564382 2.4681530 * 12 C 7.0419947 6.0842402 6.4630059 5.7383039 4.2959703 13 O 4.7622584 3.7412960 2.4102730 * 1.3555335 * 2.3447086 * 14 C 8.3544293 7.3379952 7.5521866 6.6613433 5.2138869 15 C 9.4583123 8.5095858 8.8380646 8.0070713 6.5553470 16 C 9.4689526 8.6514954 9.2023404 8.5505017 7.1138342 17 C 8.3452649 7.6277709 8.3409767 7.8606353 6.4789203 18 C 7.0550036 6.2779036 6.9476912 6.4675117 5.0983628 19 O 6.4060010 5.2031296 4.3601776 2.9974393 * 2.4044219 * 20 O 7.6479018 6.4638334 6.1501486 4.9519761 3.6934084 21 O 10.6922889 9.9262151 10.5315894 9.9063185 8.4724369 22 O 10.7528711 9.7647045 9.9907089 9.0641085 7.6261380 23 H 2.6094402 * 2.1768466 * 1.0861481 * 2.1520567 * 3.4660050 24 H 2.6157470 * 2.2151198 * 3.4889857 3.9283994 3.4592478 25 H 4.8091812 3.9665718 2.5108129 * 1.9612059 * 3.2269536 26 H 8.6239908 7.5273065 7.5288115 6.4887293 5.0884305 27 H 8.6165577 8.0294288 8.8899480 8.5486735 7.2242209 28 H 6.2044182 5.5445785 6.3894730 6.1100099 4.8554712 29 H 7.8974703 6.6869415 6.1496694 4.8504980 3.7992402 30 H 11.4262594 10.5986520 11.1029528 10.3805636 8.9313194 31 H 10.8436798 9.7920265 9.8716097 8.8459676 7.4420791 6 C 7 C 8 C 9 C 10 C 1 O 3.6063856 2.3534289 * 5.5827289 6.3018858 5.9614057 2 C 2.5041182 * 1.4900970 * 4.3678156 5.1295426 4.9008720 3 C 2.8396003 * 2.5117749 * 3.8138199 4.9310456 5.1041201 4 C 2.4496346 * 2.8436953 * 2.5599793 * 3.8391119 4.3013720 5 C 1.4079986 * 2.4676734 * 1.4656456 * 2.4656429 * 2.8526401 * 6 C 0.0000000 1.4061592 * 2.4830368 * 2.7531171 * 2.4010051 * 7 C 1.4061592 * 0.0000000 3.7931416 4.1542976 3.6352995 8 C 2.4830368 * 3.7931416 0.0000000 1.4839772 * 2.5314939 * 9 C 2.7531171 * 4.1542976 1.4839772 * 0.0000000 1.3770584 * 10 C 2.4010051 * 3.6352995 2.5314939 * 1.3770584 * 0.0000000 11 O 1.3855854 * 2.3324250 * 2.9111642 * 2.4047481 * 1.4041699 * 12 C 3.6599153 4.6904095 3.9129066 2.5487380 * 1.4532536 * 13 O 3.6322240 4.1930332 2.7767764 * 4.2488559 5.0542427 14 C 4.8518448 6.0034981 4.4653491 2.9814906 * 2.4606705 * 15 C 6.0699357 7.1101938 5.8537509 4.3700765 3.7377618 16 C 6.3650000 7.1826809 6.6692298 5.2246592 4.2742141 17 C 5.5203768 6.1388997 6.3179838 4.9949254 3.7921323 18 C 4.1227310 4.7954155 5.0398193 3.8182689 2.5144132 * 19 O 3.6307098 4.8596221 1.2131364 * 2.3296425 * 3.6000582 20 O 4.1167065 5.5180100 2.4015815 * 1.3638755 * 2.3816456 * 21 O 7.6920898 8.4453632 8.0207121 6.5665700 5.6354194 22 O 7.2889623 8.3998804 6.7470122 5.2844116 4.9029081 23 H 3.9250736 3.4842315 4.7094663 5.9268655 6.1756501 24 H 2.1905420 * 1.0859007 * 4.6724370 4.7708416 3.9667955 25 H 4.4002875 4.7222527 3.7771297 5.2466478 6.0111501 26 H 5.0280887 6.3133959 4.0753567 2.6528329 * 2.6817046 * 27 H 6.1357676 6.5474927 7.2163071 5.9611337 4.6879067 28 H 3.6699309 4.0569305 5.1134616 4.1270659 2.7500176 * 29 H 4.5364141 5.9343526 2.3496029 * 1.9501202 * 3.2199971 30 H 8.2753684 9.1350433 8.3293956 6.8492133 6.0793082 31 H 7.2896993 8.5003095 6.4119691 5.0091954 4.8924678 11 O 12 C 13 O 14 C 15 C 1 O 4.6857111 7.0419947 4.7622584 8.3544293 9.4583123 2 C 3.7199093 6.0842402 3.7412960 7.3379952 8.5095858 3 C 4.2222708 6.4630059 2.4102730 * 7.5521866 8.8380646 4 C 3.7564382 5.7383039 1.3555335 * 6.6613433 8.0070713 5 C 2.4681530 * 4.2959703 2.3447086 * 5.2138869 6.5553470 6 C 1.3855854 * 3.6599153 3.6322240 4.8518448 6.0699357 7 C 2.3324250 * 4.6904095 4.1930332 6.0034981 7.1101938 8 C 2.9111642 * 3.9129066 2.7767764 * 4.4653491 5.8537509 9 C 2.4047481 * 2.5487380 * 4.2488559 2.9814906 * 4.3700765 10 C 1.4041699 * 1.4532536 * 5.0542427 2.4606705 * 3.7377618 11 O 0.0000000 2.3674053 * 4.8118060 3.6740552 4.7927161 12 C 2.3674053 * 0.0000000 6.5047413 1.4153450 * 2.4256413 * 13 O 4.8118060 6.5047413 0.0000000 7.2187009 8.6022687 14 C 3.6740552 1.4153450 * 7.2187009 0.0000000 1.3889788 * 15 C 4.7927161 2.4256413 * 8.6022687 1.3889788 * 0.0000000 16 C 4.9936134 2.8214556 * 9.3191955 2.4466182 * 1.4243504 * 17 C 4.1385546 2.4479906 * 8.7842721 2.8270667 * 2.4428361 * 18 C 2.7400982 * 1.4135600 * 7.4184776 2.4409104 * 2.7961334 * 19 O 4.1205495 4.8776319 2.6189650 * 5.1740140 6.5467757 20 O 3.6590104 2.9762273 * 5.0834106 2.7241974 * 4.0222543 21 O 6.3124192 4.1824252 10.6801788 3.7019080 2.4426553 * 22 O 6.0693308 3.7154234 9.5237221 2.4424402 * 1.3761786 * 23 H 5.3067003 7.5449999 2.7231066 * 8.6152398 9.9121778 24 H 2.5642179 * 4.7379105 5.2782870 6.1302289 7.0836137 25 H 5.6631462 7.4641642 1.0008325 * 8.2118095 9.5932979 26 H 4.0600507 2.1869922 * 6.8474778 1.0939764 * 2.1499891 * 27 H 4.7923639 3.4436767 9.5604967 3.9171203 3.4260421 28 H 2.3873456 * 2.1716353 * 7.1989639 3.4300700 3.8875655 29 H 4.3547440 3.9795752 4.7072559 3.7174031 4.9705413 30 H 6.9183278 4.6531415 11.0553475 3.8789494 2.4981180 * 31 H 6.1806489 3.9258299 9.1709001 2.5228221 * 1.9657294 * 16 C 17 C 18 C 19 O 20 O 1 O 9.4689526 8.3452649 7.0550036 6.4060010 7.6479018 2 C 8.6514954 7.6277709 6.2779036 5.2031296 6.4638334 3 C 9.2023404 8.3409767 6.9476912 4.3601776 6.1501486 4 C 8.5505017 7.8606353 6.4675117 2.9974393 * 4.9519761 5 C 7.1138342 6.4789203 5.0983628 2.4044219 * 3.6934084 6 C 6.3650000 5.5203768 4.1227310 3.6307098 4.1167065 7 C 7.1826809 6.1388997 4.7954155 4.8596221 5.5180100 8 C 6.6692298 6.3179838 5.0398193 1.2131364 * 2.4015815 * 9 C 5.2246592 4.9949254 3.8182689 2.3296425 * 1.3638755 * 10 C 4.2742141 3.7921323 2.5144132 * 3.6000582 2.3816456 * 11 O 4.9936134 4.1385546 2.7400982 * 4.1205495 3.6590104 12 C 2.8214556 * 2.4479906 * 1.4135600 * 4.8776319 2.9762273 * 13 O 9.3191955 8.7842721 7.4184776 2.6189650 * 5.0834106 14 C 2.4466182 * 2.8270667 * 2.4409104 * 5.1740140 2.7241974 * 15 C 1.4243504 * 2.4428361 * 2.7961334 * 6.5467757 4.0222543 16 C 0.0000000 1.4040119 * 2.4224897 * 7.5185119 5.1669290 17 C 1.4040119 * 0.0000000 1.3985771 * 7.3215739 5.3055719 18 C 2.4224897 * 1.3985771 * 0.0000000 6.1081571 4.3858228 19 O 7.5185119 7.3215739 6.1081571 0.0000000 2.6552291 * 20 O 5.1669290 5.3055719 4.3858228 2.6552291 * 0.0000000 21 O 1.3614358 * 2.3708208 * 3.6502935 8.8425496 6.4186196 22 O 2.3631743 * 3.6573583 4.1689591 7.2620856 4.6182584 23 H 10.2879666 9.4190996 8.0277995 5.0741479 7.0920484 24 H 6.9397754 5.7595000 4.5181118 5.8022171 6.1107023 25 H 10.2836819 9.7038935 8.3252646 3.5556284 6.0745486 26 H 3.4343412 3.9209657 3.4394118 4.5592832 1.9321099 * 27 H 2.1531271 * 1.0902525 * 2.1771839 * 8.2709613 6.3626488 28 H 3.4086297 2.1544250 * 1.0914509 * 6.2725134 4.9643531 29 H 6.1640152 6.3266426 5.3819784 2.1058730 * 1.0214171 * 30 H 1.9576433 * 3.2240306 4.3783938 9.0448780 6.5003361 31 H 3.2209468 4.4008686 4.6676215 6.7768455 4.1270006 21 O 22 O 23 H 24 H 25 H 1 O 10.6922889 10.7528711 2.6094402 * 2.6157470 * 4.8091812 2 C 9.9262151 9.7647045 2.1768466 * 2.2151198 * 3.9665718 3 C 10.5315894 9.9907089 1.0861481 * 3.4889857 2.5108129 * 4 C 9.9063185 9.0641085 2.1520567 * 3.9283994 1.9612059 * 5 C 8.4724369 7.6261380 3.4660050 3.4592478 3.2269536 6 C 7.6920898 7.2889623 3.9250736 2.1905420 * 4.4002875 7 C 8.4453632 8.3998804 3.4842315 1.0859007 * 4.7222527 8 C 8.0207121 6.7470122 4.7094663 4.6724370 3.7771297 9 C 6.5665700 5.2844116 5.9268655 4.7708416 5.2466478 10 C 5.6354194 4.9029081 6.1756501 3.9667955 6.0111501 11 O 6.3124192 6.0693308 5.3067003 2.5642179 * 5.6631462 12 C 4.1824252 3.7154234 7.5449999 4.7379105 7.4641642 13 O 10.6801788 9.5237221 2.7231066 * 5.2782870 1.0008325 * 14 C 3.7019080 2.4424402 * 8.6152398 6.1302289 8.2118095 15 C 2.4426553 * 1.3761786 * 9.9121778 7.0836137 9.5932979 16 C 1.3614358 * 2.3631743 * 10.2879666 6.9397754 10.2836819 17 C 2.3708208 * 3.6573583 9.4190996 5.7595000 9.7038935 18 C 3.6502935 4.1689591 8.0277995 4.5181118 8.3252646 19 O 8.8425496 7.2620856 5.0741479 5.8022171 3.5556284 20 O 6.4186196 4.6182584 7.0920484 6.1107023 6.0745486 21 O 0.0000000 2.7412000 * 11.6167764 8.1210160 11.6451017 22 O 2.7412000 * 0.0000000 11.0494915 8.4276975 10.5237590 23 H 11.6167764 11.0494915 0.0000000 4.3702535 2.3951622 * 24 H 8.1210160 8.4276975 4.3702535 0.0000000 5.7916491 25 H 11.6451017 10.5237590 2.3951622 * 5.7916491 0.0000000 26 H 4.5885560 2.7053899 * 8.5521548 6.6130763 7.8478807 27 H 2.5811284 * 4.5153349 9.9490630 6.0012153 10.4449823 28 H 4.5228896 5.2601289 7.4462556 3.6085009 8.0392610 29 H 7.3916951 5.4314185 6.9968122 6.6554901 5.6591070 30 H 1.0030936 * 2.2545935 * 12.1873892 8.8936520 12.0386408 31 H 3.7293857 0.9921460 * 10.9031518 8.6526146 10.1694175 26 H 27 H 28 H 29 H 30 H 1 O 8.6239908 8.6165577 6.2044182 7.8974703 11.4262594 2 C 7.5273065 8.0294288 5.5445785 6.6869415 10.5986520 3 C 7.5288115 8.8899480 6.3894730 6.1496694 11.1029528 4 C 6.4887293 8.5486735 6.1100099 4.8504980 10.3805636 5 C 5.0884305 7.2242209 4.8554712 3.7992402 8.9313194 6 C 5.0280887 6.1357676 3.6699309 4.5364141 8.2753684 7 C 6.3133959 6.5474927 4.0569305 5.9343526 9.1350433 8 C 4.0753567 7.2163071 5.1134616 2.3496029 * 8.3293956 9 C 2.6528329 * 5.9611337 4.1270659 1.9501202 * 6.8492133 10 C 2.6817046 * 4.6879067 2.7500176 * 3.2199971 6.0793082 11 O 4.0600507 4.7923639 2.3873456 * 4.3547440 6.9183278 12 C 2.1869922 * 3.4436767 2.1716353 * 3.9795752 4.6531415 13 O 6.8474778 9.5604967 7.1989639 4.7072559 11.0553475 14 C 1.0939764 * 3.9171203 3.4300700 3.7174031 3.8789494 15 C 2.1499891 * 3.4260421 3.8875655 4.9705413 2.4981180 * 16 C 3.4343412 2.1531271 * 3.4086297 6.1640152 1.9576433 * 17 C 3.9209657 1.0902525 * 2.1544250 * 6.3266426 3.2240306 18 C 3.4394118 2.1771839 * 1.0914509 * 5.3819784 4.3783938 19 O 4.5592832 8.2709613 6.2725134 2.1058730 * 9.0448780 20 O 1.9321099 * 6.3626488 4.9643531 1.0214171 * 6.5003361 21 O 4.5885560 2.5811284 * 4.5228896 7.3916951 1.0030936 * 22 O 2.7053899 * 4.5153349 5.2601289 5.4314185 2.2545935 * 23 H 8.5521548 9.9490630 7.4462556 6.9968122 12.1873892 24 H 6.6130763 6.0012153 3.6085009 6.6554901 8.8936520 25 H 7.8478807 10.4449823 8.0392610 5.6591070 12.0386408 26 H 0.0000000 5.0109383 4.3440824 2.8319113 * 4.5876950 27 H 5.0109383 0.0000000 2.5033173 * 7.3816324 3.5666577 28 H 4.3440824 2.5033173 * 0.0000000 5.9023390 5.3363165 29 H 2.8319113 * 7.3816324 5.9023390 0.0000000 7.4183538 30 H 4.5876950 3.5666577 5.3363165 7.4183538 0.0000000 31 H 2.3572493 * 5.3422313 5.7463286 4.8204392 3.2251794 31 H 1 O 10.8436798 2 C 9.7920265 3 C 9.8716097 4 C 8.8459676 5 C 7.4420791 6 C 7.2896993 7 C 8.5003095 8 C 6.4119691 9 C 5.0091954 10 C 4.8924678 11 O 6.1806489 12 C 3.9258299 13 O 9.1709001 14 C 2.5228221 * 15 C 1.9657294 * 16 C 3.2209468 17 C 4.4008686 18 C 4.6676215 19 O 6.7768455 20 O 4.1270006 21 O 3.7293857 22 O 0.9921460 * 23 H 10.9031518 24 H 8.6526146 25 H 10.1694175 26 H 2.3572493 * 27 H 5.3422313 28 H 5.7463286 29 H 4.8204392 30 H 3.2251794 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 75.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 75.27% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 1.00E-04 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8725579146 -146.8725579146 0.017871476 0.005884866 0 0 2 1 -146.8761564466 -0.0035985320 0.015674400 0.002100678 0 0 3 2 -146.8769275841 -0.0007711375 0.006242693 0.000700169 0 0 4 3 -146.8769802581 -0.0000526740 0.007682404 0.000426820 0 0 5 4 -146.8770068084 -0.0000265503 0.002988823 0.000175080 0 0 6 5 -146.8770109592 -0.0000041508 0.003838416 0.000127748 0 0 7 6 -146.8770141573 -0.0000031981 0.001329026 0.000058985 0 0 8 7 -146.8770150088 -0.0000008515 0.001223915 0.000044158 0 0 9 8 -146.8770155865 -0.0000005776 0.001107880 0.000040180 0 0 10 9 -146.8770159052 -0.0000003187 0.001476168 0.000033655 0 0 11 10 -146.8770162059 -0.0000003007 0.001219364 0.000025292 0 0 12 11 -146.8770163982 -0.0000001923 0.000636219 0.000020425 0 0 13 12 -146.8770164886 -0.0000000904 0.000171670 0.000013111 0 0 14 13 -146.8770165148 -0.0000000262 0.000089415 0.000007492 0 0 15 14 -146.8770165237 -0.0000000089 0.000078445 0.000004605 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8770165237 AFTER 15 ITERATIONS HEAT OF FORMATION IS -185.91135 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.504 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 75.46% NSERCH= 12 ENERGY= -146.8770165 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0018801 -0.0034353 -0.0010337 2 C 6.0 -0.0003372 0.0026123 0.0038941 3 C 6.0 -0.0032235 0.0044039 -0.0044308 4 C 6.0 0.0003690 -0.0049444 0.0035831 5 C 6.0 -0.0011076 -0.0079202 -0.0022784 6 C 6.0 0.0020042 0.0000619 0.0018988 7 C 6.0 -0.0021807 0.0014574 -0.0037086 8 C 6.0 0.0007274 0.0015107 -0.0006033 9 C 6.0 0.0008055 -0.0010383 0.0012907 10 C 6.0 0.0001773 -0.0008095 -0.0016471 11 O 8.0 0.0010765 0.0040439 -0.0002053 12 C 6.0 -0.0015554 -0.0006712 0.0027392 13 O 8.0 0.0024617 0.0016572 -0.0008935 14 C 6.0 -0.0012369 0.0012616 -0.0015756 15 C 6.0 0.0011597 -0.0014621 0.0009587 16 C 6.0 0.0017009 0.0006962 -0.0013371 17 C 6.0 0.0002149 0.0010132 0.0017199 18 C 6.0 0.0002575 -0.0003886 -0.0021587 19 O 8.0 0.0003970 0.0023331 0.0004271 20 O 8.0 -0.0002665 0.0015234 -0.0001963 21 O 8.0 -0.0010862 -0.0010833 0.0002019 22 O 8.0 -0.0006700 -0.0000719 -0.0000573 23 H 1.0 0.0011788 -0.0010850 0.0013054 24 H 1.0 -0.0008685 -0.0005860 0.0014857 25 H 1.0 -0.0004030 0.0008939 0.0001770 26 H 1.0 -0.0010844 -0.0002900 0.0002614 27 H 1.0 0.0005889 0.0001933 -0.0002926 28 H 1.0 0.0002706 0.0005599 0.0003907 29 H 1.0 -0.0009757 0.0002848 0.0000740 30 H 1.0 0.0003742 -0.0003552 0.0000114 31 H 1.0 -0.0006488 -0.0003656 -0.0000007 MAXIMUM GRADIENT = 0.0079202 RMS GRADIENT = 0.0018496 NSERCH: 12 E= -146.8770165237 GRAD. MAX= 0.0079202 R.M.S.= 0.0018496 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0027954596 PREDICTED ENERGY CHANGE WAS -0.0036120977 RATIO= 0.774 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 483.189151 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02695019 TRIM/QA STEP HAS LENGTH = 0.176777 RADIUS OF STEP TAKEN= 0.17678 CURRENT TRUST RADIUS= 0.17678 BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3702643375 1.1341442824 0.0938394006 C 6.0 -4.4212270622 0.4018264187 0.0775945180 C 6.0 -4.5050128614 -1.0673811782 0.0436220394 C 6.0 -3.3879353388 -1.8389345430 -0.0434329659 C 6.0 -2.0458237828 -1.2773670802 0.0007128770 C 6.0 -1.9259988477 0.1169464841 -0.0136112692 C 6.0 -3.0346919728 0.9704813346 0.0393000187 C 6.0 -0.8516971449 -2.1373811954 -0.0299533630 C 6.0 0.4131638758 -1.3595022403 -0.0361145670 C 6.0 0.4848649313 0.0180361823 -0.0058108376 O 8.0 -0.7048632286 0.7569006198 -0.0203041879 C 6.0 1.6684687184 0.8612143398 -0.0310788748 O 8.0 -3.4131054096 -3.2010362305 -0.0210237671 C 6.0 2.9384643070 0.2335372306 -0.0085383411 C 6.0 4.0842939605 1.0183131533 -0.0154894091 C 6.0 3.9974340993 2.4395588571 0.0019222224 C 6.0 2.7373949292 3.0558524009 -0.0238208518 C 6.0 1.5805899689 2.2732380538 -0.0052149703 O 8.0 -0.7985769084 -3.3470346862 -0.0387723219 O 8.0 1.5518804069 -2.1123395287 -0.0176375603 O 8.0 5.1026449475 3.2412568016 -0.0111682820 O 8.0 5.3679393249 0.5137225964 -0.0089268179 H 1.0 -5.5184178237 -1.4664108159 0.0668979601 H 1.0 -2.9172069242 2.0533692392 0.0975447370 H 1.0 -4.3416006000 -3.5741717119 -0.0095268391 H 1.0 3.0273729847 -0.8554319504 -0.0134451712 H 1.0 2.6909358870 4.1453927505 -0.0092904378 H 1.0 0.5973347020 2.7499043609 -0.0176773819 H 1.0 1.2951358251 -3.1019839410 -0.0225003624 H 1.0 5.9406069632 2.6864351253 -0.0080656921 H 1.0 5.3667864109 -0.4814251295 -0.0102595019 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.1988432 * 2.3659874 * 3.5759851 4.1080366 2 C 1.1988432 * 0.0000000 1.4719868 * 2.4704957 * 2.9100073 * 3 C 2.3659874 * 1.4719868 * 0.0000000 1.3604173 * 2.4685109 * 4 C 3.5759851 2.4704957 * 1.3604173 * 0.0000000 1.4555309 * 5 C 4.1080366 2.9100073 * 2.4685109 * 1.4555309 * 0.0000000 6 C 3.5929378 2.5130935 * 2.8385244 * 2.4420521 * 1.3995262 * 7 C 2.3419348 * 1.4991045 * 2.5129158 * 2.8327448 * 2.4560480 * 8 C 5.5799331 4.3818587 3.8074964 2.5537730 * 1.4719046 * 9 C 6.2994605 5.1465080 4.9274897 3.8312223 2.4606346 * 10 C 5.9613896 4.9217873 5.1068048 4.2951528 2.8429734 * 11 O 4.6820198 3.7345712 4.2158306 3.7333324 2.4365677 * 12 C 7.0451301 6.1079654 6.4681478 5.7322054 4.2860833 13 O 4.7578834 3.7425465 2.3976916 * 1.3625185 * 2.3601768 * 14 C 8.3580228 7.3621191 7.5564847 6.6573035 5.2082670 15 C 9.4558999 8.5283415 8.8391067 7.9999285 6.5458960 16 C 9.4586643 8.6620976 9.1973894 8.5352941 7.0948225 17 C 8.3331234 7.6354442 8.3341511 7.8408542 6.4541904 18 C 7.0442687 6.2873561 6.9423831 6.4496254 5.0752053 19 O 6.4030365 5.2145081 4.3521577 2.9965255 * 2.4167556 * 20 O 7.6464483 6.4813666 6.1466777 4.9474433 3.6933712 21 O 10.6832944 9.9385302 10.5296938 9.8944095 8.4568734 22 O 10.7566027 9.7901882 9.9988917 9.0665058 7.6270557 23 H 2.6049112 * 2.1666223 * 1.0893833 * 2.1656183 * 3.4783656 24 H 2.6196334 * 2.2338461 * 3.5018736 3.9231988 3.4441965 25 H 4.8204847 3.9777496 2.5126733 * 1.9803220 * 3.2474617 26 H 8.6307726 7.5545105 7.5355833 6.4903280 5.0907323 27 H 8.6058818 8.0377049 8.8858027 8.5302998 7.2002303 28 H 6.1834743 5.5415259 6.3725487 6.0778683 4.8172129 29 H 7.8984731 6.7054836 6.1470078 4.8504523 3.8068066 30 H 11.4173465 10.6110499 11.0997650 10.3683134 8.9159902 31 H 10.8584142 9.8281768 9.8893209 8.8594066 7.4552286 6 C 7 C 8 C 9 C 10 C 1 O 3.5929378 2.3419348 * 5.5799331 6.2994605 5.9613896 2 C 2.5130935 * 1.4991045 * 4.3818587 5.1465080 4.9217873 3 C 2.8385244 * 2.5129158 * 3.8074964 4.9274897 5.1068048 4 C 2.4420521 * 2.8327448 * 2.5537730 * 3.8312223 4.2951528 5 C 1.3995262 * 2.4560480 * 1.4719046 * 2.4606346 * 2.8429734 * 6 C 0.0000000 1.4001863 * 2.4972754 * 2.7662410 * 2.4129045 * 7 C 1.4001863 * 0.0000000 3.7985618 4.1619972 3.6464322 8 C 2.4972754 * 3.7985618 0.0000000 1.4849266 * 2.5362975 * 9 C 2.7662410 * 4.1619972 1.4849266 * 0.0000000 1.3797360 * 10 C 2.4129045 * 3.6464322 2.5362975 * 1.3797360 * 0.0000000 11 O 1.3786799 * 2.3403571 * 2.8980201 * 2.3936156 * 1.4005655 * 12 C 3.6707543 4.7049562 3.9169902 2.5509602 * 1.4534462 * 13 O 3.6360074 4.1890804 2.7734913 * 4.2463881 5.0553765 14 C 4.8658628 6.0186353 4.4706864 2.9859132 * 2.4630465 * 15 C 6.0775065 7.1193574 5.8585514 4.3739716 3.7358449 16 C 6.3625331 7.1840367 6.6680934 5.2231509 4.2663772 17 C 5.5122150 6.1375682 6.3127882 4.9897453 3.7818703 18 C 4.1165312 4.7958299 5.0368834 3.8158407 2.5072992 * 19 O 3.6429217 4.8628439 1.2108514 * 2.3277904 * 3.6016679 20 O 4.1310261 5.5266330 2.4037395 * 1.3652035 * 2.3826797 * 21 O 7.6917589 8.4483857 8.0239821 6.5695387 5.6314361 22 O 7.3047236 8.4151748 6.7611146 5.2971228 4.9081697 23 H 3.9267004 3.4796694 4.7157039 5.9334393 6.1845188 24 H 2.1782062 * 1.0907985 * 4.6738609 4.7704220 3.9657731 25 H 4.4112926 4.7290872 3.7741503 5.2453077 6.0165389 26 H 5.0479117 6.3313010 4.0854439 2.6624594 * 2.6883735 * 27 H 6.1273554 6.5471549 7.2127612 5.9575862 4.6799395 28 H 3.6468748 4.0448993 5.0975881 4.1135728 2.7342081 * 29 H 4.5538226 5.9444261 2.3535942 * 1.9530239 * 3.2235606 30 H 8.2756142 9.1379829 8.3309710 6.8500382 6.0733417 31 H 7.3172930 8.5261555 6.4352246 5.0309109 4.9074065 11 O 12 C 13 O 14 C 15 C 1 O 4.6820198 7.0451301 4.7578834 8.3580228 9.4558999 2 C 3.7345712 6.1079654 3.7425465 7.3621191 8.5283415 3 C 4.2158306 6.4681478 2.3976916 * 7.5564847 8.8391067 4 C 3.7333324 5.7322054 1.3625185 * 6.6573035 7.9999285 5 C 2.4365677 * 4.2860833 2.3601768 * 5.2082670 6.5458960 6 C 1.3786799 * 3.6707543 3.6360074 4.8658628 6.0775065 7 C 2.3403571 * 4.7049562 4.1890804 6.0186353 7.1193574 8 C 2.8980201 * 3.9169902 2.7734913 * 4.4706864 5.8585514 9 C 2.3936156 * 2.5509602 * 4.2463881 2.9859132 * 4.3739716 10 C 1.4005655 * 1.4534462 * 5.0553765 2.4630465 * 3.7358449 11 O 0.0000000 2.3756477 * 4.7958149 3.6807449 4.7962888 12 C 2.3756477 * 0.0000000 6.5057187 1.4168188 * 2.4209780 * 13 O 4.7958149 6.5057187 0.0000000 7.2207263 8.6031353 14 C 3.6807449 1.4168188 * 7.2207263 0.0000000 1.3888294 * 15 C 4.7962888 2.4209780 * 8.6031353 1.3888294 * 0.0000000 16 C 4.9943401 2.8135992 * 9.3130519 2.4470508 * 1.4240039 * 17 C 4.1393638 2.4411252 * 8.7736718 2.8295097 * 2.4424931 * 18 C 2.7427729 * 1.4149921 * 7.4097856 2.4503496 * 2.8006206 * 19 O 4.1050467 4.8780870 2.6186618 * 5.1756049 6.5497505 20 O 3.6504024 2.9758690 * 5.0829476 2.7250386 * 4.0266747 21 O 6.3165861 4.1783448 10.6780729 3.7054098 2.4451045 * 22 O 6.0776801 3.7158208 9.5344809 2.4455782 * 1.3792752 * 23 H 5.3029262 7.5550497 2.7292849 * 8.6263764 9.9193102 24 H 2.5669406 * 4.7398522 5.2790862 6.1328564 7.0784979 25 H 5.6554542 7.4695413 1.0007325 * 8.2157162 9.5961790 26 H 4.0656181 2.1894762 * 6.8543183 1.0926036 * 2.1512803 * 27 H 4.7972338 3.4397299 9.5514123 3.9196791 3.4234649 28 H 2.3807121 * 2.1713262 * 7.1761644 3.4370154 3.8932374 29 H 4.3463768 3.9807526 4.7092833 3.7183901 4.9755704 30 H 6.9199369 4.6457643 11.0523492 3.8767988 2.4957131 * 31 H 6.1966508 3.9345480 9.1914580 2.5313874 * 1.9733295 * 16 C 17 C 18 C 19 O 20 O 1 O 9.4586643 8.3331234 7.0442687 6.4030365 7.6464483 2 C 8.6620976 7.6354442 6.2873561 5.2145081 6.4813666 3 C 9.1973894 8.3341511 6.9423831 4.3521577 6.1466777 4 C 8.5352941 7.8408542 6.4496254 2.9965255 * 4.9474433 5 C 7.0948225 6.4541904 5.0752053 2.4167556 * 3.6933712 6 C 6.3625331 5.5122150 4.1165312 3.6429217 4.1310261 7 C 7.1840367 6.1375682 4.7958299 4.8628439 5.5266330 8 C 6.6680934 6.3127882 5.0368834 1.2108514 * 2.4037395 * 9 C 5.2231509 4.9897453 3.8158407 2.3277904 * 1.3652035 * 10 C 4.2663772 3.7818703 2.5072992 * 3.6016679 2.3826797 * 11 O 4.9943401 4.1393638 2.7427729 * 4.1050467 3.6504024 12 C 2.8135992 * 2.4411252 * 1.4149921 * 4.8780870 2.9758690 * 13 O 9.3130519 8.7736718 7.4097856 2.6186618 * 5.0829476 14 C 2.4470508 * 2.8295097 * 2.4503496 * 5.1756049 2.7250386 * 15 C 1.4240039 * 2.4424931 * 2.8006206 * 6.5497505 4.0266747 16 C 0.0000000 1.4029181 * 2.4225708 * 7.5158527 5.1672908 17 C 1.4029181 * 0.0000000 1.3967924 * 7.3143888 5.3024231 18 C 2.4225708 * 1.3967924 * 0.0000000 6.1031981 4.3856891 19 O 7.5158527 7.3143888 6.1031981 0.0000000 2.6551023 * 20 O 5.1672908 5.3024231 4.3856891 2.6551023 * 0.0000000 21 O 1.3654237 * 2.3725393 * 3.6526657 8.8448158 6.4240925 22 O 2.3637359 * 3.6581976 4.1761135 7.2754560 4.6323411 23 H 10.2865086 9.4136889 8.0240941 5.0818117 7.1002456 24 H 6.9260773 5.7440599 4.5043400 5.8027182 6.1105759 25 H 10.2812736 9.6989485 8.3225333 3.5504174 6.0720785 26 H 3.4348536 3.9220327 3.4470023 4.5658097 1.9382757 * 27 H 2.1487049 * 1.0906272 * 2.1766598 * 8.2652306 6.3605605 28 H 3.4142897 2.1618279 * 1.0927749 * 6.2547326 4.9550553 29 H 6.1653637 6.3244811 5.3828240 2.1080673 * 1.0224175 * 30 H 1.9588181 * 3.2244821 4.3795534 9.0454574 6.5030186 31 H 3.2260536 4.4075181 4.6822514 6.7988408 4.1489088 21 O 22 O 23 H 24 H 25 H 1 O 10.6832944 10.7566027 2.6049112 * 2.6196334 * 4.8204847 2 C 9.9385302 9.7901882 2.1666223 * 2.2338461 * 3.9777496 3 C 10.5296938 9.9988917 1.0893833 * 3.5018736 2.5126733 * 4 C 9.8944095 9.0665058 2.1656183 * 3.9231988 1.9803220 * 5 C 8.4568734 7.6270557 3.4783656 3.4441965 3.2474617 6 C 7.6917589 7.3047236 3.9267004 2.1782062 * 4.4112926 7 C 8.4483857 8.4151748 3.4796694 1.0907985 * 4.7290872 8 C 8.0239821 6.7611146 4.7157039 4.6738609 3.7741503 9 C 6.5695387 5.2971228 5.9334393 4.7704220 5.2453077 10 C 5.6314361 4.9081697 6.1845188 3.9657731 6.0165389 11 O 6.3165861 6.0776801 5.3029262 2.5669406 * 5.6554542 12 C 4.1783448 3.7158208 7.5550497 4.7398522 7.4695413 13 O 10.6780729 9.5344809 2.7292849 * 5.2790862 1.0007325 * 14 C 3.7054098 2.4455782 * 8.6263764 6.1328564 8.2157162 15 C 2.4451045 * 1.3792752 * 9.9193102 7.0784979 9.5961790 16 C 1.3654237 * 2.3637359 * 10.2865086 6.9260773 10.2812736 17 C 2.3725393 * 3.6581976 9.4136889 5.7440599 9.6989485 18 C 3.6526657 4.1761135 8.0240941 4.5043400 8.3225333 19 O 8.8448158 7.2754560 5.0818117 5.8027182 3.5504174 20 O 6.4240925 4.6323411 7.1002456 6.1105759 6.0720785 21 O 0.0000000 2.7404067 * 11.6178829 8.1080774 11.6466237 22 O 2.7404067 * 0.0000000 11.0652361 8.4276626 10.5349915 23 H 11.6178829 11.0652361 0.0000000 4.3767670 2.4152423 * 24 H 8.1080774 8.4276626 4.3767670 0.0000000 5.8059951 25 H 11.6466237 10.5349915 2.4152423 * 5.8059951 0.0000000 26 H 4.5923434 2.7116149 * 8.5679806 6.6190236 7.8545104 27 H 2.5756176 * 4.5116932 9.9444272 5.9865885 10.4426168 28 H 4.5320293 5.2687051 7.4287883 3.5847511 8.0241564 29 H 7.3982401 5.4462139 7.0076818 6.6585215 5.6564942 30 H 1.0049960 * 2.2469154 * 12.1885601 8.8810356 12.0382305 31 H 3.7320413 0.9951493 * 10.9299507 8.6637953 10.1891050 26 H 27 H 28 H 29 H 30 H 1 O 8.6307726 8.6058818 6.1834743 7.8984731 11.4173465 2 C 7.5545105 8.0377049 5.5415259 6.7054836 10.6110499 3 C 7.5355833 8.8858027 6.3725487 6.1470078 11.0997650 4 C 6.4903280 8.5302998 6.0778683 4.8504523 10.3683134 5 C 5.0907323 7.2002303 4.8172129 3.8068066 8.9159902 6 C 5.0479117 6.1273554 3.6468748 4.5538226 8.2756142 7 C 6.3313010 6.5471549 4.0448993 5.9444261 9.1379829 8 C 4.0854439 7.2127612 5.0975881 2.3535942 * 8.3309710 9 C 2.6624594 * 5.9575862 4.1135728 1.9530239 * 6.8500382 10 C 2.6883735 * 4.6799395 2.7342081 * 3.2235606 6.0733417 11 O 4.0656181 4.7972338 2.3807121 * 4.3463768 6.9199369 12 C 2.1894762 * 3.4397299 2.1713262 * 3.9807526 4.6457643 13 O 6.8543183 9.5514123 7.1761644 4.7092833 11.0523492 14 C 1.0926036 * 3.9196791 3.4370154 3.7183901 3.8767988 15 C 2.1512803 * 3.4234649 3.8932374 4.9755704 2.4957131 * 16 C 3.4348536 2.1487049 * 3.4142897 6.1653637 1.9588181 * 17 C 3.9220327 1.0906272 * 2.1618279 * 6.3244811 3.2244821 18 C 3.4470023 2.1766598 * 1.0927749 * 5.3828240 4.3795534 19 O 4.5658097 8.2652306 6.2547326 2.1080673 * 9.0454574 20 O 1.9382757 * 6.3605605 4.9550553 1.0224175 * 6.5030186 21 O 4.5923434 2.5756176 * 4.5320293 7.3982401 1.0049960 * 22 O 2.7116149 * 4.5116932 5.2687051 5.4462139 2.2469154 * 23 H 8.5679806 9.9444272 7.4287883 7.0076818 12.1885601 24 H 6.6190236 5.9865885 3.5847511 6.6585215 8.8810356 25 H 7.8545104 10.4426168 8.0241564 5.6564942 12.0382305 26 H 0.0000000 5.0121308 4.3478217 2.8368510 * 4.5860423 27 H 5.0121308 0.0000000 2.5160732 * 7.3805759 3.5621512 28 H 4.3478217 2.5160732 * 0.0000000 5.8933476 5.3436578 29 H 2.8368510 * 7.3805759 5.8933476 0.0000000 7.4220217 30 H 4.5860423 3.5621512 5.3436578 7.4220217 0.0000000 31 H 2.3691236 * 5.3448686 5.7610081 4.8420881 3.2194120 31 H 1 O 10.8584142 2 C 9.8281768 3 C 9.8893209 4 C 8.8594066 5 C 7.4552286 6 C 7.3172930 7 C 8.5261555 8 C 6.4352246 9 C 5.0309109 10 C 4.9074065 11 O 6.1966508 12 C 3.9345480 13 O 9.1914580 14 C 2.5313874 * 15 C 1.9733295 * 16 C 3.2260536 17 C 4.4075181 18 C 4.6822514 19 O 6.7988408 20 O 4.1489088 21 O 3.7320413 22 O 0.9951493 * 23 H 10.9299507 24 H 8.6637953 25 H 10.1891050 26 H 2.3691236 * 27 H 5.3448686 28 H 5.7610081 29 H 4.8420881 30 H 3.2194120 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 75.59% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 75.59% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8679202238 -146.8679202238 0.028823379 0.011612073 0 0 2 1 -146.8737954727 -0.0058752489 0.023322809 0.003034081 0 0 3 2 -146.8752598080 -0.0014643352 0.004583748 0.001186408 0 0 4 3 -146.8753405513 -0.0000807433 0.005103975 0.000635936 0 0 5 4 -146.8753722055 -0.0000316542 0.001992015 0.000201537 0 0 6 5 -146.8753761014 -0.0000038960 0.004622675 0.000165052 0 0 7 6 -146.8753808157 -0.0000047143 0.002843625 0.000116627 0 0 8 7 -146.8753825802 -0.0000017645 0.003991690 0.000088061 0 0 9 8 -146.8753842251 -0.0000016449 0.002509584 0.000059259 0 0 10 9 -146.8753849737 -0.0000007486 0.001880161 0.000048100 0 0 11 10 -146.8753854284 -0.0000004548 0.000956163 0.000036865 0 0 12 11 -146.8753856308 -0.0000002023 0.000388175 0.000020383 0 0 13 12 -146.8753857087 -0.0000000779 0.000146975 0.000010411 0 0 14 13 -146.8753857285 -0.0000000198 0.000097798 0.000005759 0 0 15 14 -146.8753857348 -0.0000000063 0.000087607 0.000003446 0 0 16 15 -146.8753857380 -0.0000000031 0.000072124 0.000002451 0 0 17 16 -146.8753857396 -0.0000000016 0.000047787 0.000001547 0 0 18 17 -146.8753857403 -0.0000000007 0.000027914 0.000000937 0 0 19 18 -146.8753857405 -0.0000000003 0.000014094 0.000000800 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-PM6 ENERGY IS -146.8753857405 AFTER 19 ITERATIONS HEAT OF FORMATION IS -184.88799 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.491 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.12 TOTAL CPU TIME = 3.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 76.14% NSERCH= 13 ENERGY= -146.8753857 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0201315 -0.0146071 -0.0021703 2 C 6.0 -0.0220729 0.0159828 0.0054653 3 C 6.0 0.0036273 -0.0052407 0.0030758 4 C 6.0 0.0028004 0.0042983 -0.0136411 5 C 6.0 0.0015436 0.0072619 0.0102454 6 C 6.0 -0.0035941 0.0058974 -0.0039866 7 C 6.0 -0.0003438 -0.0051678 -0.0030366 8 C 6.0 0.0011362 -0.0059161 -0.0017246 9 C 6.0 -0.0016175 -0.0010186 -0.0031422 10 C 6.0 0.0011669 0.0059562 0.0052052 11 O 8.0 -0.0019172 -0.0083848 -0.0004268 12 C 6.0 0.0010320 -0.0002806 -0.0070393 13 O 8.0 -0.0017140 -0.0017244 0.0034731 14 C 6.0 0.0001775 -0.0010531 0.0034087 15 C 6.0 -0.0017256 0.0001217 -0.0025575 16 C 6.0 -0.0013719 -0.0001744 0.0045668 17 C 6.0 0.0002757 -0.0016156 -0.0053931 18 C 6.0 -0.0001090 0.0020742 0.0057285 19 O 8.0 0.0018616 0.0039404 0.0003705 20 O 8.0 0.0007113 0.0013283 0.0008719 21 O 8.0 0.0007131 0.0013283 -0.0008281 22 O 8.0 0.0011091 0.0001616 0.0001413 23 H 1.0 -0.0015287 0.0007024 0.0000202 24 H 1.0 0.0012867 0.0014986 0.0014567 25 H 1.0 -0.0008304 -0.0022685 0.0002323 26 H 1.0 -0.0008330 0.0001234 -0.0003762 27 H 1.0 0.0009061 0.0000020 0.0010343 28 H 1.0 -0.0009329 0.0002668 -0.0009438 29 H 1.0 -0.0008737 -0.0005125 0.0000295 30 H 1.0 0.0008213 -0.0009217 -0.0000588 31 H 1.0 0.0001645 -0.0020583 -0.0000005 MAXIMUM GRADIENT = 0.0220729 RMS GRADIENT = 0.0050205 NSERCH: 13 E= -146.8753857405 GRAD. MAX= 0.0220729 R.M.S.= 0.0050205 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0016307832 PREDICTED ENERGY CHANGE WAS -0.0012984690 RATIO= -1.256 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 454.073237 TRIM/QA LAMBDA FOR NON-TS MODES = -0.15168441 TRIM/QA STEP HAS LENGTH = 0.088388 RADIUS OF STEP TAKEN= 0.08839 CURRENT TRUST RADIUS= 0.08839 BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3769381009 1.1432906142 0.0988129312 C 6.0 -4.4103224068 0.3966254743 0.0588757021 C 6.0 -4.5072368980 -1.0645623668 0.0429306391 C 6.0 -3.3894944859 -1.8403981768 -0.0208135945 C 6.0 -2.0480886575 -1.2806821449 -0.0167196598 C 6.0 -1.9240288181 0.1129392229 -0.0100966619 C 6.0 -3.0318232349 0.9708140543 0.0505532873 C 6.0 -0.8526974305 -2.1379281249 -0.0272006658 C 6.0 0.4131320786 -1.3608043250 -0.0310712883 C 6.0 0.4834286630 0.0143709985 -0.0141035162 O 8.0 -0.7035944757 0.7600382692 -0.0198940765 C 6.0 1.6688477059 0.8601856432 -0.0222722221 O 8.0 -3.4149817172 -3.2026495312 -0.0272695836 C 6.0 2.9398556792 0.2340440979 -0.0119926185 C 6.0 4.0847524813 1.0209755692 -0.0128575269 C 6.0 3.9973058292 2.4409390093 -0.0034016431 C 6.0 2.7370818614 3.0564409659 -0.0175634462 C 6.0 1.5815729842 2.2714808532 -0.0117960066 O 8.0 -0.8016774580 -3.3500534721 -0.0395591219 O 8.0 1.5518008803 -2.1155430363 -0.0190469702 O 8.0 5.1034071085 3.2417270910 -0.0100043163 O 8.0 5.3674795462 0.5139277690 -0.0088998240 H 1.0 -5.5179511178 -1.4667140611 0.0676275893 H 1.0 -2.9188222336 2.0523247923 0.0956300638 H 1.0 -4.3424476733 -3.5701334077 -0.0093730717 H 1.0 3.0315756505 -0.8543188526 -0.0131433029 H 1.0 2.6877595941 4.1456607430 -0.0104200566 H 1.0 0.6001650409 2.7505761483 -0.0166781685 H 1.0 1.2966420586 -3.1027914178 -0.0224098280 H 1.0 5.9394969672 2.6885350249 -0.0078962139 H 1.0 5.3646905792 -0.4785874232 -0.0101768291 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.2220678 * 2.3736297 * 3.5870101 4.1194939 2 C 1.2220678 * 0.0000000 1.4644851 * 2.4602266 * 2.8981414 * 3 C 2.3736297 * 1.4644851 * 0.0000000 1.3621060 * 2.4693473 * 4 C 3.5870101 2.4602266 * 1.3621060 * 0.0000000 1.4535021 * 5 C 4.1194939 2.8981414 * 2.4693473 * 1.4535021 * 0.0000000 6 C 3.6050059 2.5033759 * 2.8394165 * 2.4419729 * 1.3991480 * 7 C 2.3519441 * 1.4933257 * 2.5138935 * 2.8347727 * 2.4579452 * 8 C 5.5902620 4.3689892 3.8095526 2.5541934 * 1.4710339 * 9 C 6.3096968 5.1344292 4.9298343 3.8327646 2.4625664 * 10 C 5.9691799 4.9091999 5.1062797 4.2941527 2.8435452 * 11 O 4.6905345 3.7253329 4.2191006 3.7384929 2.4438115 * 12 C 7.0525107 6.0973586 6.4693838 5.7341068 4.2894011 13 O 4.7699440 3.7353587 2.4019505 * 1.3625051 * 2.3584882 * 14 C 8.3670823 7.3523175 7.5596682 6.6606353 5.2128693 15 C 9.4631401 8.5182895 8.8416550 8.0032425 6.5505254 16 C 9.4641845 8.6528209 9.1988007 8.5378551 7.0991151 17 C 8.3373262 7.6266539 8.3346555 7.8430850 6.4582114 18 C 7.0502428 6.2787648 6.9430386 6.4512900 5.0786150 19 O 6.4142262 5.2028464 4.3544741 2.9960320 * 2.4158560 * 20 O 7.6577615 6.4702378 6.1498244 4.9489502 3.6954300 21 O 10.6889154 9.9302768 10.5314486 9.8973477 8.4614492 22 O 10.7633736 9.7787404 10.0002171 9.0679428 7.6296355 23 H 2.6139972 * 2.1677067 * 1.0880621 * 2.1628198 * 3.4758694 24 H 2.6208180 * 2.2287359 * 3.4986889 3.9228030 3.4466991 25 H 4.8268251 3.9679265 2.5115289 * 1.9749012 * 3.2412535 26 H 8.6432680 7.5466479 7.5419521 6.4963492 5.0975276 27 H 8.6061320 8.0276295 8.8835379 8.5303005 7.2023257 28 H 6.1905143 5.5364047 6.3752953 6.0823059 4.8233071 29 H 7.9107888 6.6949212 6.1517199 4.8531964 3.8088500 30 H 11.4219468 10.6007579 11.1005663 10.3702210 8.9194331 31 H 10.8639290 9.8143591 9.8894458 8.8594807 7.4560509 6 C 7 C 8 C 9 C 10 C 1 O 3.6050059 2.3519441 * 5.5902620 6.3096968 5.9691799 2 C 2.5033759 * 1.4933257 * 4.3689892 5.1344292 4.9091999 3 C 2.8394165 * 2.5138935 * 3.8095526 4.9298343 5.1062797 4 C 2.4419729 * 2.8347727 * 2.5541934 * 3.8327646 4.2941527 5 C 1.3991480 * 2.4579452 * 1.4710339 * 2.4625664 * 2.8435452 * 6 C 0.0000000 1.4024393 * 2.4928793 * 2.7630927 * 2.4094778 * 7 C 1.4024393 * 0.0000000 3.7972244 4.1606278 3.6436190 8 C 2.4928793 * 3.7972244 0.0000000 1.4853487 * 2.5333369 * 9 C 2.7630927 * 4.1606278 1.4853487 * 0.0000000 1.3770754 * 10 C 2.4094778 * 3.6436190 2.5333369 * 1.3770754 * 0.0000000 11 O 1.3814098 * 2.3388113 * 2.9018088 * 2.3969098 * 1.4018121 * 12 C 3.6697803 4.7025365 3.9175120 2.5514105 * 1.4562580 * 13 O 3.6354318 4.1917377 2.7746950 * 4.2481600 5.0544038 14 C 4.8653923 6.0172827 4.4732474 2.9880157 * 2.4662308 * 15 C 6.0770050 7.1170350 5.8615092 4.3765287 3.7393566 16 C 6.3625334 7.1814228 6.6700167 5.2249708 4.2703255 17 C 5.5127317 6.1347164 6.3141174 4.9912905 3.7859153 18 C 4.1168615 4.7936464 5.0367447 3.8156417 2.5100739 * 19 O 3.6404476 4.8632876 1.2132616 * 2.3308682 * 3.6015966 20 O 4.1288746 5.5263057 2.4046163 * 1.3661412 * 2.3828507 * 21 O 7.6924748 8.4464600 8.0259683 6.5713331 5.6356051 22 O 7.3025261 8.4119300 6.7618989 5.2972324 4.9095353 23 H 3.9265281 3.4817620 4.7142457 5.9328498 6.1819780 24 H 2.1822027 * 1.0883320 * 4.6735617 4.7715221 3.9674435 25 H 4.4061065 4.7266829 3.7722522 5.2437720 6.0114704 26 H 5.0491200 6.3324540 4.0908957 2.6670387 * 2.6921508 * 27 H 6.1262905 6.5419414 7.2123926 5.9578112 4.6825894 28 H 3.6508528 4.0451714 5.0998426 4.1156576 2.7386954 * 29 H 4.5512412 5.9443416 2.3559806 * 1.9532496 * 3.2215038 30 H 8.2745838 9.1344714 8.3324081 6.8511601 6.0761726 31 H 7.3126831 8.5209094 6.4350303 5.0295800 4.9060923 11 O 12 C 13 O 14 C 15 C 1 O 4.6905345 7.0525107 4.7699440 8.3670823 9.4631401 2 C 3.7253329 6.0973586 3.7353587 7.3523175 8.5182895 3 C 4.2191006 6.4693838 2.4019505 * 7.5596682 8.8416550 4 C 3.7384929 5.7341068 1.3625051 * 6.6606353 8.0032425 5 C 2.4438115 * 4.2894011 2.3584882 * 5.2128693 6.5505254 6 C 1.3814098 * 3.6697803 3.6354318 4.8653923 6.0770050 7 C 2.3388113 * 4.7025365 4.1917377 6.0172827 7.1170350 8 C 2.9018088 * 3.9175120 2.7746950 * 4.4732474 5.8615092 9 C 2.3969098 * 2.5514105 * 4.2481600 2.9880157 * 4.3765287 10 C 1.4018121 * 1.4562580 * 5.0544038 2.4662308 * 3.7393566 11 O 0.0000000 2.3745562 * 4.8015174 3.6812310 4.7954566 12 C 2.3745562 * 0.0000000 6.5078396 1.4169051 * 2.4212678 * 13 O 4.8015174 6.5078396 0.0000000 7.2246145 8.6072777 14 C 3.6812310 1.4169051 * 7.2246145 0.0000000 1.3892626 * 15 C 4.7954566 2.4212678 * 8.6072777 1.3892626 * 0.0000000 16 C 4.9924105 2.8144013 * 9.3162583 2.4471738 * 1.4226850 * 17 C 4.1366320 2.4422702 * 8.7763429 2.8296771 * 2.4411796 * 18 C 2.7398019 * 1.4140300 * 7.4116059 2.4486895 * 2.7981551 * 19 O 4.1113089 4.8815886 2.6174870 * 5.1812726 6.5562036 20 O 3.6545556 2.9780315 * 5.0843680 2.7289752 * 4.0315792 21 O 6.3150728 4.1794842 10.6814436 3.7050122 2.4432361 * 22 O 6.0760704 3.7148285 9.5365041 2.4437066 * 1.3793121 * 23 H 5.3051028 7.5546424 2.7285450 * 8.6274801 9.9200299 24 H 2.5672133 * 4.7414989 5.2797759 6.1352941 7.0799371 25 H 5.6561250 7.4675006 0.9977764 * 8.2160645 9.5966659 26 H 4.0691142 2.1901225 * 6.8609736 1.0922215 * 2.1507930 * 27 H 4.7920571 3.4398646 9.5520364 3.9197321 3.4227551 28 H 2.3795042 * 2.1715640 * 7.1806972 3.4361472 3.8902291 29 H 4.3499892 3.9804176 4.7126844 3.7195068 4.9778615 30 H 6.9173628 4.6455907 11.0549854 3.8758728 2.4941644 * 31 H 6.1934136 3.9308668 9.1925759 2.5273843 * 1.9715319 * 16 C 17 C 18 C 19 O 20 O 1 O 9.4641845 8.3373262 7.0502428 6.4142262 7.6577615 2 C 8.6528209 7.6266539 6.2787648 5.2028464 6.4702378 3 C 9.1988007 8.3346555 6.9430386 4.3544741 6.1498244 4 C 8.5378551 7.8430850 6.4512900 2.9960320 * 4.9489502 5 C 7.0991151 6.4582114 5.0786150 2.4158560 * 3.6954300 6 C 6.3625334 5.5127317 4.1168615 3.6404476 4.1288746 7 C 7.1814228 6.1347164 4.7936464 4.8632876 5.5263057 8 C 6.6700167 6.3141174 5.0367447 1.2132616 * 2.4046163 * 9 C 5.2249708 4.9912905 3.8156417 2.3308682 * 1.3661412 * 10 C 4.2703255 3.7859153 2.5100739 * 3.6015966 2.3828507 * 11 O 4.9924105 4.1366320 2.7398019 * 4.1113089 3.6545556 12 C 2.8144013 * 2.4422702 * 1.4140300 * 4.8815886 2.9780315 * 13 O 9.3162583 8.7763429 7.4116059 2.6174870 * 5.0843680 14 C 2.4471738 * 2.8296771 * 2.4486895 * 5.1812726 2.7289752 * 15 C 1.4226850 * 2.4411796 * 2.7981551 * 6.5562036 4.0315792 16 C 0.0000000 1.4025718 * 2.4216837 * 7.5211131 5.1712927 17 C 1.4025718 * 0.0000000 1.3969239 * 7.3189120 5.3060637 18 C 2.4216837 * 1.3969239 * 0.0000000 6.1059235 4.3871309 19 O 7.5211131 7.3189120 6.1059235 0.0000000 2.6576864 * 20 O 5.1712927 5.3060637 4.3871309 2.6576864 * 0.0000000 21 O 1.3655641 * 2.3735803 * 3.6530394 8.8499982 6.4276226 22 O 2.3644827 * 3.6583385 4.1739777 7.2794086 4.6339641 23 H 10.2866376 9.4133819 8.0239424 5.0795367 7.0999919 24 H 6.9277454 5.7454602 4.5070086 5.8039873 6.1131615 25 H 10.2802975 9.6969734 8.3197646 3.5477317 6.0710866 26 H 3.4338687 3.9218348 3.4457413 4.5741905 1.9443391 * 27 H 2.1496597 * 1.0903593 * 2.1762815 * 8.2681770 6.3634228 28 H 3.4112486 2.1586958 * 1.0921162 * 6.2596619 4.9582993 29 H 6.1665949 6.3254276 5.3818306 2.1129073 * 1.0196944 * 30 H 1.9579148 * 3.2234936 4.3778363 9.0503583 6.5062406 31 H 3.2238830 4.4046348 4.6770564 6.8022258 4.1494373 21 O 22 O 23 H 24 H 25 H 1 O 10.6889154 10.7633736 2.6139972 * 2.6208180 * 4.8268251 2 C 9.9302768 9.7787404 2.1677067 * 2.2287359 * 3.9679265 3 C 10.5314486 10.0002171 1.0880621 * 3.4986889 2.5115289 * 4 C 9.8973477 9.0679428 2.1628198 * 3.9228030 1.9749012 * 5 C 8.4614492 7.6296355 3.4758694 3.4466991 3.2412535 6 C 7.6924748 7.3025261 3.9265281 2.1822027 * 4.4061065 7 C 8.4464600 8.4119300 3.4817620 1.0883320 * 4.7266829 8 C 8.0259683 6.7618989 4.7142457 4.6735617 3.7722522 9 C 6.5713331 5.2972324 5.9328498 4.7715221 5.2437720 10 C 5.6356051 4.9095353 6.1819780 3.9674435 6.0114704 11 O 6.3150728 6.0760704 5.3051028 2.5672133 * 5.6561250 12 C 4.1794842 3.7148285 7.5546424 4.7414989 7.4675006 13 O 10.6814436 9.5365041 2.7285450 * 5.2797759 0.9977764 * 14 C 3.7050122 2.4437066 * 8.6274801 6.1352941 8.2160645 15 C 2.4432361 * 1.3793121 * 9.9200299 7.0799371 9.5966659 16 C 1.3655641 * 2.3644827 * 10.2866376 6.9277454 10.2802975 17 C 2.3735803 * 3.6583385 9.4133819 5.7454602 9.6969734 18 C 3.6530394 4.1739777 8.0239424 4.5070086 8.3197646 19 O 8.8499982 7.2794086 5.0795367 5.8039873 3.5477317 20 O 6.4276226 4.6339641 7.0999919 6.1131615 6.0710866 21 O 0.0000000 2.7405519 * 11.6184636 8.1106103 11.6458412 22 O 2.7405519 * 0.0000000 11.0644204 8.4285461 10.5338617 23 H 11.6184636 11.0644204 0.0000000 4.3749159 2.4108319 * 24 H 8.1106103 8.4285461 4.3749159 0.0000000 5.8008423 25 H 11.6458412 10.5338617 2.4108319 * 5.8008423 0.0000000 26 H 4.5902165 2.7071320 * 8.5718119 6.6232654 7.8582366 27 H 2.5792342 * 4.5133564 9.9417569 5.9855711 10.4382611 28 H 4.5299518 5.2659229 7.4312845 3.5893509 8.0237674 29 H 7.3989546 5.4454162 7.0088184 6.6602775 5.6584372 30 H 1.0025329 * 2.2485821 * 12.1879004 8.8817397 12.0369979 31 H 3.7294784 0.9925199 * 10.9276868 8.6621762 10.1875507 26 H 27 H 28 H 29 H 30 H 1 O 8.6432680 8.6061320 6.1905143 7.9107888 11.4219468 2 C 7.5466479 8.0276295 5.5364047 6.6949212 10.6007579 3 C 7.5419521 8.8835379 6.3752953 6.1517199 11.1005663 4 C 6.4963492 8.5303005 6.0823059 4.8531964 10.3702210 5 C 5.0975276 7.2023257 4.8233071 3.8088500 8.9194331 6 C 5.0491200 6.1262905 3.6508528 4.5512412 8.2745838 7 C 6.3324540 6.5419414 4.0451714 5.9443416 9.1344714 8 C 4.0908957 7.2123926 5.0998426 2.3559806 * 8.3324081 9 C 2.6670387 * 5.9578112 4.1156576 1.9532496 * 6.8511601 10 C 2.6921508 * 4.6825894 2.7386954 * 3.2215038 6.0761726 11 O 4.0691142 4.7920571 2.3795042 * 4.3499892 6.9173628 12 C 2.1901225 * 3.4398646 2.1715640 * 3.9804176 4.6455907 13 O 6.8609736 9.5520364 7.1806972 4.7126844 11.0549854 14 C 1.0922215 * 3.9197321 3.4361472 3.7195068 3.8758728 15 C 2.1507930 * 3.4227551 3.8902291 4.9778615 2.4941644 * 16 C 3.4338687 2.1496597 * 3.4112486 6.1665949 1.9579148 * 17 C 3.9218348 1.0903593 * 2.1586958 * 6.3254276 3.2234936 18 C 3.4457413 2.1762815 * 1.0921162 * 5.3818306 4.3778363 19 O 4.5741905 8.2681770 6.2596619 2.1129073 * 9.0503583 20 O 1.9443391 * 6.3634228 4.9582993 1.0196944 * 6.5062406 21 O 4.5902165 2.5792342 * 4.5299518 7.3989546 1.0025329 * 22 O 2.7071320 * 4.5133564 5.2659229 5.4454162 2.2485821 * 23 H 8.5718119 9.9417569 7.4312845 7.0088184 12.1879004 24 H 6.6232654 5.9855711 3.5893509 6.6602775 8.8817397 25 H 7.8582366 10.4382611 8.0237674 5.6584372 12.0369979 26 H 0.0000000 5.0117874 4.3482224 2.8400192 * 4.5834318 27 H 5.0117874 0.0000000 2.5108467 * 7.3807459 3.5632875 28 H 4.3482224 2.5108467 * 0.0000000 5.8946607 5.3396996 29 H 2.8400192 * 7.3807459 5.8946607 0.0000000 7.4226528 30 H 4.5834318 3.5632875 5.3396996 7.4226528 0.0000000 31 H 2.3631776 * 5.3431854 5.7557140 4.8410345 3.2188619 31 H 1 O 10.8639290 2 C 9.8143591 3 C 9.8894458 4 C 8.8594807 5 C 7.4560509 6 C 7.3126831 7 C 8.5209094 8 C 6.4350303 9 C 5.0295800 10 C 4.9060923 11 O 6.1934136 12 C 3.9308668 13 O 9.1925759 14 C 2.5273843 * 15 C 1.9715319 * 16 C 3.2238830 17 C 4.4046348 18 C 4.6770564 19 O 6.8022258 20 O 4.1494373 21 O 3.7294784 22 O 0.9925199 * 23 H 10.9276868 24 H 8.6621762 25 H 10.1875507 26 H 2.3631776 * 27 H 5.3431854 28 H 5.7557140 29 H 4.8410345 30 H 3.2188619 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 76.26% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 76.26% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 1.00E-04 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8745538834 -146.8745538834 0.013538676 0.006043406 0 0 2 1 -146.8766125568 -0.0020586734 0.011224640 0.001682525 0 0 3 2 -146.8770797866 -0.0004672298 0.004160354 0.000580307 0 0 4 3 -146.8771092370 -0.0000294504 0.006060639 0.000361612 0 0 5 4 -146.8771248391 -0.0000156021 0.002799100 0.000156637 0 0 6 5 -146.8771279076 -0.0000030685 0.004002274 0.000114673 0 0 7 6 -146.8771306018 -0.0000026942 0.001214977 0.000051060 0 0 8 7 -146.8771312339 -0.0000006321 0.000879317 0.000035952 0 0 9 8 -146.8771315796 -0.0000003457 0.000720781 0.000028486 0 0 10 9 -146.8771317520 -0.0000001724 0.000944357 0.000022580 0 0 11 10 -146.8771319142 -0.0000001621 0.000823968 0.000018320 0 0 12 11 -146.8771320243 -0.0000001102 0.000519145 0.000015747 0 0 13 12 -146.8771320832 -0.0000000589 0.000195491 0.000011406 0 0 14 13 -146.8771321032 -0.0000000199 0.000115313 0.000007376 0 0 15 14 -146.8771321110 -0.0000000078 0.000097612 0.000004140 0 0 16 15 -146.8771321153 -0.0000000043 0.000075439 0.000002853 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-PM6 ENERGY IS -146.8771321153 AFTER 16 ITERATIONS HEAT OF FORMATION IS -185.98389 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.479 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.1 SECONDS, CPU UTILIZATION IS 76.90% NSERCH= 14 ENERGY= -146.8771321 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0057296 0.0049435 0.0008767 2 C 6.0 0.0042951 -0.0059368 -0.0025425 3 C 6.0 0.0017646 -0.0030152 0.0030264 4 C 6.0 0.0022296 0.0047853 -0.0052946 5 C 6.0 0.0002661 0.0055389 0.0028777 6 C 6.0 -0.0037515 0.0025282 -0.0025311 7 C 6.0 0.0007442 -0.0023835 0.0014479 8 C 6.0 0.0006970 -0.0013556 0.0013872 9 C 6.0 -0.0008367 0.0009256 -0.0021332 10 C 6.0 -0.0009039 0.0021022 0.0023460 11 O 8.0 -0.0007387 -0.0043946 -0.0003005 12 C 6.0 0.0012531 0.0010635 -0.0027001 13 O 8.0 -0.0020565 -0.0029713 0.0012514 14 C 6.0 0.0006550 -0.0014511 0.0012611 15 C 6.0 -0.0013443 0.0014406 -0.0011916 16 C 6.0 -0.0016782 -0.0008079 0.0024017 17 C 6.0 0.0001693 -0.0012993 -0.0024898 18 C 6.0 0.0000707 0.0016199 0.0021878 19 O 8.0 0.0016460 0.0000708 -0.0004195 20 O 8.0 0.0005256 -0.0001924 0.0004791 21 O 8.0 0.0016446 0.0005425 -0.0004824 22 O 8.0 0.0008963 -0.0011011 0.0000559 23 H 1.0 -0.0004660 0.0003170 -0.0000572 24 H 1.0 0.0008059 0.0004397 0.0003021 25 H 1.0 0.0004287 -0.0010368 0.0000753 26 H 1.0 -0.0006012 0.0003233 -0.0000815 27 H 1.0 0.0007897 -0.0000741 0.0004938 28 H 1.0 -0.0003973 0.0003674 -0.0002993 29 H 1.0 -0.0004197 0.0003120 0.0000869 30 H 1.0 -0.0000112 -0.0003628 -0.0000376 31 H 1.0 0.0000536 -0.0009378 0.0000040 MAXIMUM GRADIENT = 0.0059368 RMS GRADIENT = 0.0020309 NSERCH: 14 E= -146.8771321153 GRAD. MAX= 0.0059368 R.M.S.= 0.0020309 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0017463748 PREDICTED ENERGY CHANGE WAS -0.0022052264 RATIO= 0.792 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 430.032635 TRIM/QA LAMBDA FOR NON-TS MODES = -0.06814498 TRIM/QA STEP HAS LENGTH = 0.125000 RADIUS OF STEP TAKEN= 0.12500 CURRENT TRUST RADIUS= 0.12500 BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3757523572 1.1372633903 0.0930812969 C 6.0 -4.3997592851 0.4062093133 0.0837427067 C 6.0 -4.5112658004 -1.0522169965 0.0265134099 C 6.0 -3.3996630084 -1.8469355948 -0.0103645396 C 6.0 -2.0525203189 -1.2977163641 -0.0213981178 C 6.0 -1.9140422058 0.1038380051 0.0005502374 C 6.0 -3.0230814010 0.9773581929 0.0307933787 C 6.0 -0.8529061432 -2.1350708993 -0.0352587737 C 6.0 0.4143774579 -1.3633125114 -0.0229958170 C 6.0 0.4818283869 0.0100293267 -0.0222859352 O 8.0 -0.7002825179 0.7773831585 -0.0204607630 C 6.0 1.6631295632 0.8552930697 -0.0143834889 O 8.0 -3.4051115195 -3.1974986564 -0.0299068946 C 6.0 2.9347841296 0.2337206057 -0.0156101018 C 6.0 4.0832816845 1.0158238679 -0.0068722411 C 6.0 3.9966580639 2.4387510543 -0.0158943116 C 6.0 2.7348505067 3.0576048968 -0.0056345696 C 6.0 1.5812219961 2.2658260925 -0.0195574354 O 8.0 -0.8031536328 -3.3499926414 -0.0361745335 O 8.0 1.5506266354 -2.1143421351 -0.0203079893 O 8.0 5.0953974497 3.2394383933 -0.0072646366 O 8.0 5.3651783738 0.5182421834 -0.0091153329 H 1.0 -5.5131449955 -1.4677799440 0.0700668622 H 1.0 -2.9196174309 2.0542947769 0.0999151241 H 1.0 -4.3374450355 -3.5661081701 -0.0095411199 H 1.0 3.0264161402 -0.8576938278 -0.0130894265 H 1.0 2.6831100790 4.1459092311 -0.0129726173 H 1.0 0.6011437096 2.7477154241 -0.0160436956 H 1.0 1.2958976067 -3.1038316481 -0.0221838916 H 1.0 5.9386843430 2.6931010392 -0.0075647709 H 1.0 5.3700495260 -0.4755726329 -0.0100120126 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.2194629 * 2.3549082 * 3.5806527 4.1214200 2 C 1.2194629 * 0.0000000 1.4638020 * 2.4669233 * 2.9024038 * 3 C 2.3549082 * 1.4638020 * 0.0000000 1.3669669 * 2.4714358 * 4 C 3.5806527 2.4669233 * 1.3669669 * 0.0000000 1.4548391 * 5 C 4.1214200 2.9024038 * 2.4714358 * 1.4548391 * 0.0000000 6 C 3.6138577 2.5054219 * 2.8430103 * 2.4520820 * 1.4085498 * 7 C 2.3589214 * 1.4913942 * 2.5167214 * 2.8495865 * 2.4740002 * 8 C 5.5839754 4.3649094 3.8157547 2.5631255 * 1.4630205 * 9 C 6.3080866 5.1301572 4.9357059 3.8446008 2.4677703 * 10 C 5.9661728 4.8987854 5.1050699 4.3028405 2.8518631 * 11 O 4.6906741 3.7195103 4.2276751 3.7648115 2.4768096 * 12 C 7.0453470 6.0802900 6.4624628 5.7388086 4.2943629 13 O 4.7632671 3.7401807 2.4143310 * 1.3507154 * 2.3321124 * 14 C 8.3602165 7.3372441 7.5563926 6.6674117 5.2171389 15 C 9.4603416 8.5053998 8.8399182 8.0118578 6.5574954 16 C 9.4629711 8.6395010 9.1963811 8.5482575 7.1101180 17 C 8.3354265 7.6118686 8.3305385 7.8540942 6.4720933 18 C 7.0488179 6.2642623 6.9375745 6.4594201 5.0894913 19 O 6.4078727 5.2018271 4.3627742 3.0002846 2.4027013 * 20 O 7.6524847 6.4630565 6.1544165 4.9575168 3.6945293 21 O 10.6805518 9.9092619 10.5217596 9.9013768 8.4663275 22 O 10.7592390 9.7660218 10.0005880 9.0783540 7.6367605 23 H 2.6087655 * 2.1798281 * 1.0855189 * 2.1487285 * 3.4660079 24 H 2.6217536 * 2.2152352 * 3.4912960 3.9322009 3.4644701 25 H 4.8177087 3.9739012 2.5201513 * 1.9583131 * 3.2197240 26 H 8.6364091 7.5335854 7.5402955 6.5017767 5.0979687 27 H 8.6028170 8.0101029 8.8758729 8.5389885 7.2152149 28 H 6.1910218 5.5228289 6.3700886 6.0923973 4.8381277 29 H 7.9063953 6.6911969 6.1591104 4.8608864 3.8044652 30 H 11.4213501 10.5887500 11.1009021 10.3834807 8.9323103 31 H 10.8666520 9.8099691 9.8981940 8.8762883 7.4679711 6 C 7 C 8 C 9 C 10 C 1 O 3.6138577 2.3589214 * 5.5839754 6.3080866 5.9661728 2 C 2.5054219 * 1.4913942 * 4.3649094 5.1301572 4.8987854 3 C 2.8430103 * 2.5167214 * 3.8157547 4.9357059 5.1050699 4 C 2.4520820 * 2.8495865 * 2.5631255 * 3.8446008 4.3028405 5 C 1.4085498 * 2.4740002 * 1.4630205 * 2.4677703 * 2.8518631 * 6 C 0.0000000 1.4120624 * 2.4779034 * 2.7522033 * 2.3978151 * 7 C 1.4120624 * 0.0000000 3.7948964 4.1590571 3.6363354 8 C 2.4779034 * 3.7948964 0.0000000 1.4838359 * 2.5264876 * 9 C 2.7522033 * 4.1590571 1.4838359 * 0.0000000 1.3749974 * 10 C 2.3978151 * 3.6363354 2.5264876 * 1.3749974 * 0.0000000 11 O 1.3882785 * 2.3319545 * 2.9164879 * 2.4135143 * 1.4093337 * 12 C 3.6552791 4.6880181 3.9080875 2.5459118 * 1.4525859 * 13 O 3.6225735 4.1927391 2.7645133 * 4.2370724 5.0395035 14 C 4.8505925 6.0042745 4.4674553 2.9837927 * 2.4631432 * 15 C 6.0662729 7.1065670 5.8561842 4.3728032 3.7392949 16 C 6.3551921 7.1703969 6.6662205 5.2238369 4.2723246 17 C 5.5079016 6.1222980 6.3116367 4.9929357 3.7900004 18 C 4.1099232 4.7814532 5.0292266 3.8121103 2.5094407 * 19 O 3.6282735 4.8640034 1.2159404 * 2.3301188 * 3.5973767 20 O 4.1139626 5.5208720 2.4036687 * 1.3620260 * 2.3780849 * 21 O 7.6788212 8.4278202 8.0167605 6.5648695 5.6315476 22 O 7.2910134 8.4009096 6.7605716 5.2963072 4.9097414 23 H 3.9278947 3.4900802 4.7089486 5.9291733 6.1751239 24 H 2.1966649 * 1.0841010 * 4.6733663 4.7760516 3.9703637 25 H 4.3978959 4.7299329 3.7670334 5.2375860 6.0011931 26 H 5.0331758 6.3218480 4.0842778 2.6605440 * 2.6884856 * 27 H 6.1214648 6.5270401 7.2079552 5.9580846 4.6852140 28 H 3.6491812 4.0337781 5.0947259 4.1152741 2.7402920 * 29 H 4.5379924 5.9424319 2.3571224 * 1.9510216 * 3.2185150 30 H 8.2685950 9.1246090 8.3329294 6.8536629 6.0808196 31 H 7.3071075 8.5180585 6.4404774 5.0345741 4.9122974 11 O 12 C 13 O 14 C 15 C 1 O 4.6906741 7.0453470 4.7632671 8.3602165 9.4603416 2 C 3.7195103 6.0802900 3.7401807 7.3372441 8.5053998 3 C 4.2276751 6.4624628 2.4143310 * 7.5563926 8.8399182 4 C 3.7648115 5.7388086 1.3507154 * 6.6674117 8.0118578 5 C 2.4768096 * 4.2943629 2.3321124 * 5.2171389 6.5574954 6 C 1.3882785 * 3.6552791 3.6225735 4.8505925 6.0662729 7 C 2.3319545 * 4.6880181 4.1927391 6.0042745 7.1065670 8 C 2.9164879 * 3.9080875 2.7645133 * 4.4674553 5.8561842 9 C 2.4135143 * 2.5459118 * 4.2370724 2.9837927 * 4.3728032 10 C 1.4093337 * 1.4525859 * 5.0395035 2.4631432 * 3.7392949 11 O 0.0000000 2.3647037 * 4.8078971 3.6755002 4.7895224 12 C 2.3647037 * 0.0000000 6.4894090 1.4154360 * 2.4254820 * 13 O 4.8078971 6.4894090 0.0000000 7.2088659 8.5923600 14 C 3.6755002 1.4154360 * 7.2088659 0.0000000 1.3895354 * 15 C 4.7895224 2.4254820 * 8.5923600 1.3895354 * 0.0000000 16 C 4.9821095 2.8200526 * 9.3034241 2.4473936 * 1.4255900 * 17 C 4.1230777 2.4492529 * 8.7650467 2.8309708 * 2.4468629 * 18 C 2.7241010 * 1.4129186 * 7.3967254 2.4416385 * 2.7969571 * 19 O 4.1286875 4.8751877 2.6064302 * 5.1783783 6.5527447 20 O 3.6645146 2.9717714 * 5.0727370 2.7256766 * 4.0264701 21 O 6.2969672 4.1790744 10.6627072 3.7017103 2.4431210 * 22 O 6.0710047 3.7173642 9.5249749 2.4470004 * 1.3750824 * 23 H 5.3115532 7.5433889 2.7286859 * 8.6180016 9.9129013 24 H 2.5632872 * 4.7383794 5.2757836 6.1320351 7.0802840 25 H 5.6652438 7.4535701 1.0027629 * 8.2051236 9.5865920 26 H 4.0696209 2.1892638 * 6.8439402 1.0952572 * 2.1510630 * 27 H 4.7743449 3.4450714 9.5389920 3.9202763 3.4289870 28 H 2.3613426 * 2.1700413 * 7.1690895 3.4301673 3.8890638 29 H 4.3644663 3.9761273 4.7019485 3.7182317 4.9740633 30 H 6.9098497 4.6538106 11.0456410 3.8822717 2.5011554 * 31 H 6.1983013 3.9385884 9.1876400 2.5364632 * 1.9697829 * 16 C 17 C 18 C 19 O 20 O 1 O 9.4629711 8.3354265 7.0488179 6.4078727 7.6524847 2 C 8.6395010 7.6118686 6.2642623 5.2018271 6.4630565 3 C 9.1963811 8.3305385 6.9375745 4.3627742 6.1544165 4 C 8.5482575 7.8540942 6.4594201 3.0002846 4.9575168 5 C 7.1101180 6.4720933 5.0894913 2.4027013 * 3.6945293 6 C 6.3551921 5.5079016 4.1099232 3.6282735 4.1139626 7 C 7.1703969 6.1222980 4.7814532 4.8640034 5.5208720 8 C 6.6662205 6.3116367 5.0292266 1.2159404 * 2.4036687 * 9 C 5.2238369 4.9929357 3.8121103 2.3301188 * 1.3620260 * 10 C 4.2723246 3.7900004 2.5094407 * 3.5973767 2.3780849 * 11 O 4.9821095 4.1230777 2.7241010 * 4.1286875 3.6645146 12 C 2.8200526 * 2.4492529 * 1.4129186 * 4.8751877 2.9717714 * 13 O 9.3034241 8.7650467 7.3967254 2.6064302 * 5.0727370 14 C 2.4473936 * 2.8309708 * 2.4416385 * 5.1783783 2.7256766 * 15 C 1.4255900 * 2.4468629 * 2.7969571 * 6.5527447 4.0264701 16 C 0.0000000 1.4054336 * 2.4216209 * 7.5198509 5.1685343 17 C 1.4054336 * 0.0000000 1.3992735 * 7.3195432 5.3058117 18 C 2.4216209 * 1.3992735 * 0.0000000 6.1010608 4.3802751 19 O 7.5198509 7.3195432 6.1010608 0.0000000 2.6584517 * 20 O 5.1685343 5.3058117 4.3802751 2.6584517 * 0.0000000 21 O 1.3595598 * 2.3675405 * 3.6465739 8.8438873 6.4209451 22 O 2.3582299 * 3.6560908 4.1680312 7.2809541 4.6348064 23 H 10.2812805 9.4082022 8.0173493 5.0732663 7.0938762 24 H 6.9279207 5.7437601 4.5073911 5.8055372 6.1135153 25 H 10.2720811 9.6897345 8.3091622 3.5409929 6.0644149 26 H 3.4362663 3.9261470 3.4416573 4.5692112 1.9383425 * 27 H 2.1540209 * 1.0895583 * 2.1792002 * 8.2669897 6.3618645 28 H 3.4095420 2.1561179 * 1.0921461 * 6.2573557 4.9539015 29 H 6.1655794 6.3272553 5.3772336 2.1134822 * 1.0217533 * 30 H 1.9586295 * 3.2245028 4.3783771 9.0538489 6.5089725 31 H 3.2217264 4.4076793 4.6765984 6.8096558 4.1561596 21 O 22 O 23 H 24 H 25 H 1 O 10.6805518 10.7592390 2.6087655 * 2.6217536 * 4.8177087 2 C 9.9092619 9.7660218 2.1798281 * 2.2152352 * 3.9739012 3 C 10.5217596 10.0005880 1.0855189 * 3.4912960 2.5201513 * 4 C 9.9013768 9.0783540 2.1487285 * 3.9322009 1.9583131 * 5 C 8.4663275 7.6367605 3.4660079 3.4644701 3.2197240 6 C 7.6788212 7.2910134 3.9278947 2.1966649 * 4.3978959 7 C 8.4278202 8.4009096 3.4900802 1.0841010 * 4.7299329 8 C 8.0167605 6.7605716 4.7089486 4.6733663 3.7670334 9 C 6.5648695 5.2963072 5.9291733 4.7760516 5.2375860 10 C 5.6315476 4.9097414 6.1751239 3.9703637 6.0011931 11 O 6.2969672 6.0710047 5.3115532 2.5632872 * 5.6652438 12 C 4.1790744 3.7173642 7.5433889 4.7383794 7.4535701 13 O 10.6627072 9.5249749 2.7286859 * 5.2757836 1.0027629 * 14 C 3.7017103 2.4470004 * 8.6180016 6.1320351 8.2051236 15 C 2.4431210 * 1.3750824 * 9.9129013 7.0802840 9.5865920 16 C 1.3595598 * 2.3582299 * 10.2812805 6.9279207 10.2720811 17 C 2.3675405 * 3.6560908 9.4082022 5.7437601 9.6897345 18 C 3.6465739 4.1680312 8.0173493 4.5073911 8.3091622 19 O 8.8438873 7.2809541 5.0732663 5.8055372 3.5409929 20 O 6.4209451 4.6348064 7.0938762 6.1135153 6.0644149 21 O 0.0000000 2.7345373 * 11.6062508 8.1028709 11.6315943 22 O 2.7345373 * 0.0000000 11.0584119 8.4266949 10.5272418 23 H 11.6062508 11.0584119 0.0000000 4.3740469 2.4065721 * 24 H 8.1028709 8.4266949 4.3740469 0.0000000 5.7975120 25 H 11.6315943 10.5272418 2.4065721 * 5.7975120 0.0000000 26 H 4.5899031 2.7134894 * 8.5617302 6.6217643 7.8461438 27 H 2.5769851 * 4.5114824 9.9347370 5.9814839 10.4289701 28 H 4.5210823 5.2599073 7.4271356 3.5902699 8.0158636 29 H 7.3941529 5.4478102 7.0034446 6.6627129 5.6522923 30 H 1.0047972 * 2.2492049 * 12.1845538 8.8819556 12.0323123 31 H 3.7251508 0.9938272 * 10.9286235 8.6678078 10.1875837 26 H 27 H 28 H 29 H 30 H 1 O 8.6364091 8.6028170 6.1910218 7.9063953 11.4213501 2 C 7.5335854 8.0101029 5.5228289 6.6911969 10.5887500 3 C 7.5402955 8.8758729 6.3700886 6.1591104 11.1009021 4 C 6.5017767 8.5389885 6.0923973 4.8608864 10.3834807 5 C 5.0979687 7.2152149 4.8381277 3.8044652 8.9323103 6 C 5.0331758 6.1214648 3.6491812 4.5379924 8.2685950 7 C 6.3218480 6.5270401 4.0337781 5.9424319 9.1246090 8 C 4.0842778 7.2079552 5.0947259 2.3571224 * 8.3329294 9 C 2.6605440 * 5.9580846 4.1152741 1.9510216 * 6.8536629 10 C 2.6884856 * 4.6852140 2.7402920 * 3.2185150 6.0808196 11 O 4.0696209 4.7743449 2.3613426 * 4.3644663 6.9098497 12 C 2.1892638 * 3.4450714 2.1700413 * 3.9761273 4.6538106 13 O 6.8439402 9.5389920 7.1690895 4.7019485 11.0456410 14 C 1.0952572 * 3.9202763 3.4301673 3.7182317 3.8822717 15 C 2.1510630 * 3.4289870 3.8890638 4.9740633 2.5011554 * 16 C 3.4362663 2.1540209 * 3.4095420 6.1655794 1.9586295 * 17 C 3.9261470 1.0895583 * 2.1561179 * 6.3272553 3.2245028 18 C 3.4416573 2.1792002 * 1.0921461 * 5.3772336 4.3783771 19 O 4.5692112 8.2669897 6.2573557 2.1134822 * 9.0538489 20 O 1.9383425 * 6.3618645 4.9539015 1.0217533 * 6.5089725 21 O 4.5899031 2.5769851 * 4.5210823 7.3941529 1.0047972 * 22 O 2.7134894 * 4.5114824 5.2599073 5.4478102 2.2492049 * 23 H 8.5617302 9.9347370 7.4271356 7.0034446 12.1845538 24 H 6.6217643 5.9814839 3.5902699 6.6627129 8.8819556 25 H 7.8461438 10.4289701 8.0158636 5.6522923 12.0323123 26 H 0.0000000 5.0153667 4.3452193 2.8354739 * 4.5923285 27 H 5.0153667 0.0000000 2.5078954 * 7.3812727 3.5650308 28 H 4.3452193 2.5078954 * 0.0000000 5.8926500 5.3378268 29 H 2.8354739 * 7.3812727 5.8926500 0.0000000 7.4269853 30 H 4.5923285 3.5650308 5.3378268 7.4269853 0.0000000 31 H 2.3745828 * 5.3458158 5.7560477 4.8483613 3.2192925 31 H 1 O 10.8666520 2 C 9.8099691 3 C 9.8981940 4 C 8.8762883 5 C 7.4679711 6 C 7.3071075 7 C 8.5180585 8 C 6.4404774 9 C 5.0345741 10 C 4.9122974 11 O 6.1983013 12 C 3.9385884 13 O 9.1876400 14 C 2.5364632 * 15 C 1.9697829 * 16 C 3.2217264 17 C 4.4076793 18 C 4.6765984 19 O 6.8096558 20 O 4.1561596 21 O 3.7251508 22 O 0.9938272 * 23 H 10.9286235 24 H 8.6678078 25 H 10.1875837 26 H 2.3745828 * 27 H 5.3458158 28 H 5.7560477 29 H 4.8483613 30 H 3.2192925 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.1 SECONDS, CPU UTILIZATION IS 76.77% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.1 SECONDS, CPU UTILIZATION IS 76.77% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8726809378 -146.8726809378 0.019003601 0.009204660 0 0 2 1 -146.8757143936 -0.0030334558 0.012851523 0.002458355 0 0 3 2 -146.8763955723 -0.0006811787 0.002750651 0.000731274 0 0 4 3 -146.8764300386 -0.0000344663 0.002603657 0.000381266 0 0 5 4 -146.8764427959 -0.0000127574 0.000706365 0.000074117 0 0 6 5 -146.8764437545 -0.0000009586 0.001329067 0.000059881 0 0 7 6 -146.8764444537 -0.0000006992 0.001061891 0.000048786 0 0 8 7 -146.8764447504 -0.0000002967 0.002036229 0.000043947 0 0 9 8 -146.8764451439 -0.0000003935 0.001344022 0.000031829 0 0 10 9 -146.8764453402 -0.0000001963 0.000844313 0.000020594 0 0 11 10 -146.8764454513 -0.0000001111 0.000298125 0.000015682 0 0 12 11 -146.8764454976 -0.0000000463 0.000169402 0.000008599 0 0 13 12 -146.8764455189 -0.0000000213 0.000096333 0.000005636 0 0 14 13 -146.8764455263 -0.0000000075 0.000072761 0.000004221 0 0 15 14 -146.8764455293 -0.0000000030 0.000068544 0.000003054 0 0 16 15 -146.8764455308 -0.0000000016 0.000065799 0.000002174 0 0 17 16 -146.8764455318 -0.0000000009 0.000048864 0.000001447 0 0 18 17 -146.8764455322 -0.0000000005 0.000030472 0.000000938 0 0 19 18 -146.8764455325 -0.0000000002 0.000017475 0.000000620 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-PM6 ENERGY IS -146.8764455325 AFTER 19 ITERATIONS HEAT OF FORMATION IS -185.55304 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.500 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.12 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 77.25% NSERCH= 15 ENERGY= -146.8764455 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0032941 -0.0007635 -0.0031257 2 C 6.0 0.0044647 -0.0005539 0.0106805 3 C 6.0 -0.0049792 0.0053243 -0.0061368 4 C 6.0 -0.0024828 -0.0086391 -0.0001085 5 C 6.0 -0.0009421 -0.0129863 -0.0000038 6 C 6.0 0.0043479 -0.0035705 0.0026260 7 C 6.0 -0.0025339 0.0060788 -0.0076835 8 C 6.0 -0.0000253 0.0073060 -0.0014310 9 C 6.0 0.0030004 -0.0009950 0.0009427 10 C 6.0 0.0006847 -0.0049194 -0.0005512 11 O 8.0 0.0011711 0.0104425 -0.0006674 12 C 6.0 -0.0023501 -0.0004534 0.0014802 13 O 8.0 0.0051356 0.0053720 0.0003494 14 C 6.0 -0.0022968 0.0016543 -0.0011474 15 C 6.0 0.0021614 -0.0025364 0.0015739 16 C 6.0 0.0037376 0.0009436 -0.0023253 17 C 6.0 -0.0000758 0.0029753 0.0028004 18 C 6.0 -0.0001457 -0.0018260 -0.0021879 19 O 8.0 0.0003480 -0.0012498 0.0006608 20 O 8.0 -0.0014521 0.0024206 -0.0000911 21 O 8.0 -0.0030058 -0.0013219 0.0003533 22 O 8.0 -0.0012924 0.0013769 -0.0002199 23 H 1.0 0.0016622 -0.0015679 0.0016011 24 H 1.0 -0.0012172 -0.0010478 0.0023191 25 H 1.0 -0.0009914 0.0011122 0.0002511 26 H 1.0 -0.0007406 -0.0009909 0.0001645 27 H 1.0 0.0007112 0.0000991 -0.0005988 28 H 1.0 -0.0001054 0.0003820 0.0004142 29 H 1.0 -0.0005394 -0.0000555 0.0000412 30 H 1.0 0.0010699 -0.0006349 0.0000310 31 H 1.0 -0.0000246 -0.0013756 -0.0000110 MAXIMUM GRADIENT = 0.0129863 RMS GRADIENT = 0.0033121 NSERCH: 15 E= -146.8764455325 GRAD. MAX= 0.0129863 R.M.S.= 0.0033121 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0006865828 PREDICTED ENERGY CHANGE WAS -0.0013943592 RATIO= -0.492 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 397.678699 TRIM/QA LAMBDA FOR NON-TS MODES = -0.16714995 TRIM/QA STEP HAS LENGTH = 0.062500 RADIUS OF STEP TAKEN= 0.06250 CURRENT TRUST RADIUS= 0.06250 BEGINNING GEOMETRY SEARCH POINT NSERCH= 16 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3717384490 1.1397451754 0.0978916505 C 6.0 -4.4059823235 0.4064250540 0.0654613240 C 6.0 -4.5080003133 -1.0563323421 0.0351848801 C 6.0 -3.3958025525 -1.8425261433 -0.0065353603 C 6.0 -2.0502186021 -1.2888846409 -0.0237850754 C 6.0 -1.9165227197 0.1073864465 -0.0024120520 C 6.0 -3.0235653821 0.9742566408 0.0422617729 C 6.0 -0.8534700521 -2.1387109082 -0.0351215848 C 6.0 0.4129194793 -1.3637778452 -0.0219967971 C 6.0 0.4832911187 0.0111237340 -0.0244749265 O 8.0 -0.7002521767 0.7675784363 -0.0196638915 C 6.0 1.6660187234 0.8555290016 -0.0138132364 O 8.0 -3.4104920975 -3.1982610131 -0.0317625041 C 6.0 2.9374772061 0.2332288995 -0.0149883754 C 6.0 4.0835316973 1.0177731061 -0.0078345490 C 6.0 3.9953785171 2.4392925645 -0.0153189300 C 6.0 2.7343714649 3.0561180605 -0.0069221968 C 6.0 1.5807537605 2.2663222319 -0.0184833764 O 8.0 -0.8054943855 -3.3517393204 -0.0365174259 O 8.0 1.5511715071 -2.1165408693 -0.0205579976 O 8.0 5.0965271643 3.2416304487 -0.0071083109 O 8.0 5.3671214585 0.5191532714 -0.0087529436 H 1.0 -5.5153375237 -1.4643141459 0.0687689509 H 1.0 -2.9174880364 2.0539289059 0.0977295770 H 1.0 -4.3389131264 -3.5683899370 -0.0095818545 H 1.0 3.0281926635 -0.8567867108 -0.0132554945 H 1.0 2.6814089717 4.1450061616 -0.0126554069 H 1.0 0.6000210715 2.7461045714 -0.0164520744 H 1.0 1.2968386422 -3.1048201114 -0.0221180642 H 1.0 5.9370497164 2.6935448067 -0.0075017723 H 1.0 5.3700945781 -0.4733335291 -0.0099139547 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.2130519 * 2.3606635 * 3.5789901 4.1164963 2 C 1.2130519 * 0.0000000 1.4666232 * 2.4664607 * 2.9037325 * 3 C 2.3606635 * 1.4666232 * 0.0000000 1.3626537 * 2.4694633 * 4 C 3.5789901 2.4664607 * 1.3626537 * 0.0000000 1.4551332 * 5 C 4.1164963 2.9037325 * 2.4694633 * 1.4551332 * 0.0000000 6 C 3.6075395 2.5082743 * 2.8410229 * 2.4475385 * 1.4028201 * 7 C 2.3546545 * 1.4946731 * 2.5153307 * 2.8416909 * 2.4644623 * 8 C 5.5839696 4.3712901 3.8120962 2.5596869 * 1.4678352 * 9 C 6.3043055 5.1344992 4.9308462 3.8387241 2.4642771 * 10 C 5.9640700 4.9060520 5.1045090 4.2992682 2.8475768 * 11 O 4.6877619 3.7242602 4.2223933 3.7521741 2.4599729 * 12 C 7.0443795 6.0891030 6.4634453 5.7359907 4.2905745 13 O 4.7625198 3.7408842 2.4076679 * 1.3560491 * 2.3443817 * 14 C 8.3592810 7.3459422 7.5564953 6.6647778 5.2147882 15 C 9.4566479 8.5118134 8.8384493 8.0076060 6.5531532 16 C 9.4575113 8.6441853 9.1939869 8.5418737 7.1027193 17 C 8.3302154 7.6164798 8.3286236 7.8470216 6.4630979 18 C 7.0441371 6.2695513 6.9365582 6.4535952 5.0816812 19 O 6.4064096 5.2055463 4.3569008 2.9980527 * 2.4093298 * 20 O 7.6514124 6.4699643 6.1514805 4.9545770 3.6952721 21 O 10.6777119 9.9167204 10.5224152 9.8978944 8.4617859 22 O 10.7573054 9.7740357 10.0001058 9.0755921 7.6345374 23 H 2.6081782 * 2.1749356 * 1.0873386 * 2.1543313 * 3.4707911 24 H 2.6189840 * 2.2205687 * 3.4939041 3.9270877 3.4556222 25 H 4.8212877 3.9760890 2.5181398 * 1.9667416 * 3.2302428 26 H 8.6346590 7.5411443 7.5389900 6.4991878 5.0967716 27 H 8.5963363 8.0133767 8.8737713 8.5313000 7.2052476 28 H 6.1850931 5.5263804 6.3681297 6.0845901 4.8275213 29 H 7.9057357 6.6976623 6.1559517 4.8594763 3.8079413 30 H 11.4155197 10.5931370 11.0978588 10.3768045 8.9250470 31 H 10.8628091 9.8158716 9.8953868 8.8721842 7.4650093 6 C 7 C 8 C 9 C 10 C 1 O 3.6075395 2.3546545 * 5.5839696 6.3043055 5.9640700 2 C 2.5082743 * 1.4946731 * 4.3712901 5.1344992 4.9060520 3 C 2.8410229 * 2.5153307 * 3.8120962 4.9308462 5.1045090 4 C 2.4475385 * 2.8416909 * 2.5596869 * 3.8387241 4.2992682 5 C 1.4028201 * 2.4644623 * 1.4678352 * 2.4642771 * 2.8475768 * 6 C 0.0000000 1.4067705 * 2.4851769 * 2.7551786 * 2.4018451 * 7 C 1.4067705 * 0.0000000 3.7955064 4.1569174 3.6373234 8 C 2.4851769 * 3.7955064 0.0000000 1.4847343 * 2.5315673 * 9 C 2.7551786 * 4.1569174 1.4847343 * 0.0000000 1.3767035 * 10 C 2.4018451 * 3.6373234 2.5315673 * 1.3767035 * 0.0000000 11 O 1.3840033 * 2.3333099 * 2.9103664 * 2.4045449 * 1.4046429 * 12 C 3.6598430 4.6914219 3.9132787 2.5486560 * 1.4532648 * 13 O 3.6276867 4.1910733 2.7678547 * 4.2407429 5.0459639 14 C 4.8556472 6.0071981 4.4718883 2.9872850 * 2.4642342 * 15 C 6.0687302 7.1074069 5.8598739 4.3755433 3.7383622 16 C 6.3551970 7.1704407 6.6685711 5.2246916 4.2697594 17 C 5.5068916 6.1229407 6.3134499 4.9924790 3.7867745 18 C 4.1100127 4.7825598 5.0328957 3.8133287 2.5080631 * 19 O 3.6333316 4.8621277 1.2139776 * 2.3316805 * 3.6013832 20 O 4.1195977 5.5213398 2.4047879 * 1.3646508 * 2.3806177 * 21 O 7.6815608 8.4308555 8.0219277 6.5685758 5.6319110 22 O 7.2952769 8.4031748 6.7646653 5.2999738 4.9102077 23 H 3.9276937 3.4865826 4.7115404 5.9298041 6.1781192 24 H 2.1911156 * 1.0862878 * 4.6750453 4.7735383 3.9690409 25 H 4.4021993 4.7295312 3.7673529 5.2383568 6.0055636 26 H 5.0378525 6.3229406 4.0879228 2.6639764 * 2.6888507 * 27 H 6.1191056 6.5271281 7.2097833 5.9575862 4.6819703 28 H 3.6463712 4.0340143 5.0965093 4.1141428 2.7374825 * 29 H 4.5436055 5.9421295 2.3574061 * 1.9525730 * 3.2203992 30 H 8.2684243 9.1242014 8.3344236 6.8540566 6.0777589 31 H 7.3097253 8.5177325 6.4425829 5.0365288 4.9107799 11 O 12 C 13 O 14 C 15 C 1 O 4.6877619 7.0443795 4.7625198 8.3592810 9.4566479 2 C 3.7242602 6.0891030 3.7408842 7.3459422 8.5118134 3 C 4.2223933 6.4634453 2.4076679 * 7.5564953 8.8384493 4 C 3.7521741 5.7359907 1.3560491 * 6.6647778 8.0076060 5 C 2.4599729 * 4.2905745 2.3443817 * 5.2147882 6.5531532 6 C 1.3840033 * 3.6598430 3.6276867 4.8556472 6.0687302 7 C 2.3333099 * 4.6914219 4.1910733 6.0071981 7.1074069 8 C 2.9103664 * 3.9132787 2.7678547 * 4.4718883 5.8598739 9 C 2.4045449 * 2.5486560 * 4.2407429 2.9872850 * 4.3755433 10 C 1.4046429 * 1.4532648 * 5.0459639 2.4642342 * 3.7383622 11 O 0.0000000 2.3679121 * 4.8034810 3.6767685 4.7903367 12 C 2.3679121 * 0.0000000 6.4964989 1.4155796 * 2.4229585 * 13 O 4.8034810 6.4964989 0.0000000 7.2161013 8.5985992 14 C 3.6767685 1.4155796 * 7.2161013 0.0000000 1.3888851 * 15 C 4.7903367 2.4229585 * 8.5985992 1.3888851 * 0.0000000 16 C 4.9843349 2.8167759 * 9.3074809 2.4466042 * 1.4242698 * 17 C 4.1272528 2.4462251 * 8.7679657 2.8301979 * 2.4443986 * 18 C 2.7293264 * 1.4133752 * 7.4009717 2.4442134 * 2.7969422 * 19 O 4.1206964 4.8795491 2.6095194 * 5.1828850 6.5571364 20 O 3.6588323 2.9742957 * 5.0782231 2.7282398 * 4.0295079 21 O 6.3026773 4.1787454 10.6696854 3.7029770 2.4437066 * 22 O 6.0724671 3.7163605 9.5323763 2.4464184 * 1.3770350 * 23 H 5.3079386 7.5472094 2.7289288 * 8.6219919 9.9148835 24 H 2.5660502 * 4.7388963 5.2768665 6.1325583 7.0780675 25 H 5.6604396 7.4585711 0.9997265 * 8.2096401 9.5901236 26 H 4.0669281 2.1880455 * 6.8512412 1.0937853 * 2.1512193 * 27 H 4.7794037 3.4426267 9.5412366 3.9201502 3.4271793 28 H 2.3675486 * 2.1703995 * 7.1707693 3.4319451 3.8887080 29 H 4.3570458 3.9775279 4.7082679 3.7194512 4.9761066 30 H 6.9110977 4.6497363 11.0494571 3.8795162 2.4987477 * 31 H 6.1958912 3.9352343 9.1937158 2.5331568 * 1.9694282 * 16 C 17 C 18 C 19 O 20 O 1 O 9.4575113 8.3302154 7.0441371 6.4064096 7.6514124 2 C 8.6441853 7.6164798 6.2695513 5.2055463 6.4699643 3 C 9.1939869 8.3286236 6.9365582 4.3569008 6.1514805 4 C 8.5418737 7.8470216 6.4535952 2.9980527 * 4.9545770 5 C 7.1027193 6.4630979 5.0816812 2.4093298 * 3.6952721 6 C 6.3551970 5.5068916 4.1100127 3.6333316 4.1195977 7 C 7.1704407 6.1229407 4.7825598 4.8621277 5.5213398 8 C 6.6685711 6.3134499 5.0328957 1.2139776 * 2.4047879 * 9 C 5.2246916 4.9924790 3.8133287 2.3316805 * 1.3646508 * 10 C 4.2697594 3.7867745 2.5080631 * 3.6013832 2.3806177 * 11 O 4.9843349 4.1272528 2.7293264 * 4.1206964 3.6588323 12 C 2.8167759 * 2.4462251 * 1.4133752 * 4.8795491 2.9742957 * 13 O 9.3074809 8.7679657 7.4009717 2.6095194 * 5.0782231 14 C 2.4466042 * 2.8301979 * 2.4442134 * 5.1828850 2.7282398 * 15 C 1.4242698 * 2.4443986 * 2.7969422 * 6.5571364 4.0295079 16 C 0.0000000 1.4038102 * 2.4208142 * 7.5222922 5.1700864 17 C 1.4038102 * 0.0000000 1.3981219 * 7.3206668 5.3062744 18 C 2.4208142 * 1.3981219 * 0.0000000 6.1038612 4.3829634 19 O 7.5222922 7.3206668 6.1038612 0.0000000 2.6607976 * 20 O 5.1700864 5.3062744 4.3829634 2.6607976 * 0.0000000 21 O 1.3624764 * 2.3694291 * 3.6485638 8.8491383 6.4249302 22 O 2.3598001 * 3.6561682 4.1700449 7.2859980 4.6377254 23 H 10.2809988 9.4073235 8.0174667 5.0750450 7.0971071 24 H 6.9245223 5.7409800 4.5047526 5.8051519 6.1135692 25 H 10.2738843 9.6909993 8.3118230 3.5401569 6.0663896 26 H 3.4350533 3.9239259 3.4422255 4.5741104 1.9412948 * 27 H 2.1531331 * 1.0901904 * 2.1773675 * 8.2680262 6.3627408 28 H 3.4091916 2.1567686 * 1.0918021 * 6.2577613 4.9547981 29 H 6.1659832 6.3264438 5.3786421 2.1168327 * 1.0204820 * 30 H 1.9582626 * 3.2231363 4.3772085 9.0558381 6.5094564 31 H 3.2207552 4.4050055 4.6759909 6.8135033 4.1574532 21 O 22 O 23 H 24 H 25 H 1 O 10.6777119 10.7573054 2.6081782 * 2.6189840 * 4.8212877 2 C 9.9167204 9.7740357 2.1749356 * 2.2205687 * 3.9760890 3 C 10.5224152 10.0001058 1.0873386 * 3.4939041 2.5181398 * 4 C 9.8978944 9.0755921 2.1543313 * 3.9270877 1.9667416 * 5 C 8.4617859 7.6345374 3.4707911 3.4556222 3.2302428 6 C 7.6815608 7.2952769 3.9276937 2.1911156 * 4.4021993 7 C 8.4308555 8.4031748 3.4865826 1.0862878 * 4.7295312 8 C 8.0219277 6.7646653 4.7115404 4.6750453 3.7673529 9 C 6.5685758 5.2999738 5.9298041 4.7735383 5.2383568 10 C 5.6319110 4.9102077 6.1781192 3.9690409 6.0055636 11 O 6.3026773 6.0724671 5.3079386 2.5660502 * 5.6604396 12 C 4.1787454 3.7163605 7.5472094 4.7388963 7.4585711 13 O 10.6696854 9.5323763 2.7289288 * 5.2768665 0.9997265 * 14 C 3.7029770 2.4464184 * 8.6219919 6.1325583 8.2096401 15 C 2.4437066 * 1.3770350 * 9.9148835 7.0780675 9.5901236 16 C 1.3624764 * 2.3598001 * 10.2809988 6.9245223 10.2738843 17 C 2.3694291 * 3.6561682 9.4073235 5.7409800 9.6909993 18 C 3.6485638 4.1700449 8.0174667 4.5047526 8.3118230 19 O 8.8491383 7.2859980 5.0750450 5.8051519 3.5401569 20 O 6.4249302 4.6377254 7.0971071 6.1135692 6.0663896 21 O 0.0000000 2.7358922 * 11.6087615 8.1022260 11.6363189 22 O 2.7358922 * 0.0000000 11.0620100 8.4262465 10.5316246 23 H 11.6087615 11.0620100 0.0000000 4.3735220 2.4118972 * 24 H 8.1022260 8.4262465 4.3735220 0.0000000 5.8002098 25 H 11.6363189 10.5316246 2.4118972 * 5.8002098 0.0000000 26 H 4.5907590 2.7136358 * 8.5654962 6.6208536 7.8502900 27 H 2.5785489 * 4.5121919 9.9326611 5.9776615 10.4298327 28 H 4.5237374 5.2616174 7.4251262 3.5867834 8.0166052 29 H 7.3969786 5.4498224 7.0075149 6.6624023 5.6547990 30 H 1.0034322 * 2.2478430 * 12.1840380 8.8782330 12.0335881 31 H 3.7250241 0.9924919 * 10.9307303 8.6650256 10.1903977 26 H 27 H 28 H 29 H 30 H 1 O 8.6346590 8.5963363 6.1850931 7.9057357 11.4155197 2 C 7.5411443 8.0133767 5.5263804 6.6976623 10.5931370 3 C 7.5389900 8.8737713 6.3681297 6.1559517 11.0978588 4 C 6.4991878 8.5313000 6.0845901 4.8594763 10.3768045 5 C 5.0967716 7.2052476 4.8275213 3.8079413 8.9250470 6 C 5.0378525 6.1191056 3.6463712 4.5436055 8.2684243 7 C 6.3229406 6.5271281 4.0340143 5.9421295 9.1242014 8 C 4.0879228 7.2097833 5.0965093 2.3574061 * 8.3344236 9 C 2.6639764 * 5.9575862 4.1141428 1.9525730 * 6.8540566 10 C 2.6888507 * 4.6819703 2.7374825 * 3.2203992 6.0777589 11 O 4.0669281 4.7794037 2.3675486 * 4.3570458 6.9110977 12 C 2.1880455 * 3.4426267 2.1703995 * 3.9775279 4.6497363 13 O 6.8512412 9.5412366 7.1707693 4.7082679 11.0494571 14 C 1.0937853 * 3.9201502 3.4319451 3.7194512 3.8795162 15 C 2.1512193 * 3.4271793 3.8887080 4.9761066 2.4987477 * 16 C 3.4350533 2.1531331 * 3.4091916 6.1659832 1.9582626 * 17 C 3.9239259 1.0901904 * 2.1567686 * 6.3264438 3.2231363 18 C 3.4422255 2.1773675 * 1.0918021 * 5.3786421 4.3772085 19 O 4.5741104 8.2680262 6.2577613 2.1168327 * 9.0558381 20 O 1.9412948 * 6.3627408 4.9547981 1.0204820 * 6.5094564 21 O 4.5907590 2.5785489 * 4.5237374 7.3969786 1.0034322 * 22 O 2.7136358 * 4.5121919 5.2616174 5.4498224 2.2478430 * 23 H 8.5654962 9.9326611 7.4251262 7.0075149 12.1840380 24 H 6.6208536 5.9776615 3.5867834 6.6624023 8.8782330 25 H 7.8502900 10.4298327 8.0166052 5.6547990 12.0335881 26 H 0.0000000 5.0138001 4.3447501 2.8374847 * 4.5898079 27 H 5.0138001 0.0000000 2.5078109 * 7.3808608 3.5645425 28 H 4.3447501 2.5078109 * 0.0000000 5.8922752 5.3372950 29 H 2.8374847 * 7.3808608 5.8922752 0.0000000 7.4264937 30 H 4.5898079 3.5645425 5.3372950 7.4264937 0.0000000 31 H 2.3730891 * 5.3439779 5.7548610 4.8493592 3.2172290 31 H 1 O 10.8628091 2 C 9.8158716 3 C 9.8953868 4 C 8.8721842 5 C 7.4650093 6 C 7.3097253 7 C 8.5177325 8 C 6.4425829 9 C 5.0365288 10 C 4.9107799 11 O 6.1958912 12 C 3.9352343 13 O 9.1937158 14 C 2.5331568 * 15 C 1.9694282 * 16 C 3.2207552 17 C 4.4050055 18 C 4.6759909 19 O 6.8135033 20 O 4.1574532 21 O 3.7250241 22 O 0.9924919 * 23 H 10.9307303 24 H 8.6650256 25 H 10.1903977 26 H 2.3730891 * 27 H 5.3439779 28 H 5.7548610 29 H 4.8493592 30 H 3.2172290 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 77.78% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 77.59% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8764185338 -146.8764185338 0.013816563 0.006202662 0 0 2 1 -146.8772741719 -0.0008556381 0.008844773 0.001647385 0 0 3 2 -146.8774504426 -0.0001762706 0.002129483 0.000422164 0 0 4 3 -146.8774592504 -0.0000088078 0.002675695 0.000219848 0 0 5 4 -146.8774637308 -0.0000044805 0.001192583 0.000097909 0 0 6 5 -146.8774646280 -0.0000008972 0.002449493 0.000075431 0 0 7 6 -146.8774656987 -0.0000010707 0.001662544 0.000057750 0 0 8 7 -146.8774661566 -0.0000004579 0.001952998 0.000044980 0 0 9 8 -146.8774665325 -0.0000003759 0.001101316 0.000032494 0 0 10 9 -146.8774666956 -0.0000001631 0.000715678 0.000027876 0 0 11 10 -146.8774667881 -0.0000000924 0.000393544 0.000019516 0 0 12 11 -146.8774668343 -0.0000000463 0.000236701 0.000011418 0 0 13 12 -146.8774668556 -0.0000000212 0.000115047 0.000006753 0 0 14 13 -146.8774668620 -0.0000000064 0.000066460 0.000003006 0 0 15 14 -146.8774668641 -0.0000000021 0.000051542 0.000002384 0 0 16 15 -146.8774668651 -0.0000000010 0.000046579 0.000001672 0 0 17 16 -146.8774668656 -0.0000000005 0.000036750 0.000001240 0 0 18 17 -146.8774668659 -0.0000000003 0.000027552 0.000000916 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-PM6 ENERGY IS -146.8774668659 AFTER 18 ITERATIONS HEAT OF FORMATION IS -186.19396 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.484 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 3.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 76.50% NSERCH= 16 ENERGY= -146.8774669 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0032096 -0.0042710 -0.0006230 2 C 6.0 -0.0037042 0.0043177 0.0021545 3 C 6.0 -0.0003891 0.0003774 -0.0017456 4 C 6.0 -0.0011220 -0.0021806 0.0002622 5 C 6.0 -0.0008262 -0.0028384 -0.0003615 6 C 6.0 0.0011601 -0.0007890 0.0008504 7 C 6.0 0.0000242 0.0011103 -0.0022860 8 C 6.0 0.0007830 0.0017167 -0.0010721 9 C 6.0 0.0005183 0.0000307 0.0012253 10 C 6.0 0.0001343 -0.0000125 -0.0011305 11 O 8.0 0.0001129 0.0026124 -0.0002691 12 C 6.0 -0.0007729 -0.0003972 0.0016515 13 O 8.0 0.0014076 0.0015565 -0.0000258 14 C 6.0 -0.0010370 0.0008789 -0.0009468 15 C 6.0 0.0001297 -0.0012834 0.0012260 16 C 6.0 0.0010462 -0.0002450 -0.0019917 17 C 6.0 0.0003207 0.0008983 0.0022657 18 C 6.0 -0.0000300 -0.0003752 -0.0017921 19 O 8.0 0.0008037 0.0000292 0.0005557 20 O 8.0 -0.0001179 0.0008940 -0.0001565 21 O 8.0 -0.0007554 -0.0003522 0.0003388 22 O 8.0 -0.0001098 0.0002361 -0.0001530 23 H 1.0 0.0003383 -0.0007800 0.0007504 24 H 1.0 -0.0005958 -0.0001625 0.0011453 25 H 1.0 -0.0000894 0.0000042 0.0001249 26 H 1.0 -0.0008358 -0.0002839 0.0001177 27 H 1.0 0.0005893 0.0001665 -0.0004823 28 H 1.0 -0.0000608 0.0002967 0.0003130 29 H 1.0 -0.0004535 0.0000918 0.0000436 30 H 1.0 0.0004600 -0.0004453 0.0000219 31 H 1.0 -0.0001380 -0.0008012 -0.0000108 MAXIMUM GRADIENT = 0.0043177 RMS GRADIENT = 0.0012485 NSERCH: 16 E= -146.8774668659 GRAD. MAX= 0.0043177 R.M.S.= 0.0012485 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0010213335 PREDICTED ENERGY CHANGE WAS -0.0011704941 RATIO= 0.873 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 374.153460 TRIM/QA LAMBDA FOR NON-TS MODES = -0.06077570 TRIM/QA STEP HAS LENGTH = 0.088388 RADIUS OF STEP TAKEN= 0.08839 CURRENT TRUST RADIUS= 0.08839 BEGINNING GEOMETRY SEARCH POINT NSERCH= 17 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3677763074 1.1500865655 0.0988642181 C 6.0 -4.3996704243 0.4008692117 0.0672574270 C 6.0 -4.5070153575 -1.0568658220 0.0338116201 C 6.0 -3.3920250674 -1.8393330730 -0.0089195149 C 6.0 -2.0488498645 -1.2836447108 -0.0191442319 C 6.0 -1.9182736209 0.1088017179 -0.0078284980 C 6.0 -3.0227511382 0.9725236009 0.0434404002 C 6.0 -0.8562528027 -2.1451430997 -0.0315804069 C 6.0 0.4095687519 -1.3663571549 -0.0294531945 C 6.0 0.4824184164 0.0084638745 -0.0156656052 O 8.0 -0.7004563977 0.7609380914 -0.0198647681 C 6.0 1.6679107929 0.8542378385 -0.0283772162 O 8.0 -3.4135494785 -3.2025801420 -0.0316868992 C 6.0 2.9399222143 0.2302365441 -0.0066033610 C 6.0 4.0812483887 1.0229797678 -0.0178591451 C 6.0 3.9928323097 2.4423737135 0.0009386892 C 6.0 2.7323623861 3.0557127312 -0.0255242238 C 6.0 1.5808971017 2.2651181610 -0.0033155833 O 8.0 -0.8073791887 -3.3561488880 -0.0379791022 O 8.0 1.5501557653 -2.1199555409 -0.0190345933 O 8.0 5.0978921755 3.2443243765 -0.0097473430 O 8.0 5.3646761174 0.5190911794 -0.0073099440 H 1.0 -5.5155629885 -1.4632672304 0.0685233254 H 1.0 -2.9161693982 2.0544637421 0.0972716629 H 1.0 -4.3411766216 -3.5626820262 -0.0093557504 H 1.0 3.0359224531 -0.8576266650 -0.0141955134 H 1.0 2.6752891266 4.1451857328 -0.0086905108 H 1.0 0.6031250899 2.7488848618 -0.0193213291 H 1.0 1.2977994853 -3.1065851108 -0.0216789007 H 1.0 5.9366664182 2.6974154787 -0.0075503676 H 1.0 5.3671116630 -0.4717877256 -0.0096513404 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.2245630 * 2.3697637 * 3.5849463 4.1173106 2 C 1.2245630 * 0.0000000 1.4620646 * 2.4575716 * 2.8933389 * 3 C 2.3697637 * 1.4620646 * 0.0000000 1.3628222 * 2.4691720 * 4 C 3.5849463 2.4575716 * 1.3628222 * 0.0000000 1.4536209 * 5 C 4.1173106 2.8933389 * 2.4691720 * 1.4536209 * 0.0000000 6 C 3.6048199 2.4996543 * 2.8393835 * 2.4427799 * 1.3986012 * 7 C 2.3523910 * 1.4910609 * 2.5142702 * 2.8364842 * 2.4581896 * 8 C 5.5883270 4.3643735 3.8100775 2.5542463 * 1.4712654 * 9 C 6.3029097 5.1245706 4.9267217 3.8309586 2.4598312 * 10 C 5.9616439 4.8985355 5.1021392 4.2925181 2.8419845 * 11 O 4.6850196 3.7177176 4.2186708 3.7424687 2.4491803 * 12 C 7.0430540 6.0852470 6.4642012 5.7322468 4.2877659 13 O 4.7730235 3.7372546 2.4091591 * 1.3636071 * 2.3547559 * 14 C 8.3591329 7.3419474 7.5574563 6.6615824 5.2134289 15 C 9.4506004 8.5041314 8.8366680 8.0026702 6.5497040 16 C 9.4498989 8.6374904 9.1920166 8.5363475 7.0982773 17 C 8.3222071 7.6106961 8.3261884 7.8402724 6.4567836 18 C 7.0383093 6.2647899 6.9353900 6.4479847 5.0763207 19 O 6.4126520 5.1991169 4.3565083 2.9969933 * 2.4159631 * 20 O 7.6527681 6.4623862 6.1499817 4.9501518 3.6948961 21 O 10.6736988 9.9143765 10.5240859 9.8955681 8.4604086 22 O 10.7515098 9.7653469 9.9967807 9.0687366 7.6295717 23 H 2.6177050 * 2.1726073 * 1.0879041 * 2.1579704 * 3.4724703 24 H 2.6130972 * 2.2217225 * 3.4950236 3.9242030 3.4509077 25 H 4.8245006 3.9647231 2.5116689 * 1.9674401 * 3.2324710 26 H 8.6409402 7.5417828 7.5457214 6.5024830 5.1025901 27 H 8.5833029 8.0050438 8.8684071 8.5221339 7.1965129 28 H 6.1823772 5.5270821 6.3718205 6.0838373 4.8264134 29 H 7.9097209 6.6911366 6.1563223 4.8580392 3.8109290 30 H 11.4103451 10.5886534 11.0980551 10.3733589 8.9228608 31 H 10.8572589 9.8059919 9.8915413 8.8652500 7.4602739 6 C 7 C 8 C 9 C 10 C 1 O 3.6048199 2.3523910 * 5.5883270 6.3029097 5.9616439 2 C 2.4996543 * 1.4910609 * 4.3643735 5.1245706 4.8985355 3 C 2.8393835 * 2.5142702 * 3.8100775 4.9267217 5.1021392 4 C 2.4427799 * 2.8364842 * 2.5542463 * 3.8309586 4.2925181 5 C 1.3986012 * 2.4581896 * 1.4712654 * 2.4598312 * 2.8419845 * 6 C 0.0000000 1.4030376 * 2.4917302 * 2.7559774 * 2.4028007 * 7 C 1.4030376 * 0.0000000 3.7972607 4.1540939 3.6358105 8 C 2.4917302 * 3.7972607 0.0000000 1.4862087 * 2.5358070 * 9 C 2.7559774 * 4.1540939 1.4862087 * 0.0000000 1.3768188 * 10 C 2.4028007 * 3.6358105 2.5358070 * 1.3768188 * 0.0000000 11 O 1.3814867 * 2.3327728 * 2.9102779 * 2.3995068 * 1.4019372 * 12 C 3.6628972 4.6927027 3.9201656 2.5523456 * 1.4563267 * 13 O 3.6334101 4.1940266 2.7672982 * 4.2412207 5.0487252 14 C 4.8597134 6.0089074 4.4781689 2.9920431 * 2.4675069 * 15 C 6.0687797 7.1044432 5.8665244 4.3806731 3.7390941 16 C 6.3550616 7.1680316 6.6753273 5.2294486 4.2716740 17 C 5.5057255 6.1209284 6.3187892 4.9950063 3.7878847 18 C 4.1102210 4.7818996 5.0389387 3.8157969 2.5098399 * 19 O 3.6388018 4.8633227 1.2120085 * 2.3324464 * 3.6034282 20 O 4.1228009 5.5207615 2.4065731 * 1.3670983 * 2.3812273 * 21 O 7.6849261 8.4326008 8.0311069 6.5756482 5.6367922 22 O 7.2944976 8.3998281 6.7674729 5.3017445 4.9088950 23 H 3.9265406 3.4853719 4.7100050 5.9267341 6.1764764 24 H 2.1891648 * 1.0885090 * 4.6793757 4.7726941 3.9685349 25 H 4.3988924 4.7232535 3.7622606 5.2339114 6.0016824 26 H 5.0475819 6.3293205 4.0996377 2.6752146 * 2.6963861 * 27 H 6.1149992 6.5219756 7.2139136 5.9591128 4.6820079 28 H 3.6507017 4.0381155 5.1069995 4.1198038 2.7430805 * 29 H 4.5477500 5.9422661 2.3589002 * 1.9538187 * 3.2200020 30 H 8.2704900 9.1240898 8.3423439 6.8602869 6.0810647 31 H 7.3084832 8.5134395 6.4444445 5.0376461 4.9082488 11 O 12 C 13 O 14 C 15 C 1 O 4.6850196 7.0430540 4.7730235 8.3591329 9.4506004 2 C 3.7177176 6.0852470 3.7372546 7.3419474 8.5041314 3 C 4.2186708 6.4642012 2.4091591 * 7.5574563 8.8366680 4 C 3.7424687 5.7322468 1.3636071 * 6.6615824 8.0026702 5 C 2.4491803 * 4.2877659 2.3547559 * 5.2134289 6.5497040 6 C 1.3814867 * 3.6628972 3.6334101 4.8597134 6.0687797 7 C 2.3327728 * 4.6927027 4.1940266 6.0089074 7.1044432 8 C 2.9102779 * 3.9201656 2.7672982 * 4.4781689 5.8665244 9 C 2.3995068 * 2.5523456 * 4.2412207 2.9920431 * 4.3806731 10 C 1.4019372 * 1.4563267 * 5.0487252 2.4675069 * 3.7390941 11 O 0.0000000 2.3702195 * 4.8031751 3.6788825 4.7888799 12 C 2.3702195 * 0.0000000 6.5022320 1.4169915 * 2.4192525 * 13 O 4.8031751 6.5022320 0.0000000 7.2215969 8.6039260 14 C 3.6788825 1.4169915 * 7.2215969 0.0000000 1.3896740 * 15 C 4.7888799 2.4192525 * 8.6039260 1.3896740 * 0.0000000 16 C 4.9854405 2.8157228 * 9.3124143 2.4499444 * 1.4222693 * 17 C 4.1291970 2.4453133 * 8.7714594 2.8331528 * 2.4395810 * 18 C 2.7326554 * 1.4137831 * 7.4054727 2.4469784 * 2.7919305 * 19 O 4.1185150 4.8841078 2.6106985 * 5.1870428 6.5632197 20 O 3.6557905 2.9765382 * 5.0804139 2.7303861 * 4.0354025 21 O 6.3077853 4.1806259 10.6774387 3.7069623 2.4429495 * 22 O 6.0699654 3.7119861 9.5346041 2.4418986 * 1.3788407 * 23 H 5.3047293 7.5486764 2.7301488 * 8.6237364 9.9140141 24 H 2.5683290 * 4.7402659 5.2820950 6.1345256 7.0739713 25 H 5.6523133 7.4577929 0.9953211 * 8.2097892 9.5898701 26 H 4.0718928 2.1913779 * 6.8625652 1.0921172 * 2.1516041 * 27 H 4.7800538 3.4417346 9.5427537 3.9238836 3.4241752 28 H 2.3772373 * 2.1733702 * 7.1800949 3.4357491 3.8827944 29 H 4.3532477 3.9780832 4.7123375 3.7190285 4.9800511 30 H 6.9138626 4.6497325 11.0560874 3.8816812 2.4992834 * 31 H 6.1915345 3.9297305 9.1955273 2.5266769 * 1.9717610 * 16 C 17 C 18 C 19 O 20 O 1 O 9.4498989 8.3222071 7.0383093 6.4126520 7.6527681 2 C 8.6374904 7.6106961 6.2647899 5.1991169 6.4623862 3 C 9.1920166 8.3261884 6.9353900 4.3565083 6.1499817 4 C 8.5363475 7.8402724 6.4479847 2.9969933 * 4.9501518 5 C 7.0982773 6.4567836 5.0763207 2.4159631 * 3.6948961 6 C 6.3550616 5.5057255 4.1102210 3.6388018 4.1228009 7 C 7.1680316 6.1209284 4.7818996 4.8633227 5.5207615 8 C 6.6753273 6.3187892 5.0389387 1.2120085 * 2.4065731 * 9 C 5.2294486 4.9950063 3.8157969 2.3324464 * 1.3670983 * 10 C 4.2716740 3.7878847 2.5098399 * 3.6034282 2.3812273 * 11 O 4.9854405 4.1291970 2.7326554 * 4.1185150 3.6557905 12 C 2.8157228 * 2.4453133 * 1.4137831 * 4.8841078 2.9765382 * 13 O 9.3124143 8.7714594 7.4054727 2.6106985 * 5.0804139 14 C 2.4499444 * 2.8331528 * 2.4469784 * 5.1870428 2.7303861 * 15 C 1.4222693 * 2.4395810 * 2.7919305 * 6.5632197 4.0354025 16 C 0.0000000 1.4020233 * 2.4184435 * 7.5277094 5.1751247 17 C 1.4020233 * 0.0000000 1.3969271 * 7.3240627 5.3089732 18 C 2.4184435 * 1.3969271 * 0.0000000 6.1076762 4.3852096 19 O 7.5277094 7.3240627 6.1076762 0.0000000 2.6620488 * 20 O 5.1751247 5.3089732 4.3852096 2.6620488 * 0.0000000 21 O 1.3654290 * 2.3730896 * 3.6507726 8.8565950 6.4313310 22 O 2.3624223 * 3.6556608 4.1672065 7.2878456 4.6384556 23 H 10.2795029 9.4052272 8.0165931 5.0755629 7.0967096 24 H 6.9205534 5.7378994 4.5031212 5.8086158 6.1145207 25 H 10.2721227 9.6870204 8.3086851 3.5399434 6.0654225 26 H 3.4359726 3.9251118 3.4451056 4.5841189 1.9496154 * 27 H 2.1530401 * 1.0910968 * 2.1754027 * 8.2704206 6.3653772 28 H 3.4035973 2.1512399 * 1.0910199 * 6.2658844 4.9600881 29 H 6.1688457 6.3270767 5.3791893 2.1199823 * 1.0183951 * 30 H 1.9605125 * 3.2243239 4.3771709 9.0624896 6.5152645 31 H 3.2219703 4.4028871 4.6718427 6.8150333 4.1576072 21 O 22 O 23 H 24 H 25 H 1 O 10.6736988 10.7515098 2.6177050 * 2.6130972 * 4.8245006 2 C 9.9143765 9.7653469 2.1726073 * 2.2217225 * 3.9647231 3 C 10.5240859 9.9967807 1.0879041 * 3.4950236 2.5116689 * 4 C 9.8955681 9.0687366 2.1579704 * 3.9242030 1.9674401 * 5 C 8.4604086 7.6295717 3.4724703 3.4509077 3.2324710 6 C 7.6849261 7.2944976 3.9265406 2.1891648 * 4.3988924 7 C 8.4326008 8.3998281 3.4853719 1.0885090 * 4.7232535 8 C 8.0311069 6.7674729 4.7100050 4.6793757 3.7622606 9 C 6.5756482 5.3017445 5.9267341 4.7726941 5.2339114 10 C 5.6367922 4.9088950 6.1764764 3.9685349 6.0016824 11 O 6.3077853 6.0699654 5.3047293 2.5683290 * 5.6523133 12 C 4.1806259 3.7119861 7.5486764 4.7402659 7.4577929 13 O 10.6774387 9.5346041 2.7301488 * 5.2820950 0.9953211 * 14 C 3.7069623 2.4418986 * 8.6237364 6.1345256 8.2097892 15 C 2.4429495 * 1.3788407 * 9.9140141 7.0739713 9.5898701 16 C 1.3654290 * 2.3624223 * 10.2795029 6.9205534 10.2721227 17 C 2.3730896 * 3.6556608 9.4052272 5.7378994 9.6870204 18 C 3.6507726 4.1672065 8.0165931 4.5031212 8.3086851 19 O 8.8565950 7.2878456 5.0755629 5.8086158 3.5399434 20 O 6.4313310 4.6384556 7.0967096 6.1145207 6.0654225 21 O 0.0000000 2.7382614 * 11.6108990 8.1026171 11.6374978 22 O 2.7382614 * 0.0000000 11.0596157 8.4226307 10.5292191 23 H 11.6108990 11.0596157 0.0000000 4.3740261 2.4068218 * 24 H 8.1026171 8.4226307 4.3740261 0.0000000 5.7960626 25 H 11.6374978 10.5292191 2.4068218 * 5.7960626 0.0000000 26 H 4.5910501 2.7052713 * 8.5733043 6.6272236 7.8574130 27 H 2.5846775 * 4.5145726 9.9272738 5.9704903 10.4231482 28 H 4.5219999 5.2578030 7.4288819 3.5890456 8.0176116 29 H 7.4010066 5.4484145 7.0093180 6.6639409 5.6574047 30 H 1.0013273 * 2.2521700 * 12.1848523 8.8767717 12.0342379 31 H 3.7258514 0.9908847 * 10.9280259 8.6606076 10.1884488 26 H 27 H 28 H 29 H 30 H 1 O 8.6409402 8.5833029 6.1823772 7.9097209 11.4103451 2 C 7.5417828 8.0050438 5.5270821 6.6911366 10.5886534 3 C 7.5457214 8.8684071 6.3718205 6.1563223 11.0980551 4 C 6.5024830 8.5221339 6.0838373 4.8580392 10.3733589 5 C 5.1025901 7.1965129 4.8264134 3.8109290 8.9228608 6 C 5.0475819 6.1149992 3.6507017 4.5477500 8.2704900 7 C 6.3293205 6.5219756 4.0381155 5.9422661 9.1240898 8 C 4.0996377 7.2139136 5.1069995 2.3589002 * 8.3423439 9 C 2.6752146 * 5.9591128 4.1198038 1.9538187 * 6.8602869 10 C 2.6963861 * 4.6820079 2.7430805 * 3.2200020 6.0810647 11 O 4.0718928 4.7800538 2.3772373 * 4.3532477 6.9138626 12 C 2.1913779 * 3.4417346 2.1733702 * 3.9780832 4.6497325 13 O 6.8625652 9.5427537 7.1800949 4.7123375 11.0560874 14 C 1.0921172 * 3.9238836 3.4357491 3.7190285 3.8816812 15 C 2.1516041 * 3.4241752 3.8827944 4.9800511 2.4992834 * 16 C 3.4359726 2.1530401 * 3.4035973 6.1688457 1.9605125 * 17 C 3.9251118 1.0910968 * 2.1512399 * 6.3270767 3.2243239 18 C 3.4451056 2.1754027 * 1.0910199 * 5.3791893 4.3771709 19 O 4.5841189 8.2704206 6.2658844 2.1199823 * 9.0624896 20 O 1.9496154 * 6.3653772 4.9600881 1.0183951 * 6.5152645 21 O 4.5910501 2.5846775 * 4.5219999 7.4010066 1.0013273 * 22 O 2.7052713 * 4.5145726 5.2578030 5.4484145 2.2521700 * 23 H 8.5733043 9.9272738 7.4288819 7.0093180 12.1848523 24 H 6.6272236 5.9704903 3.5890456 6.6639409 8.8767717 25 H 7.8574130 10.4231482 8.0176116 5.6574047 12.0342379 26 H 0.0000000 5.0157969 4.3503396 2.8423479 * 4.5883204 27 H 5.0157969 0.0000000 2.4987263 * 7.3814515 3.5682800 28 H 4.3503396 2.4987263 * 0.0000000 5.8965334 5.3338027 29 H 2.8423479 * 7.3814515 5.8965334 0.0000000 7.4300544 30 H 4.5883204 3.5682800 5.3338027 7.4300544 0.0000000 31 H 2.3629083 * 5.3443759 5.7505125 4.8478452 3.2199761 31 H 1 O 10.8572589 2 C 9.8059919 3 C 9.8915413 4 C 8.8652500 5 C 7.4602739 6 C 7.3084832 7 C 8.5134395 8 C 6.4444445 9 C 5.0376461 10 C 4.9082488 11 O 6.1915345 12 C 3.9297305 13 O 9.1955273 14 C 2.5266769 * 15 C 1.9717610 * 16 C 3.2219703 17 C 4.4028871 18 C 4.6718427 19 O 6.8150333 20 O 4.1576072 21 O 3.7258514 22 O 0.9908847 * 23 H 10.9280259 24 H 8.6606076 25 H 10.1884488 26 H 2.3629083 * 27 H 5.3443759 28 H 5.7505125 29 H 4.8478452 30 H 3.2199761 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 76.60% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 76.60% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8749573469 -146.8749573469 0.012519560 0.005942246 0 0 2 1 -146.8766543192 -0.0016969722 0.009432324 0.001785303 0 0 3 2 -146.8770759474 -0.0004216282 0.003230615 0.000669895 0 0 4 3 -146.8771028300 -0.0000268826 0.003498742 0.000392226 0 0 5 4 -146.8771133959 -0.0000105659 0.001228055 0.000094513 0 0 6 5 -146.8771145018 -0.0000011059 0.002162790 0.000075313 0 0 7 6 -146.8771155004 -0.0000009986 0.000865813 0.000041064 0 0 8 7 -146.8771157373 -0.0000002369 0.000663253 0.000026064 0 0 9 8 -146.8771158827 -0.0000001454 0.000415468 0.000017121 0 0 10 9 -146.8771159378 -0.0000000551 0.000537676 0.000013512 0 0 11 10 -146.8771159839 -0.0000000461 0.000518216 0.000011106 0 0 12 11 -146.8771160162 -0.0000000323 0.000430330 0.000010025 0 0 13 12 -146.8771160375 -0.0000000213 0.000179033 0.000008159 0 0 14 13 -146.8771160461 -0.0000000086 0.000066326 0.000004865 0 0 15 14 -146.8771160492 -0.0000000031 0.000038581 0.000002923 0 0 16 15 -146.8771160504 -0.0000000012 0.000028105 0.000001575 0 0 17 16 -146.8771160509 -0.0000000005 0.000018472 0.000000839 0 0 18 17 -146.8771160511 -0.0000000002 0.000011312 0.000000674 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-PM6 ENERGY IS -146.8771160511 AFTER 18 ITERATIONS HEAT OF FORMATION IS -185.97381 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.479 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.12 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 77.20% NSERCH= 17 ENERGY= -146.8771161 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0077952 0.0059567 -0.0004004 2 C 6.0 0.0083477 -0.0081375 0.0021363 3 C 6.0 0.0003529 0.0005547 -0.0019038 4 C 6.0 0.0002193 0.0041426 -0.0006282 5 C 6.0 -0.0000807 0.0051427 0.0010467 6 C 6.0 -0.0024287 -0.0000970 -0.0009426 7 C 6.0 0.0016084 -0.0018307 -0.0017738 8 C 6.0 0.0002648 -0.0032965 0.0001447 9 C 6.0 -0.0014973 0.0015099 -0.0011784 10 C 6.0 -0.0017085 0.0010880 0.0025121 11 O 8.0 -0.0007480 -0.0016379 -0.0003219 12 C 6.0 0.0006221 0.0013083 -0.0058447 13 O 8.0 -0.0011512 -0.0049461 0.0001003 14 C 6.0 0.0006539 -0.0021180 0.0038554 15 C 6.0 -0.0015108 0.0024574 -0.0032735 16 C 6.0 -0.0023118 -0.0011474 0.0046489 17 C 6.0 0.0001236 -0.0012040 -0.0060088 18 C 6.0 0.0004834 0.0009073 0.0062073 19 O 8.0 0.0015352 0.0013817 0.0000722 20 O 8.0 0.0008394 -0.0007785 0.0003220 21 O 8.0 0.0019109 -0.0001427 -0.0007132 22 O 8.0 0.0001366 -0.0016099 0.0003298 23 H 1.0 0.0000682 -0.0005603 0.0008878 24 H 1.0 -0.0001593 0.0006257 0.0010474 25 H 1.0 0.0014886 0.0006477 0.0001236 26 H 1.0 -0.0004203 0.0002754 -0.0005316 27 H 1.0 0.0003910 0.0003738 0.0011968 28 H 1.0 0.0006956 0.0007680 -0.0011201 29 H 1.0 -0.0002499 0.0005218 0.0000718 30 H 1.0 0.0001162 0.0002326 -0.0000746 31 H 1.0 0.0002040 -0.0003877 0.0000126 MAXIMUM GRADIENT = 0.0083477 RMS GRADIENT = 0.0024581 NSERCH: 17 E= -146.8771160511 GRAD. MAX= 0.0083477 R.M.S.= 0.0024581 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0003508148 PREDICTED ENERGY CHANGE WAS -0.0005880494 RATIO= -0.597 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 240.724980 TRIM/QA LAMBDA FOR NON-TS MODES = -0.11470210 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 18 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3653186771 1.1500352594 0.1002518171 C 6.0 -4.4030318092 0.4041427255 0.0614744144 C 6.0 -4.5074970911 -1.0562744457 0.0369473855 C 6.0 -3.3937868324 -1.8404428588 -0.0079682812 C 6.0 -2.0489134860 -1.2865554362 -0.0214578726 C 6.0 -1.9166363289 0.1077169567 -0.0080221223 C 6.0 -3.0227507646 0.9729807016 0.0471408660 C 6.0 -0.8562526079 -2.1444788231 -0.0295420798 C 6.0 0.4112126876 -1.3689750432 -0.0293383267 C 6.0 0.4848743537 0.0058368135 -0.0194285321 O 8.0 -0.6986553076 0.7606005796 -0.0197846589 C 6.0 1.6681452747 0.8526863206 -0.0180710830 O 8.0 -3.4151493079 -3.1991605676 -0.0322546550 C 6.0 2.9409750287 0.2317960678 -0.0137965126 C 6.0 4.0831913616 1.0229313282 -0.0128374871 C 6.0 3.9937286319 2.4435941013 -0.0051054483 C 6.0 2.7316800181 3.0558220685 -0.0165931902 C 6.0 1.5804560641 2.2636888660 -0.0142052691 O 8.0 -0.8111104915 -3.3567542244 -0.0386960508 O 8.0 1.5507429836 -2.1209645401 -0.0191776258 O 8.0 5.0962660122 3.2462240582 -0.0088746610 O 8.0 5.3665914104 0.5221732937 -0.0076527413 H 1.0 -5.5167415399 -1.4606543294 0.0683174721 H 1.0 -2.9144528804 2.0538372554 0.0969047283 H 1.0 -4.3438445898 -3.5636309492 -0.0093848784 H 1.0 3.0376620508 -0.8569882915 -0.0130247217 H 1.0 2.6734720733 4.1447087812 -0.0103383010 H 1.0 0.6013817423 2.7456089655 -0.0173577731 H 1.0 1.2985372817 -3.1086235254 -0.0214496478 H 1.0 5.9359648396 2.6983733844 -0.0073569911 H 1.0 5.3681498998 -0.4695244925 -0.0095477726 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.2181360 * 2.3680515 * 3.5835190 4.1170780 2 C 1.2181360 * 0.0000000 1.4643541 * 2.4620240 * 2.8995191 * 3 C 2.3680515 * 1.4643541 * 0.0000000 1.3628236 * 2.4700352 * 4 C 3.5835190 2.4620240 * 1.3628236 * 0.0000000 1.4545300 * 5 C 4.1170780 2.8995191 * 2.4700352 * 1.4545300 * 0.0000000 6 C 3.6043808 2.5049672 * 2.8406791 * 2.4448518 * 1.4005975 * 7 C 2.3498497 * 1.4929695 * 2.5144487 * 2.8383194 * 2.4614159 * 8 C 5.5859060 4.3684549 3.8105375 2.5557745 * 1.4691963 * 9 C 6.3032151 5.1311932 4.9290852 3.8341570 2.4615190 * 10 C 5.9622372 4.9047752 5.1044129 4.2956830 2.8443563 * 11 O 4.6844226 3.7223743 4.2203707 3.7455708 2.4523555 * 12 C 7.0407409 6.0882436 6.4641873 5.7337774 4.2886936 13 O 4.7682516 3.7374445 2.4062364 * 1.3591026 * 2.3504841 * 14 C 8.3576722 7.3464145 7.5591956 6.6650893 5.2157873 15 C 9.4500416 8.5090778 8.8388632 8.0065060 6.5525959 16 C 9.4486063 8.6411446 9.1935677 8.5398106 7.1012539 17 C 8.3190783 7.6119387 8.3257366 7.8418639 6.4583543 18 C 7.0354184 6.2662402 6.9345473 6.4488005 5.0770671 19 O 6.4086871 5.2015650 4.3544464 2.9950562 * 2.4120896 * 20 O 7.6515104 6.4676198 6.1513403 4.9524936 3.6951009 21 O 10.6700830 9.9155955 10.5235858 9.8972308 8.4616688 22 O 10.7508022 9.7705807 9.9995555 9.0733777 7.6329158 23 H 2.6152722 * 2.1720645 * 1.0876955 * 2.1580073 * 3.4733559 24 H 2.6122045 * 2.2222994 * 3.4948790 3.9250703 3.4527368 25 H 4.8243216 3.9688477 2.5131187 * 1.9677370 * 3.2329441 26 H 8.6400845 7.5471800 7.5479559 6.5062081 5.1046890 27 H 8.5791874 8.0046173 8.8667232 8.5225393 7.1971995 28 H 6.1774753 5.5256523 6.3685092 6.0822144 4.8251872 29 H 7.9093591 6.6973348 6.1583750 4.8606964 3.8112149 30 H 11.4073634 10.5907074 11.0979836 10.3752166 8.9240203 31 H 10.8555229 9.8104195 9.8931714 8.8685374 7.4619375 6 C 7 C 8 C 9 C 10 C 1 O 3.6043808 2.3498497 * 5.5859060 6.3032151 5.9622372 2 C 2.5049672 * 1.4929695 * 4.3684549 5.1311932 4.9047752 3 C 2.8406791 * 2.5144487 * 3.8105375 4.9290852 5.1044129 4 C 2.4448518 * 2.8383194 * 2.5557745 * 3.8341570 4.2956830 5 C 1.4005975 * 2.4614159 * 1.4691963 * 2.4615190 * 2.8443563 * 6 C 0.0000000 1.4054229 * 2.4894302 * 2.7568015 * 2.4036978 * 7 C 1.4054229 * 0.0000000 3.7971237 4.1572480 3.6391253 8 C 2.4894302 * 3.7971237 0.0000000 1.4858918 * 2.5342812 * 9 C 2.7568015 * 4.1572480 1.4858918 * 0.0000000 1.3768195 * 10 C 2.4036978 * 3.6391253 2.5342812 * 1.3768195 * 0.0000000 11 O 1.3819816 * 2.3347385 * 2.9093674 * 2.4014559 * 1.4037133 * 12 C 3.6613849 4.6928913 3.9186369 2.5526037 * 1.4550897 * 13 O 3.6306428 4.1913056 2.7677271 * 4.2415367 5.0480053 14 C 4.8591992 6.0099163 4.4794942 2.9937280 * 2.4664792 * 15 C 6.0692317 7.1063708 5.8677826 4.3823414 3.7393061 16 C 6.3552140 7.1691294 6.6763260 5.2317006 4.2725782 17 C 5.5043839 6.1201114 6.3179552 4.9963547 3.7882125 18 C 4.1082732 4.7811300 5.0368370 3.8162293 2.5096260 * 19 O 3.6367140 4.8626459 1.2131501 * 2.3335440 * 3.6037434 20 O 4.1218764 5.5221138 2.4071328 * 1.3653281 * 2.3789409 * 21 O 7.6831652 8.4314415 8.0307274 6.5764889 5.6360584 22 O 7.2950107 8.4016244 6.7701773 5.3040259 4.9089615 23 H 3.9276423 3.4846833 4.7114063 5.9294674 6.1788097 24 H 2.1895277 * 1.0874078 * 4.6773962 4.7740583 3.9702978 25 H 4.4011518 4.7253920 3.7653283 5.2371254 6.0048087 26 H 5.0473512 6.3309565 4.1012774 2.6759359 * 2.6946675 * 27 H 6.1128065 6.5199783 7.2120182 5.9597725 4.6819124 28 H 3.6467762 4.0349359 5.1027252 4.1189937 2.7422490 * 29 H 4.5477871 5.9445545 2.3606694 * 1.9528912 * 3.2189928 30 H 8.2689084 9.1235155 8.3419379 6.8605169 6.0798262 31 H 7.3076207 8.5141793 6.4458559 5.0379192 4.9063679 11 O 12 C 13 O 14 C 15 C 1 O 4.6844226 7.0407409 4.7682516 8.3576722 9.4500416 2 C 3.7223743 6.0882436 3.7374445 7.3464145 8.5090778 3 C 4.2203707 6.4641873 2.4062364 * 7.5591956 8.8388632 4 C 3.7455708 5.7337774 1.3591026 * 6.6650893 8.0065060 5 C 2.4523555 * 4.2886936 2.3504841 * 5.2157873 6.5525959 6 C 1.3819816 * 3.6613849 3.6306428 4.8591992 6.0692317 7 C 2.3347385 * 4.6928913 4.1913056 6.0099163 7.1063708 8 C 2.9093674 * 3.9186369 2.7677271 * 4.4794942 5.8677826 9 C 2.4014559 * 2.5526037 * 4.2415367 2.9937280 * 4.3823414 10 C 1.4037133 * 1.4550897 * 5.0480053 2.4664792 * 3.7393061 11 O 0.0000000 2.3685919 * 4.8019999 3.6778498 4.7890420 12 C 2.3685919 * 0.0000000 6.5005806 1.4161986 * 2.4210449 * 13 O 4.8019999 6.5005806 0.0000000 7.2230271 8.6053210 14 C 3.6778498 1.4161986 * 7.2230271 0.0000000 1.3894438 * 15 C 4.7890420 2.4210449 * 8.6053210 1.3894438 * 0.0000000 16 C 4.9850927 2.8177107 * 9.3130494 2.4495747 * 1.4234978 * 17 C 4.1273784 2.4464087 * 8.7697528 2.8317724 * 2.4411558 * 18 C 2.7301381 * 1.4137300 * 7.4026430 2.4453221 * 2.7934146 * 19 O 4.1189336 4.8853377 2.6088111 * 5.1919610 6.5678387 20 O 3.6555725 2.9759677 * 5.0816104 2.7328111 * 4.0370058 21 O 6.3055179 4.1810428 10.6765032 3.7056821 2.4432287 * 22 O 6.0699434 3.7131996 9.5377094 2.4429432 * 1.3776433 * 23 H 5.3061936 7.5486162 2.7293238 * 8.6257812 9.9163247 24 H 2.5682360 * 4.7387961 5.2783866 6.1333616 7.0740254 25 H 5.6556601 7.4597557 0.9979161 * 8.2142488 9.5943473 26 H 4.0714502 2.1905682 * 6.8647589 1.0930692 * 2.1510996 * 27 H 4.7773968 3.4421147 9.5396126 3.9220474 3.4253188 28 H 2.3728381 * 2.1728187 * 7.1744706 3.4340886 3.8846669 29 H 4.3542710 3.9785170 4.7145684 3.7223734 4.9823808 30 H 6.9118234 4.6498343 11.0555354 3.8799496 2.4979803 * 31 H 6.1902696 3.9291664 9.1977048 2.5264692 * 1.9694044 * 16 C 17 C 18 C 19 O 20 O 1 O 9.4486063 8.3190783 7.0354184 6.4086871 7.6515104 2 C 8.6411446 7.6119387 6.2662402 5.2015650 6.4676198 3 C 9.1935677 8.3257366 6.9345473 4.3544464 6.1513403 4 C 8.5398106 7.8418639 6.4488005 2.9950562 * 4.9524936 5 C 7.1012539 6.4583543 5.0770671 2.4120896 * 3.6951009 6 C 6.3552140 5.5043839 4.1082732 3.6367140 4.1218764 7 C 7.1691294 6.1201114 4.7811300 4.8626459 5.5221138 8 C 6.6763260 6.3179552 5.0368370 1.2131501 * 2.4071328 * 9 C 5.2317006 4.9963547 3.8162293 2.3335440 * 1.3653281 * 10 C 4.2725782 3.7882125 2.5096260 * 3.6037434 2.3789409 * 11 O 4.9850927 4.1273784 2.7301381 * 4.1189336 3.6555725 12 C 2.8177107 * 2.4464087 * 1.4137300 * 4.8853377 2.9759677 * 13 O 9.3130494 8.7697528 7.4026430 2.6088111 * 5.0816104 14 C 2.4495747 * 2.8317724 * 2.4453221 * 5.1919610 2.7328111 * 15 C 1.4234978 * 2.4411558 * 2.7934146 * 6.5678387 4.0370058 16 C 0.0000000 1.4027551 * 2.4199862 * 7.5320414 5.1772167 17 C 1.4027551 * 0.0000000 1.3974252 * 7.3261851 5.3097776 18 C 2.4199862 * 1.3974252 * 0.0000000 6.1081561 4.3847569 19 O 7.5320414 7.3261851 6.1081561 0.0000000 2.6656911 * 20 O 5.1772167 5.3097776 4.3847569 2.6656911 * 0.0000000 21 O 1.3637513 * 2.3722520 * 3.6505237 8.8598707 6.4325386 22 O 2.3614861 * 3.6554362 4.1674621 7.2945900 4.6418757 23 H 10.2809333 9.4043728 8.0154698 5.0744074 7.0988029 24 H 6.9199197 5.7354749 4.5011765 5.8066287 6.1139528 25 H 10.2762784 9.6891826 8.3099349 3.5389076 6.0685703 26 H 3.4362727 3.9247577 3.4441366 4.5893942 1.9515640 * 27 H 2.1533453 * 1.0904593 * 2.1755309 * 8.2713401 6.3654741 28 H 3.4057863 2.1527665 * 1.0912577 * 6.2637390 4.9583090 29 H 6.1718266 6.3288475 5.3797092 2.1242599 * 1.0193543 * 30 H 1.9588770 * 3.2241737 4.3771514 9.0657916 6.5158521 31 H 3.2210733 4.4021689 4.6708780 6.8205721 4.1593200 21 O 22 O 23 H 24 H 25 H 1 O 10.6700830 10.7508022 2.6152722 * 2.6122045 * 4.8243216 2 C 9.9155955 9.7705807 2.1720645 * 2.2222994 * 3.9688477 3 C 10.5235858 9.9995555 1.0876955 * 3.4948790 2.5131187 * 4 C 9.8972308 9.0733777 2.1580073 * 3.9250703 1.9677370 * 5 C 8.4616688 7.6329158 3.4733559 3.4527368 3.2329441 6 C 7.6831652 7.2950107 3.9276423 2.1895277 * 4.4011518 7 C 8.4314415 8.4016244 3.4846833 1.0874078 * 4.7253920 8 C 8.0307274 6.7701773 4.7114063 4.6773962 3.7653283 9 C 6.5764889 5.3040259 5.9294674 4.7740583 5.2371254 10 C 5.6360584 4.9089615 6.1788097 3.9702978 6.0048087 11 O 6.3055179 6.0699434 5.3061936 2.5682360 * 5.6556601 12 C 4.1810428 3.7131996 7.5486162 4.7387961 7.4597557 13 O 10.6765032 9.5377094 2.7293238 * 5.2783866 0.9979161 * 14 C 3.7056821 2.4429432 * 8.6257812 6.1333616 8.2142488 15 C 2.4432287 * 1.3776433 * 9.9163247 7.0740254 9.5943473 16 C 1.3637513 * 2.3614861 * 10.2809333 6.9199197 10.2762784 17 C 2.3722520 * 3.6554362 9.4043728 5.7354749 9.6891826 18 C 3.6505237 4.1674621 8.0154698 4.5011765 8.3099349 19 O 8.8598707 7.2945900 5.0744074 5.8066287 3.5389076 20 O 6.4325386 4.6418757 7.0988029 6.1139528 6.0685703 21 O 0.0000000 2.7374313 * 11.6101935 8.0996662 11.6400092 22 O 2.7374313 * 0.0000000 11.0627444 8.4221506 10.5350067 23 H 11.6101935 11.0627444 0.0000000 4.3731424 2.4091981 * 24 H 8.0996662 8.4221506 4.3731424 0.0000000 5.7974483 25 H 11.6400092 10.5350067 2.4091981 * 5.7974483 0.0000000 26 H 4.5906665 2.7066635 * 8.5760626 6.6266630 7.8620969 27 H 2.5840293 * 4.5139409 9.9250129 5.9672565 10.4240700 28 H 4.5226842 5.2584203 7.4250538 3.5850658 8.0163480 29 H 7.4031743 5.4527003 7.0122668 6.6644051 5.6607111 30 H 1.0026150 * 2.2494517 * 12.1847331 8.8744685 12.0369092 31 H 3.7256823 0.9917008 * 10.9301996 8.6591105 10.1929550 26 H 27 H 28 H 29 H 30 H 1 O 8.6400845 8.5791874 6.1774753 7.9093591 11.4073634 2 C 7.5471800 8.0046173 5.5256523 6.6973348 10.5907074 3 C 7.5479559 8.8667232 6.3685092 6.1583750 11.0979836 4 C 6.5062081 8.5225393 6.0822144 4.8606964 10.3752166 5 C 5.1046890 7.1971995 4.8251872 3.8112149 8.9240203 6 C 5.0473512 6.1128065 3.6467762 4.5477871 8.2689084 7 C 6.3309565 6.5199783 4.0349359 5.9445545 9.1235155 8 C 4.1012774 7.2120182 5.1027252 2.3606694 * 8.3419379 9 C 2.6759359 * 5.9597725 4.1189937 1.9528912 * 6.8605169 10 C 2.6946675 * 4.6819124 2.7422490 * 3.2189928 6.0798262 11 O 4.0714502 4.7773968 2.3728381 * 4.3542710 6.9118234 12 C 2.1905682 * 3.4421147 2.1728187 * 3.9785170 4.6498343 13 O 6.8647589 9.5396126 7.1744706 4.7145684 11.0555354 14 C 1.0930692 * 3.9220474 3.4340886 3.7223734 3.8799496 15 C 2.1510996 * 3.4253188 3.8846669 4.9823808 2.4979803 * 16 C 3.4362727 2.1533453 * 3.4057863 6.1718266 1.9588770 * 17 C 3.9247577 1.0904593 * 2.1527665 * 6.3288475 3.2241737 18 C 3.4441366 2.1755309 * 1.0912577 * 5.3797092 4.3771514 19 O 4.5893942 8.2713401 6.2637390 2.1242599 * 9.0657916 20 O 1.9515640 * 6.3654741 4.9583090 1.0193543 * 6.5158521 21 O 4.5906665 2.5840293 * 4.5226842 7.4031743 1.0026150 * 22 O 2.7066635 * 4.5139409 5.2584203 5.4527003 2.2494517 * 23 H 8.5760626 9.9250129 7.4250538 7.0122668 12.1847331 24 H 6.6266630 5.9672565 3.5850658 6.6644051 8.8744685 25 H 7.8620969 10.4240700 8.0163480 5.6607111 12.0369092 26 H 0.0000000 5.0149392 4.3490444 2.8450812 * 4.5870239 27 H 5.0149392 0.0000000 2.5002176 * 7.3825063 3.5687188 28 H 4.3490444 2.5002176 * 0.0000000 5.8955984 5.3348016 29 H 2.8450812 * 7.3825063 5.8955984 0.0000000 7.4314969 30 H 4.5870239 3.5687188 5.3348016 7.4314969 0.0000000 31 H 2.3624805 * 5.3434481 5.7497150 4.8504363 3.2183840 31 H 1 O 10.8555229 2 C 9.8104195 3 C 9.8931714 4 C 8.8685374 5 C 7.4619375 6 C 7.3076207 7 C 8.5141793 8 C 6.4458559 9 C 5.0379192 10 C 4.9063679 11 O 6.1902696 12 C 3.9291664 13 O 9.1977048 14 C 2.5264692 * 15 C 1.9694044 * 16 C 3.2210733 17 C 4.4021689 18 C 4.6708780 19 O 6.8205721 20 O 4.1593200 21 O 3.7256823 22 O 0.9917008 * 23 H 10.9301996 24 H 8.6591105 25 H 10.1929550 26 H 2.3624805 * 27 H 5.3434481 28 H 5.7497150 29 H 4.8504363 30 H 3.2183840 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 77.09% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 77.09% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8769712896 -146.8769712896 0.007240906 0.003791298 0 0 2 1 -146.8775109428 -0.0005396532 0.005508452 0.001122726 0 0 3 2 -146.8776432596 -0.0001323169 0.001717263 0.000415927 0 0 4 3 -146.8776513036 -0.0000080439 0.001835795 0.000239866 0 0 5 4 -146.8776544867 -0.0000031831 0.000730215 0.000061422 0 0 6 5 -146.8776548754 -0.0000003887 0.001472096 0.000051314 0 0 7 6 -146.8776553254 -0.0000004500 0.000716151 0.000029202 0 0 8 7 -146.8776554672 -0.0000001418 0.000861951 0.000022184 0 0 9 8 -146.8776555820 -0.0000001149 0.000650786 0.000016904 0 0 10 9 -146.8776556398 -0.0000000578 0.000686603 0.000014546 0 0 11 10 -146.8776556853 -0.0000000455 0.000451584 0.000012548 0 0 12 11 -146.8776557090 -0.0000000237 0.000203151 0.000007063 0 0 13 12 -146.8776557187 -0.0000000096 0.000046589 0.000004143 0 0 14 13 -146.8776557211 -0.0000000024 0.000024620 0.000002267 0 0 15 14 -146.8776557218 -0.0000000007 0.000017425 0.000001525 0 0 16 15 -146.8776557220 -0.0000000003 0.000013989 0.000000938 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-PM6 ENERGY IS -146.8776557220 AFTER 16 ITERATIONS HEAT OF FORMATION IS -186.31247 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 77.45% NSERCH= 18 ENERGY= -146.8776557 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0012399 0.0009339 0.0002466 2 C 6.0 0.0013281 -0.0017416 -0.0004281 3 C 6.0 0.0002212 -0.0003287 -0.0003721 4 C 6.0 0.0003867 0.0006135 -0.0005069 5 C 6.0 -0.0000155 0.0011854 0.0001686 6 C 6.0 -0.0006636 0.0003229 -0.0011546 7 C 6.0 -0.0001720 -0.0003527 -0.0000003 8 C 6.0 0.0001857 -0.0006544 0.0012622 9 C 6.0 -0.0004217 0.0005114 -0.0011755 10 C 6.0 -0.0003294 0.0003132 0.0007507 11 O 8.0 -0.0005219 -0.0002252 -0.0001387 12 C 6.0 0.0000628 0.0005439 -0.0006211 13 O 8.0 -0.0001342 -0.0010576 0.0000151 14 C 6.0 -0.0001774 -0.0006917 0.0003159 15 C 6.0 -0.0004377 0.0004436 -0.0009199 16 C 6.0 -0.0004156 -0.0001944 0.0018454 17 C 6.0 0.0001280 -0.0002342 -0.0018152 18 C 6.0 0.0002537 0.0004652 0.0009960 19 O 8.0 0.0009829 0.0002726 -0.0002834 20 O 8.0 0.0000370 0.0004696 0.0003025 21 O 8.0 0.0005315 -0.0002610 -0.0003667 22 O 8.0 -0.0001940 -0.0006223 0.0001059 23 H 1.0 -0.0000016 -0.0004134 0.0005623 24 H 1.0 -0.0002196 0.0002602 0.0006509 25 H 1.0 0.0005543 0.0001206 0.0001109 26 H 1.0 -0.0003719 -0.0000568 0.0000655 27 H 1.0 0.0004075 0.0001660 0.0004190 28 H 1.0 0.0004648 0.0006682 -0.0001076 29 H 1.0 -0.0003481 0.0002518 0.0001017 30 H 1.0 0.0002819 -0.0001959 -0.0000376 31 H 1.0 -0.0001621 -0.0005121 0.0000085 MAXIMUM GRADIENT = 0.0018454 RMS GRADIENT = 0.0006083 NSERCH: 18 E= -146.8776557220 GRAD. MAX= 0.0018454 R.M.S.= 0.0006083 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0005396709 PREDICTED ENERGY CHANGE WAS -0.0005852492 RATIO= 0.922 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 317.963070 TRIM/QA LAMBDA FOR NON-TS MODES = -0.03170892 TRIM/QA STEP HAS LENGTH = 0.100000 RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 19 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3639946884 1.1521505690 0.1000753626 C 6.0 -4.4045427753 0.4111670999 0.0563080098 C 6.0 -4.5082666096 -1.0513877987 0.0379167778 C 6.0 -3.3973640403 -1.8406181125 0.0037201597 C 6.0 -2.0497463047 -1.2909533532 -0.0293469649 C 6.0 -1.9129344098 0.1044076319 0.0030892709 C 6.0 -3.0192203879 0.9737320800 0.0459486648 C 6.0 -0.8554273387 -2.1436189431 -0.0469932608 C 6.0 0.4148056049 -1.3741390911 -0.0121275708 C 6.0 0.4885655194 0.0004957404 -0.0275147431 O 8.0 -0.6942372226 0.7580375606 -0.0213936760 C 6.0 1.6695300648 0.8488328575 -0.0297211730 O 8.0 -3.4200877500 -3.1946370286 -0.0349667375 C 6.0 2.9438855918 0.2333951178 -0.0024452211 C 6.0 4.0866098949 1.0232533617 -0.0088809792 C 6.0 3.9929226705 2.4448031559 -0.0218130551 C 6.0 2.7285663698 3.0546830156 -0.0065522786 C 6.0 1.5784702846 2.2596044324 -0.0066821983 O 8.0 -0.8170823054 -3.3578945798 -0.0341140716 O 8.0 1.5532353881 -2.1259501704 -0.0230153913 O 8.0 5.0913043634 3.2507658356 -0.0041149277 O 8.0 5.3717564954 0.5288610174 -0.0077489800 H 1.0 -5.5181832131 -1.4536944198 0.0685893917 H 1.0 -2.9085591173 2.0527189613 0.0979527728 H 1.0 -4.3485897239 -3.5639696734 -0.0085798154 H 1.0 3.0386010878 -0.8563951574 -0.0165577895 H 1.0 2.6680928863 4.1428310534 -0.0133452946 H 1.0 0.5960942609 2.7362422743 -0.0204872025 H 1.0 1.2993694279 -3.1133595380 -0.0216332569 H 1.0 5.9316720553 2.7030865810 -0.0065685223 H 1.0 5.3736439209 -0.4627204799 -0.0092273000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.2130623 * 2.3646809 * 3.5823993 4.1194356 2 C 1.2130623 * 0.0000000 1.4663437 * 2.4673287 * 2.9068225 * 3 C 2.3646809 * 1.4663437 * 0.0000000 1.3631428 * 2.4710804 * 4 C 3.5823993 2.4673287 * 1.3631428 * 0.0000000 1.4557810 * 5 C 4.1194356 2.9068225 * 2.4710804 * 1.4557810 * 0.0000000 6 C 3.6079064 2.5109850 * 2.8412718 * 2.4467646 * 1.4024271 * 7 C 2.3521755 * 1.4952273 * 2.5136495 * 2.8399547 * 2.4646196 * 8 C 5.5866721 4.3742226 3.8135827 2.5604343 * 1.4675653 * 9 C 6.3078730 5.1398561 4.9338943 3.8406368 2.4660155 * 10 C 5.9661587 4.9110270 5.1067672 4.3001307 2.8479591 * 11 O 4.6879329 3.7272945 4.2218903 3.7497382 2.4567930 * 12 C 7.0412584 6.0904280 6.4637903 5.7365217 4.2908859 13 O 4.7635673 3.7388910 2.4047791 * 1.3547621 * 2.3456084 * 14 C 8.3591565 7.3508132 7.5622000 6.6718075 5.2211801 15 C 9.4521116 8.5134348 8.8418453 8.0132256 6.5582649 16 C 9.4465713 8.6405558 9.1922325 8.5429401 7.1042087 17 C 8.3138766 7.6074552 8.3206698 7.8416262 6.4588967 18 C 7.0310505 6.2623585 6.9291431 6.4475468 5.0765076 19 O 6.4056948 5.2042170 4.3531602 2.9935619 * 2.4066012 * 20 O 7.6556625 6.4759846 6.1563141 4.9588874 3.6984776 21 O 10.6643481 9.9115127 10.5196034 9.8984718 8.4630051 22 O 10.7543698 9.7772175 10.0057048 9.0836137 7.6413935 23 H 2.6105926 * 2.1721083 * 1.0875307 * 2.1568013 * 3.4736337 24 H 2.6153760 * 2.2213496 * 3.4925846 3.9250329 3.4545491 25 H 4.8254164 3.9760601 2.5180799 * 1.9684822 * 3.2329113 26 H 8.6401085 7.5506565 7.5495829 6.5108182 5.1068859 27 H 8.5715497 7.9970209 8.8590447 8.5200776 7.1961292 28 H 6.1681879 5.5152736 6.3564182 6.0742033 4.8185948 29 H 7.9126361 6.7054439 6.1631088 4.8661914 3.8128467 30 H 11.4021429 10.5874542 11.0946102 10.3767178 8.9250161 31 H 10.8589428 9.8173779 9.8995408 8.8785894 7.4694777 6 C 7 C 8 C 9 C 10 C 1 O 3.6079064 2.3521755 * 5.5866721 6.3078730 5.9661587 2 C 2.5109850 * 1.4952273 * 4.3742226 5.1398561 4.9110270 3 C 2.8412718 * 2.5136495 * 3.8135827 4.9338943 5.1067672 4 C 2.4467646 * 2.8399547 * 2.5604343 * 3.8406368 4.3001307 5 C 1.4024271 * 2.4646196 * 1.4675653 * 2.4660155 * 2.8479591 * 6 C 0.0000000 1.4076330 * 2.4848447 * 2.7576631 * 2.4039418 * 7 C 1.4076330 * 0.0000000 3.7958551 4.1603373 3.6410366 8 C 2.4848447 * 3.7958551 0.0000000 1.4855324 * 2.5305976 * 9 C 2.7576631 * 4.1603373 1.4855324 * 0.0000000 1.3766983 * 10 C 2.4039418 * 3.6410366 2.5305976 * 1.3766983 * 0.0000000 11 O 1.3831321 * 2.3359379 * 2.9062429 * 2.4033808 * 1.4046101 * 12 C 3.6591389 4.6910240 3.9154152 2.5526941 * 1.4540832 * 13 O 3.6272104 4.1883819 2.7716902 * 4.2451315 5.0484155 14 C 4.8585357 6.0090826 4.4818477 2.9967492 * 2.4664686 * 15 C 6.0695101 7.1062144 5.8697755 4.3851622 3.7406288 16 C 6.3527332 7.1651094 6.6753838 5.2332911 4.2726093 17 C 5.4997952 6.1131142 6.3141895 4.9967975 3.7876250 18 C 4.1030325 4.7744107 5.0312880 3.8155258 2.5083657 * 19 O 3.6317781 4.8599189 1.2149492 * 2.3352338 * 3.6032687 20 O 4.1218334 5.5245034 2.4088469 * 1.3643170 * 2.3780905 * 21 O 7.6784753 8.4242508 8.0290002 6.5771917 5.6347146 22 O 7.2970542 8.4029332 6.7765410 5.3096884 4.9117323 23 H 3.9280773 3.4839241 4.7149388 5.9340712 6.1810141 24 H 2.1900193 * 1.0858927 * 4.6739289 4.7749583 3.9708712 25 H 4.4033561 4.7287349 3.7710814 5.2426430 6.0086474 26 H 5.0439302 6.3285444 4.1013813 2.6743936 * 2.6901791 * 27 H 6.1069587 6.5109321 7.2066484 5.9593846 4.6807566 28 H 3.6362528 4.0226056 5.0912339 4.1143858 2.7378680 * 29 H 4.5468157 5.9463521 2.3630889 * 1.9512640 * 3.2176905 30 H 8.2638415 9.1165729 8.3400783 6.8600011 6.0771576 31 H 7.3086257 8.5150814 6.4519900 5.0419014 4.9070250 11 O 12 C 13 O 14 C 15 C 1 O 4.6879329 7.0412584 4.7635673 8.3591565 9.4521116 2 C 3.7272945 6.0904280 3.7388910 7.3508132 8.5134348 3 C 4.2218903 6.4637903 2.4047791 * 7.5622000 8.8418453 4 C 3.7497382 5.7365217 1.3547621 * 6.6718075 8.0132256 5 C 2.4567930 * 4.2908859 2.3456084 * 5.2211801 6.5582649 6 C 1.3831321 * 3.6591389 3.6272104 4.8585357 6.0695101 7 C 2.3359379 * 4.6910240 4.1883819 6.0090826 7.1062144 8 C 2.9062429 * 3.9154152 2.7716902 * 4.4818477 5.8697755 9 C 2.4033808 * 2.5526941 * 4.2451315 2.9967492 * 4.3851622 10 C 1.4046101 * 1.4540832 * 5.0484155 2.4664686 * 3.7406288 11 O 0.0000000 2.3655251 * 4.8014666 3.6758055 4.7882142 12 C 2.3655251 * 0.0000000 6.5002989 1.4154468 * 2.4234545 * 13 O 4.8014666 6.5002989 0.0000000 7.2285973 8.6105627 14 C 3.6758055 1.4154468 * 7.2285973 0.0000000 1.3891495 * 15 C 4.7882142 2.4234545 * 8.6105627 1.3891495 * 0.0000000 16 C 4.9814301 2.8187474 * 9.3142999 2.4476886 * 1.4246924 * 17 C 4.1219395 2.4470124 * 8.7670266 2.8294955 * 2.4435618 * 18 C 2.7239895 * 1.4138950 * 7.3983196 2.4433381 * 2.7963070 * 19 O 4.1177846 4.8866979 2.6081202 * 5.2003119 6.5758111 20 O 3.6562988 2.9770629 * 5.0868632 2.7387664 * 4.0417408 21 O 6.2997210 4.1807269 10.6765147 3.7035032 2.4436132 * 22 O 6.0703367 3.7160927 9.5478638 2.4457893 * 1.3769629 * 23 H 5.3075710 7.5481467 2.7282979 * 8.6289006 9.9193408 24 H 2.5678133 * 4.7354559 5.2739050 6.1295292 7.0713225 25 H 5.6598766 7.4626429 0.9996093 * 8.2219349 9.6018336 26 H 4.0670011 2.1868542 * 6.8689428 1.0939895 * 2.1520827 * 27 H 4.7709701 3.4420662 9.5344034 3.9191670 3.4269484 28 H 2.3618319 * 2.1713277 * 7.1627688 3.4317187 3.8882085 29 H 4.3545589 3.9794538 4.7201758 3.7290171 4.9880295 30 H 6.9055130 4.6480800 11.0561911 3.8763721 2.4952153 * 31 H 6.1894733 3.9295104 9.2083520 2.5275182 * 1.9658522 * 16 C 17 C 18 C 19 O 20 O 1 O 9.4465713 8.3138766 7.0310505 6.4056948 7.6556625 2 C 8.6405558 7.6074552 6.2623585 5.2042170 6.4759846 3 C 9.1922325 8.3206698 6.9291431 4.3531602 6.1563141 4 C 8.5429401 7.8416262 6.4475468 2.9935619 * 4.9588874 5 C 7.1042087 6.4588967 5.0765076 2.4066012 * 3.6984776 6 C 6.3527332 5.4997952 4.1030325 3.6317781 4.1218334 7 C 7.1651094 6.1131142 4.7744107 4.8599189 5.5245034 8 C 6.6753838 6.3141895 5.0312880 1.2149492 * 2.4088469 * 9 C 5.2332911 4.9967975 3.8155258 2.3352338 * 1.3643170 * 10 C 4.2726093 3.7876250 2.5083657 * 3.6032687 2.3780905 * 11 O 4.9814301 4.1219395 2.7239895 * 4.1177846 3.6562988 12 C 2.8187474 * 2.4470124 * 1.4138950 * 4.8866979 2.9770629 * 13 O 9.3142999 8.7670266 7.3983196 2.6081202 * 5.0868632 14 C 2.4476886 * 2.8294955 * 2.4433381 * 5.2003119 2.7387664 * 15 C 1.4246924 * 2.4435618 * 2.7963070 * 6.5758111 4.0417408 16 C 0.0000000 1.4038459 * 2.4215920 * 7.5370817 5.1811062 17 C 1.4038459 * 0.0000000 1.3981670 * 7.3275873 5.3123097 18 C 2.4215920 * 1.3981670 * 0.0000000 6.1070222 4.3856576 19 O 7.5370817 7.3275873 6.1070222 0.0000000 2.6713697 * 20 O 5.1811062 5.3123097 4.3856576 2.6713697 * 0.0000000 21 O 1.3624725 * 2.3708617 * 3.6499878 8.8647801 6.4364093 22 O 2.3605539 * 3.6559858 4.1694717 7.3081660 4.6507375 23 H 10.2794743 9.3989357 8.0097906 5.0731525 7.1038919 24 H 6.9136477 5.7264332 4.4930149 5.8022802 6.1142063 25 H 10.2803869 9.6898249 8.3092755 3.5376070 6.0745081 26 H 3.4363742 3.9233601 3.4411528 4.5960964 1.9540018 * 27 H 2.1537280 * 1.0898483 * 2.1757445 * 8.2708985 6.3671515 28 H 3.4093081 2.1561623 * 1.0919876 * 6.2558579 4.9555061 29 H 6.1764392 6.3314754 5.3802289 2.1305683 * 1.0195230 * 30 H 1.9559376 * 3.2223448 4.3757333 9.0709391 6.5184794 31 H 3.2187332 4.4009737 4.6705891 6.8343064 4.1667787 21 O 22 O 23 H 24 H 25 H 1 O 10.6643481 10.7543698 2.6105926 * 2.6153760 * 4.8254164 2 C 9.9115127 9.7772175 2.1721083 * 2.2213496 * 3.9760601 3 C 10.5196034 10.0057048 1.0875307 * 3.4925846 2.5180799 * 4 C 9.8984718 9.0836137 2.1568013 * 3.9250329 1.9684822 * 5 C 8.4630051 7.6413935 3.4736337 3.4545491 3.2329113 6 C 7.6784753 7.2970542 3.9280773 2.1900193 * 4.4033561 7 C 8.4242508 8.4029332 3.4839241 1.0858927 * 4.7287349 8 C 8.0290002 6.7765410 4.7149388 4.6739289 3.7710814 9 C 6.5771917 5.3096884 5.9340712 4.7749583 5.2426430 10 C 5.6347146 4.9117323 6.1810141 3.9708712 6.0086474 11 O 6.2997210 6.0703367 5.3075710 2.5678133 * 5.6598766 12 C 4.1807269 3.7160927 7.5481467 4.7354559 7.4626429 13 O 10.6765147 9.5478638 2.7282979 * 5.2739050 0.9996093 * 14 C 3.7035032 2.4457893 * 8.6289006 6.1295292 8.2219349 15 C 2.4436132 * 1.3769629 * 9.9193408 7.0713225 9.6018336 16 C 1.3624725 * 2.3605539 * 10.2794743 6.9136477 10.2803869 17 C 2.3708617 * 3.6559858 9.3989357 5.7264332 9.6898249 18 C 3.6499878 4.1694717 8.0097906 4.4930149 8.3092755 19 O 8.8647801 7.3081660 5.0731525 5.8022802 3.5376070 20 O 6.4364093 4.6507375 7.1038919 6.1142063 6.0745081 21 O 0.0000000 2.7363173 * 11.6059665 8.0897188 11.6426904 22 O 2.7363173 * 0.0000000 11.0691978 8.4200322 10.5468666 23 H 11.6059665 11.0691978 0.0000000 4.3710336 2.4139523 * 24 H 8.0897188 8.4200322 4.3710336 0.0000000 5.7993300 25 H 11.6426904 10.5468666 2.4139523 * 5.7993300 0.0000000 26 H 4.5915702 2.7134160 * 8.5780286 6.6215385 7.8677577 27 H 2.5822121 * 4.5133810 9.9168002 5.9565093 10.4225062 28 H 4.5245902 5.2611447 7.4126846 3.5726499 8.0089145 29 H 7.4081826 5.4635428 7.0172397 6.6640326 5.6659211 30 H 1.0030835 * 2.2451645 * 12.1812833 8.8647386 12.0399244 31 H 3.7242076 0.9915844 * 10.9370921 8.6564317 10.2048799 26 H 27 H 28 H 29 H 30 H 1 O 8.6401085 8.5715497 6.1681879 7.9126361 11.4021429 2 C 7.5506565 7.9970209 5.5152736 6.7054439 10.5874542 3 C 7.5495829 8.8590447 6.3564182 6.1631088 11.0946102 4 C 6.5108182 8.5200776 6.0742033 4.8661914 10.3767178 5 C 5.1068859 7.1961292 4.8185948 3.8128467 8.9250161 6 C 5.0439302 6.1069587 3.6362528 4.5468157 8.2638415 7 C 6.3285444 6.5109321 4.0226056 5.9463521 9.1165729 8 C 4.1013813 7.2066484 5.0912339 2.3630889 * 8.3400783 9 C 2.6743936 * 5.9593846 4.1143858 1.9512640 * 6.8600011 10 C 2.6901791 * 4.6807566 2.7378680 * 3.2176905 6.0771576 11 O 4.0670011 4.7709701 2.3618319 * 4.3545589 6.9055130 12 C 2.1868542 * 3.4420662 2.1713277 * 3.9794538 4.6480800 13 O 6.8689428 9.5344034 7.1627688 4.7201758 11.0561911 14 C 1.0939895 * 3.9191670 3.4317187 3.7290171 3.8763721 15 C 2.1520827 * 3.4269484 3.8882085 4.9880295 2.4952153 * 16 C 3.4363742 2.1537280 * 3.4093081 6.1764392 1.9559376 * 17 C 3.9233601 1.0898483 * 2.1561623 * 6.3314754 3.2223448 18 C 3.4411528 2.1757445 * 1.0919876 * 5.3802289 4.3757333 19 O 4.5960964 8.2708985 6.2558579 2.1305683 * 9.0709391 20 O 1.9540018 * 6.3671515 4.9555061 1.0195230 * 6.5184794 21 O 4.5915702 2.5822121 * 4.5245902 7.4081826 1.0030835 * 22 O 2.7134160 * 4.5133810 5.2611447 5.4635428 2.2451645 * 23 H 8.5780286 9.9168002 7.4126846 7.0172397 12.1812833 24 H 6.6215385 5.9565093 3.5726499 6.6640326 8.8647386 25 H 7.8677577 10.4225062 8.0089145 5.6659211 12.0399244 26 H 0.0000000 5.0129382 4.3442950 2.8493580 * 4.5869238 27 H 5.0129382 0.0000000 2.5043405 * 7.3841570 3.5670519 28 H 4.3442950 2.5043405 * 0.0000000 5.8917263 5.3356990 29 H 2.8493580 * 7.3841570 5.8917263 0.0000000 7.4356910 30 H 4.5869238 3.5670519 5.3356990 7.4356910 0.0000000 31 H 2.3680073 * 5.3414538 5.7496496 4.8606331 3.2146130 31 H 1 O 10.8589428 2 C 9.8173779 3 C 9.8995408 4 C 8.8785894 5 C 7.4694777 6 C 7.3086257 7 C 8.5150814 8 C 6.4519900 9 C 5.0419014 10 C 4.9070250 11 O 6.1894733 12 C 3.9295104 13 O 9.2083520 14 C 2.5275182 * 15 C 1.9658522 * 16 C 3.2187332 17 C 4.4009737 18 C 4.6705891 19 O 6.8343064 20 O 4.1667787 21 O 3.7242076 22 O 0.9915844 * 23 H 10.9370921 24 H 8.6564317 25 H 10.2048799 26 H 2.3680073 * 27 H 5.3414538 28 H 5.7496496 29 H 4.8606331 30 H 3.2146130 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 77.71% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 77.71% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8751375090 -146.8751375090 0.013700869 0.005148120 0 0 2 1 -146.8768799429 -0.0017424339 0.009938712 0.001346756 0 0 3 2 -146.8773021745 -0.0004222315 0.002512584 0.000485910 0 0 4 3 -146.8773220029 -0.0000198284 0.002335486 0.000233661 0 0 5 4 -146.8773294599 -0.0000074570 0.000541653 0.000050876 0 0 6 5 -146.8773300552 -0.0000005953 0.000780585 0.000039073 0 0 7 6 -146.8773304193 -0.0000003640 0.000366198 0.000026097 0 0 8 7 -146.8773305075 -0.0000000882 0.000484716 0.000019232 0 0 9 8 -146.8773305866 -0.0000000792 0.000300087 0.000011097 0 0 10 9 -146.8773306164 -0.0000000298 0.000347327 0.000009001 0 0 11 10 -146.8773306393 -0.0000000229 0.000308333 0.000006747 0 0 12 11 -146.8773306543 -0.0000000150 0.000269840 0.000006336 0 0 13 12 -146.8773306647 -0.0000000104 0.000130363 0.000004703 0 0 14 13 -146.8773306693 -0.0000000046 0.000047228 0.000002943 0 0 15 14 -146.8773306710 -0.0000000017 0.000022737 0.000001732 0 0 16 15 -146.8773306716 -0.0000000006 0.000014515 0.000001156 0 0 17 16 -146.8773306719 -0.0000000002 0.000009971 0.000000682 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8773306719 AFTER 17 ITERATIONS HEAT OF FORMATION IS -186.10849 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.482 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 3.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.9 SECONDS, CPU UTILIZATION IS 78.05% NSERCH= 19 ENERGY= -146.8773307 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0034208 -0.0035484 0.0005953 2 C 6.0 -0.0046752 0.0041149 -0.0015725 3 C 6.0 -0.0001830 -0.0003142 -0.0010236 4 C 6.0 0.0000504 -0.0030350 0.0032112 5 C 6.0 -0.0003621 -0.0029755 -0.0016837 6 C 6.0 0.0014744 -0.0001178 0.0022482 7 C 6.0 -0.0009207 0.0011170 -0.0009210 8 C 6.0 0.0005820 0.0035864 -0.0052164 9 C 6.0 0.0007528 -0.0002230 0.0046702 10 C 6.0 0.0002221 -0.0004489 -0.0006823 11 O 8.0 0.0003119 0.0014282 -0.0006164 12 C 6.0 -0.0004806 -0.0005026 -0.0049860 13 O 8.0 0.0006448 0.0026214 -0.0008722 14 C 6.0 -0.0008421 0.0012653 0.0042610 15 C 6.0 0.0005207 -0.0017393 0.0002444 16 C 6.0 0.0015332 0.0002107 -0.0035009 17 C 6.0 0.0003318 0.0009383 0.0016324 18 C 6.0 -0.0000263 -0.0000846 0.0034353 19 O 8.0 0.0001678 -0.0016219 0.0020818 20 O 8.0 -0.0001844 0.0010510 -0.0008689 21 O 8.0 -0.0004624 -0.0002254 0.0009827 22 O 8.0 0.0001348 0.0000402 -0.0001331 23 H 1.0 0.0000481 -0.0004047 0.0005254 24 H 1.0 -0.0004636 -0.0003588 0.0008234 25 H 1.0 -0.0000506 -0.0004164 0.0000734 26 H 1.0 -0.0007061 -0.0003052 -0.0010907 27 H 1.0 0.0004173 -0.0000407 -0.0006687 28 H 1.0 -0.0000799 0.0004174 -0.0008948 29 H 1.0 -0.0004585 0.0003201 -0.0000576 30 H 1.0 -0.0000333 -0.0005824 0.0000509 31 H 1.0 -0.0006839 -0.0001661 -0.0000467 MAXIMUM GRADIENT = 0.0052164 RMS GRADIENT = 0.0017301 NSERCH: 19 E= -146.8773306719 GRAD. MAX= 0.0052164 R.M.S.= 0.0017301 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0003250502 PREDICTED ENERGY CHANGE WAS -0.0003446193 RATIO= -0.943 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 262.726481 TRIM/QA LAMBDA FOR NON-TS MODES = -0.11653816 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 20 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3644803034 1.1544881366 0.0989718956 C 6.0 -4.4027959201 0.4104373917 0.0585918704 C 6.0 -4.5085123895 -1.0508295323 0.0408460669 C 6.0 -3.3973433455 -1.8383343345 -0.0047437495 C 6.0 -2.0493872977 -1.2889800982 -0.0257687278 C 6.0 -1.9133726605 0.1051353326 -0.0013250939 C 6.0 -3.0185073103 0.9736532584 0.0465916720 C 6.0 -0.8565998161 -2.1455250020 -0.0373469491 C 6.0 0.4141953887 -1.3754899434 -0.0204976824 C 6.0 0.4890201429 -0.0005882630 -0.0272296919 O 8.0 -0.6937328963 0.7555165274 -0.0208756896 C 6.0 1.6707336303 0.8476300571 -0.0191576480 O 8.0 -3.4209198687 -3.1951518921 -0.0329798813 C 6.0 2.9456585195 0.2324176598 -0.0112745015 C 6.0 4.0866612119 1.0249397215 -0.0080046717 C 6.0 3.9916022845 2.4456367462 -0.0173426029 C 6.0 2.7271705308 3.0539227994 -0.0073624484 C 6.0 1.5778028474 2.2584883970 -0.0147953951 O 8.0 -0.8194569977 -3.3581690813 -0.0378166785 O 8.0 1.5531693644 -2.1279395533 -0.0213447953 O 8.0 5.0907554647 3.2519733553 -0.0055108917 O 8.0 5.3722263965 0.5304368175 -0.0075320687 H 1.0 -5.5187162270 -1.4521456213 0.0685601786 H 1.0 -2.9069945617 2.0531572460 0.0982339575 H 1.0 -4.3492122991 -3.5630752398 -0.0086006340 H 1.0 3.0414592272 -0.8566181535 -0.0144173298 H 1.0 2.6660662551 4.1422416699 -0.0125898787 H 1.0 0.5948577593 2.7337494547 -0.0186895949 H 1.0 1.3004340931 -3.1149579387 -0.0212421888 H 1.0 5.9310444230 2.7047474383 -0.0065420091 H 1.0 5.3760643540 -0.4610373561 -0.0090348384 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.2165849 * 2.3663232 * 3.5829277 4.1201868 2 C 1.2165849 * 0.0000000 1.4651935 * 2.4641267 * 2.9040779 * 3 C 2.3663232 * 1.4651935 * 0.0000000 1.3626954 * 2.4715278 * 4 C 3.5829277 2.4641267 * 1.3626954 * 0.0000000 1.4557533 * 5 C 4.1201868 2.9040779 * 2.4715278 * 1.4557533 * 0.0000000 6 C 3.6085100 2.5087901 * 2.8412644 * 2.4452515 * 1.4009480 * 7 C 2.3535153 * 1.4945270 * 2.5136982 * 2.8378559 * 2.4625067 * 8 C 5.5883500 4.3723740 3.8132582 2.5594544 * 1.4685180 * 9 C 6.3093704 5.1380149 4.9337835 3.8395704 2.4651068 * 10 C 5.9677128 4.9098036 5.1071492 4.2990275 2.8466591 * 11 O 4.6892881 3.7259285 4.2212840 3.7467095 2.4531183 * 12 C 7.0428937 6.0897408 6.4645828 5.7358536 4.2900404 13 O 4.7659424 3.7380128 2.4054991 * 1.3573161 * 2.3483280 * 14 C 8.3618644 7.3509425 7.5640005 6.6724605 5.2216227 15 C 9.4526347 8.5119287 8.8424099 8.0130315 6.5578679 16 C 9.4454685 8.6379236 9.1913335 8.5410236 7.1021820 17 C 8.3122784 7.6045241 8.3190398 7.8386132 6.4557454 18 C 7.0304377 6.2600511 6.9280527 6.4448535 5.0735748 19 O 6.4062488 5.2011544 4.3519115 2.9927395 * 2.4071595 * 20 O 7.6578512 6.4748181 6.1569489 4.9590042 3.6989576 21 O 10.6640666 9.9098917 10.5196105 9.8974267 8.4618147 22 O 10.7553547 9.7759825 10.0065850 9.0838559 7.6413978 23 H 2.6113700 * 2.1713114 * 1.0873520 * 2.1574842 * 3.4744444 24 H 2.6166473 * 2.2220535 * 3.4932630 3.9236148 3.4526438 25 H 4.8267738 3.9744419 2.5177768 * 1.9699748 * 3.2343467 26 H 8.6439126 7.5516683 7.5526713 6.5132203 5.1091862 27 H 8.5690603 7.9937627 8.8569421 8.5165889 7.1926244 28 H 6.1661674 5.5118322 6.3538153 6.0697458 4.8139833 29 H 7.9160410 6.7053425 6.1650905 4.8681776 3.8151696 30 H 11.4018997 10.5856675 11.0946361 10.3758572 8.9239856 31 H 10.8619007 9.8178485 9.9022826 8.8808585 7.4714859 6 C 7 C 8 C 9 C 10 C 1 O 3.6085100 2.3535153 * 5.5883500 6.3093704 5.9677128 2 C 2.5087901 * 1.4945270 * 4.3723740 5.1380149 4.9098036 3 C 2.8412644 * 2.5136982 * 3.8132582 4.9337835 5.1071492 4 C 2.4452515 * 2.8378559 * 2.5594544 * 3.8395704 4.2990275 5 C 1.4009480 * 2.4625067 * 1.4685180 * 2.4651068 * 2.8466591 * 6 C 0.0000000 1.4063933 * 2.4866721 * 2.7586576 * 2.4048575 * 7 C 1.4063933 * 0.0000000 3.7960720 4.1600989 3.6410637 8 C 2.4866721 * 3.7960720 0.0000000 1.4859873 * 2.5321037 * 9 C 2.7586576 * 4.1600989 1.4859873 * 0.0000000 1.3769527 * 10 C 2.4048575 * 3.6410637 2.5321037 * 1.3769527 * 0.0000000 11 O 1.3823527 * 2.3359605 * 2.9056564 * 2.4018105 * 1.4037947 * 12 C 3.6602506 4.6913948 3.9174893 2.5536548 * 1.4546430 * 13 O 3.6284427 4.1889383 2.7708253 * 4.2449304 5.0490495 14 C 4.8607082 6.0103288 4.4846917 2.9989594 * 2.4677152 * 15 C 6.0701311 7.1055634 5.8726942 4.3873937 3.7410023 16 C 6.3519235 7.1632716 6.6771424 5.2343920 4.2722589 17 C 5.4981838 6.1109121 6.3149479 4.9969715 3.7867862 18 C 4.1018797 4.7729065 5.0321128 3.8157324 2.5077938 * 19 O 3.6321427 4.8587686 1.2132129 * 2.3352119 * 3.6035501 20 O 4.1235831 5.5249182 2.4098865 * 1.3650798 * 2.3786702 * 21 O 7.6785687 8.4233960 8.0315028 6.5790467 5.6352104 22 O 7.2980048 8.4026057 6.7793758 5.3117602 4.9120341 23 H 3.9279142 3.4836802 4.7145860 5.9340751 6.1813502 24 H 2.1890605 * 1.0864764 * 4.6745517 4.7749368 3.9707087 25 H 4.4033097 4.7281844 3.7694319 5.2417291 6.0083403 26 H 5.0473260 6.3306248 4.1056876 2.6780180 * 2.6921918 * 27 H 6.1048845 6.5082895 7.2073434 5.9595593 4.6800410 28 H 3.6333364 4.0197770 5.0906185 4.1132093 2.7363986 * 29 H 4.5495001 5.9476548 2.3649217 * 1.9522214 * 3.2183423 30 H 8.2639512 9.1155903 8.3425539 6.8617895 6.0774088 31 H 7.3113954 8.5164702 6.4563459 5.0454433 4.9087214 11 O 12 C 13 O 14 C 15 C 1 O 4.6892881 7.0428937 4.7659424 8.3618644 9.4526347 2 C 3.7259285 6.0897408 3.7380128 7.3509425 8.5119287 3 C 4.2212840 6.4645828 2.4054991 * 7.5640005 8.8424099 4 C 3.7467095 5.7358536 1.3573161 * 6.6724605 8.0130315 5 C 2.4531183 * 4.2900404 2.3483280 * 5.2216227 6.5578679 6 C 1.3823527 * 3.6602506 3.6284427 4.8607082 6.0701311 7 C 2.3359605 * 4.6913948 4.1889383 6.0103288 7.1055634 8 C 2.9056564 * 3.9174893 2.7708253 * 4.4846917 5.8726942 9 C 2.4018105 * 2.5536548 * 4.2449304 2.9989594 * 4.3873937 10 C 1.4037947 * 1.4546430 * 5.0490495 2.4677152 * 3.7410023 11 O 0.0000000 2.3662607 * 4.8005704 3.6768049 4.7879977 12 C 2.3662607 * 0.0000000 6.5014777 1.4156207 * 2.4224511 * 13 O 4.8005704 6.5014777 0.0000000 7.2306310 8.6124079 14 C 3.6768049 1.4156207 * 7.2306310 0.0000000 1.3892405 * 15 C 4.7879977 2.4224511 * 8.6124079 1.3892405 * 0.0000000 16 C 4.9808518 2.8178112 * 9.3147316 2.4479326 * 1.4239043 * 17 C 4.1213389 2.4462064 * 8.7664478 2.8299547 * 2.4423324 * 18 C 2.7237540 * 1.4139224 * 7.3979559 2.4445867 * 2.7957215 * 19 O 4.1156412 4.8877545 2.6065700 * 5.2027985 6.5789458 20 O 3.6555285 2.9778920 * 5.0873020 2.7405134 * 4.0446763 21 O 6.3002253 4.1806222 10.6777711 3.7039426 2.4429266 * 22 O 6.0701484 3.7150768 9.5498733 2.4448029 * 1.3773929 * 23 H 5.3068103 7.5488312 2.7293096 * 8.6307454 9.9199340 24 H 2.5683819 * 4.7352584 5.2750436 6.1303045 7.0696350 25 H 5.6579957 7.4628535 0.9988437 * 8.2231936 9.6028039 26 H 4.0682527 2.1870924 * 6.8725125 1.0932459 * 2.1523820 * 27 H 4.7705583 3.4416850 9.5335807 3.9198083 3.4257382 28 H 2.3609058 * 2.1713948 * 7.1609039 3.4326345 3.8875231 29 H 4.3539953 3.9798530 4.7220496 3.7298507 4.9901893 30 H 6.9056051 4.6475039 11.0575199 3.8762051 2.4946955 * 31 H 6.1905236 3.9296550 9.2121055 2.5274013 * 1.9674068 * 16 C 17 C 18 C 19 O 20 O 1 O 9.4454685 8.3122784 7.0304377 6.4062488 7.6578512 2 C 8.6379236 7.6045241 6.2600511 5.2011544 6.4748181 3 C 9.1913335 8.3190398 6.9280527 4.3519115 6.1569489 4 C 8.5410236 7.8386132 6.4448535 2.9927395 * 4.9590042 5 C 7.1021820 6.4557454 5.0735748 2.4071595 * 3.6989576 6 C 6.3519235 5.4981838 4.1018797 3.6321427 4.1235831 7 C 7.1632716 6.1109121 4.7729065 4.8587686 5.5249182 8 C 6.6771424 6.3149479 5.0321128 1.2132129 * 2.4098865 * 9 C 5.2343920 4.9969715 3.8157324 2.3352119 * 1.3650798 * 10 C 4.2722589 3.7867862 2.5077938 * 3.6035501 2.3786702 * 11 O 4.9808518 4.1213389 2.7237540 * 4.1156412 3.6555285 12 C 2.8178112 * 2.4462064 * 1.4139224 * 4.8877545 2.9778920 * 13 O 9.3147316 8.7664478 7.3979559 2.6065700 * 5.0873020 14 C 2.4479326 * 2.8299547 * 2.4445867 * 5.2027985 2.7405134 * 15 C 1.4239043 * 2.4423324 * 2.7957215 * 6.5789458 4.0446763 16 C 0.0000000 1.4031747 * 2.4210450 * 7.5386254 5.1830079 17 C 1.4031747 * 0.0000000 1.3977901 * 7.3276474 5.3132073 18 C 2.4210450 * 1.3977901 * 0.0000000 6.1068999 4.3865020 19 O 7.5386254 7.3276474 6.1068999 0.0000000 2.6726563 * 20 O 5.1830079 5.3132073 4.3865020 2.6726563 * 0.0000000 21 O 1.3632522 * 2.3718687 * 3.6507444 8.8671099 6.4388065 22 O 2.3609765 * 3.6557218 4.1693962 7.3115741 4.6532088 23 H 10.2784359 9.3970775 8.0085165 5.0722065 7.1046707 24 H 6.9107190 5.7233293 4.4909180 5.8016183 6.1146489 25 H 10.2797804 9.6881298 8.3078367 3.5358185 6.0743630 26 H 3.4362287 3.9231566 3.4418279 4.6005411 1.9573740 * 27 H 2.1530296 * 1.0900454 * 2.1755111 * 8.2707720 6.3681857 28 H 3.4089418 2.1562461 * 1.0918193 * 6.2539686 4.9552385 29 H 6.1775897 6.3317343 5.3806041 2.1338614 * 1.0188623 * 30 H 1.9567041 * 3.2228453 4.3760630 9.0735442 6.5208031 31 H 3.2195588 4.4013164 4.6714713 6.8394945 4.1705204 21 O 22 O 23 H 24 H 25 H 1 O 10.6640666 10.7553547 2.6113700 * 2.6166473 * 4.8267738 2 C 9.9098917 9.7759825 2.1713114 * 2.2220535 * 3.9744419 3 C 10.5196105 10.0065850 1.0873520 * 3.4932630 2.5177768 * 4 C 9.8974267 9.0838559 2.1574842 * 3.9236148 1.9699748 * 5 C 8.4618147 7.6413978 3.4744444 3.4526438 3.2343467 6 C 7.6785687 7.2980048 3.9279142 2.1890605 * 4.4033097 7 C 8.4233960 8.4026057 3.4836802 1.0864764 * 4.7281844 8 C 8.0315028 6.7793758 4.7145860 4.6745517 3.7694319 9 C 6.5790467 5.3117602 5.9340751 4.7749368 5.2417291 10 C 5.6352104 4.9120341 6.1813502 3.9707087 6.0083403 11 O 6.3002253 6.0701484 5.3068103 2.5683819 * 5.6579957 12 C 4.1806222 3.7150768 7.5488312 4.7352584 7.4628535 13 O 10.6777711 9.5498733 2.7293096 * 5.2750436 0.9988437 * 14 C 3.7039426 2.4448029 * 8.6307454 6.1303045 8.2231936 15 C 2.4429266 * 1.3773929 * 9.9199340 7.0696350 9.6028039 16 C 1.3632522 * 2.3609765 * 10.2784359 6.9107190 10.2797804 17 C 2.3718687 * 3.6557218 9.3970775 5.7233293 9.6881298 18 C 3.6507444 4.1693962 8.0085165 4.4909180 8.3078367 19 O 8.8671099 7.3115741 5.0722065 5.8016183 3.5358185 20 O 6.4388065 4.6532088 7.1046707 6.1146489 6.0743630 21 O 0.0000000 2.7360539 * 11.6058223 8.0877641 11.6429330 22 O 2.7360539 * 0.0000000 11.0701876 8.4187507 10.5481379 23 H 11.6058223 11.0701876 0.0000000 4.3713978 2.4144807 * 24 H 8.0877641 8.4187507 4.3713978 0.0000000 5.7994373 25 H 11.6429330 10.5481379 2.4144807 * 5.7994373 0.0000000 26 H 4.5913199 2.7122766 * 8.5812669 6.6229590 7.8706397 27 H 2.5829722 * 4.5131433 9.9143542 5.9527777 10.4204634 28 H 4.5256851 5.2609849 7.4097987 3.5692922 8.0058686 29 H 7.4097637 5.4652158 7.0195313 6.6652941 5.6674045 30 H 1.0027676 * 2.2449733 * 12.1812323 8.8626453 12.0403191 31 H 3.7239579 0.9914827 * 10.9400439 8.6568901 10.2080187 26 H 27 H 28 H 29 H 30 H 1 O 8.6439126 8.5690603 6.1661674 7.9160410 11.4018997 2 C 7.5516683 7.9937627 5.5118322 6.7053425 10.5856675 3 C 7.5526713 8.8569421 6.3538153 6.1650905 11.0946361 4 C 6.5132203 8.5165889 6.0697458 4.8681776 10.3758572 5 C 5.1091862 7.1926244 4.8139833 3.8151696 8.9239856 6 C 5.0473260 6.1048845 3.6333364 4.5495001 8.2639512 7 C 6.3306248 6.5082895 4.0197770 5.9476548 9.1155903 8 C 4.1056876 7.2073434 5.0906185 2.3649217 * 8.3425539 9 C 2.6780180 * 5.9595593 4.1132093 1.9522214 * 6.8617895 10 C 2.6921918 * 4.6800410 2.7363986 * 3.2183423 6.0774088 11 O 4.0682527 4.7705583 2.3609058 * 4.3539953 6.9056051 12 C 2.1870924 * 3.4416850 2.1713948 * 3.9798530 4.6475039 13 O 6.8725125 9.5335807 7.1609039 4.7220496 11.0575199 14 C 1.0932459 * 3.9198083 3.4326345 3.7298507 3.8762051 15 C 2.1523820 * 3.4257382 3.8875231 4.9901893 2.4946955 * 16 C 3.4362287 2.1530296 * 3.4089418 6.1775897 1.9567041 * 17 C 3.9231566 1.0900454 * 2.1562461 * 6.3317343 3.2228453 18 C 3.4418279 2.1755111 * 1.0918193 * 5.3806041 4.3760630 19 O 4.6005411 8.2707720 6.2539686 2.1338614 * 9.0735442 20 O 1.9573740 * 6.3681857 4.9552385 1.0188623 * 6.5208031 21 O 4.5913199 2.5829722 * 4.5256851 7.4097637 1.0027676 * 22 O 2.7122766 * 4.5131433 5.2609849 5.4652158 2.2449733 * 23 H 8.5812669 9.9143542 7.4097987 7.0195313 12.1812323 24 H 6.6229590 5.9527777 3.5692922 6.6652941 8.8626453 25 H 7.8706397 10.4204634 8.0058686 5.6674045 12.0403191 26 H 0.0000000 5.0129355 4.3447228 2.8515458 * 4.5861846 27 H 5.0129355 0.0000000 2.5047539 * 7.3845766 3.5674233 28 H 4.3447228 2.5047539 * 0.0000000 5.8911139 5.3362793 29 H 2.8515458 * 7.3845766 5.8911139 0.0000000 7.4371862 30 H 4.5861846 3.5674233 5.3362793 7.4371862 0.0000000 31 H 2.3678881 * 5.3417488 5.7503646 4.8635589 3.2140632 31 H 1 O 10.8619007 2 C 9.8178485 3 C 9.9022826 4 C 8.8808585 5 C 7.4714859 6 C 7.3113954 7 C 8.5164702 8 C 6.4563459 9 C 5.0454433 10 C 4.9087214 11 O 6.1905236 12 C 3.9296550 13 O 9.2121055 14 C 2.5274013 * 15 C 1.9674068 * 16 C 3.2195588 17 C 4.4013164 18 C 4.6714713 19 O 6.8394945 20 O 4.1705204 21 O 3.7239579 22 O 0.9914827 * 23 H 10.9400439 24 H 8.6568901 25 H 10.2080187 26 H 2.3678881 * 27 H 5.3417488 28 H 5.7503646 29 H 4.8635589 30 H 3.2140632 31 H 0.0000000 * ... LESS THAN 3.000 ********************************************************************** THE HESSIAN WILL NOW BE RECOMPUTED FROM SCRATCH. ********************************************************************** 1 ATOM 0 ------------------- COORD 0 NUCLEAR COORDINATES ------------------- VIB 0 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.0 SECONDS, CPU UTILIZATION IS 77.51% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.0 SECONDS, CPU UTILIZATION IS 77.51% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8770640777 -146.8770640777 0.008370001 0.003010904 0 0 2 1 -146.8776177044 -0.0005536267 0.006050362 0.001161776 0 0 3 2 -146.8777502010 -0.0001324966 0.001200419 0.000272403 0 0 4 3 -146.8777559439 -0.0000057429 0.000947277 0.000127984 0 0 5 4 -146.8777578548 -0.0000019108 0.000285660 0.000027877 0 0 6 5 -146.8777579775 -0.0000001227 0.000428287 0.000019560 0 0 7 6 -146.8777580522 -0.0000000747 0.000204149 0.000011311 0 0 8 7 -146.8777580702 -0.0000000180 0.000251143 0.000007446 0 0 9 8 -146.8777580858 -0.0000000156 0.000100363 0.000006172 0 0 10 9 -146.8777580911 -0.0000000053 0.000102690 0.000005053 0 0 11 10 -146.8777580953 -0.0000000042 0.000103028 0.000003648 0 0 12 11 -146.8777580984 -0.0000000031 0.000104793 0.000003279 0 0 13 12 -146.8777581009 -0.0000000025 0.000060697 0.000002409 0 0 14 13 -146.8777581021 -0.0000000012 0.000024898 0.000001599 0 0 15 14 -146.8777581025 -0.0000000004 0.000010429 0.000000958 0 0 16 15 -146.8777581026 -0.0000000001 0.000007562 0.000000558 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-PM6 ENERGY IS -146.8777581026 AFTER 16 ITERATIONS HEAT OF FORMATION IS -186.37672 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 4.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 76.43% STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 76.28% THE VIB 0 GRADIENT RMS = 5.90090211E-04 THE VIB 0 GEOMETRY GRADIENT IS UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429424 -0.000520009 0.000563606 2 C -0.000802679 0.000373537 -0.001468593 3 C -0.000027359 -0.000539263 0.000394926 4 C -0.000104513 -0.000456595 0.000337865 5 C 0.000255279 -0.000720284 -0.000754261 6 C 0.000241866 0.000197840 0.000884659 7 C -0.000016114 0.000127296 -0.000534680 8 C 0.000448549 0.000672446 -0.001507129 9 C 0.000140858 0.000025779 0.001899391 10 C -0.000115702 0.000537985 -0.001179736 11 O 0.000060930 -0.000064221 -0.000302871 12 C -0.000042483 -0.000193322 -0.000302937 13 O 0.000096659 0.000559980 -0.000171802 14 C -0.000280739 0.000536887 0.000661945 15 C 0.000087801 -0.000524679 0.000911075 16 C 0.000464207 -0.000089814 -0.002460759 17 C 0.000458899 0.000204897 0.001891703 18 C -0.000014212 0.000350003 0.000013875 19 O 0.000255555 0.000517156 0.000712924 20 O 0.000108388 0.000478418 -0.000301853 21 O 0.000159939 -0.000193144 0.000560188 22 O 0.000100325 -0.000329526 -0.000136831 23 H 0.000115210 -0.000268991 0.000260927 24 H -0.000298793 -0.000163406 0.000760804 25 H 0.000186030 -0.000470198 0.000075968 26 H -0.000656982 -0.000024875 -0.000249832 27 H 0.000446270 -0.000021531 -0.000490344 28 H -0.000042957 0.000372674 -0.000116638 29 H -0.000308864 0.000335554 0.000042648 30 H -0.000035611 -0.000450832 0.000028845 31 H -0.000450332 -0.000259764 -0.000023084 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -146.8777581026 -4.294238929E-04-5.200090663E-04 5.636062111E-04-8.026789489E-04 3.735366963E-04 -1.468592530E-03-2.735874296E-05-5.392632170E-04 3.949258758E-04-1.045132427E-04 -4.565948055E-04 3.378653884E-04 2.552785332E-04-7.202837243E-04-7.542614282E-04 2.418660597E-04 1.978401415E-04 8.846590428E-04-1.611447495E-05 1.272960318E-04 -5.346797451E-04 4.485494451E-04 6.724464615E-04-1.507128786E-03 1.408576567E-04 2.577918023E-05 1.899390710E-03-1.157023417E-04 5.379852537E-04-1.179735556E-03 6.093014499E-05-6.422095502E-05-3.028707940E-04-4.248263737E-05-1.933215189E-04 -3.029370386E-04 9.665864397E-05 5.599803340E-04-1.718016318E-04-2.807391989E-04 5.368865610E-04 6.619448938E-04 8.780101861E-05-5.246790022E-04 9.110748525E-04 4.642067325E-04-8.981377428E-05-2.460758911E-03 4.588991747E-04 2.048974270E-04 1.891703339E-03-1.421197593E-05 3.500034224E-04 1.387520338E-05 2.555553063E-04 5.171558934E-04 7.129239152E-04 1.083879821E-04 4.784175850E-04-3.018532089E-04 1.599387070E-04-1.931439376E-04 5.601876091E-04 1.003249649E-04-3.295257041E-04 -1.368311709E-04 1.152103382E-04-2.689905435E-04 2.609270787E-04-2.987933368E-04 -1.634063097E-04 7.608040941E-04 1.860299820E-04-4.701982984E-04 7.596759715E-05 -6.569820132E-04-2.487541590E-05-2.498319425E-04 4.462699290E-04-2.153101546E-05 -4.903439669E-04-4.295690851E-05 3.726744779E-04-1.166376195E-04-3.088636126E-04 3.355537704E-04 4.264752792E-05-3.561082481E-05-4.508322659E-04 2.884536136E-05 -4.503324669E-04-2.597636823E-04-2.308437104E-05 -2.572763094E+00-5.101099912E-01 8.869064443E-02 1 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.127398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 4.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 76.56% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 76.56% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777156415 -146.8777156415 0.003078945 0.000492522 0 0 2 1 -146.8777326211 -0.0000169796 0.001725048 0.000194189 0 0 3 2 -146.8777354646 -0.0000028434 0.000660169 0.000097743 0 0 4 3 -146.8777357310 -0.0000002665 0.001203842 0.000054758 0 0 5 4 -146.8777359657 -0.0000002346 0.000556932 0.000025745 0 0 6 5 -146.8777360300 -0.0000000644 0.000372204 0.000019488 0 0 7 6 -146.8777360643 -0.0000000343 0.000216898 0.000010449 0 0 8 7 -146.8777360765 -0.0000000122 0.000364632 0.000008132 0 0 9 8 -146.8777360897 -0.0000000132 0.000388336 0.000007158 0 0 10 9 -146.8777360997 -0.0000000100 0.000275110 0.000008713 0 0 11 10 -146.8777361052 -0.0000000055 0.000067047 0.000006654 0 0 12 11 -146.8777361068 -0.0000000015 0.000023466 0.000002781 0 0 13 12 -146.8777361072 -0.0000000004 0.000020530 0.000001579 0 0 14 13 -146.8777361073 -0.0000000002 0.000015655 0.000001051 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-PM6 ENERGY IS -146.8777361073 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.36291 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.476 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 4.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 76.81% STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 76.85% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O 0.004846563 -0.004105286 0.000365169 2 C -0.004898757 0.003499393 -0.001308431 3 C -0.000215393 0.000007755 0.000412644 4 C 0.000178482 -0.000530349 0.000329734 5 C 0.000103684 -0.000809644 -0.000753247 6 C 0.000180973 0.000253586 0.000888385 7 C -0.001055150 0.000161797 -0.000508706 8 C 0.000480450 0.000641145 -0.001507241 9 C 0.000140393 0.000016199 0.001899323 10 C -0.000110517 0.000533802 -0.001179043 11 O 0.000048876 -0.000036599 -0.000303411 12 C -0.000050196 -0.000193007 -0.000303309 13 O 0.000092408 0.000542138 -0.000172659 14 C -0.000279216 0.000535590 0.000661953 15 C 0.000089014 -0.000529265 0.000911258 16 C 0.000468440 -0.000085239 -0.002461035 17 C 0.000456968 0.000203974 0.001891835 18 C -0.000014315 0.000352247 0.000014037 19 O 0.000249885 0.000530989 0.000712703 20 O 0.000106157 0.000479838 -0.000302187 21 O 0.000155188 -0.000195224 0.000560210 22 O 0.000097555 -0.000327713 -0.000136838 23 H 0.000082866 -0.000278154 0.000261274 24 H -0.000295694 -0.000148243 0.000759459 25 H 0.000185712 -0.000470875 0.000076264 26 H -0.000656537 -0.000025108 -0.000249753 27 H 0.000446182 -0.000020539 -0.000490323 28 H -0.000042699 0.000373348 -0.000116592 29 H -0.000307375 0.000335274 0.000042799 30 H -0.000034141 -0.000451203 0.000028788 31 H -0.000449806 -0.000260628 -0.000023061 $VIB IVIB= 1 IATOM= 1 ICOORD= 1 E= -146.8777361073 4.846562798E-03-4.105285778E-03 3.651691434E-04-4.898757269E-03 3.499392547E-03 -1.308430964E-03-2.153928243E-04 7.755237785E-06 4.126444477E-04 1.784815836E-04 -5.303486895E-04 3.297338243E-04 1.036840422E-04-8.096438660E-04-7.532468492E-04 1.809730431E-04 2.535856522E-04 8.883847579E-04-1.055149579E-03 1.617968324E-04 -5.087063986E-04 4.804495924E-04 6.411454410E-04-1.507241303E-03 1.403931815E-04 1.619856492E-05 1.899323322E-03-1.105173383E-04 5.338018206E-04-1.179043180E-03 4.887623915E-05-3.659944399E-05-3.034106163E-04-5.019641631E-05-1.930068446E-04 -3.033092319E-04 9.240762459E-05 5.421377188E-04-1.726587364E-04-2.792162222E-04 5.355899274E-04 6.619528223E-04 8.901382002E-05-5.292648094E-04 9.112582910E-04 4.684403718E-04-8.523867015E-05-2.461035076E-03 4.569677601E-04 2.039742449E-04 1.891834777E-03-1.431491658E-05 3.522472115E-04 1.403732806E-05 2.498854584E-04 5.309894003E-04 7.127029881E-04 1.061573336E-04 4.798380238E-04-3.021874277E-04 1.551876356E-04-1.952235298E-04 5.602098445E-04 9.755499169E-05-3.277128751E-04 -1.368377117E-04 8.286632943E-05-2.781541153E-04 2.612736546E-04-2.956939457E-04 -1.482428324E-04 7.594589675E-04 1.857120848E-04-4.708750735E-04 7.626387277E-05 -6.565368734E-04-2.510833779E-05-2.497528127E-04 4.461824390E-04-2.053868836E-05 -4.903225697E-04-4.269914726E-05 3.733482100E-04-1.165916455E-04-3.073749924E-04 3.352737013E-04 4.279871858E-05-3.414062207E-05-4.512030982E-04 2.878832527E-05 -4.498061819E-04-2.606278817E-04-2.306056321E-05 -2.571549220E+00-5.095039077E-01 8.867310198E-02 1 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.191666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 77.04% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 77.04% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777284729 -146.8777284729 0.003023931 0.000707702 0 0 2 1 -146.8777434319 -0.0000149590 0.001710750 0.000171049 0 0 3 2 -146.8777459809 -0.0000025490 0.000469967 0.000075092 0 0 4 3 -146.8777461455 -0.0000001646 0.000839978 0.000045239 0 0 5 4 -146.8777462748 -0.0000001293 0.000386901 0.000015369 0 0 6 5 -146.8777463065 -0.0000000316 0.000250569 0.000014297 0 0 7 6 -146.8777463200 -0.0000000136 0.000033331 0.000004532 0 0 8 7 -146.8777463215 -0.0000000015 0.000022086 0.000002342 0 0 9 8 -146.8777463220 -0.0000000004 0.000020819 0.000001470 0 0 10 9 -146.8777463222 -0.0000000002 0.000019692 0.000000870 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777463222 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.36932 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.5 SECONDS, CPU UTILIZATION IS 77.01% STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.5 SECONDS, CPU UTILIZATION IS 77.05% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.003923473 0.002870729 0.000713825 2 C 0.001995444 -0.002374712 -0.001588699 3 C 0.000439150 -0.001362279 0.000368096 4 C -0.000259519 -0.000428524 0.000341834 5 C 0.000276471 -0.000751790 -0.000756187 6 C 0.000146288 0.000303113 0.000889005 7 C 0.000360886 0.000250080 -0.000543634 8 C 0.000456574 0.000661763 -0.001506115 9 C 0.000141008 0.000022337 0.001899175 10 C -0.000124018 0.000549509 -0.001179259 11 O 0.000090076 -0.000056110 -0.000303759 12 C -0.000043510 -0.000195967 -0.000303308 13 O 0.000105326 0.000508828 -0.000173200 14 C -0.000280092 0.000537190 0.000661947 15 C 0.000087461 -0.000523201 0.000911309 16 C 0.000462259 -0.000091796 -0.002461170 17 C 0.000459560 0.000206267 0.001891877 18 C -0.000014607 0.000350811 0.000014036 19 O 0.000258887 0.000520366 0.000712571 20 O 0.000111477 0.000475517 -0.000302152 21 O 0.000162630 -0.000191755 0.000560299 22 O 0.000101542 -0.000330078 -0.000136838 23 H 0.000130970 -0.000258520 0.000260901 24 H -0.000286283 -0.000181046 0.000761585 25 H 0.000195581 -0.000461454 0.000076000 26 H -0.000657471 -0.000025188 -0.000249760 27 H 0.000446500 -0.000022471 -0.000490328 28 H -0.000042785 0.000371581 -0.000116571 29 H -0.000309260 0.000337009 0.000042802 30 H -0.000036446 -0.000450686 0.000028784 31 H -0.000450629 -0.000259519 -0.000023063 $VIB IVIB= 1 IATOM= 1 ICOORD= 2 E= -146.8777463222 -3.923473189E-03 2.870728606E-03 7.138252074E-04 1.995443862E-03-2.374711528E-03 -1.588699171E-03 4.391502961E-04-1.362279362E-03 3.680963168E-04-2.595186478E-04 -4.285240038E-04 3.418335299E-04 2.764712909E-04-7.517902796E-04-7.561874942E-04 1.462877784E-04 3.031132971E-04 8.890045728E-04 3.608855796E-04 2.500799701E-04 -5.436337885E-04 4.565741465E-04 6.617627197E-04-1.506115203E-03 1.410080783E-04 2.233663899E-05 1.899175392E-03-1.240182469E-04 5.495092979E-04-1.179258739E-03 9.007637014E-05-5.611008606E-05-3.037589230E-04-4.350961689E-05-1.959672467E-04 -3.033081521E-04 1.053259319E-04 5.088279338E-04-1.731998385E-04-2.800915502E-04 5.371897367E-04 6.619471759E-04 8.746089327E-05-5.232010320E-04 9.113092755E-04 4.622590144E-04-9.179628555E-05-2.461170454E-03 4.595599263E-04 2.062668451E-04 1.891876562E-03-1.460697059E-05 3.508112204E-04 1.403593381E-05 2.588870155E-04 5.203655162E-04 7.125706841E-04 1.114765288E-04 4.755169927E-04-3.021524955E-04 1.626304081E-04-1.917551761E-04 5.602989126E-04 1.015423731E-04-3.300784495E-04 -1.368381884E-04 1.309703280E-04-2.585204222E-04 2.609006439E-04-2.862828546E-04 -1.810463737E-04 7.615849457E-04 1.955813385E-04-4.614537783E-04 7.599997930E-05 -6.574707652E-04-2.518791416E-05-2.497600889E-04 4.465003826E-04-2.247102423E-05 -4.903280597E-04-4.278478970E-05 3.715810531E-04-1.165714845E-04-3.092604420E-04 3.370087432E-04 4.280158463E-05-3.644564559E-05-4.506864689E-04 2.878445788E-05 -4.506288243E-04-2.595191406E-04-2.306309473E-05 -2.573565597E+00-5.109450268E-01 8.870502450E-02 1 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.197030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.5 SECONDS, CPU UTILIZATION IS 77.41% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.5 SECONDS, CPU UTILIZATION IS 77.27% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777299341 -146.8777299341 0.002779415 0.000864451 0 0 2 1 -146.8777477694 -0.0000178353 0.002032179 0.000295755 0 0 3 2 -146.8777513206 -0.0000035512 0.000133210 0.000048014 0 0 4 3 -146.8777513703 -0.0000000498 0.000091113 0.000017087 0 0 5 4 -146.8777513820 -0.0000000117 0.000035293 0.000006294 0 0 6 5 -146.8777513836 -0.0000000016 0.000040400 0.000004736 0 0 7 6 -146.8777513845 -0.0000000009 0.000012024 0.000002508 0 0 8 7 -146.8777513846 -0.0000000002 0.000019070 0.000001536 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777513846 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.37250 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 4.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 77.34% STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 77.38% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000637392 -0.000358709 0.000780594 2 C -0.000645996 0.000243420 -0.001998522 3 C -0.000010284 -0.000573279 0.000565877 4 C -0.000112879 -0.000454810 0.000357522 5 C 0.000258539 -0.000719761 -0.000753180 6 C 0.000240011 0.000200656 0.000884363 7 C 0.000022661 0.000125272 -0.000375671 8 C 0.000448222 0.000672844 -0.001507488 9 C 0.000140809 0.000025057 0.001899204 10 C -0.000116069 0.000539311 -0.001180773 11 O 0.000062418 -0.000064532 -0.000304765 12 C -0.000042643 -0.000193639 -0.000303271 13 O 0.000096563 0.000559295 -0.000183554 14 C -0.000280577 0.000536772 0.000662259 15 C 0.000087791 -0.000524684 0.000911208 16 C 0.000464114 -0.000089870 -0.002461277 17 C 0.000458954 0.000205052 0.001892092 18 C -0.000014320 0.000350090 0.000014281 19 O 0.000255744 0.000516915 0.000713312 20 O 0.000108431 0.000478384 -0.000301894 21 O 0.000160156 -0.000193053 0.000560458 22 O 0.000100412 -0.000329549 -0.000136651 23 H 0.000116092 -0.000268580 0.000249939 24 H -0.000298373 -0.000163998 0.000750452 25 H 0.000186273 -0.000469874 0.000074905 26 H -0.000656998 -0.000024840 -0.000249912 27 H 0.000446273 -0.000021572 -0.000490499 28 H -0.000042987 0.000372633 -0.000116963 29 H -0.000308918 0.000335585 0.000042515 30 H -0.000035689 -0.000450798 0.000028649 31 H -0.000450340 -0.000259739 -0.000023210 $VIB IVIB= 1 IATOM= 1 ICOORD= 3 E= -146.8777513846 -6.373921213E-04-3.587088879E-04 7.805935246E-04-6.459957143E-04 2.434197031E-04 -1.998521683E-03-1.028379974E-05-5.732790452E-04 5.658770215E-04-1.128789063E-04 -4.548097922E-04 3.575220044E-04 2.585386319E-04-7.197611639E-04-7.531804720E-04 2.400112202E-04 2.006556280E-04 8.843625064E-04 2.266098456E-05 1.252717011E-04 -3.756711690E-04 4.482224687E-04 6.728437393E-04-1.507487884E-03 1.408086601E-04 2.505723200E-05 1.899204417E-03-1.160688869E-04 5.393108297E-04-1.180772599E-03 6.241838447E-05-6.453170270E-05-3.047645606E-04-4.264277224E-05-1.936394452E-04 -3.032713176E-04 9.656258353E-05 5.592953698E-04-1.835540066E-04-2.805765517E-04 5.367719436E-04 6.622594948E-04 8.779109668E-05-5.246837816E-04 9.112079771E-04 4.641139381E-04-8.986958272E-05-2.461277057E-03 4.589539568E-04 2.050520336E-04 1.892091650E-03-1.432049530E-05 3.500904356E-04 1.428080172E-05 2.557440251E-04 5.169150381E-04 7.133118018E-04 1.084313796E-04 4.783843379E-04-3.018940580E-04 1.601561280E-04-1.930525330E-04 5.604578256E-04 1.004122027E-04-3.295493160E-04 -1.366505270E-04 1.160916072E-04-2.685795569E-04 2.499393905E-04-2.983725101E-04 -1.639979065E-04 7.504523530E-04 1.862732484E-04-4.698736127E-04 7.490481398E-05 -6.569980289E-04-2.484039250E-05-2.499120611E-04 4.462732752E-04-2.157239147E-05 -4.904988415E-04-4.298730232E-05 3.726327734E-04-1.169633287E-04-3.089178051E-04 3.355849845E-04 4.251533298E-05-3.568885770E-05-4.507979430E-04 2.864902376E-05 -4.503400394E-04-2.597386961E-04-2.321037417E-05 -2.572858860E+00-5.101108237E-01 8.685713807E-02 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.310078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 77.38% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 77.38% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776954462 -146.8776954462 0.003821982 0.000618313 0 0 2 1 -146.8777250724 -0.0000296262 0.002667016 0.000359637 0 0 3 2 -146.8777311099 -0.0000060375 0.001296706 0.000170211 0 0 4 3 -146.8777320959 -0.0000009861 0.002540519 0.000085383 0 0 5 4 -146.8777331368 -0.0000010408 0.001034242 0.000052862 0 0 6 5 -146.8777334218 -0.0000002850 0.001027657 0.000047609 0 0 7 6 -146.8777336230 -0.0000002012 0.000811097 0.000032309 0 0 8 7 -146.8777337260 -0.0000001030 0.001102910 0.000026268 0 0 9 8 -146.8777338242 -0.0000000982 0.000862732 0.000023971 0 0 10 9 -146.8777338815 -0.0000000573 0.000419191 0.000019293 0 0 11 10 -146.8777339052 -0.0000000236 0.000099188 0.000011295 0 0 12 11 -146.8777339107 -0.0000000056 0.000043452 0.000006451 0 0 13 12 -146.8777339122 -0.0000000015 0.000032000 0.000002779 0 0 14 13 -146.8777339127 -0.0000000005 0.000019754 0.000001460 0 0 15 14 -146.8777339129 -0.0000000002 0.000013100 0.000000905 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-PM6 ENERGY IS -146.8777339129 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.36154 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.484 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.7 SECONDS, CPU UTILIZATION IS 77.78% STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.7 SECONDS, CPU UTILIZATION IS 77.82% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.004417286 0.002257425 0.000706262 2 C 0.005629665 -0.001658229 -0.001624466 3 C -0.000292425 -0.001044487 0.000378174 4 C -0.000664432 -0.000125550 0.000357964 5 C 0.000632388 -0.000404857 -0.000753542 6 C -0.000056940 -0.000147100 0.000880721 7 C -0.001485606 -0.000203450 -0.000531679 8 C 0.000349995 0.000772320 -0.001504612 9 C 0.000145467 0.000049950 0.001897979 10 C -0.000121271 0.000518292 -0.001180352 11 O 0.000037115 -0.000082477 -0.000300639 12 C -0.000025925 -0.000186459 -0.000303106 13 O 0.000094241 0.000728955 -0.000166144 14 C -0.000286229 0.000538440 0.000661943 15 C 0.000086945 -0.000516975 0.000911304 16 C 0.000457293 -0.000096831 -0.002461182 17 C 0.000462845 0.000206072 0.001891849 18 C -0.000015016 0.000343720 0.000014006 19 O 0.000266652 0.000475495 0.000712577 20 O 0.000107434 0.000483148 -0.000301813 21 O 0.000166886 -0.000189898 0.000560334 22 O 0.000103548 -0.000331808 -0.000136845 23 H 0.000105258 -0.000510125 0.000260273 24 H -0.000387235 -0.000339750 0.000763080 25 H 0.000160767 -0.000484159 0.000076026 26 H -0.000657214 -0.000024062 -0.000249770 27 H 0.000446457 -0.000022845 -0.000490317 28 H -0.000042069 0.000371816 -0.000116536 29 H -0.000312758 0.000332329 0.000042787 30 H -0.000037640 -0.000450231 0.000028788 31 H -0.000450909 -0.000258669 -0.000023066 $VIB IVIB= 1 IATOM= 2 ICOORD= 1 E= -146.8777339129 -4.417285665E-03 2.257425391E-03 7.062621547E-04 5.629664742E-03-1.658228622E-03 -1.624466326E-03-2.924245780E-04-1.044486970E-03 3.781742810E-04-6.644318705E-04 -1.255503878E-04 3.579643933E-04 6.323878457E-04-4.048566822E-04-7.535419133E-04 -5.694005759E-05-1.470996560E-04 8.807211064E-04-1.485606303E-03-2.034501673E-04 -5.316787378E-04 3.499951658E-04 7.723199551E-04-1.504611875E-03 1.454666529E-04 4.995037421E-05 1.897978614E-03-1.212714479E-04 5.182915789E-04-1.180351865E-03 3.711464314E-05-8.247697152E-05-3.006387377E-04-2.592461297E-05-1.864591855E-04 -3.031061607E-04 9.424055302E-05 7.289546836E-04-1.661444386E-04-2.862292681E-04 5.384399894E-04 6.619429080E-04 8.694451336E-05-5.169745878E-04 9.113038106E-04 4.572933152E-04-9.683080959E-05-2.461181531E-03 4.628446448E-04 2.060717688E-04 1.891848710E-03-1.501637703E-05 3.437197707E-04 1.400645977E-05 2.666522270E-04 4.754945541E-04 7.125769354E-04 1.074337572E-04 4.831476061E-04-3.018125273E-04 1.668863576E-04-1.898983028E-04 5.603337591E-04 1.035477681E-04-3.318079320E-04 -1.368448437E-04 1.052581277E-04-5.101249806E-04 2.602734804E-04-3.872351719E-04 -3.397498989E-04 7.630804462E-04 1.607667817E-04-4.841590310E-04 7.602569296E-05 -6.572136713E-04-2.406190969E-05-2.497697077E-04 4.464573290E-04-2.284451363E-05 -4.903174628E-04-4.206907897E-05 3.718158692E-04-1.165358631E-04-3.127575083E-04 3.323294070E-04 4.278672791E-05-3.764025977E-05-4.502311080E-04 2.878841068E-05 -4.509085538E-04-2.586692315E-04-2.306589985E-05 -2.567369368E+00-5.133801893E-01 8.867095844E-02 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.785614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.7 SECONDS, CPU UTILIZATION IS 77.86% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.7 SECONDS, CPU UTILIZATION IS 77.86% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776879502 -146.8776879502 0.003675814 0.001108437 0 0 2 1 -146.8777154440 -0.0000274938 0.002020319 0.000252486 0 0 3 2 -146.8777203044 -0.0000048604 0.000704391 0.000092229 0 0 4 3 -146.8777208329 -0.0000005285 0.001274338 0.000071259 0 0 5 4 -146.8777213295 -0.0000004966 0.000623963 0.000038421 0 0 6 5 -146.8777214758 -0.0000001462 0.000865342 0.000037268 0 0 7 6 -146.8777216149 -0.0000001392 0.000574292 0.000040333 0 0 8 7 -146.8777216779 -0.0000000630 0.000567058 0.000030611 0 0 9 8 -146.8777217245 -0.0000000466 0.000377335 0.000014275 0 0 10 9 -146.8777217486 -0.0000000241 0.000273625 0.000012031 0 0 11 10 -146.8777217618 -0.0000000132 0.000157775 0.000012564 0 0 12 11 -146.8777217674 -0.0000000056 0.000093135 0.000007918 0 0 13 12 -146.8777217696 -0.0000000022 0.000040478 0.000002830 0 0 14 13 -146.8777217703 -0.0000000006 0.000012768 0.000001141 0 0 15 14 -146.8777217704 -0.0000000002 0.000007725 0.000000635 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-PM6 ENERGY IS -146.8777217704 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.35392 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.482 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 75.79% STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 75.83% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O 0.002677045 -0.003291197 0.000438745 2 C -0.002953721 0.006877944 -0.001314453 3 C -0.000249872 -0.002664051 0.000380644 4 C 0.000128329 -0.001099953 0.000320641 5 C 0.000494652 -0.000441052 -0.000748250 6 C 0.000702662 -0.000267130 0.000860917 7 C -0.001050781 -0.000511344 -0.000515437 8 C 0.000364492 0.000763289 -0.001506486 9 C 0.000143430 0.000051893 0.001897670 10 C -0.000085955 0.000498317 -0.001181631 11 O -0.000031470 -0.000133747 -0.000300706 12 C -0.000027347 -0.000181965 -0.000303045 13 O 0.000131469 0.000830088 -0.000167901 14 C -0.000285675 0.000537627 0.000662001 15 C 0.000089292 -0.000526245 0.000911206 16 C 0.000466466 -0.000086576 -0.002460907 17 C 0.000459386 0.000201460 0.001891765 18 C -0.000014459 0.000343114 0.000014034 19 O 0.000250581 0.000488178 0.000712896 20 O 0.000094384 0.000493431 -0.000301692 21 O 0.000154405 -0.000195734 0.000560174 22 O 0.000097088 -0.000327911 -0.000136839 23 H -0.000068682 -0.000498402 0.000261764 24 H -0.000579731 -0.000306231 0.000757021 25 H 0.000137593 -0.000501560 0.000076021 26 H -0.000655383 -0.000023393 -0.000249767 27 H 0.000445925 -0.000019562 -0.000490314 28 H -0.000041410 0.000374975 -0.000116585 29 H -0.000309590 0.000327274 0.000042784 30 H -0.000033670 -0.000451081 0.000028790 31 H -0.000449453 -0.000260452 -0.000023061 $VIB IVIB= 1 IATOM= 2 ICOORD= 2 E= -146.8777217704 2.677045049E-03-3.291197460E-03 4.387451392E-04-2.953721144E-03 6.877944073E-03 -1.314453203E-03-2.498718914E-04-2.664051161E-03 3.806435962E-04 1.283286873E-04 -1.099953270E-03 3.206411697E-04 4.946522943E-04-4.410515457E-04-7.482502602E-04 7.026615108E-04-2.671299799E-04 8.609170176E-04-1.050780935E-03-5.113441850E-04 -5.154370337E-04 3.644917417E-04 7.632889804E-04-1.506486378E-03 1.434297381E-04 5.189309155E-05 1.897670481E-03-8.595462356E-05 4.983165828E-04-1.181630574E-03 -3.146975942E-05-1.337470422E-04-3.007057763E-04-2.734707649E-05-1.819654948E-04 -3.030445528E-04 1.314689210E-04 8.300878081E-04-1.679005721E-04-2.856746179E-04 5.376267502E-04 6.620011330E-04 8.929174000E-05-5.262446553E-04 9.112059599E-04 4.664655978E-04-8.657557396E-05-2.460906629E-03 4.593864162E-04 2.014596859E-04 1.891764922E-03-1.445868251E-05 3.431138841E-04 1.403409428E-05 2.505805027E-04 4.881775919E-04 7.128963004E-04 9.438395174E-05 4.934306678E-04-3.016923988E-04 1.544046821E-04-1.957342781E-04 5.601740721E-04 9.708811984E-05-3.279113159E-04 -1.368394683E-04-6.868194271E-05-4.984023003E-04 2.617640887E-04-5.797305229E-04 -3.062309269E-04 7.570208600E-04 1.375932866E-04-5.015595560E-04 7.602096315E-05 -6.553828177E-04-2.339340977E-05-2.497673815E-04 4.459252589E-04-1.956244122E-05 -4.903136326E-04-4.141039850E-05 3.749753360E-04-1.165849754E-04-3.095899512E-04 3.272735270E-04 4.278444024E-05-3.366983176E-05-4.510811956E-04 2.878967845E-05 -4.494533033E-04-2.604521873E-04-2.306108031E-05 -2.575869046E+00-5.012987855E-01 8.874195206E-02 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.120723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 76.03% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 76.03% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777357769 -146.8777357769 0.002894064 0.001221856 0 0 2 1 -146.8777594310 -0.0000236540 0.001889153 0.000332470 0 0 3 2 -146.8777645053 -0.0000050743 0.000281689 0.000081603 0 0 4 3 -146.8777646915 -0.0000001862 0.000289532 0.000037943 0 0 5 4 -146.8777647643 -0.0000000728 0.000064335 0.000017639 0 0 6 5 -146.8777647711 -0.0000000069 0.000065431 0.000012557 0 0 7 6 -146.8777647751 -0.0000000039 0.000029977 0.000005886 0 0 8 7 -146.8777647761 -0.0000000010 0.000045772 0.000002951 0 0 9 8 -146.8777647768 -0.0000000008 0.000016968 0.000001799 0 0 10 9 -146.8777647770 -0.0000000001 0.000006264 0.000000760 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777647770 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.38090 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 4.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.1 SECONDS, CPU UTILIZATION IS 76.26% STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.2 SECONDS, CPU UTILIZATION IS 76.30% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000282919 -0.000633551 0.000035611 2 C -0.000956040 0.000521963 0.000133236 3 C -0.000040394 -0.000547367 -0.000328903 4 C -0.000086937 -0.000477790 0.000357033 5 C 0.000252010 -0.000719326 -0.000774623 6 C 0.000263019 0.000191754 0.000940304 7 C -0.000025062 0.000132948 -0.001211698 8 C 0.000448249 0.000672091 -0.001501176 9 C 0.000141373 0.000024870 0.001899306 10 C -0.000113730 0.000538605 -0.001169828 11 O 0.000058634 -0.000066690 -0.000281763 12 C -0.000042858 -0.000193658 -0.000303955 13 O 0.000098898 0.000560071 -0.000109544 14 C -0.000280505 0.000536687 0.000660821 15 C 0.000087949 -0.000525035 0.000911478 16 C 0.000464472 -0.000089535 -0.002460745 17 C 0.000458787 0.000204983 0.001891378 18 C -0.000014392 0.000350211 0.000013553 19 O 0.000255345 0.000517564 0.000710421 20 O 0.000107822 0.000478907 -0.000303030 21 O 0.000159762 -0.000193196 0.000559879 22 O 0.000100156 -0.000329384 -0.000137192 23 H 0.000115476 -0.000265654 0.000339022 24 H -0.000306878 -0.000169768 0.000851187 25 H 0.000185983 -0.000470792 0.000084473 26 H -0.000656941 -0.000024819 -0.000249417 27 H 0.000446268 -0.000021488 -0.000489995 28 H -0.000042837 0.000372687 -0.000115674 29 H -0.000308844 0.000335360 0.000043544 30 H -0.000035566 -0.000450833 0.000029044 31 H -0.000450298 -0.000259813 -0.000022745 $VIB IVIB= 1 IATOM= 2 ICOORD= 3 E= -146.8777647770 -2.829188987E-04-6.335510233E-04 3.561132827E-05-9.560402764E-04 5.219629683E-04 1.332359128E-04-4.039400089E-05-5.473673375E-04-3.289026392E-04-8.693696919E-05 -4.777898492E-04 3.570332255E-04 2.520100382E-04-7.193256358E-04-7.746231208E-04 2.630187636E-04 1.917536933E-04 9.403037574E-04-2.506177522E-05 1.329478101E-04 -1.211697860E-03 4.482487303E-04 6.720913239E-04-1.501176202E-03 1.413731125E-04 2.487019757E-05 1.899305556E-03-1.137303130E-04 5.386047495E-04-1.169828117E-03 5.863382895E-05-6.668952976E-05-2.817633684E-04-4.285831707E-05-1.936575637E-04 -3.039546373E-04 9.889760290E-05 5.600705135E-04-1.095444920E-04-2.805051214E-04 5.366872582E-04 6.608206085E-04 8.794868436E-05-5.250351898E-04 9.114781453E-04 4.644722139E-04-8.953506028E-05-2.460745405E-03 4.587874437E-04 2.049826344E-04 1.891377920E-03-1.439236919E-05 3.502106073E-04 1.355319135E-05 2.553445482E-04 5.175635400E-04 7.104212622E-04 1.078216324E-04 4.789065629E-04-3.030303867E-04 1.597621092E-04-1.931962684E-04 5.598788894E-04 1.001559758E-04-3.293843384E-04 -1.371922994E-04 1.154760580E-04-2.656537485E-04 3.390218952E-04-3.068784724E-04 -1.697680036E-04 8.511868573E-04 1.859833216E-04-4.707922093E-04 8.447259851E-05 -6.569408895E-04-2.481914244E-05-2.494174779E-04 4.462678091E-04-2.148805644E-05 -4.899947615E-04-4.283669327E-05 3.726872014E-04-1.156741028E-04-3.088442485E-04 3.353601385E-04 4.354404231E-05-3.556592457E-05-4.508334689E-04 2.904447563E-05 -4.502976035E-04-2.598127733E-04-2.274479592E-05 -2.572702280E+00-5.100813795E-01 1.010243382E-01 1 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.509853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.2 SECONDS, CPU UTILIZATION IS 76.38% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.2 SECONDS, CPU UTILIZATION IS 76.38% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777099418 -146.8777099418 0.001813856 0.000580818 0 0 2 1 -146.8777221432 -0.0000122014 0.001123901 0.000153306 0 0 3 2 -146.8777243600 -0.0000022168 0.000722655 0.000082074 0 0 4 3 -146.8777246422 -0.0000002822 0.002713951 0.000064370 0 0 5 4 -146.8777252288 -0.0000005866 0.001506465 0.000034265 0 0 6 5 -146.8777254386 -0.0000002098 0.001688347 0.000037024 0 0 7 6 -146.8777256188 -0.0000001802 0.000449408 0.000038949 0 0 8 7 -146.8777256687 -0.0000000499 0.000269989 0.000027867 0 0 9 8 -146.8777256903 -0.0000000216 0.000219166 0.000014751 0 0 10 9 -146.8777257008 -0.0000000104 0.000177467 0.000006865 0 0 11 10 -146.8777257067 -0.0000000059 0.000069154 0.000004741 0 0 12 11 -146.8777257084 -0.0000000017 0.000020399 0.000002309 0 0 13 12 -146.8777257088 -0.0000000004 0.000008805 0.000000854 0 0 14 13 -146.8777257089 -0.0000000001 0.000008110 0.000000516 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777257089 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35639 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.472 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 4.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.3 SECONDS, CPU UTILIZATION IS 76.75% STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.3 SECONDS, CPU UTILIZATION IS 76.79% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000617087 -0.000048377 0.000581929 2 C -0.001082462 0.000136079 -0.001482017 3 C 0.006523402 -0.001835506 0.000211829 4 C -0.003027473 0.001402152 0.000441237 5 C -0.000696302 -0.000961965 -0.000736254 6 C 0.000007831 0.000585860 0.000900260 7 C -0.000064393 -0.000339101 -0.000538932 8 C 0.000515314 0.000610579 -0.001507052 9 C 0.000120356 0.000007783 0.001899537 10 C -0.000130166 0.000568991 -0.001178641 11 O 0.000115329 -0.000053931 -0.000305339 12 C -0.000050266 -0.000200741 -0.000303346 13 O 0.000076452 0.000793461 -0.000164886 14 C -0.000276489 0.000536115 0.000661944 15 C 0.000087014 -0.000527533 0.000911291 16 C 0.000466563 -0.000087570 -0.002461081 17 C 0.000457374 0.000204766 0.001891852 18 C -0.000013253 0.000353362 0.000014034 19 O 0.000241504 0.000530541 0.000712694 20 O 0.000110537 0.000466663 -0.000302402 21 O 0.000158174 -0.000194224 0.000560238 22 O 0.000100443 -0.000329475 -0.000136840 23 H -0.001836642 -0.000939216 0.000304066 24 H -0.000326056 -0.000177165 0.000758073 25 H 0.000185860 -0.000458117 0.000075923 26 H -0.000657043 -0.000024906 -0.000249748 27 H 0.000446120 -0.000021215 -0.000490328 28 H -0.000044968 0.000372784 -0.000116576 29 H -0.000304201 0.000340531 0.000042811 30 H -0.000035208 -0.000450941 0.000028783 31 H -0.000450265 -0.000259685 -0.000023062 $VIB IVIB= 1 IATOM= 3 ICOORD= 1 E= -146.8777257089 -6.170869789E-04-4.837658608E-05 5.819294911E-04-1.082462080E-03 1.360794836E-04 -1.482017187E-03 6.523401950E-03-1.835505701E-03 2.118287957E-04-3.027473109E-03 1.402151591E-03 4.412374742E-04-6.963020541E-04-9.619650684E-04-7.362539939E-04 7.831371808E-06 5.858602203E-04 9.002595780E-04-6.439323826E-05-3.391009721E-04 -5.389320408E-04 5.153144607E-04 6.105794882E-04-1.507051675E-03 1.203555993E-04 7.783020318E-06 1.899537384E-03-1.301658593E-04 5.689914001E-04-1.178640969E-03 1.153294467E-04-5.393060773E-05-3.053391487E-04-5.026640939E-05-2.007413233E-04 -3.033455769E-04 7.645184449E-05 7.934610223E-04-1.648856734E-04-2.764888079E-04 5.361152896E-04 6.619442378E-04 8.701391122E-05-5.275332318E-04 9.112905516E-04 4.665630746E-04-8.757021806E-05-2.461081482E-03 4.573742751E-04 2.047659616E-04 1.891852008E-03-1.325291573E-05 3.533618272E-04 1.403409790E-05 2.415040400E-04 5.305413247E-04 7.126944623E-04 1.105367082E-04 4.666626072E-04-3.024017173E-04 1.581737953E-04-1.942241854E-04 5.602382711E-04 1.004434843E-04-3.294752281E-04 -1.368395764E-04-1.836642333E-03-9.392156049E-04 3.040660608E-04-3.260556618E-04 -1.771646525E-04 7.580731979E-04 1.858604268E-04-4.581169143E-04 7.592348203E-05 -6.570431210E-04-2.490597333E-05-2.497478202E-04 4.461204980E-04-2.121519674E-05 -4.903280986E-04-4.496801611E-05 3.727835809E-04-1.165762079E-04-3.042014021E-04 3.405308078E-04 4.281075390E-05-3.520782721E-05-4.509408399E-04 2.878326585E-05 -4.502650718E-04-2.596853215E-04-2.306194649E-05 -2.585963388E+00-5.077720511E-01 8.859992258E-02 1 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.975780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.3 SECONDS, CPU UTILIZATION IS 76.83% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.3 SECONDS, CPU UTILIZATION IS 76.83% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777141900 -146.8777141900 0.001711545 0.000404940 0 0 2 1 -146.8777288730 -0.0000146830 0.001413971 0.000233895 0 0 3 2 -146.8777316140 -0.0000027409 0.000432638 0.000119463 0 0 4 3 -146.8777318234 -0.0000002095 0.000797640 0.000075722 0 0 5 4 -146.8777320020 -0.0000001786 0.000232713 0.000018322 0 0 6 5 -146.8777320328 -0.0000000308 0.000367466 0.000015122 0 0 7 6 -146.8777320605 -0.0000000277 0.000163140 0.000011440 0 0 8 7 -146.8777320674 -0.0000000069 0.000149710 0.000007100 0 0 9 8 -146.8777320717 -0.0000000043 0.000105833 0.000005477 0 0 10 9 -146.8777320739 -0.0000000022 0.000123865 0.000004096 0 0 11 10 -146.8777320759 -0.0000000020 0.000101087 0.000005130 0 0 12 11 -146.8777320772 -0.0000000013 0.000062451 0.000004318 0 0 13 12 -146.8777320779 -0.0000000007 0.000023646 0.000002122 0 0 14 13 -146.8777320781 -0.0000000002 0.000006870 0.000000608 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777320781 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.36038 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.480 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 4.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 77.15% STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 77.03% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O 0.000124112 -0.001352608 0.000530100 2 C -0.001300087 -0.001842753 -0.001473080 3 C -0.001242143 0.005759411 0.000511178 4 C 0.001358036 -0.002212031 0.000275038 5 C 0.000432536 -0.000542453 -0.000758591 6 C 0.000232564 0.000179752 0.000884480 7 C -0.000218539 -0.000185231 -0.000538217 8 C 0.000438876 0.000594047 -0.001506281 9 C 0.000154685 0.000025790 0.001899235 10 C -0.000101787 0.000537153 -0.001179517 11 O 0.000047712 -0.000046075 -0.000303076 12 C -0.000049848 -0.000194937 -0.000303285 13 O 0.000417046 -0.000148717 -0.000197089 14 C -0.000279669 0.000535779 0.000661957 15 C 0.000090160 -0.000527716 0.000911285 16 C 0.000466359 -0.000087408 -0.002461131 17 C 0.000457703 0.000205937 0.001891881 18 C -0.000015838 0.000353037 0.000014041 19 O 0.000271003 0.000554856 0.000712479 20 O 0.000101572 0.000486796 -0.000302067 21 O 0.000158232 -0.000193368 0.000560264 22 O 0.000097827 -0.000327591 -0.000136830 23 H -0.000514120 -0.000880856 0.000278372 24 H -0.000310575 -0.000158748 0.000761762 25 H 0.000231221 -0.000476767 0.000075277 26 H -0.000656906 -0.000025468 -0.000249760 27 H 0.000446548 -0.000021698 -0.000490334 28 H -0.000041038 0.000372123 -0.000116593 29 H -0.000310575 0.000331662 0.000042784 30 H -0.000035017 -0.000451112 0.000028779 31 H -0.000450054 -0.000260808 -0.000023062 $VIB IVIB= 1 IATOM= 3 ICOORD= 2 E= -146.8777320781 1.241120115E-04-1.352607932E-03 5.300996666E-04-1.300086531E-03-1.842753022E-03 -1.473080229E-03-1.242142846E-03 5.759410656E-03 5.111784260E-04 1.358036195E-03 -2.212031480E-03 2.750376642E-04 4.325364896E-04-5.424525974E-04-7.585912099E-04 2.325642392E-04 1.797519581E-04 8.844801948E-04-2.185392801E-04-1.852308166E-04 -5.382172809E-04 4.388759918E-04 5.940474477E-04-1.506280530E-03 1.546846877E-04 2.579015872E-05 1.899234878E-03-1.017870447E-04 5.371526448E-04-1.179516961E-03 4.771186178E-05-4.607455487E-05-3.030758780E-04-4.984804000E-05-1.949370186E-04 -3.032850406E-04 4.170464281E-04-1.487165340E-04-1.970894688E-04-2.796687854E-04 5.357787046E-04 6.619574156E-04 9.015981965E-05-5.277160006E-04 9.112852299E-04 4.663587603E-04-8.740783964E-05-2.461131317E-03 4.577034357E-04 2.059367753E-04 1.891881044E-03-1.583786441E-05 3.530373214E-04 1.404074338E-05 2.710032725E-04 5.548555414E-04 7.124792420E-04 1.015719553E-04 4.867958303E-04-3.020668111E-04 1.582318587E-04-1.933684753E-04 5.602644129E-04 9.782683498E-05-3.275905772E-04 -1.368301245E-04-5.141195966E-04-8.808556159E-04 2.783719642E-04-3.105747982E-04 -1.587479198E-04 7.617621947E-04 2.312207247E-04-4.767666220E-04 7.527738430E-05 -6.569057926E-04-2.546760355E-05-2.497596609E-04 4.465484139E-04-2.169758732E-05 -4.903337596E-04-4.103754465E-05 3.721229196E-04-1.165930566E-04-3.105747039E-04 3.316623153E-04 4.278364055E-05-3.501657511E-05-4.511119834E-04 2.877896263E-05 -4.500535776E-04-2.608080933E-04-2.306173537E-05 -2.569900826E+00-5.294350071E-01 8.863419491E-02 1 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.087188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 77.07% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 77.22% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777330734 -146.8777330734 0.002267213 0.000477044 0 0 2 1 -146.8777445398 -0.0000114664 0.001738782 0.000249790 0 0 3 2 -146.8777477208 -0.0000031810 0.000294958 0.000046541 0 0 4 3 -146.8777478622 -0.0000001413 0.000258951 0.000033099 0 0 5 4 -146.8777479177 -0.0000000555 0.000062737 0.000020260 0 0 6 5 -146.8777479248 -0.0000000070 0.000127835 0.000014490 0 0 7 6 -146.8777479324 -0.0000000076 0.000050618 0.000004629 0 0 8 7 -146.8777479339 -0.0000000015 0.000035165 0.000003149 0 0 9 8 -146.8777479346 -0.0000000007 0.000010420 0.000001495 0 0 10 9 -146.8777479347 -0.0000000001 0.000007250 0.000000573 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777479347 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.37034 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.5 SECONDS, CPU UTILIZATION IS 77.31% STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.5 SECONDS, CPU UTILIZATION IS 77.35% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000412668 -0.000546091 0.000734967 2 C -0.000817256 0.000362991 -0.002191955 3 C -0.000212961 -0.000420408 0.001638570 4 C 0.000000252 -0.000533716 -0.000265138 5 C 0.000281991 -0.000715579 -0.000680789 6 C 0.000244915 0.000191684 0.000870354 7 C -0.000016540 0.000129291 -0.000390064 8 C 0.000447677 0.000672429 -0.001498656 9 C 0.000141506 0.000025039 0.001897225 10 C -0.000115170 0.000538561 -0.001179889 11 O 0.000060181 -0.000064161 -0.000300753 12 C -0.000042840 -0.000193540 -0.000303097 13 O 0.000106449 0.000535737 -0.000058616 14 C -0.000280581 0.000536707 0.000662547 15 C 0.000087904 -0.000524851 0.000911091 16 C 0.000464294 -0.000089681 -0.002461438 17 C 0.000458889 0.000205026 0.001892245 18 C -0.000014360 0.000350150 0.000014440 19 O 0.000256159 0.000517535 0.000715480 20 O 0.000108255 0.000478823 -0.000300951 21 O 0.000159965 -0.000193127 0.000560622 22 O 0.000100262 -0.000329471 -0.000136383 23 H 0.000154007 -0.000251680 -0.000120120 24 H -0.000297973 -0.000162762 0.000753466 25 H 0.000186214 -0.000470017 0.000048393 26 H -0.000656972 -0.000024845 -0.000250196 27 H 0.000446269 -0.000021532 -0.000490599 28 H -0.000042926 0.000372672 -0.000117181 29 H -0.000308998 0.000335415 0.000041325 30 H -0.000035629 -0.000450814 0.000028529 31 H -0.000450316 -0.000259782 -0.000023428 $VIB IVIB= 1 IATOM= 3 ICOORD= 3 E= -146.8777479347 -4.126675080E-04-5.460910350E-04 7.349673153E-04-8.172562293E-04 3.629906669E-04 -2.191955125E-03-2.129613362E-04-4.204084235E-04 1.638569549E-03 2.524730537E-07 -5.337158201E-04-2.651376234E-04 2.819908123E-04-7.155794582E-04-6.807887064E-04 2.449150578E-04 1.916836097E-04 8.703538216E-04-1.654008866E-05 1.292909989E-04 -3.900643782E-04 4.476769385E-04 6.724286441E-04-1.498656158E-03 1.415063092E-04 2.503906429E-05 1.897225210E-03-1.151697724E-04 5.385613289E-04-1.179889022E-03 6.018144316E-05-6.416060508E-05-3.007525676E-04-4.283954775E-05-1.935403833E-04 -3.030965057E-04 1.064490990E-04 5.357367101E-04-5.861564362E-05-2.805813269E-04 5.367065638E-04 6.625466569E-04 8.790404856E-05-5.248512250E-04 9.110909225E-04 4.642935037E-04-8.968096318E-05-2.461437929E-03 4.588892106E-04 2.050264162E-04 1.892244573E-03-1.435974151E-05 3.501503890E-04 1.444019646E-05 2.561587797E-04 5.175346536E-04 7.154801148E-04 1.082554408E-04 4.788227677E-04-3.009514327E-04 1.599648778E-04-1.931272795E-04 5.606216950E-04 1.002615173E-04-3.294705009E-04 -1.363829321E-04 1.540071797E-04-2.516801422E-04-1.201204890E-04-2.979734631E-04 -1.627617926E-04 7.534662785E-04 1.862143898E-04-4.700174745E-04 4.839322823E-05 -6.569716063E-04-2.484486037E-05-2.501962837E-04 4.462693643E-04-2.153225952E-05 -4.905988750E-04-4.292617296E-05 3.726715641E-04-1.171813465E-04-3.089982360E-04 3.354149248E-04 4.132452737E-05-3.562928055E-05-4.508138045E-04 2.852898655E-05 -4.503161356E-04-2.597822745E-04-2.342805796E-05 -2.572934723E+00-5.102208109E-01 6.861282505E-02 1 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.410048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.5 SECONDS, CPU UTILIZATION IS 77.23% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.5 SECONDS, CPU UTILIZATION IS 77.23% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776973114 -146.8776973114 0.002010611 0.000507148 0 0 2 1 -146.8777178413 -0.0000205299 0.002075571 0.000240279 0 0 3 2 -146.8777226689 -0.0000048276 0.001299313 0.000152051 0 0 4 3 -146.8777235612 -0.0000008923 0.003607494 0.000108113 0 0 5 4 -146.8777249370 -0.0000013759 0.002136674 0.000051422 0 0 6 5 -146.8777254663 -0.0000005292 0.002818906 0.000074803 0 0 7 6 -146.8777260059 -0.0000005396 0.001257047 0.000079072 0 0 8 7 -146.8777262209 -0.0000002150 0.000593680 0.000054743 0 0 9 8 -146.8777263181 -0.0000000971 0.000399827 0.000025861 0 0 10 9 -146.8777263581 -0.0000000400 0.000319710 0.000015256 0 0 11 10 -146.8777263811 -0.0000000230 0.000158423 0.000009380 0 0 12 11 -146.8777263894 -0.0000000083 0.000061159 0.000004218 0 0 13 12 -146.8777263916 -0.0000000022 0.000023028 0.000002118 0 0 14 13 -146.8777263921 -0.0000000006 0.000015882 0.000001247 0 0 15 14 -146.8777263923 -0.0000000002 0.000011481 0.000000696 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-PM6 ENERGY IS -146.8777263923 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.35682 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.487 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 5.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 76.82% STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 76.85% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000136802 -0.000674301 0.000552025 2 C -0.001374553 0.000593648 -0.001450382 3 C -0.002817881 0.000902491 0.000487907 4 C 0.006424243 -0.001135352 0.000192539 5 C -0.001589642 -0.000829072 -0.000724552 6 C 0.000468830 -0.000870896 0.000853925 7 C -0.000189200 0.000392847 -0.000526698 8 C -0.000096985 0.000806793 -0.001497440 9 C 0.000149332 0.000060111 0.001897763 10 C -0.000098545 0.000497168 -0.001180707 11 O -0.000003021 -0.000059675 -0.000298900 12 C -0.000031185 -0.000179902 -0.000303172 13 O -0.000526406 0.000874697 -0.000153867 14 C -0.000286798 0.000537503 0.000661938 15 C 0.000090580 -0.000524928 0.000911258 16 C 0.000464768 -0.000088301 -0.002461004 17 C 0.000460049 0.000203712 0.001891804 18 C -0.000016000 0.000344777 0.000014037 19 O 0.000272777 0.000453729 0.000712390 20 O 0.000094772 0.000499488 -0.000301749 21 O 0.000157103 -0.000193915 0.000560219 22 O 0.000096991 -0.000327470 -0.000136845 23 H -0.000265300 -0.000080074 0.000276117 24 H -0.000299978 -0.000139229 0.000765873 25 H 0.000103097 -0.001003925 0.000065684 26 H -0.000656120 -0.000024687 -0.000249763 27 H 0.000446402 -0.000020832 -0.000490322 28 H -0.000039554 0.000373224 -0.000116579 29 H -0.000316793 0.000324290 0.000042766 30 H -0.000034434 -0.000451052 0.000028791 31 H -0.000449746 -0.000260867 -0.000023055 $VIB IVIB= 1 IATOM= 4 ICOORD= 1 E= -146.8777263923 -1.368023475E-04-6.743008431E-04 5.520250051E-04-1.374552506E-03 5.936482071E-04 -1.450381951E-03-2.817880736E-03 9.024913574E-04 4.879074958E-04 6.424243281E-03 -1.135352379E-03 1.925394323E-04-1.589641533E-03-8.290719110E-04-7.245521032E-04 4.688300150E-04-8.708961355E-04 8.539250834E-04-1.892004772E-04 3.928468196E-04 -5.266980958E-04-9.698545987E-05 8.067930570E-04-1.497439824E-03 1.493324399E-04 6.011090374E-05 1.897763447E-03-9.854541642E-05 4.971684597E-04-1.180707311E-03 -3.021321521E-06-5.967483093E-05-2.989004408E-04-3.118531263E-05-1.799019717E-04 -3.031717127E-04-5.264057879E-04 8.746974881E-04-1.538674895E-04-2.867976744E-04 5.375025024E-04 6.619384382E-04 9.057986500E-05-5.249284949E-04 9.112582841E-04 4.647678117E-04-8.830106654E-05-2.461003631E-03 4.600492928E-04 2.037119701E-04 1.891803684E-03-1.599983882E-05 3.447772736E-04 1.403690212E-05 2.727765072E-04 4.537292117E-04 7.123897182E-04 9.477150707E-05 4.994875946E-04-3.017494068E-04 1.571034827E-04-1.939149175E-04 5.602188233E-04 9.699098246E-05-3.274702910E-04 -1.368452961E-04-2.652998633E-04-8.007447509E-05 2.761166075E-04-2.999782419E-04 -1.392290777E-04 7.658726866E-04 1.030965384E-04-1.003924738E-03 6.568419757E-05 -6.561203103E-04-2.468700631E-05-2.497632835E-04 4.464017126E-04-2.083222777E-05 -4.903218806E-04-3.955421289E-05 3.732244128E-04-1.165790958E-04-3.167933056E-04 3.242900972E-04 4.276560338E-05-3.443350241E-05-4.510520464E-04 2.879085981E-05 -4.497455884E-04-2.608669423E-04-2.305474630E-05 -2.562462711E+00-5.106844174E-01 8.881513057E-02 1 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.463948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.8 SECONDS, CPU UTILIZATION IS 76.89% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.8 SECONDS, CPU UTILIZATION IS 76.89% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776995443 -146.8776995443 0.002380357 0.000591467 0 0 2 1 -146.8777241446 -0.0000246003 0.001052880 0.000152454 0 0 3 2 -146.8777269104 -0.0000027658 0.000299311 0.000056051 0 0 4 3 -146.8777270453 -0.0000001350 0.000454639 0.000033561 0 0 5 4 -146.8777271191 -0.0000000738 0.000337388 0.000020437 0 0 6 5 -146.8777271440 -0.0000000249 0.000672482 0.000012567 0 0 7 6 -146.8777271763 -0.0000000323 0.000413153 0.000012478 0 0 8 7 -146.8777271907 -0.0000000144 0.000275406 0.000012066 0 0 9 8 -146.8777271992 -0.0000000085 0.000114787 0.000009088 0 0 10 9 -146.8777272031 -0.0000000039 0.000074821 0.000005524 0 0 11 10 -146.8777272055 -0.0000000024 0.000053137 0.000003651 0 0 12 11 -146.8777272065 -0.0000000010 0.000030585 0.000002078 0 0 13 12 -146.8777272069 -0.0000000003 0.000014911 0.000001193 0 0 14 13 -146.8777272070 -0.0000000001 0.000008733 0.000000616 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777272070 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35733 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.476 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.8 SECONDS, CPU UTILIZATION IS 77.05% STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.8 SECONDS, CPU UTILIZATION IS 77.08% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000503126 -0.000490509 0.000566083 2 C -0.000471713 -0.000277825 -0.001489326 3 C 0.001813606 -0.002309050 0.000321575 4 C -0.000875636 0.006620806 0.000476012 5 C -0.000564504 -0.001671708 -0.000741308 6 C -0.000204336 -0.000048371 0.000889554 7 C 0.000039374 0.000076758 -0.000536472 8 C 0.000553683 0.000957614 -0.001506174 9 C 0.000126051 -0.000006826 0.001898532 10 C -0.000149817 0.000563147 -0.001179007 11 O 0.000128541 -0.000101778 -0.000305490 12 C -0.000036137 -0.000196356 -0.000303350 13 O -0.000029774 -0.002647733 -0.000228445 14 C -0.000280203 0.000538120 0.000661938 15 C 0.000083729 -0.000518957 0.000911314 16 C 0.000459805 -0.000095221 -0.002461133 17 C 0.000460572 0.000205429 0.001891839 18 C -0.000012368 0.000348348 0.000013998 19 O 0.000227350 0.000403572 0.000713032 20 O 0.000133849 0.000459313 -0.000302052 21 O 0.000165703 -0.000191325 0.000560288 22 O 0.000105937 -0.000333472 -0.000136854 23 H 0.000171978 -0.000178258 0.000260795 24 H -0.000297447 -0.000175858 0.000760089 25 H 0.000009212 -0.000895475 0.000072636 26 H -0.000658058 -0.000024699 -0.000249746 27 H 0.000446009 -0.000022164 -0.000490310 28 H -0.000045911 0.000372522 -0.000116539 29 H -0.000307452 0.000347745 0.000042779 30 H -0.000037676 -0.000450160 0.000028799 31 H -0.000451240 -0.000257630 -0.000023056 $VIB IVIB= 1 IATOM= 4 ICOORD= 2 E= -146.8777272070 -5.031262674E-04-4.905094464E-04 5.660834160E-04-4.717132378E-04-2.778245182E-04 -1.489325762E-03 1.813606285E-03-2.309049829E-03 3.215748705E-04-8.756361279E-04 6.620805887E-03 4.760118968E-04-5.645036945E-04-1.671707863E-03-7.413081263E-04 -2.043359888E-04-4.837102428E-05 8.895544526E-04 3.937395668E-05 7.675821097E-05 -5.364718757E-04 5.536828310E-04 9.576142862E-04-1.506174473E-03 1.260505792E-04 -6.826451869E-06 1.898532027E-03-1.498170772E-04 5.631467351E-04-1.179006610E-03 1.285406740E-04-1.017776000E-04-3.054898801E-04-3.613721435E-05-1.963563445E-04 -3.033503538E-04-2.977386284E-05-2.647732584E-03-2.284449310E-04-2.802025323E-04 5.381199900E-04 6.619383958E-04 8.372934940E-05-5.189565574E-04 9.113139920E-04 4.598053817E-04-9.522089899E-05-2.461133079E-03 4.605720165E-04 2.054293751E-04 1.891838589E-03-1.236802807E-05 3.483479001E-04 1.399800896E-05 2.273502468E-04 4.035718881E-04 7.130316955E-04 1.338485255E-04 4.593130228E-04-3.020519590E-04 1.657025602E-04-1.913250921E-04 5.602884849E-04 1.059365313E-04-3.334716029E-04 -1.368544233E-04 1.719780333E-04-1.782577909E-04 2.607951004E-04-2.974469772E-04 -1.758582472E-04 7.600886412E-04 9.211871610E-06-8.954747012E-04 7.263558102E-05 -6.580575216E-04-2.469942111E-05-2.497457121E-04 4.460092465E-04-2.216386702E-05 -4.903104780E-04-4.591124455E-05 3.725219349E-04-1.165393838E-04-3.074522037E-04 3.477450078E-04 4.277909288E-05-3.767631499E-05-4.501599396E-04 2.879918795E-05 -4.512397958E-04-2.576304589E-04-2.305638448E-05 -2.575133519E+00-4.923973453E-01 8.864078644E-02 1 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 0.001036 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.9 SECONDS, CPU UTILIZATION IS 77.11% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.9 SECONDS, CPU UTILIZATION IS 77.11% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777239127 -146.8777239127 0.002500839 0.000990145 0 0 2 1 -146.8777430020 -0.0000190892 0.002009797 0.000251894 0 0 3 2 -146.8777477638 -0.0000047618 0.000305846 0.000099652 0 0 4 3 -146.8777479544 -0.0000001906 0.000233736 0.000047214 0 0 5 4 -146.8777480103 -0.0000000559 0.000032351 0.000005885 0 0 6 5 -146.8777480127 -0.0000000024 0.000034719 0.000003493 0 0 7 6 -146.8777480137 -0.0000000010 0.000023512 0.000001519 0 0 8 7 -146.8777480140 -0.0000000002 0.000057015 0.000001270 0 0 9 8 -146.8777480143 -0.0000000004 0.000036367 0.000001005 0 0 10 9 -146.8777480145 -0.0000000002 0.000031384 0.000000740 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777480145 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.37039 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.9 SECONDS, CPU UTILIZATION IS 77.20% STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.9 SECONDS, CPU UTILIZATION IS 77.38% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000436552 -0.000515672 0.000583383 2 C -0.000786313 0.000352773 -0.001449563 3 C 0.000069120 -0.000597904 -0.000206370 4 C -0.000253033 -0.000317888 0.001679514 5 C 0.000273877 -0.000719954 -0.001381492 6 C 0.000232462 0.000212915 0.000919520 7 C -0.000012408 0.000122919 -0.000543088 8 C 0.000456966 0.000674619 -0.001431810 9 C 0.000140520 0.000023865 0.001917419 10 C -0.000115799 0.000540208 -0.001176289 11 O 0.000063118 -0.000066811 -0.000262558 12 C -0.000042742 -0.000193892 -0.000305099 13 O 0.000103907 0.000483623 -0.000527805 14 C -0.000280461 0.000536698 0.000661120 15 C 0.000087784 -0.000524714 0.000911610 16 C 0.000464168 -0.000089866 -0.002460776 17 C 0.000458910 0.000205087 0.001891503 18 C -0.000014328 0.000350194 0.000013723 19 O 0.000254483 0.000516421 0.000700758 20 O 0.000108572 0.000478224 -0.000311898 21 O 0.000160196 -0.000193037 0.000559906 22 O 0.000100439 -0.000329584 -0.000137325 23 H 0.000130470 -0.000273621 0.000331690 24 H -0.000298613 -0.000164286 0.000765960 25 H 0.000183850 -0.000461833 0.000059935 26 H -0.000656997 -0.000024805 -0.000249243 27 H 0.000446264 -0.000021568 -0.000490086 28 H -0.000043016 0.000372637 -0.000115990 29 H -0.000308777 0.000335760 0.000046961 30 H -0.000035716 -0.000450795 0.000029041 31 H -0.000450349 -0.000259713 -0.000022649 $VIB IVIB= 1 IATOM= 4 ICOORD= 3 E= -146.8777480145 -4.365524247E-04-5.156722542E-04 5.833831129E-04-7.863130766E-04 3.527725647E-04 -1.449563268E-03 6.911965681E-05-5.979036323E-04-2.063697277E-04-2.530331407E-04 -3.178876562E-04 1.679513581E-03 2.738767890E-04-7.199541344E-04-1.381492162E-03 2.324617032E-04 2.129149615E-04 9.195196392E-04-1.240750660E-05 1.229193985E-04 -5.430883135E-04 4.569662301E-04 6.746191134E-04-1.431810320E-03 1.405197920E-04 2.386523532E-05 1.917418697E-03-1.157993935E-04 5.402078746E-04-1.176289500E-03 6.311804615E-05-6.681143250E-05-2.625582006E-04-4.274241502E-05-1.938921532E-04 -3.050991116E-04 1.039067486E-04 4.836225821E-04-5.278045688E-04-2.804605763E-04 5.366979843E-04 6.611199732E-04 8.778382956E-05-5.247139353E-04 9.116100909E-04 4.641682022E-04-8.986552330E-05-2.460776418E-03 4.589099038E-04 2.050873272E-04 1.891502506E-03-1.432803083E-05 3.501942119E-04 1.372319978E-05 2.544827102E-04 5.164211510E-04 7.007578495E-04 1.085717171E-04 4.782240377E-04-3.118983848E-04 1.601957711E-04-1.930369921E-04 5.599062919E-04 1.004390012E-04-3.295844874E-04 -1.373245096E-04 1.304704715E-04-2.736214431E-04 3.316901864E-04-2.986134194E-04 -1.642861861E-04 7.659599258E-04 1.838503470E-04-4.618326980E-04 5.993457447E-05 -6.569971436E-04-2.480497429E-05-2.492430390E-04 4.462640767E-04-2.156830507E-05 -4.900856463E-04-4.301565753E-05 3.726372978E-04-1.159903525E-04-3.087774140E-04 3.357597371E-04 4.696135116E-05-3.571589077E-05-4.507949273E-04 2.904111048E-05 -4.503489068E-04-2.597127424E-04-2.264856721E-05 -2.572600164E+00-5.100943390E-01 1.065674369E-01 1 ATOM 5 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.862780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.9 SECONDS, CPU UTILIZATION IS 77.41% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.9 SECONDS, CPU UTILIZATION IS 77.41% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777042885 -146.8777042885 0.001572394 0.000439778 0 0 2 1 -146.8777205405 -0.0000162519 0.001537561 0.000139813 0 0 3 2 -146.8777238112 -0.0000032707 0.000686783 0.000110938 0 0 4 3 -146.8777241879 -0.0000003768 0.001772634 0.000088228 0 0 5 4 -146.8777247585 -0.0000005705 0.001109056 0.000049163 0 0 6 5 -146.8777249812 -0.0000002227 0.001939777 0.000057992 0 0 7 6 -146.8777252612 -0.0000002800 0.000953854 0.000044294 0 0 8 7 -146.8777253649 -0.0000001037 0.000386613 0.000020357 0 0 9 8 -146.8777254030 -0.0000000382 0.000114765 0.000007471 0 0 10 9 -146.8777254127 -0.0000000097 0.000085918 0.000005803 0 0 11 10 -146.8777254166 -0.0000000039 0.000052726 0.000004371 0 0 12 11 -146.8777254180 -0.0000000014 0.000036407 0.000002232 0 0 13 12 -146.8777254184 -0.0000000005 0.000014292 0.000000938 0 0 14 13 -146.8777254186 -0.0000000002 0.000010063 0.000000727 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-PM6 ENERGY IS -146.8777254186 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35621 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.472 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.13 TOTAL CPU TIME = 5.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.1 SECONDS, CPU UTILIZATION IS 77.72% STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.1 SECONDS, CPU UTILIZATION IS 77.75% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000580985 -0.000497420 0.000568405 2 C -0.000432774 0.000601952 -0.001472302 3 C -0.000973845 -0.000368444 0.000422619 4 C -0.001924081 -0.001249091 0.000349154 5 C 0.006281064 -0.001093525 -0.000820930 6 C -0.000835778 0.000643795 0.000909706 7 C 0.000198444 0.000048043 -0.000535566 8 C -0.001317448 0.001413970 -0.001495394 9 C -0.000358913 0.000062792 0.001901024 10 C -0.000181570 0.000572322 -0.001178227 11 O 0.000058764 -0.000379552 -0.000311010 12 C -0.000059877 -0.000223199 -0.000303333 13 O -0.000086543 0.000076235 -0.000176671 14 C -0.000267244 0.000534392 0.000661964 15 C 0.000085520 -0.000531259 0.000911299 16 C 0.000470101 -0.000085329 -0.002461100 17 C 0.000454226 0.000205367 0.001891837 18 C -0.000012268 0.000359855 0.000013990 19 O 0.000172612 0.000977395 0.000714904 20 O 0.000096857 0.000407024 -0.000304066 21 O 0.000157086 -0.000195448 0.000560205 22 O 0.000102474 -0.000330693 -0.000136873 23 H 0.000079257 -0.000280803 0.000263960 24 H -0.000321826 -0.000186092 0.000757245 25 H 0.000224944 -0.000454583 0.000076695 26 H -0.000657238 -0.000023721 -0.000249688 27 H 0.000445733 -0.000020962 -0.000490302 28 H -0.000049547 0.000373337 -0.000116499 29 H -0.000281422 0.000353355 0.000043179 30 H -0.000035297 -0.000450967 0.000028806 31 H -0.000450428 -0.000258744 -0.000023032 $VIB IVIB= 1 IATOM= 5 ICOORD= 1 E= -146.8777254186 -5.809850605E-04-4.974204477E-04 5.684050727E-04-4.327742595E-04 6.019520788E-04 -1.472302157E-03-9.738451699E-04-3.684444685E-04 4.226189911E-04-1.924080705E-03 -1.249091176E-03 3.491540009E-04 6.281064298E-03-1.093524984E-03-8.209300041E-04 -8.357781105E-04 6.437948680E-04 9.097063788E-04 1.984436997E-04 4.804309758E-05 -5.355655268E-04-1.317447616E-03 1.413970064E-03-1.495394044E-03-3.589128528E-04 6.279184705E-05 1.901023748E-03-1.815698748E-04 5.723218522E-04-1.178226811E-03 5.876381425E-05-3.795518902E-04-3.110103894E-04-5.987655350E-05-2.231985918E-04 -3.033330000E-04-8.654311469E-05 7.623537074E-05-1.766709373E-04-2.672440732E-04 5.343915220E-04 6.619639245E-04 8.552026212E-05-5.312588446E-04 9.112990188E-04 4.701010456E-04-8.532914668E-05-2.461099783E-03 4.542258364E-04 2.053670178E-04 1.891836819E-03-1.226836317E-05 3.598550595E-04 1.399043680E-05 1.726115436E-04 9.773948102E-04 7.149038789E-04 9.685715313E-05 4.070243438E-04-3.040659985E-04 1.570863111E-04-1.954479564E-04 5.602049726E-04 1.024744238E-04-3.306932500E-04 -1.368729862E-04 7.925710201E-05-2.808026900E-04 2.639598038E-04-3.218259579E-04 -1.860920865E-04 7.572453309E-04 2.249439296E-04-4.545834574E-04 7.669548980E-05 -6.572376797E-04-2.372115347E-05-2.496881841E-04 4.457332869E-04-2.096242410E-05 -4.903020735E-04-4.954691397E-05 3.733365230E-04-1.164991891E-04-2.814215845E-04 3.533548723E-04 4.317869952E-05-3.529685712E-05-4.509669245E-04 2.880630830E-05 -4.504279603E-04-2.587438353E-04-2.303179074E-05 -2.583878562E+00-5.068645131E-01 8.867953984E-02 1 ATOM 5 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.425819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.1 SECONDS, CPU UTILIZATION IS 77.78% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.1 SECONDS, CPU UTILIZATION IS 77.78% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777097250 -146.8777097250 0.001694272 0.000448301 0 0 2 1 -146.8777261776 -0.0000164526 0.001747722 0.000215720 0 0 3 2 -146.8777297326 -0.0000035550 0.000877648 0.000105756 0 0 4 3 -146.8777302873 -0.0000005547 0.002167851 0.000086554 0 0 5 4 -146.8777310979 -0.0000008106 0.000851861 0.000063558 0 0 6 5 -146.8777313432 -0.0000002453 0.001334170 0.000053370 0 0 7 6 -146.8777315925 -0.0000002493 0.000872545 0.000049814 0 0 8 7 -146.8777316999 -0.0000001074 0.000687286 0.000029641 0 0 9 8 -146.8777317607 -0.0000000609 0.000397026 0.000022606 0 0 10 9 -146.8777317875 -0.0000000268 0.000284715 0.000015349 0 0 11 10 -146.8777318019 -0.0000000144 0.000143331 0.000008211 0 0 12 11 -146.8777318072 -0.0000000053 0.000051724 0.000003688 0 0 13 12 -146.8777318087 -0.0000000015 0.000018888 0.000002431 0 0 14 13 -146.8777318091 -0.0000000004 0.000009995 0.000001449 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-PM6 ENERGY IS -146.8777318091 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.36022 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.471 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 5.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.2 SECONDS, CPU UTILIZATION IS 78.06% STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.2 SECONDS, CPU UTILIZATION IS 77.95% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000519368 -0.000549691 0.000565229 2 C -0.000494398 0.000637755 -0.001468132 3 C -0.000274950 -0.000362171 0.000400983 4 C -0.000234993 -0.001410610 0.000332696 5 C -0.000058477 0.006003340 -0.000688664 6 C -0.000649696 -0.002388612 0.000872846 7 C 0.000708770 -0.000869129 -0.000570365 8 C 0.001412108 -0.000411035 -0.001510954 9 C 0.000172075 0.000015660 0.001898922 10 C -0.000144227 0.000622459 -0.001178129 11 O -0.000164184 -0.000432916 -0.000308305 12 C -0.000057577 -0.000211706 -0.000303364 13 O -0.000365991 0.000118850 -0.000169752 14 C -0.000272394 0.000534118 0.000661931 15 C 0.000087655 -0.000528134 0.000911328 16 C 0.000465722 -0.000089214 -0.002461272 17 C 0.000456620 0.000206796 0.001891905 18 C -0.000014811 0.000357579 0.000014011 19 O 0.000657754 -0.000132036 0.000709301 20 O 0.000058894 0.000508855 -0.000302615 21 O 0.000162297 -0.000192107 0.000560309 22 O 0.000100563 -0.000329929 -0.000136849 23 H 0.000098002 -0.000308722 0.000260786 24 H -0.000286934 -0.000196322 0.000753235 25 H 0.000226852 -0.000526659 0.000073215 26 H -0.000656511 -0.000023359 -0.000249743 27 H 0.000446143 -0.000021931 -0.000490316 28 H -0.000044504 0.000372711 -0.000116536 29 H -0.000327251 0.000316244 0.000042548 30 H -0.000036651 -0.000450635 0.000028794 31 H -0.000450538 -0.000259449 -0.000023047 $VIB IVIB= 1 IATOM= 5 ICOORD= 2 E= -146.8777318091 -5.193684114E-04-5.496909982E-04 5.652291347E-04-4.943976661E-04 6.377545880E-04 -1.468131984E-03-2.749504306E-04-3.621710315E-04 4.009830047E-04-2.349927359E-04 -1.410610278E-03 3.326959519E-04-5.847729249E-05 6.003340170E-03-6.886637856E-04 -6.496957922E-04-2.388612356E-03 8.728456854E-04 7.087700020E-04-8.691287317E-04 -5.703645367E-04 1.412107641E-03-4.110352282E-04-1.510954448E-03 1.720754283E-04 1.566043703E-05 1.898922073E-03-1.442273337E-04 6.224590615E-04-1.178129266E-03 -1.641844919E-04-4.329158940E-04-3.083045711E-04-5.757701456E-05-2.117059597E-04 -3.033636634E-04-3.659909947E-04 1.188498255E-04-1.697515252E-04-2.723935042E-04 5.341176367E-04 6.619314944E-04 8.765497372E-05-5.281338988E-04 9.113282164E-04 4.657222923E-04-8.921360010E-05-2.461272252E-03 4.566200109E-04 2.067964351E-04 1.891905429E-03-1.481090803E-05 3.575789898E-04 1.401090022E-05 6.577544529E-04 -1.320355976E-04 7.093012106E-04 5.889430390E-05 5.088545338E-04-3.026146545E-04 1.622967669E-04-1.921071244E-04 5.603086212E-04 1.005628095E-04-3.299285248E-04 -1.368489055E-04 9.800210651E-05-3.087221936E-04 2.607861221E-04-2.869336609E-04 -1.963220716E-04 7.532351123E-04 2.268520560E-04-5.266591463E-04 7.321533638E-05 -6.565110711E-04-2.335917219E-05-2.497427771E-04 4.461427500E-04-2.193119852E-05 -4.903158485E-04-4.450425637E-05 3.727110477E-04-1.165357573E-04-3.272514243E-04 3.162435910E-04 4.254804750E-05-3.665076487E-05-4.506345672E-04 2.879445244E-05 -4.505378409E-04-2.594487428E-04-2.304681897E-05 -2.570909174E+00-5.228218801E-01 8.876848810E-02 1 ATOM 5 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.038696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.2 SECONDS, CPU UTILIZATION IS 78.12% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.2 SECONDS, CPU UTILIZATION IS 78.12% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777427183 -146.8777427183 0.001899502 0.000351370 0 0 2 1 -146.8777556160 -0.0000128977 0.001662341 0.000151355 0 0 3 2 -146.8777591376 -0.0000035216 0.000314086 0.000042230 0 0 4 3 -146.8777592933 -0.0000001557 0.000263793 0.000020456 0 0 5 4 -146.8777593426 -0.0000000493 0.000034969 0.000005895 0 0 6 5 -146.8777593448 -0.0000000021 0.000036585 0.000003663 0 0 7 6 -146.8777593457 -0.0000000010 0.000013342 0.000001333 0 0 8 7 -146.8777593459 -0.0000000002 0.000016523 0.000000981 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777593459 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.37750 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 5.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.5 SECONDS, CPU UTILIZATION IS 76.27% STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.5 SECONDS, CPU UTILIZATION IS 76.43% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000428405 -0.000521620 0.000564504 2 C -0.000803236 0.000377183 -0.001489114 3 C -0.000009827 -0.000542805 0.000467868 4 C -0.000079722 -0.000445334 -0.000289220 5 C 0.000190046 -0.000654812 0.000505189 6 C 0.000226616 0.000163185 0.000340460 7 C 0.000000363 0.000104465 -0.000484040 8 C 0.000466541 0.000664181 -0.002178165 9 C 0.000140394 0.000024990 0.001982298 10 C -0.000116101 0.000538538 -0.001171182 11 O 0.000063901 -0.000061832 -0.000236268 12 C -0.000042950 -0.000193640 -0.000309550 13 O 0.000092234 0.000559806 -0.000125412 14 C -0.000280518 0.000536698 0.000662776 15 C 0.000087786 -0.000524841 0.000911405 16 C 0.000464234 -0.000089697 -0.002461387 17 C 0.000458922 0.000204980 0.001892780 18 C -0.000014302 0.000350147 0.000013962 19 O 0.000257974 0.000511094 0.000862180 20 O 0.000108027 0.000478436 -0.000277686 21 O 0.000159996 -0.000193140 0.000560562 22 O 0.000100346 -0.000329507 -0.000136236 23 H 0.000117264 -0.000270347 0.000313709 24 H -0.000297728 -0.000165189 0.000788939 25 H 0.000187043 -0.000472064 0.000105235 26 H -0.000656976 -0.000024824 -0.000250677 27 H 0.000446259 -0.000021534 -0.000490589 28 H -0.000043034 0.000372649 -0.000117272 29 H -0.000309184 0.000335399 0.000040028 30 H -0.000035639 -0.000450810 0.000028490 31 H -0.000450323 -0.000259756 -0.000023586 $VIB IVIB= 1 IATOM= 5 ICOORD= 3 E= -146.8777593459 -4.284047712E-04-5.216200820E-04 5.645041935E-04-8.032360375E-04 3.771829691E-04 -1.489114213E-03-9.827497031E-06-5.428048179E-04 4.678684664E-04-7.972186396E-05 -4.453335795E-04-2.892204393E-04 1.900455284E-04-6.548122943E-04 5.051887697E-04 2.266160756E-04 1.631851036E-04 3.404604606E-04 3.629179779E-07 1.044651216E-04 -4.840398571E-04 4.665413000E-04 6.641813897E-04-2.178164526E-03 1.403940181E-04 2.499017164E-05 1.982297701E-03-1.161011895E-04 5.385376774E-04-1.171182190E-03 6.390078615E-05-6.183222998E-05-2.362676938E-04-4.295010322E-05-1.936395352E-04 -3.095503650E-04 9.223360009E-05 5.598058637E-04-1.254119278E-04-2.805179892E-04 5.366979128E-04 6.627759848E-04 8.778629869E-05-5.248406749E-04 9.114047571E-04 4.642336564E-04-8.969659233E-05-2.461386674E-03 4.589219846E-04 2.049798003E-04 1.892779992E-03-1.430210390E-05 3.501468135E-04 1.396235804E-05 2.579736162E-04 5.110941016E-04 8.621796100E-04 1.080270950E-04 4.784359254E-04-2.776862322E-04 1.599956036E-04-1.931401924E-04 5.605617864E-04 1.003462174E-04-3.295068524E-04 -1.362357980E-04 1.172643133E-04-2.703470255E-04 3.137087460E-04-2.977280603E-04 -1.651894617E-04 7.889386286E-04 1.870432744E-04-4.720638480E-04 1.052354314E-04 -6.569758377E-04-2.482353202E-05-2.506774475E-04 4.462589613E-04-2.153364854E-05 -4.905887240E-04-4.303404171E-05 3.726487693E-04-1.172722054E-04-3.091841291E-04 3.353988909E-04 4.002777887E-05-3.563870588E-05-4.508099985E-04 2.848968835E-05 -4.503229173E-04-2.597561455E-04-2.358606074E-05 -2.572736253E+00-5.100323081E-01 7.218149224E-02 1 ATOM 6 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.605750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.5 SECONDS, CPU UTILIZATION IS 76.33% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.5 SECONDS, CPU UTILIZATION IS 76.33% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776979896 -146.8776979896 0.002191073 0.000687492 0 0 2 1 -146.8777211652 -0.0000231756 0.001796392 0.000185727 0 0 3 2 -146.8777252618 -0.0000040966 0.001113158 0.000141303 0 0 4 3 -146.8777260851 -0.0000008233 0.001979488 0.000098945 0 0 5 4 -146.8777269381 -0.0000008530 0.000749867 0.000056975 0 0 6 5 -146.8777271599 -0.0000002218 0.000794942 0.000040843 0 0 7 6 -146.8777273373 -0.0000001773 0.000729576 0.000030854 0 0 8 7 -146.8777274372 -0.0000001000 0.000853141 0.000027142 0 0 9 8 -146.8777275152 -0.0000000780 0.000600507 0.000016864 0 0 10 9 -146.8777275542 -0.0000000390 0.000364794 0.000012876 0 0 11 10 -146.8777275726 -0.0000000184 0.000166661 0.000009220 0 0 12 11 -146.8777275796 -0.0000000071 0.000078874 0.000005073 0 0 13 12 -146.8777275824 -0.0000000028 0.000037249 0.000002539 0 0 14 13 -146.8777275833 -0.0000000009 0.000016670 0.000001428 0 0 15 14 -146.8777275836 -0.0000000003 0.000008536 0.000000691 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-PM6 ENERGY IS -146.8777275836 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.35756 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.476 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 5.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.6 SECONDS, CPU UTILIZATION IS 76.67% STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.6 SECONDS, CPU UTILIZATION IS 76.57% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000492876 -0.000615130 0.000562603 2 C -0.001092163 0.000830709 -0.001448186 3 C -0.000266366 -0.000550907 0.000399090 4 C 0.000091567 -0.000901886 0.000324263 5 C -0.000832393 -0.001607782 -0.000773171 6 C 0.005868337 0.000857438 0.000799220 7 C -0.001759925 0.001020636 -0.000472239 8 C 0.000969199 0.000847327 -0.001504684 9 C -0.000130627 0.000011023 0.001901371 10 C -0.000986234 0.000649630 -0.001167060 11 O -0.001618885 -0.000888957 -0.000285997 12 C -0.000049519 -0.000188585 -0.000303257 13 O 0.000060058 0.000511201 -0.000172085 14 C -0.000275954 0.000542719 0.000661761 15 C 0.000071952 -0.000511465 0.000911280 16 C 0.000451457 -0.000101276 -0.002460953 17 C 0.000465262 0.000207775 0.001891799 18 C -0.000004691 0.000348286 0.000013959 19 O 0.000135778 0.000546899 0.000713040 20 O 0.000187780 0.000352353 -0.000303514 21 O 0.000171817 -0.000190666 0.000560245 22 O 0.000119180 -0.000339473 -0.000136847 23 H 0.000082919 -0.000293247 0.000262466 24 H -0.000308737 -0.000042271 0.000758377 25 H 0.000191357 -0.000483175 0.000076271 26 H -0.000661217 -0.000029356 -0.000249690 27 H 0.000446356 -0.000025363 -0.000490320 28 H -0.000058346 0.000365144 -0.000116563 29 H -0.000282196 0.000383335 0.000043069 30 H -0.000039788 -0.000449875 0.000028817 31 H -0.000453104 -0.000255062 -0.000023068 $VIB IVIB= 1 IATOM= 6 ICOORD= 1 E= -146.8777275836 -4.928764535E-04-6.151304223E-04 5.626033608E-04-1.092162733E-03 8.307087505E-04 -1.448186493E-03-2.663659049E-04-5.509074367E-04 3.990897964E-04 9.156694385E-05 -9.018857620E-04 3.242625234E-04-8.323932454E-04-1.607782285E-03-7.731707074E-04 5.868337211E-03 8.574378869E-04 7.992202896E-04-1.759924900E-03 1.020635725E-03 -4.722393083E-04 9.691992302E-04 8.473268502E-04-1.504683910E-03-1.306266614E-04 1.102294133E-05 1.901371451E-03-9.862340998E-04 6.496303275E-04-1.167060260E-03 -1.618884826E-03-8.889567215E-04-2.859971087E-04-4.951852352E-05-1.885847136E-04 -3.032572332E-04 6.005816207E-05 5.112009234E-04-1.720849016E-04-2.759544636E-04 5.427185277E-04 6.617612913E-04 7.195242270E-05-5.114647817E-04 9.112804818E-04 4.514572154E-04-1.012755517E-04-2.460952751E-03 4.652622616E-04 2.077754162E-04 1.891799329E-03-4.690693023E-06 3.482855569E-04 1.395939198E-05 1.357783506E-04 5.468990509E-04 7.130403467E-04 1.877795931E-04 3.523527562E-04-3.035141199E-04 1.718169728E-04-1.906657033E-04 5.602452626E-04 1.191799569E-04-3.394727505E-04 -1.368467993E-04 8.291943526E-05-2.932465045E-04 2.624657318E-04-3.087369998E-04 -4.227105324E-05 7.583768380E-04 1.913565462E-04-4.831753651E-04 7.627134910E-05 -6.612165910E-04-2.935604211E-05-2.496898546E-04 4.463559015E-04-2.536252493E-05 -4.903196267E-04-5.834633453E-05 3.651443039E-04-1.165633707E-04-2.821955906E-04 3.833353031E-04 4.306940154E-05-3.978840159E-05-4.498745389E-04 2.881746202E-05 -4.531037808E-04-2.550621623E-04-2.306786189E-05 -2.553902808E+00-5.065220619E-01 8.881668377E-02 1 ATOM 6 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.208677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.6 SECONDS, CPU UTILIZATION IS 76.73% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.6 SECONDS, CPU UTILIZATION IS 76.73% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776924231 -146.8776924231 0.002250354 0.000584028 0 0 2 1 -146.8777157786 -0.0000233555 0.002890455 0.000300989 0 0 3 2 -146.8777226645 -0.0000068859 0.001818652 0.000210594 0 0 4 3 -146.8777243875 -0.0000017230 0.003688121 0.000152853 0 0 5 4 -146.8777265612 -0.0000021737 0.001343564 0.000091616 0 0 6 5 -146.8777271853 -0.0000006241 0.001493147 0.000077868 0 0 7 6 -146.8777276622 -0.0000004769 0.001288630 0.000068656 0 0 8 7 -146.8777279168 -0.0000002546 0.001335632 0.000039096 0 0 9 8 -146.8777280985 -0.0000001816 0.000908896 0.000033959 0 0 10 9 -146.8777281901 -0.0000000916 0.000544480 0.000023961 0 0 11 10 -146.8777282340 -0.0000000439 0.000203940 0.000014307 0 0 12 11 -146.8777282487 -0.0000000147 0.000077849 0.000007518 0 0 13 12 -146.8777282529 -0.0000000043 0.000043803 0.000003360 0 0 14 13 -146.8777282542 -0.0000000013 0.000022085 0.000002041 0 0 15 14 -146.8777282546 -0.0000000004 0.000012780 0.000001142 0 0 16 15 -146.8777282548 -0.0000000002 0.000010630 0.000000763 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-PM6 ENERGY IS -146.8777282548 AFTER 16 ITERATIONS HEAT OF FORMATION IS -186.35799 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.488 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.8 SECONDS, CPU UTILIZATION IS 76.90% STEP CPU TIME = 0.02 TOTAL CPU TIME = 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.8 SECONDS, CPU UTILIZATION IS 77.06% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000372438 -0.000411220 0.000564740 2 C -0.001154870 -0.000096327 -0.001474638 3 C 0.000379659 -0.000556674 0.000386415 4 C -0.001139726 -0.000695674 0.000359774 5 C 0.000725568 -0.003155184 -0.000786956 6 C 0.000863012 0.005745030 0.000945467 7 C 0.000592009 -0.000765581 -0.000574869 8 C 0.000470164 0.000310213 -0.001518833 9 C 0.000215837 0.000137359 0.001896515 10 C 0.000006169 0.000572715 -0.001185902 11 O -0.001355237 -0.001432183 -0.000272831 12 C 0.000043797 -0.000198316 -0.000302981 13 O 0.000134410 0.000721515 -0.000169248 14 C -0.000292290 0.000551445 0.000662174 15 C 0.000092327 -0.000514208 0.000911250 16 C 0.000455252 -0.000098276 -0.002460989 17 C 0.000463925 0.000204344 0.001891804 18 C -0.000022851 0.000328578 0.000014032 19 O 0.000289890 0.000551798 0.000713607 20 O 0.000101032 0.000481294 -0.000301200 21 O 0.000162774 -0.000190098 0.000560307 22 O 0.000100956 -0.000328313 -0.000136823 23 H 0.000153649 -0.000231268 0.000258616 24 H -0.000031138 -0.000397035 0.000753122 25 H 0.000157601 -0.000476475 0.000075745 26 H -0.000657902 -0.000024148 -0.000249833 27 H 0.000447096 -0.000022418 -0.000490353 28 H -0.000031780 0.000373186 -0.000116642 29 H -0.000310852 0.000327146 0.000042867 30 H -0.000035665 -0.000450907 0.000028758 31 H -0.000450379 -0.000260320 -0.000023097 $VIB IVIB= 1 IATOM= 6 ICOORD= 2 E= -146.8777282548 -3.724381693E-04-4.112203310E-04 5.647402468E-04-1.154869795E-03-9.632740057E-05 -1.474638434E-03 3.796591034E-04-5.566737385E-04 3.864150944E-04-1.139725823E-03 -6.956735068E-04 3.597742270E-04 7.255682484E-04-3.155183685E-03-7.869558365E-04 8.630118510E-04 5.745030309E-03 9.454673430E-04 5.920089917E-04-7.655812445E-04 -5.748690605E-04 4.701638469E-04 3.102127207E-04-1.518833051E-03 2.158372781E-04 1.373586875E-04 1.896515186E-03 6.169337207E-06 5.727154785E-04-1.185901786E-03 -1.355236934E-03-1.432182576E-03-2.728308580E-04 4.379683526E-05-1.983161704E-04 -3.029810301E-04 1.344098354E-04 7.215149718E-04-1.692479843E-04-2.922895828E-04 5.514449483E-04 6.621737149E-04 9.232723804E-05-5.142077216E-04 9.112502424E-04 4.552518787E-04-9.827598698E-05-2.460988839E-03 4.639248263E-04 2.043442155E-04 1.891804227E-03-2.285083563E-05 3.285778231E-04 1.403169286E-05 2.898901060E-04 5.517983674E-04 7.136068090E-04 1.010324017E-04 4.812937213E-04-3.012001609E-04 1.627736177E-04-1.900978362E-04 5.603070218E-04 1.009555642E-04-3.283134158E-04 -1.368228561E-04 1.536490989E-04-2.312678878E-04 2.586164449E-04-3.113827831E-05 -3.970349684E-04 7.531222487E-04 1.576014644E-04-4.764749918E-04 7.574470151E-05 -6.579017589E-04-2.414771787E-05-2.498330834E-04 4.470956786E-04-2.241754631E-05 -4.903527187E-04-3.178011268E-05 3.731863480E-04-1.166424725E-04-3.108520297E-04 3.271456476E-04 4.286725523E-05-3.566459939E-05-4.509069679E-04 2.875823546E-05 -4.503792828E-04-2.603195452E-04-2.309652067E-05 -2.575688375E+00-5.030213264E-01 8.865051223E-02 1 ATOM 6 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 0.007496 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.8 SECONDS, CPU UTILIZATION IS 76.96% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.8 SECONDS, CPU UTILIZATION IS 76.96% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777196115 -146.8777196115 0.002120021 0.000907145 0 0 2 1 -146.8777380827 -0.0000184712 0.001755668 0.000233318 0 0 3 2 -146.8777430758 -0.0000049931 0.000327303 0.000099666 0 0 4 3 -146.8777433094 -0.0000002336 0.000256083 0.000049196 0 0 5 4 -146.8777433863 -0.0000000769 0.000043320 0.000010152 0 0 6 5 -146.8777433920 -0.0000000057 0.000059878 0.000007728 0 0 7 6 -146.8777433967 -0.0000000047 0.000032576 0.000003553 0 0 8 7 -146.8777433979 -0.0000000012 0.000046163 0.000002266 0 0 9 8 -146.8777433988 -0.0000000009 0.000029893 0.000001518 0 0 10 9 -146.8777433992 -0.0000000003 0.000034867 0.000001256 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777433992 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.36749 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 6.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.8 SECONDS, CPU UTILIZATION IS 77.07% STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.9 SECONDS, CPU UTILIZATION IS 77.10% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000427249 -0.000515241 0.000563440 2 C -0.000802563 0.000352519 -0.001412522 3 C -0.000016514 -0.000537468 0.000380364 4 C -0.000125407 -0.000453643 0.000373231 5 C 0.000276223 -0.000739774 -0.001299543 6 C 0.000154870 0.000264727 0.002055206 7 C 0.000025935 0.000093900 -0.001061991 8 C 0.000433686 0.000667364 -0.001453603 9 C 0.000145740 0.000029078 0.001907191 10 C -0.000102803 0.000530115 -0.001235886 11 O 0.000074828 -0.000049767 -0.000625557 12 C -0.000042772 -0.000191773 -0.000288901 13 O 0.000098190 0.000564208 -0.000166286 14 C -0.000281553 0.000536530 0.000665751 15 C 0.000088435 -0.000524894 0.000911060 16 C 0.000464454 -0.000089524 -0.002460569 17 C 0.000458891 0.000204921 0.001890893 18 C -0.000014772 0.000349775 0.000013699 19 O 0.000258636 0.000517258 0.000727380 20 O 0.000106552 0.000481790 -0.000302385 21 O 0.000159667 -0.000193151 0.000559892 22 O 0.000099658 -0.000329133 -0.000137861 23 H 0.000116996 -0.000267757 0.000266888 24 H -0.000286465 -0.000179827 0.000849300 25 H 0.000185696 -0.000470058 0.000083773 26 H -0.000656883 -0.000024844 -0.000248751 27 H 0.000446287 -0.000021441 -0.000489993 28 H -0.000042296 0.000372850 -0.000116027 29 H -0.000309718 0.000334067 0.000045289 30 H -0.000035509 -0.000450842 0.000029070 31 H -0.000450237 -0.000259964 -0.000022551 $VIB IVIB= 1 IATOM= 6 ICOORD= 3 E= -146.8777433992 -4.272487700E-04-5.152405538E-04 5.634397244E-04-8.025631028E-04 3.525190841E-04 -1.412521888E-03-1.651419264E-05-5.374684043E-04 3.803644024E-04-1.254074513E-04 -4.536425742E-04 3.732308726E-04 2.762231298E-04-7.397737378E-04-1.299542997E-03 1.548698370E-04 2.647269767E-04 2.055206141E-03 2.593487620E-05 9.390032284E-05 -1.061990949E-03 4.336860284E-04 6.673636028E-04-1.453602549E-03 1.457402488E-04 2.907809458E-05 1.907190556E-03-1.028027940E-04 5.301147263E-04-1.235885885E-03 7.482775410E-05-4.976662850E-05-6.255566684E-04-4.277226613E-05-1.917729405E-04 -2.889010343E-04 9.819008442E-05 5.642082176E-04-1.662863833E-04-2.815529621E-04 5.365304694E-04 6.657514196E-04 8.843507049E-05-5.248940408E-04 9.110596328E-04 4.644535221E-04-8.952378780E-05-2.460569435E-03 4.588908493E-04 2.049205574E-04 1.890892775E-03-1.477234754E-05 3.497749072E-04 1.369887402E-05 2.586361759E-04 5.172579706E-04 7.273796795E-04 1.065523286E-04 4.817898096E-04-3.023849231E-04 1.596665575E-04-1.931514481E-04 5.598915875E-04 9.965762142E-05-3.291332235E-04 -1.378608187E-04 1.169957610E-04-2.677572730E-04 2.668882285E-04-2.864652459E-04 -1.798270653E-04 8.492997190E-04 1.856964213E-04-4.700575512E-04 8.377316414E-05 -6.568830565E-04-2.484444700E-05-2.487507058E-04 4.462869292E-04-2.144135687E-05 -4.899933215E-04-4.229586816E-05 3.728498478E-04-1.160265936E-04-3.097183937E-04 3.340665713E-04 4.528872203E-05-3.550933826E-05-4.508424209E-04 2.907004493E-05 -4.502374066E-04-2.599637047E-04-2.255139135E-05 -2.572920486E+00-5.103885309E-01 1.034441689E-01 1 ATOM 7 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.694152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.9 SECONDS, CPU UTILIZATION IS 77.23% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.9 SECONDS, CPU UTILIZATION IS 77.23% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777110174 -146.8777110174 0.001786087 0.000440084 0 0 2 1 -146.8777259034 -0.0000148861 0.001788012 0.000238041 0 0 3 2 -146.8777294089 -0.0000035055 0.000818700 0.000127252 0 0 4 3 -146.8777298928 -0.0000004839 0.001465378 0.000083068 0 0 5 4 -146.8777303554 -0.0000004625 0.000372465 0.000030485 0 0 6 5 -146.8777304271 -0.0000000717 0.000399928 0.000024180 0 0 7 6 -146.8777304764 -0.0000000493 0.000216496 0.000016005 0 0 8 7 -146.8777304956 -0.0000000192 0.000276876 0.000009544 0 0 9 8 -146.8777305108 -0.0000000152 0.000226925 0.000007683 0 0 10 9 -146.8777305193 -0.0000000085 0.000219930 0.000008612 0 0 11 10 -146.8777305251 -0.0000000058 0.000160563 0.000007849 0 0 12 11 -146.8777305283 -0.0000000032 0.000103836 0.000005371 0 0 13 12 -146.8777305299 -0.0000000016 0.000041231 0.000002348 0 0 14 13 -146.8777305305 -0.0000000005 0.000012032 0.000001003 0 0 15 14 -146.8777305306 -0.0000000001 0.000004693 0.000000703 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-PM6 ENERGY IS -146.8777305306 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.35941 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.479 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 6.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 77.39% STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 77.42% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.001457520 -0.000150267 0.000599550 2 C -0.002224859 -0.000638413 -0.001481852 3 C -0.000073694 -0.000738996 0.000393952 4 C -0.000265726 -0.000400374 0.000343389 5 C 0.000474144 0.000007988 -0.000734950 6 C -0.001543432 0.000821058 0.000931981 7 C 0.005528168 -0.000323424 -0.000647220 8 C 0.000266848 0.000671328 -0.001506638 9 C 0.000215534 0.000058964 0.001898520 10 C -0.000045065 0.000388759 -0.001180615 11 O -0.000876541 0.000040579 -0.000278196 12 C -0.000054699 -0.000167539 -0.000303033 13 O 0.000097944 0.000551637 -0.000171919 14 C -0.000289758 0.000532480 0.000662008 15 C 0.000094772 -0.000529471 0.000911231 16 C 0.000469639 -0.000083609 -0.002461077 17 C 0.000457290 0.000203592 0.001891860 18 C -0.000018341 0.000349462 0.000014088 19 O 0.000290293 0.000532764 0.000712562 20 O 0.000089405 0.000516470 -0.000301702 21 O 0.000152763 -0.000194997 0.000560241 22 O 0.000090882 -0.000324053 -0.000136819 23 H 0.000132357 -0.000268343 0.000259848 24 H -0.000655527 -0.000326670 0.000757326 25 H 0.000189316 -0.000463191 0.000075884 26 H -0.000655675 -0.000025559 -0.000249788 27 H 0.000446490 -0.000019875 -0.000490339 28 H -0.000035214 0.000374477 -0.000116660 29 H -0.000317788 0.000319484 0.000042671 30 H -0.000033012 -0.000451506 0.000028762 31 H -0.000448994 -0.000262753 -0.000023067 $VIB IVIB= 1 IATOM= 7 ICOORD= 1 E= -146.8777305306 -1.457519859E-03-1.502670241E-04 5.995504340E-04-2.224858522E-03-6.384127637E-04 -1.481851561E-03-7.369385223E-05-7.389962330E-04 3.939523027E-04-2.657255551E-04 -4.003741978E-04 3.433888893E-04 4.741440098E-04 7.988199140E-06-7.349499901E-04 -1.543432469E-03 8.210575676E-04 9.319810933E-04 5.528167821E-03-3.234240874E-04 -6.472196287E-04 2.668483766E-04 6.713275884E-04-1.506637788E-03 2.155340389E-04 5.896367258E-05 1.898520247E-03-4.506504714E-05 3.887585679E-04-1.180614899E-03 -8.765414688E-04 4.057935970E-05-2.781961017E-04-5.469943133E-05-1.675387112E-04 -3.030331525E-04 9.794418222E-05 5.516367680E-04-1.719185211E-04-2.897575423E-04 5.324804988E-04 6.620080595E-04 9.477195357E-05-5.294710619E-04 9.112306627E-04 4.696387472E-04-8.360883262E-05-2.461077044E-03 4.572895313E-04 2.035921201E-04 1.891860418E-03-1.834096320E-05 3.494615483E-04 1.408838030E-05 2.902934068E-04 5.327639992E-04 7.125617303E-04 8.940450809E-05 5.164697680E-04-3.017021648E-04 1.527634170E-04-1.949965397E-04 5.602409297E-04 9.088177254E-05-3.240530269E-04 -1.368190323E-04 1.323569207E-04-2.683429417E-04 2.598481726E-04-6.555272794E-04 -3.266700756E-04 7.573255308E-04 1.893159071E-04-4.631911374E-04 7.588351210E-05 -6.556752898E-04-2.555864969E-05-2.497876807E-04 4.464902941E-04-1.987535135E-05 -4.903393321E-04-3.521391716E-05 3.744767132E-04-1.166599739E-04-3.177879201E-04 3.194836043E-04 4.267091625E-05-3.301187682E-05-4.515058518E-04 2.876237977E-05 -4.489938940E-04-2.627534891E-04-2.306678887E-05 -2.589142367E+00-5.105730841E-01 8.871578192E-02 1 ATOM 7 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.849938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 77.44% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 77.44% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777163765 -146.8777163765 0.001804723 0.000594842 0 0 2 1 -146.8777279058 -0.0000115293 0.001366747 0.000159520 0 0 3 2 -146.8777304138 -0.0000025081 0.000738800 0.000100881 0 0 4 3 -146.8777308161 -0.0000004023 0.001694649 0.000076733 0 0 5 4 -146.8777313569 -0.0000005408 0.000536022 0.000040626 0 0 6 5 -146.8777314832 -0.0000001263 0.000720281 0.000025345 0 0 7 6 -146.8777315981 -0.0000001149 0.000628336 0.000025906 0 0 8 7 -146.8777316585 -0.0000000604 0.000729987 0.000021724 0 0 9 8 -146.8777317064 -0.0000000479 0.000451168 0.000013181 0 0 10 9 -146.8777317279 -0.0000000214 0.000225576 0.000008857 0 0 11 10 -146.8777317366 -0.0000000087 0.000082114 0.000005330 0 0 12 11 -146.8777317394 -0.0000000029 0.000054971 0.000003309 0 0 13 12 -146.8777317406 -0.0000000012 0.000030432 0.000002209 0 0 14 13 -146.8777317410 -0.0000000004 0.000012440 0.000001310 0 0 15 14 -146.8777317411 -0.0000000001 0.000006134 0.000000533 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-PM6 ENERGY IS -146.8777317411 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.36017 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.475 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 6.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.2 SECONDS, CPU UTILIZATION IS 76.70% STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.2 SECONDS, CPU UTILIZATION IS 76.73% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000399247 -0.000396669 0.000562429 2 C -0.001114642 -0.000271675 -0.001464238 3 C -0.000498291 -0.000850375 0.000397517 4 C 0.000136924 -0.000506399 0.000330228 5 C 0.000169427 -0.001714225 -0.000780085 6 C 0.001140195 -0.000692862 0.000850198 7 C -0.000406814 0.005146652 -0.000371485 8 C 0.000594709 0.000581690 -0.001507277 9 C 0.000103153 -0.000018734 0.001900586 10 C -0.000180079 0.000590206 -0.001176110 11 O 0.000332271 0.000138901 -0.000310338 12 C -0.000063455 -0.000204618 -0.000303504 13 O 0.000083491 0.000461731 -0.000173909 14 C -0.000273400 0.000535185 0.000661853 15 C 0.000085471 -0.000527092 0.000911318 16 C 0.000465710 -0.000088752 -0.002461163 17 C 0.000457069 0.000206886 0.001891891 18 C -0.000012727 0.000358116 0.000014028 19 O 0.000244668 0.000522168 0.000712720 20 O 0.000124736 0.000454157 -0.000302760 21 O 0.000160891 -0.000193178 0.000560255 22 O 0.000102702 -0.000330635 -0.000136847 23 H 0.000105368 -0.000317234 0.000260780 24 H -0.000511488 -0.002380254 0.000665668 25 H 0.000202072 -0.000462386 0.000076281 26 H -0.000657991 -0.000026153 -0.000249726 27 H 0.000446338 -0.000022280 -0.000490323 28 H -0.000046221 0.000370720 -0.000116587 29 H -0.000303757 0.000347090 0.000042850 30 H -0.000036257 -0.000450798 0.000028798 31 H -0.000450826 -0.000259183 -0.000023048 $VIB IVIB= 1 IATOM= 7 ICOORD= 2 E= -146.8777317411 -3.992471131E-04-3.966690013E-04 5.624291896E-04-1.114642218E-03-2.716754116E-04 -1.464237569E-03-4.982911091E-04-8.503752290E-04 3.975165298E-04 1.369236702E-04 -5.063992519E-04 3.302275592E-04 1.694270890E-04-1.714225437E-03-7.800854693E-04 1.140195176E-03-6.928617097E-04 8.501982616E-04-4.068140366E-04 5.146652145E-03 -3.714847345E-04 5.947091182E-04 5.816900362E-04-1.507277161E-03 1.031527479E-04 -1.873438104E-05 1.900585581E-03-1.800791522E-04 5.902064809E-04-1.176110045E-03 3.322710946E-04 1.389009741E-04-3.103379954E-04-6.345474477E-05-2.046177449E-04 -3.035036769E-04 8.349092902E-05 4.617307940E-04-1.739092894E-04-2.734003243E-04 5.351851588E-04 6.618529990E-04 8.547135566E-05-5.270923220E-04 9.113184634E-04 4.657103835E-04-8.875180642E-05-2.461162817E-03 4.570688228E-04 2.068859450E-04 1.891891345E-03-1.272665638E-05 3.581155666E-04 1.402753620E-05 2.446675935E-04 5.221682467E-04 7.127202635E-04 1.247359554E-04 4.541568614E-04-3.027598172E-04 1.608914871E-04-1.931782613E-04 5.602554031E-04 1.027020023E-04-3.306351716E-04 -1.368468451E-04 1.053684445E-04-3.172337190E-04 2.607797014E-04-5.114882273E-04 -2.380253633E-03 6.656676446E-04 2.020719430E-04-4.623858197E-04 7.628073454E-05 -6.579913788E-04-2.615254742E-05-2.497261758E-04 4.463382488E-04-2.227960920E-05 -4.903226480E-04-4.622125508E-05 3.707195247E-04-1.165870948E-04-3.037571174E-04 3.470901595E-04 4.285022850E-05-3.625719964E-05-4.507979193E-04 2.879761994E-05 -4.508255290E-04-2.591829176E-04-2.304772190E-05 -2.570278907E+00-5.193135223E-01 8.883205422E-02 1 ATOM 7 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.098045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 76.63% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 76.63% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777448411 -146.8777448411 0.001757320 0.000367043 0 0 2 1 -146.8777547749 -0.0000099338 0.001629911 0.000194800 0 0 3 2 -146.8777576591 -0.0000028842 0.000318990 0.000054748 0 0 4 3 -146.8777577984 -0.0000001393 0.000318774 0.000028093 0 0 5 4 -146.8777578566 -0.0000000582 0.000068779 0.000018852 0 0 6 5 -146.8777578641 -0.0000000074 0.000137667 0.000014199 0 0 7 6 -146.8777578720 -0.0000000079 0.000055606 0.000004718 0 0 8 7 -146.8777578737 -0.0000000017 0.000037106 0.000002964 0 0 9 8 -146.8777578744 -0.0000000007 0.000008992 0.000000993 0 0 10 9 -146.8777578745 -0.0000000001 0.000006040 0.000000454 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777578745 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.37657 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 6.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 76.83% STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 76.86% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000404795 -0.000528760 0.000723531 2 C -0.000801964 0.000391006 -0.002145565 3 C -0.000032194 -0.000543082 0.000539426 4 C -0.000097243 -0.000458438 0.000329304 5 C 0.000254322 -0.000756379 -0.000703208 6 C 0.000308581 0.000154662 0.000356068 7 C -0.000128512 0.000290112 0.000579975 8 C 0.000453223 0.000670811 -0.001465386 9 C 0.000139055 0.000023290 0.001900617 10 C -0.000118384 0.000542913 -0.001163683 11 O 0.000089446 -0.000063863 -0.000263642 12 C -0.000042728 -0.000194206 -0.000299706 13 O 0.000096346 0.000558701 -0.000174570 14 C -0.000280302 0.000536803 0.000662614 15 C 0.000087737 -0.000524836 0.000910806 16 C 0.000464220 -0.000089751 -0.002461502 17 C 0.000458895 0.000205042 0.001892392 18 C -0.000014229 0.000350207 0.000014602 19 O 0.000255189 0.000516585 0.000706395 20 O 0.000108759 0.000477727 -0.000304700 21 O 0.000160066 -0.000193113 0.000560637 22 O 0.000100468 -0.000329570 -0.000136500 23 H 0.000114984 -0.000270050 0.000265323 24 H -0.000308463 -0.000247287 0.000414192 25 H 0.000186138 -0.000470130 0.000074010 26 H -0.000657002 -0.000024834 -0.000250027 27 H 0.000446262 -0.000021554 -0.000490692 28 H -0.000043172 0.000372629 -0.000117848 29 H -0.000308688 0.000335891 0.000041926 30 H -0.000035671 -0.000450804 0.000028550 31 H -0.000450343 -0.000259722 -0.000023340 $VIB IVIB= 1 IATOM= 7 ICOORD= 3 E= -146.8777578745 -4.047947855E-04-5.287602084E-04 7.235310705E-04-8.019639995E-04 3.910062910E-04 -2.145564839E-03-3.219441479E-05-5.430815227E-04 5.394263184E-04-9.724287809E-05 -4.584382825E-04 3.293037867E-04 2.543223755E-04-7.563793231E-04-7.032078825E-04 3.085808890E-04 1.546622523E-04 3.560682926E-04-1.285115029E-04 2.901115503E-04 5.799752258E-04 4.532233436E-04 6.708114493E-04-1.465386406E-03 1.390546495E-04 2.329035538E-05 1.900617068E-03-1.183836266E-04 5.429132794E-04-1.163682739E-03 8.944606573E-05-6.386324440E-05-2.636420719E-04-4.272787508E-05-1.942063886E-04 -2.997058048E-04 9.634569144E-05 5.587007788E-04-1.745696172E-04-2.803023217E-04 5.368030969E-04 6.626139261E-04 8.773749016E-05-5.248362894E-04 9.108062607E-04 4.642201060E-04-8.975054690E-05-2.461501835E-03 4.588947201E-04 2.050423976E-04 1.892391637E-03-1.422926775E-05 3.502065239E-04 1.460239835E-05 2.551891428E-04 5.165846791E-04 7.063951011E-04 1.087585795E-04 4.777271707E-04-3.047004836E-04 1.600655656E-04-1.931129776E-04 5.606366186E-04 1.004680985E-04-3.295698683E-04 -1.365004330E-04 1.149840598E-04-2.700498536E-04 2.653234552E-04-3.084634948E-04 -2.472874322E-04 4.141917100E-04 1.861375158E-04-4.701301792E-04 7.401025502E-05 -6.570022405E-04-2.483350473E-05-2.500267667E-04 4.462617981E-04-2.155407811E-05 -4.906922481E-04-4.317206583E-05 3.726294814E-04-1.178482774E-04-3.086881392E-04 3.358910598E-04 4.192642432E-05-3.567097322E-05-4.508043443E-04 2.854974214E-05 -4.503425058E-04-2.597223217E-04-2.333988503E-05 -2.572684806E+00-5.098665249E-01 7.344539441E-02 1 ATOM 8 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.608739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 76.89% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 76.89% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776979220 -146.8776979220 0.003072683 0.000702732 0 0 2 1 -146.8777227801 -0.0000248581 0.002156054 0.000320179 0 0 3 2 -146.8777273531 -0.0000045730 0.000596372 0.000073621 0 0 4 3 -146.8777276830 -0.0000003299 0.000998879 0.000057807 0 0 5 4 -146.8777279405 -0.0000002575 0.000336172 0.000029078 0 0 6 5 -146.8777279918 -0.0000000513 0.000426786 0.000019939 0 0 7 6 -146.8777280358 -0.0000000440 0.000200021 0.000011220 0 0 8 7 -146.8777280499 -0.0000000141 0.000244619 0.000007409 0 0 9 8 -146.8777280612 -0.0000000113 0.000212975 0.000008232 0 0 10 9 -146.8777280675 -0.0000000063 0.000220148 0.000007562 0 0 11 10 -146.8777280723 -0.0000000048 0.000150178 0.000005268 0 0 12 11 -146.8777280748 -0.0000000025 0.000071663 0.000003799 0 0 13 12 -146.8777280759 -0.0000000011 0.000017117 0.000002620 0 0 14 13 -146.8777280761 -0.0000000002 0.000005959 0.000000731 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-PM6 ENERGY IS -146.8777280761 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35787 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.480 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 6.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.4 SECONDS, CPU UTILIZATION IS 77.04% STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.5 SECONDS, CPU UTILIZATION IS 77.07% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000398864 -0.000512085 0.000563019 2 C -0.000901404 0.000290619 -0.001468843 3 C 0.000037403 -0.000548051 0.000393698 4 C -0.000635243 -0.000352985 0.000347172 5 C -0.001470505 0.000240005 -0.000737510 6 C 0.000756743 0.000225075 0.000869702 7 C -0.000197882 0.000270361 -0.000529710 8 C 0.005559053 0.000258403 -0.001505730 9 C -0.001456904 -0.000711055 0.001881998 10 C 0.000025157 0.000093992 -0.001185190 11 O -0.000388410 -0.000082927 -0.000294704 12 C -0.000037796 -0.000162620 -0.000302424 13 O 0.000103503 0.000589357 -0.000171855 14 C -0.000298713 0.000522934 0.000662232 15 C 0.000091542 -0.000496060 0.000911526 16 C 0.000439925 -0.000120090 -0.002462431 17 C 0.000468834 0.000217621 0.001892362 18 C -0.000028025 0.000344946 0.000014098 19 O -0.000203452 0.000738077 0.000712270 20 O -0.000606066 0.000602855 -0.000304666 21 O 0.000198779 -0.000173513 0.000560970 22 O 0.000107039 -0.000340399 -0.000136816 23 H 0.000113589 -0.000263007 0.000260837 24 H -0.000292201 -0.000139774 0.000763602 25 H 0.000173250 -0.000479534 0.000076335 26 H -0.000655431 -0.000011126 -0.000249913 27 H 0.000447864 -0.000027496 -0.000490390 28 H -0.000028583 0.000367775 -0.000116688 29 H -0.000423123 0.000359245 0.000041435 30 H -0.000047715 -0.000446946 0.000028725 31 H -0.000452364 -0.000253597 -0.000023113 $VIB IVIB= 1 IATOM= 8 ICOORD= 1 E= -146.8777280761 -3.988642974E-04-5.120846982E-04 5.630187720E-04-9.014041524E-04 2.906185882E-04 -1.468843403E-03 3.740314383E-05-5.480505069E-04 3.936981624E-04-6.352434507E-04 -3.529848692E-04 3.471717896E-04-1.470504609E-03 2.400048499E-04-7.375100343E-04 7.567428358E-04 2.250750471E-04 8.697023007E-04-1.978820150E-04 2.703614090E-04 -5.297101965E-04 5.559053240E-03 2.584026900E-04-1.505729899E-03-1.456904166E-03 -7.110548198E-04 1.881998164E-03 2.515728346E-05 9.399177631E-05-1.185189633E-03 -3.884103089E-04-8.292657365E-05-2.947035374E-04-3.779617148E-05-1.626202414E-04 -3.024244579E-04 1.035031200E-04 5.893570471E-04-1.718552243E-04-2.987131384E-04 5.229341393E-04 6.622324070E-04 9.154175791E-05-4.960601488E-04 9.115264851E-04 4.399249274E-04-1.200899486E-04-2.462431455E-03 4.688340359E-04 2.176214654E-04 1.892362212E-03-2.802479552E-05 3.449455031E-04 1.409771202E-05-2.034519140E-04 7.380766587E-04 7.122699269E-04-6.060658850E-04 6.028550680E-04-3.046656499E-04 1.987785251E-04-1.735133562E-04 5.609703204E-04 1.070389805E-04-3.403993738E-04 -1.368162003E-04 1.135894809E-04-2.630072018E-04 2.608373928E-04-2.922005484E-04 -1.397742664E-04 7.636018202E-04 1.732504586E-04-4.795336237E-04 7.633532521E-05 -6.554310367E-04-1.112574074E-05-2.499133202E-04 4.478639759E-04-2.749617907E-05 -4.903895414E-04-2.858338196E-05 3.677750916E-04-1.166876298E-04-4.231226456E-04 3.592451523E-04 4.143518017E-05-4.771542309E-05-4.469455499E-04 2.872474794E-05 -4.523638253E-04-2.535973879E-04-2.311253794E-05 -2.565668822E+00-5.102696271E-01 8.869605287E-02 1 ATOM 8 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.044454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.5 SECONDS, CPU UTILIZATION IS 77.19% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.5 SECONDS, CPU UTILIZATION IS 77.19% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776676316 -146.8776676316 0.002715020 0.000794385 0 0 2 1 -146.8776995522 -0.0000319206 0.001776026 0.000210220 0 0 3 2 -146.8777039651 -0.0000044129 0.000301731 0.000038137 0 0 4 3 -146.8777041725 -0.0000002073 0.000251004 0.000028213 0 0 5 4 -146.8777042399 -0.0000000675 0.000104567 0.000018826 0 0 6 5 -146.8777042531 -0.0000000132 0.000171728 0.000013372 0 0 7 6 -146.8777042667 -0.0000000135 0.000113273 0.000005264 0 0 8 7 -146.8777042721 -0.0000000054 0.000135187 0.000004817 0 0 9 8 -146.8777042761 -0.0000000041 0.000101265 0.000004282 0 0 10 9 -146.8777042782 -0.0000000020 0.000092742 0.000003014 0 0 11 10 -146.8777042795 -0.0000000013 0.000067798 0.000001715 0 0 12 11 -146.8777042803 -0.0000000007 0.000049794 0.000001217 0 0 13 12 -146.8777042807 -0.0000000004 0.000028997 0.000001035 0 0 14 13 -146.8777042809 -0.0000000002 0.000012057 0.000000612 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777042809 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.34294 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.476 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 6.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 77.22% STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 77.25% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000460766 -0.000530694 0.000564156 2 C -0.000700785 0.000465127 -0.001468924 3 C -0.000091287 -0.000616925 0.000395280 4 C 0.000028890 -0.000172045 0.000339179 5 C 0.000987562 -0.001814210 -0.000761174 6 C 0.000419450 -0.000172723 0.000880551 7 C -0.000016898 0.000036202 -0.000536238 8 C -0.000021221 0.010060394 -0.001479034 9 C -0.000599508 -0.000577575 0.001893778 10 C -0.000342953 0.000040380 -0.001181172 11 O 0.000035015 -0.000012101 -0.000305646 12 C -0.000023069 -0.000205763 -0.000302437 13 O 0.000058459 0.000445697 -0.000172221 14 C -0.000287276 0.000531779 0.000662065 15 C 0.000080495 -0.000497963 0.000911457 16 C 0.000444692 -0.000114936 -0.002461808 17 C 0.000467542 0.000212632 0.001892063 18 C -0.000020190 0.000343513 0.000014033 19 O 0.000347213 -0.006436387 0.000706405 20 O 0.000254265 0.000367912 -0.000303263 21 O 0.000189934 -0.000180643 0.000560653 22 O 0.000117775 -0.000345116 -0.000136889 23 H 0.000112555 -0.000268288 0.000260975 24 H -0.000295216 -0.000175715 0.000759558 25 H 0.000208603 -0.000473323 0.000075054 26 H -0.000660719 -0.000019359 -0.000249751 27 H 0.000446564 -0.000026135 -0.000490346 28 H -0.000044150 0.000368691 -0.000116571 29 H -0.000135986 0.000465714 0.000044538 30 H -0.000045622 -0.000447470 0.000028786 31 H -0.000453368 -0.000250672 -0.000023059 $VIB IVIB= 1 IATOM= 8 ICOORD= 2 E= -146.8777042809 -4.607663405E-04-5.306940666E-04 5.641564152E-04-7.007854107E-04 4.651265775E-04 -1.468923539E-03-9.128724617E-05-6.169246645E-04 3.952799652E-04 2.889026372E-05 -1.720447578E-04 3.391789220E-04 9.875615125E-04-1.814209802E-03-7.611743053E-04 4.194497176E-04-1.727231459E-04 8.805514871E-04-1.689768631E-05 3.620200940E-05 -5.362375106E-04-2.122109207E-05 1.006039407E-02-1.479033723E-03-5.995082083E-04 -5.775751533E-04 1.893777560E-03-3.429527923E-04 4.037980399E-05-1.181172134E-03 3.501544220E-05-1.210100350E-05-3.056462080E-04-2.306864145E-05-2.057630118E-04 -3.024374271E-04 5.845937748E-05 4.456974841E-04-1.722205681E-04-2.872764259E-04 5.317793014E-04 6.620645882E-04 8.049469205E-05-4.979627183E-04 9.114566276E-04 4.446921498E-04-1.149362924E-04-2.461808159E-03 4.675420902E-04 2.126323349E-04 1.892063309E-03-2.018991754E-05 3.435128802E-04 1.403282387E-05 3.472132289E-04 -6.436386837E-03 7.064050767E-04 2.542654870E-04 3.679119779E-04-3.032629984E-04 1.899337050E-04-1.806428884E-04 5.606532326E-04 1.177748467E-04-3.451156400E-04 -1.368886929E-04 1.125547093E-04-2.682883386E-04 2.609751288E-04-2.952155124E-04 -1.757146680E-04 7.595584285E-04 2.086029752E-04-4.733228907E-04 7.505449747E-05 -6.607185891E-04-1.935891855E-05-2.497506422E-04 4.465636113E-04-2.613517917E-05 -4.903463061E-04-4.415027936E-05 3.686913280E-04-1.165708096E-04-1.359860783E-04 4.657144793E-04 4.453769664E-05-4.562197567E-05-4.474702170E-04 2.878634621E-05 -4.533676128E-04-2.506720544E-04-2.305908303E-05 -2.571358543E+00-4.954688821E-01 8.858351312E-02 1 ATOM 8 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.060576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 77.27% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 77.27% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777364879 -146.8777364879 0.003314604 0.001025385 0 0 2 1 -146.8777603130 -0.0000238250 0.002290702 0.000270349 0 0 3 2 -146.8777652084 -0.0000048955 0.000205808 0.000073111 0 0 4 3 -146.8777653796 -0.0000001712 0.000193775 0.000033594 0 0 5 4 -146.8777654416 -0.0000000620 0.000042316 0.000007531 0 0 6 5 -146.8777654456 -0.0000000040 0.000024783 0.000004842 0 0 7 6 -146.8777654466 -0.0000000010 0.000004619 0.000000705 0 0 8 7 -146.8777654466 -0.0000000001 0.000004379 0.000000487 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777654466 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.38132 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 6.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 77.43% STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 77.46% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430145 -0.000519607 0.000562415 2 C -0.000801067 0.000373291 -0.001463238 3 C -0.000028594 -0.000538590 0.000402662 4 C -0.000094693 -0.000456260 0.000412614 5 C 0.000262561 -0.000721400 -0.001425990 6 C 0.000244382 0.000183820 0.000937160 7 C -0.000016919 0.000127302 -0.000493271 8 C 0.000447736 0.000708846 0.000037496 9 C 0.000125525 0.000013853 0.001288872 10 C -0.000114855 0.000541289 -0.001186707 11 O 0.000062680 -0.000062740 -0.000311574 12 C -0.000043583 -0.000193568 -0.000240868 13 O 0.000095796 0.000558843 -0.000185272 14 C -0.000280419 0.000536731 0.000659877 15 C 0.000087758 -0.000524761 0.000909119 16 C 0.000464208 -0.000089847 -0.002460814 17 C 0.000458841 0.000205116 0.001886754 18 C -0.000014139 0.000350346 0.000015558 19 O 0.000255357 0.000501817 0.000161046 20 O 0.000105033 0.000478293 -0.000242875 21 O 0.000160118 -0.000193057 0.000560101 22 O 0.000100443 -0.000329570 -0.000138134 23 H 0.000115163 -0.000269027 0.000259433 24 H -0.000298988 -0.000163034 0.000753759 25 H 0.000186511 -0.000470273 0.000078983 26 H -0.000656986 -0.000024808 -0.000246602 27 H 0.000446280 -0.000021557 -0.000489851 28 H -0.000042973 0.000372606 -0.000114630 29 H -0.000308997 0.000336470 0.000066317 30 H -0.000035689 -0.000450805 0.000029411 31 H -0.000450346 -0.000259718 -0.000021750 $VIB IVIB= 1 IATOM= 8 ICOORD= 3 E= -146.8777654466 -4.301445681E-04-5.196069765E-04 5.624151730E-04-8.010671101E-04 3.732913850E-04 -1.463238148E-03-2.859449073E-05-5.385902571E-04 4.026619141E-04-9.469284001E-05 -4.562599699E-04 4.126137906E-04 2.625610826E-04-7.214004267E-04-1.425990106E-03 2.443820459E-04 1.838196133E-04 9.371600578E-04-1.691899713E-05 1.273015491E-04 -4.932709905E-04 4.477363129E-04 7.088461755E-04 3.749592125E-05 1.255247719E-04 1.385332585E-05 1.288872297E-03-1.148554175E-04 5.412891287E-04-1.186707092E-03 6.267978109E-05-6.274035384E-05-3.115740587E-04-4.358284825E-05-1.935679918E-04 -2.408683531E-04 9.579622008E-05 5.588432239E-04-1.852718352E-04-2.804188188E-04 5.367307561E-04 6.598768871E-04 8.775798640E-05-5.247609558E-04 9.091190092E-04 4.642083575E-04-8.984655172E-05-2.460814387E-03 4.588408961E-04 2.051155184E-04 1.886753938E-03-1.413888465E-05 3.503460096E-04 1.555796256E-05 2.553574018E-04 5.018172168E-04 1.610457472E-04 1.050329866E-04 4.782930872E-04-2.428747098E-04 1.601175204E-04-1.930571591E-04 5.601011710E-04 1.004432805E-04-3.295703366E-04 -1.381342980E-04 1.151627094E-04-2.690273365E-04 2.594333852E-04-2.989882419E-04 -1.630341019E-04 7.537590141E-04 1.865109767E-04-4.702727681E-04 7.898257957E-05 -6.569858661E-04-2.480767427E-05-2.466021583E-04 4.462802717E-04-2.155724073E-05 -4.898508677E-04-4.297276048E-05 3.726062940E-04-1.146298320E-04-3.089970969E-04 3.364702750E-04 6.631744191E-05-3.568858929E-05-4.508050349E-04 2.941088393E-05 -4.503460715E-04-2.597184230E-04-2.175033686E-05 -2.572847956E+00-5.101486792E-01 1.052501650E-01 1 ATOM 9 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.792716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 77.57% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 77.57% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777015597 -146.8777015597 0.002484796 0.000652316 0 0 2 1 -146.8777246138 -0.0000230541 0.001415628 0.000161624 0 0 3 2 -146.8777281110 -0.0000034972 0.000445925 0.000052994 0 0 4 3 -146.8777283466 -0.0000002356 0.000612360 0.000037125 0 0 5 4 -146.8777284976 -0.0000001509 0.000270456 0.000016795 0 0 6 5 -146.8777285333 -0.0000000357 0.000342998 0.000010842 0 0 7 6 -146.8777285632 -0.0000000299 0.000185690 0.000013408 0 0 8 7 -146.8777285739 -0.0000000107 0.000190898 0.000011644 0 0 9 8 -146.8777285824 -0.0000000086 0.000131157 0.000007226 0 0 10 9 -146.8777285874 -0.0000000050 0.000101472 0.000004769 0 0 11 10 -146.8777285910 -0.0000000036 0.000076608 0.000003742 0 0 12 11 -146.8777285931 -0.0000000020 0.000052174 0.000002520 0 0 13 12 -146.8777285942 -0.0000000011 0.000027410 0.000001518 0 0 14 13 -146.8777285946 -0.0000000004 0.000018206 0.000001250 0 0 15 14 -146.8777285947 -0.0000000002 0.000013181 0.000000944 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-PM6 ENERGY IS -146.8777285947 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.35820 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.482 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 6.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.9 SECONDS, CPU UTILIZATION IS 76.54% STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.0 SECONDS, CPU UTILIZATION IS 76.56% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430360 -0.000519484 0.000563495 2 C -0.000796565 0.000377052 -0.001468175 3 C -0.000049673 -0.000524978 0.000395638 4 C -0.000094866 -0.000472252 0.000337016 5 C -0.000239162 -0.000691391 -0.000755329 6 C -0.000027190 0.000272637 0.000889190 7 C 0.000057607 0.000090118 -0.000536359 8 C -0.001099982 -0.000041819 -0.001524105 9 C 0.005759586 0.000018986 0.001913133 10 C -0.000812022 0.000131045 -0.001171680 11 O 0.000141126 0.000271587 -0.000305350 12 C -0.000029861 -0.000402182 -0.000304918 13 O 0.000099683 0.000574267 -0.000172208 14 C -0.000315732 0.000557544 0.000661359 15 C 0.000087284 -0.000545886 0.000910848 16 C 0.000485237 -0.000057597 -0.002458697 17 C 0.000454086 0.000180150 0.001890950 18 C -0.000013770 0.000326181 0.000013843 19 O 0.000092174 0.000042237 0.000709482 20 O -0.002402612 0.001764084 -0.000301244 21 O 0.000105296 -0.000217850 0.000559149 22 O 0.000092454 -0.000306996 -0.000136833 23 H 0.000113205 -0.000270076 0.000261154 24 H -0.000301169 -0.000168210 0.000760078 25 H 0.000185300 -0.000468273 0.000076347 26 H -0.000702879 -0.000074802 -0.000249713 27 H 0.000443933 -0.000015396 -0.000490253 28 H -0.000054212 0.000381177 -0.000116468 29 H -0.000279385 0.000523291 0.000043837 30 H -0.000017602 -0.000458089 0.000028869 31 H -0.000449927 -0.000275076 -0.000023057 $VIB IVIB= 1 IATOM= 9 ICOORD= 1 E= -146.8777285947 -4.303599506E-04-5.194841159E-04 5.634950352E-04-7.965652672E-04 3.770518379E-04 -1.468175497E-03-4.967293856E-05-5.249782923E-04 3.956376210E-04-9.486610641E-05 -4.722524912E-04 3.370164547E-04-2.391617810E-04-6.913907754E-04-7.553291438E-04 -2.719040841E-05 2.726371382E-04 8.891901501E-04 5.760673301E-05 9.011782259E-05 -5.363587097E-04-1.099982146E-03-4.181885927E-05-1.524104990E-03 5.759585523E-03 1.898557575E-05 1.913133146E-03-8.120220829E-04 1.310450836E-04-1.171680490E-03 1.411262913E-04 2.715869812E-04-3.053497123E-04-2.986055010E-05-4.021816995E-04 -3.049177094E-04 9.968275261E-05 5.742674606E-04-1.722080197E-04-3.157318386E-04 5.575442923E-04 6.613586965E-04 8.728377455E-05-5.458855331E-04 9.108476076E-04 4.852368119E-04-5.759690228E-05-2.458696784E-03 4.540863050E-04 1.801504764E-04 1.890950141E-03-1.377003180E-05 3.261808312E-04 1.384342465E-05 9.217377888E-05 4.223738825E-05 7.094817450E-04-2.402612371E-03 1.764083501E-03-3.012443239E-04 1.052960984E-04-2.178500779E-04 5.591489427E-04 9.245387521E-05-3.069955408E-04 -1.368326211E-04 1.132054880E-04-2.700757405E-04 2.611539343E-04-3.011694168E-04 -1.682096310E-04 7.600782082E-04 1.852998356E-04-4.682732553E-04 7.634735963E-05 -7.028791854E-04-7.480247964E-05-2.497127536E-04 4.439333201E-04-1.539639441E-05 -4.902534299E-04-5.421191781E-05 3.811772146E-04-1.164678124E-04-2.793850748E-04 5.232905109E-04 4.383740399E-05-1.760223727E-05-4.580886635E-04 2.886896305E-05 -4.499272825E-04-2.750756629E-04-2.305683706E-05 -2.574423830E+00-5.143771698E-01 8.878548145E-02 1 ATOM 9 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.589299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 6.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.0 SECONDS, CPU UTILIZATION IS 76.70% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.0 SECONDS, CPU UTILIZATION IS 76.70% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776927135 -146.8776927135 0.001988032 0.000527087 0 0 2 1 -146.8777133044 -0.0000205909 0.001816107 0.000162967 0 0 3 2 -146.8777173449 -0.0000040405 0.001412974 0.000126066 0 0 4 3 -146.8777183764 -0.0000010315 0.004166745 0.000101745 0 0 5 4 -146.8777201755 -0.0000017991 0.002162412 0.000076017 0 0 6 5 -146.8777207615 -0.0000005859 0.001511140 0.000050695 0 0 7 6 -146.8777210665 -0.0000003050 0.000509303 0.000028339 0 0 8 7 -146.8777211666 -0.0000001001 0.000357844 0.000023341 0 0 9 8 -146.8777212292 -0.0000000626 0.000365912 0.000025270 0 0 10 9 -146.8777212733 -0.0000000441 0.000443861 0.000020958 0 0 11 10 -146.8777213124 -0.0000000391 0.000379040 0.000013553 0 0 12 11 -146.8777213375 -0.0000000251 0.000208787 0.000009438 0 0 13 12 -146.8777213488 -0.0000000113 0.000059184 0.000004414 0 0 14 13 -146.8777213521 -0.0000000034 0.000026617 0.000002985 0 0 15 14 -146.8777213531 -0.0000000010 0.000019400 0.000001478 0 0 16 15 -146.8777213534 -0.0000000003 0.000015223 0.000000844 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777213534 AFTER 16 ITERATIONS HEAT OF FORMATION IS -186.35365 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.456 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 7.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.1 SECONDS, CPU UTILIZATION IS 76.79% STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.1 SECONDS, CPU UTILIZATION IS 76.81% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000439148 -0.000523567 0.000563737 2 C -0.000772830 0.000403402 -0.001468653 3 C -0.000048460 -0.000536873 0.000395427 4 C -0.000065218 -0.000489798 0.000336274 5 C 0.000291771 -0.000732261 -0.000754417 6 C 0.000227604 0.000314940 0.000889390 7 C 0.000018695 0.000083678 -0.000536349 8 C -0.000258769 0.000071083 -0.001522118 9 C 0.000190764 0.007350520 0.001908880 10 C -0.000266074 -0.002605464 -0.001172577 11 O 0.000478061 -0.000583373 -0.000300648 12 C -0.000672000 -0.000909407 -0.000304005 13 O 0.000091271 0.000556491 -0.000172133 14 C -0.000133353 0.000404478 0.000662757 15 C 0.000134004 -0.000623900 0.000912341 16 C 0.000564392 -0.000037219 -0.002465913 17 C 0.000371816 0.000251094 0.001893877 18 C -0.000051292 0.000572372 0.000014257 19 O -0.000100067 -0.000339880 0.000709358 20 O 0.000819436 -0.000650715 -0.000301442 21 O 0.000164235 -0.000188114 0.000561440 22 O 0.000066492 -0.000325469 -0.000136792 23 H 0.000116202 -0.000270792 0.000260994 24 H -0.000299922 -0.000171206 0.000760121 25 H 0.000187794 -0.000466161 0.000076152 26 H -0.000643934 0.000029705 -0.000249777 27 H 0.000446428 -0.000020282 -0.000490366 28 H -0.000041022 0.000370721 -0.000116548 29 H 0.000114616 -0.000229552 0.000040976 30 H -0.000044552 -0.000448979 0.000028715 31 H -0.000446940 -0.000255472 -0.000022957 $VIB IVIB= 1 IATOM= 9 ICOORD= 2 E= -146.8777213534 -4.391480007E-04-5.235666240E-04 5.637366868E-04-7.728296279E-04 4.034016356E-04 -1.468653453E-03-4.845990915E-05-5.368731057E-04 3.954271727E-04-6.521794785E-05 -4.897977917E-04 3.362740155E-04 2.917706752E-04-7.322611043E-04-7.544167039E-04 2.276041247E-04 3.149399683E-04 8.893903361E-04 1.869458988E-05 8.367758570E-05 -5.363494540E-04-2.587686523E-04 7.108305348E-05-1.522117784E-03 1.907635197E-04 7.350520373E-03 1.908880206E-03-2.660739109E-04-2.605463993E-03-1.172577287E-03 4.780605152E-04-5.833727514E-04-3.006475941E-04-6.720000241E-04-9.094068796E-04 -3.040053154E-04 9.127131785E-05 5.564913874E-04-1.721325943E-04-1.333525695E-04 4.044783168E-04 6.627565444E-04 1.340043029E-04-6.239000802E-04 9.123405846E-04 5.643924105E-04-3.721931227E-05-2.465913204E-03 3.718158864E-04 2.510941099E-04 1.893877266E-03-5.129200244E-05 5.723718746E-04 1.425663539E-05-1.000671700E-04 -3.398797949E-04 7.093580853E-04 8.194356883E-04-6.507152784E-04-3.014416066E-04 1.642348125E-04-1.881139749E-04 5.614400944E-04 6.649194503E-05-3.254690807E-04 -1.367917232E-04 1.162017117E-04-2.707921266E-04 2.609939663E-04-2.999224731E-04 -1.712059365E-04 7.601206180E-04 1.877942133E-04-4.661614235E-04 7.615163408E-05 -6.439337726E-04 2.970513191E-05-2.497769099E-04 4.464282100E-04-2.028198679E-05 -4.903664943E-04-4.102240004E-05 3.707210342E-04-1.165475679E-04 1.146156968E-04 -2.295521797E-04 4.097583363E-05-4.455165778E-05-4.489789478E-04 2.871503061E-05 -4.469395016E-04-2.554720988E-04-2.295701836E-05 -2.573892688E+00-5.102701684E-01 8.859404355E-02 1 ATOM 9 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.028735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.1 SECONDS, CPU UTILIZATION IS 76.92% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 7.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.1 SECONDS, CPU UTILIZATION IS 76.92% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777115632 -146.8777115632 0.002235245 0.000621792 0 0 2 1 -146.8777292537 -0.0000176905 0.001817609 0.000199887 0 0 3 2 -146.8777340719 -0.0000048182 0.000430845 0.000067846 0 0 4 3 -146.8777343291 -0.0000002572 0.000415817 0.000036497 0 0 5 4 -146.8777344332 -0.0000001041 0.000064632 0.000010419 0 0 6 5 -146.8777344397 -0.0000000065 0.000059223 0.000005007 0 0 7 6 -146.8777344423 -0.0000000026 0.000019791 0.000002581 0 0 8 7 -146.8777344427 -0.0000000004 0.000023157 0.000001575 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777344427 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.36187 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 7.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.2 SECONDS, CPU UTILIZATION IS 76.97% STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.2 SECONDS, CPU UTILIZATION IS 76.99% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429319 -0.000519812 0.000563765 2 C -0.000803117 0.000372699 -0.001468299 3 C -0.000028159 -0.000538527 0.000393207 4 C -0.000103536 -0.000457528 0.000355900 5 C 0.000256345 -0.000721062 -0.000670904 6 C 0.000244453 0.000195967 0.000893151 7 C -0.000016649 0.000128838 -0.000533034 8 C 0.000428719 0.000666573 -0.002115830 9 C 0.000153157 0.000033276 0.002832973 10 C -0.000115071 0.000554072 -0.001540894 11 O 0.000058949 -0.000065347 -0.000300502 12 C -0.000040491 -0.000193135 -0.000284669 13 O 0.000096559 0.000560334 -0.000170309 14 C -0.000281543 0.000536575 0.000668452 15 C 0.000088059 -0.000524378 0.000912609 16 C 0.000464076 -0.000089986 -0.002460681 17 C 0.000459111 0.000204823 0.001892264 18 C -0.000014775 0.000349133 0.000027168 19 O 0.000252084 0.000507870 0.000879785 20 O 0.000117522 0.000474337 -0.000551625 21 O 0.000160072 -0.000193065 0.000560123 22 O 0.000100213 -0.000329495 -0.000136551 23 H 0.000115196 -0.000268936 0.000259243 24 H -0.000298842 -0.000163347 0.000760647 25 H 0.000186005 -0.000470081 0.000074616 26 H -0.000656938 -0.000024668 -0.000251208 27 H 0.000446256 -0.000021524 -0.000491179 28 H -0.000042913 0.000372697 -0.000116711 29 H -0.000309482 0.000334262 0.000013485 30 H -0.000035641 -0.000450798 0.000028665 31 H -0.000450300 -0.000259767 -0.000023658 $VIB IVIB= 1 IATOM= 9 ICOORD= 3 E= -146.8777344427 -4.293194728E-04-5.198118944E-04 5.637646577E-04-8.031171320E-04 3.726990084E-04 -1.468298819E-03-2.815942871E-05-5.385268283E-04 3.932068919E-04-1.035358899E-04 -4.575284661E-04 3.558998691E-04 2.563449591E-04-7.210616329E-04-6.709035519E-04 2.444530431E-04 1.959674305E-04 8.931512707E-04-1.664899131E-05 1.288382699E-04 -5.330340510E-04 4.287194209E-04 6.665730799E-04-2.115829711E-03 1.531567664E-04 3.327565461E-05 2.832972912E-03-1.150714006E-04 5.540716151E-04-1.540893938E-03 5.894890619E-05-6.534680610E-05-3.005023771E-04-4.049109475E-05-1.931351864E-04 -2.846685894E-04 9.655949104E-05 5.603338754E-04-1.703091882E-04-2.815425089E-04 5.365749957E-04 6.684521952E-04 8.805873132E-05-5.243777777E-04 9.126093167E-04 4.640757841E-04-8.998618102E-05-2.460681261E-03 4.591109804E-04 2.048230460E-04 1.892264403E-03-1.477499492E-05 3.491327495E-04 2.716835867E-05 2.520837598E-04 5.078697388E-04 8.797850955E-04 1.175222222E-04 4.743369304E-04-5.516246305E-04 1.600722786E-04-1.930652103E-04 5.601225245E-04 1.002126693E-04-3.294945548E-04 -1.365509001E-04 1.151960532E-04-2.689355150E-04 2.592433365E-04-2.988419284E-04 -1.633468306E-04 7.606467946E-04 1.860053589E-04-4.700807805E-04 7.461608184E-05 -6.569377897E-04-2.466820249E-05-2.512078525E-04 4.462557589E-04-2.152422199E-05 -4.911789713E-04-4.291306954E-05 3.726966968E-04-1.167114922E-04-3.094817546E-04 3.342623854E-04 1.348463336E-05-3.564088746E-05-4.507980118E-04 2.866532710E-05 -4.502998396E-04-2.597673760E-04-2.365833566E-05 -2.572714245E+00-5.100491588E-01 8.502896777E-02 1 ATOM 10 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.934114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 7.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.2 SECONDS, CPU UTILIZATION IS 77.12% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 7.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.2 SECONDS, CPU UTILIZATION IS 77.12% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777077806 -146.8777077806 0.001885329 0.000688830 0 0 2 1 -146.8777288469 -0.0000210663 0.001257890 0.000148736 0 0 3 2 -146.8777318800 -0.0000030332 0.000419067 0.000066142 0 0 4 3 -146.8777321168 -0.0000002367 0.000534796 0.000046345 0 0 5 4 -146.8777322779 -0.0000001611 0.000321772 0.000022779 0 0 6 5 -146.8777323252 -0.0000000474 0.000649471 0.000018551 0 0 7 6 -146.8777323876 -0.0000000623 0.000411156 0.000016258 0 0 8 7 -146.8777324172 -0.0000000296 0.000315480 0.000016406 0 0 9 8 -146.8777324376 -0.0000000204 0.000148487 0.000012737 0 0 10 9 -146.8777324473 -0.0000000097 0.000119333 0.000008164 0 0 11 10 -146.8777324529 -0.0000000056 0.000077754 0.000004672 0 0 12 11 -146.8777324555 -0.0000000025 0.000050764 0.000002798 0 0 13 12 -146.8777324567 -0.0000000012 0.000034908 0.000002703 0 0 14 13 -146.8777324572 -0.0000000006 0.000030661 0.000002542 0 0 15 14 -146.8777324576 -0.0000000003 0.000022218 0.000001622 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-PM6 ENERGY IS -146.8777324576 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.36062 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.484 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 7.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.3 SECONDS, CPU UTILIZATION IS 77.26% STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.3 SECONDS, CPU UTILIZATION IS 77.29% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000425052 -0.000527869 0.000563134 2 C -0.000806619 0.000404276 -0.001466954 3 C -0.000044768 -0.000524964 0.000395463 4 C -0.000087577 -0.000492039 0.000336877 5 C 0.000187922 -0.000749842 -0.000755101 6 C -0.000619819 0.000319099 0.000896580 7 C 0.000054452 0.000063852 -0.000537401 8 C 0.000588550 0.000445503 -0.001505927 9 C -0.000557892 -0.000119857 0.001898460 10 C 0.005242906 0.001066148 -0.001177257 11 O -0.001403054 0.000736529 -0.000296403 12 C -0.001743697 -0.001118933 -0.000313115 13 O 0.000106594 0.000571519 -0.000172296 14 C -0.000932680 0.000514202 0.000658112 15 C 0.000064345 -0.000403094 0.000910708 16 C 0.000363928 -0.000159818 -0.002459688 17 C 0.000553476 0.000192098 0.001891066 18 C -0.000071238 -0.000031758 0.000012510 19 O 0.000185307 0.000459977 0.000711774 20 O 0.000151346 0.000780090 -0.000303288 21 O 0.000206793 -0.000170380 0.000560448 22 O 0.000113950 -0.000344425 -0.000136862 23 H 0.000107737 -0.000273432 0.000261247 24 H -0.000302688 -0.000161714 0.000760128 25 H 0.000181584 -0.000471173 0.000076364 26 H -0.000684976 -0.000017832 -0.000249930 27 H 0.000447338 -0.000027465 -0.000490342 28 H -0.000019203 0.000377897 -0.000116597 29 H -0.000359617 0.000365520 0.000042681 30 H -0.000044467 -0.000446151 0.000028750 31 H -0.000452882 -0.000255964 -0.000023143 $VIB IVIB= 1 IATOM= 10 ICOORD= 1 E= -146.8777324576 -4.250519859E-04-5.278689152E-04 5.631338538E-04-8.066187005E-04 4.042761289E-04 -1.466953516E-03-4.476830948E-05-5.249639306E-04 3.954625237E-04-8.757653691E-05 -4.920387181E-04 3.368768330E-04 1.879223042E-04-7.498420418E-04-7.551011677E-04 -6.198190927E-04 3.190992314E-04 8.965804056E-04 5.445178719E-05 6.385164374E-05 -5.374005483E-04 5.885501563E-04 4.455030033E-04-1.505927041E-03-5.578916880E-04 -1.198565584E-04 1.898459761E-03 5.242906176E-03 1.066148387E-03-1.177256584E-03 -1.403053721E-03 7.365289253E-04-2.964027740E-04-1.743697275E-03-1.118933425E-03 -3.131147430E-04 1.065939157E-04 5.715185277E-04-1.722958468E-04-9.326799981E-04 5.142018596E-04 6.581120763E-04 6.434451661E-05-4.030936614E-04 9.107083745E-04 3.639283762E-04-1.598175581E-04-2.459688148E-03 5.534760208E-04 1.920984699E-04 1.891066044E-03-7.123845081E-05-3.175845460E-05 1.251001716E-05 1.853070764E-04 4.599765802E-04 7.117742455E-04 1.513459074E-04 7.800904028E-04-3.032884804E-04 2.067930545E-04-1.703804520E-04 5.604484611E-04 1.139502088E-04-3.444253562E-04 -1.368615503E-04 1.077367447E-04-2.734319973E-04 2.612465822E-04-3.026882690E-04 -1.617138281E-04 7.601279168E-04 1.815843046E-04-4.711729150E-04 7.636420292E-05 -6.849759992E-04-1.783208567E-05-2.499303416E-04 4.473380313E-04-2.746479471E-05 -4.903421903E-04-1.920314187E-05 3.778970740E-04-1.165969224E-04-3.596170206E-04 3.655199302E-04 4.268147255E-05-4.446656180E-05-4.461512282E-04 2.875000750E-05 -4.528818294E-04-2.559642439E-04-2.314292320E-05 -2.564706836E+00-5.114937801E-01 8.874042466E-02 1 ATOM 10 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 0.008888 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 7.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.3 SECONDS, CPU UTILIZATION IS 77.20% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 7.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.3 SECONDS, CPU UTILIZATION IS 77.20% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776886993 -146.8776886993 0.002045423 0.000489501 0 0 2 1 -146.8777099919 -0.0000212925 0.001935513 0.000189543 0 0 3 2 -146.8777149146 -0.0000049227 0.001288437 0.000145789 0 0 4 3 -146.8777159926 -0.0000010780 0.003608687 0.000109095 0 0 5 4 -146.8777177494 -0.0000017568 0.002053680 0.000074471 0 0 6 5 -146.8777183593 -0.0000006100 0.001864124 0.000061231 0 0 7 6 -146.8777187753 -0.0000004160 0.000577388 0.000032477 0 0 8 7 -146.8777189065 -0.0000001311 0.000347047 0.000028409 0 0 9 8 -146.8777189758 -0.0000000693 0.000356926 0.000027163 0 0 10 9 -146.8777190229 -0.0000000471 0.000455386 0.000022206 0 0 11 10 -146.8777190649 -0.0000000421 0.000359261 0.000017046 0 0 12 11 -146.8777190897 -0.0000000247 0.000190644 0.000013570 0 0 13 12 -146.8777191005 -0.0000000108 0.000066808 0.000006521 0 0 14 13 -146.8777191042 -0.0000000037 0.000039490 0.000002669 0 0 15 14 -146.8777191054 -0.0000000012 0.000020636 0.000001679 0 0 16 15 -146.8777191057 -0.0000000003 0.000009846 0.000000774 0 0 17 16 -146.8777191058 -0.0000000001 0.000006899 0.000000368 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-PM6 ENERGY IS -146.8777191058 AFTER 17 ITERATIONS HEAT OF FORMATION IS -186.35224 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.502 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 7.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 76.62% STEP CPU TIME = 0.00 TOTAL CPU TIME = 7.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 76.54% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000433454 -0.000508212 0.000563861 2 C -0.000827397 0.000330621 -0.001468753 3 C 0.000005413 -0.000541705 0.000394234 4 C -0.000145810 -0.000431598 0.000339969 5 C 0.000291152 -0.000633962 -0.000753484 6 C 0.000352884 0.000226963 0.000875689 7 C -0.000166707 0.000178923 -0.000530221 8 C 0.000008379 0.000180351 -0.001501622 9 C -0.000269504 -0.002968409 0.001906647 10 C 0.000370272 0.007236945 -0.001173254 11 O 0.000988327 -0.001430254 -0.000309105 12 C -0.000675415 -0.001132960 -0.000310166 13 O 0.000096001 0.000563392 -0.000171669 14 C -0.000515267 0.000735252 0.000661087 15 C 0.000058988 -0.000399223 0.000910202 16 C 0.000332139 -0.000164794 -0.002455940 17 C 0.000596133 0.000116014 0.001889535 18 C -0.000273568 -0.000324576 0.000010932 19 O 0.000237340 0.000649831 0.000710272 20 O 0.000658084 -0.000217395 -0.000301191 21 O 0.000172090 -0.000189906 0.000559225 22 O 0.000139214 -0.000339147 -0.000136937 23 H 0.000119629 -0.000265400 0.000260584 24 H -0.000296791 -0.000162177 0.000761672 25 H 0.000185785 -0.000472039 0.000075934 26 H -0.000646893 -0.000039230 -0.000249626 27 H 0.000440706 -0.000023964 -0.000490325 28 H -0.000049631 0.000355704 -0.000116757 29 H -0.000271002 0.000378833 0.000043548 30 H -0.000029277 -0.000450264 0.000028818 31 H -0.000451820 -0.000257614 -0.000023159 $VIB IVIB= 1 IATOM= 10 ICOORD= 2 E= -146.8777191058 -4.334539967E-04-5.082118446E-04 5.638609795E-04-8.273967024E-04 3.306214901E-04 -1.468752613E-03 5.412639870E-06-5.417049842E-04 3.942343884E-04-1.458096731E-04 -4.315975355E-04 3.399686958E-04 2.911520020E-04-6.339624320E-04-7.534836788E-04 3.528844752E-04 2.269633795E-04 8.756888133E-04-1.667067941E-04 1.789226470E-04 -5.302208921E-04 8.378746270E-06 1.803506613E-04-1.501622248E-03-2.695040379E-04 -2.968409182E-03 1.906646908E-03 3.702722348E-04 7.236945498E-03-1.173254077E-03 9.883265720E-04-1.430253596E-03-3.091053990E-04-6.754154939E-04-1.132959639E-03 -3.101663759E-04 9.600068088E-05 5.633921234E-04-1.716690891E-04-5.152665189E-04 7.352516398E-04 6.610874097E-04 5.898835657E-05-3.992226882E-04 9.102015564E-04 3.321390058E-04-1.647944828E-04-2.455939881E-03 5.961331941E-04 1.160136364E-04 1.889534855E-03-2.735681303E-04-3.245755820E-04 1.093224578E-05 2.373397509E-04 6.498310744E-04 7.102724097E-04 6.580841545E-04-2.173951820E-04-3.011906986E-04 1.720900130E-04-1.899059173E-04 5.592246359E-04 1.392135104E-04-3.391468388E-04 -1.369371142E-04 1.196294021E-04-2.654003462E-04 2.605843455E-04-2.967907205E-04 -1.621774266E-04 7.616721334E-04 1.857851293E-04-4.720385250E-04 7.593365454E-05 -6.468927150E-04-3.923038554E-05-2.496255075E-04 4.407060322E-04-2.396447280E-05 -4.903250439E-04-4.963137716E-05 3.557037073E-04-1.167566299E-04-2.710020509E-04 3.788329751E-04 4.354759560E-05-2.927737920E-05-4.502641871E-04 2.881759947E-05 -4.518203098E-04-2.576135845E-04-2.315897795E-05 -2.571962002E+00-5.066311336E-01 8.871211767E-02 1 ATOM 10 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.041457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 76.64% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 7.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 76.64% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777424734 -146.8777424734 0.002302063 0.000598559 0 0 2 1 -146.8777595558 -0.0000170824 0.001873988 0.000203950 0 0 3 2 -146.8777643544 -0.0000047986 0.000462771 0.000068433 0 0 4 3 -146.8777646353 -0.0000002809 0.000441426 0.000035350 0 0 5 4 -146.8777647489 -0.0000001136 0.000063000 0.000013742 0 0 6 5 -146.8777647570 -0.0000000081 0.000057610 0.000008888 0 0 7 6 -146.8777647609 -0.0000000039 0.000016307 0.000003029 0 0 8 7 -146.8777647614 -0.0000000005 0.000014488 0.000001821 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777647614 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.38089 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 7.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 76.79% STEP CPU TIME = 0.00 TOTAL CPU TIME = 7.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.7 SECONDS, CPU UTILIZATION IS 76.71% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429159 -0.000519740 0.000562309 2 C -0.000802838 0.000371988 -0.001458734 3 C -0.000027980 -0.000538584 0.000394561 4 C -0.000103226 -0.000456747 0.000341025 5 C 0.000255577 -0.000719280 -0.000745768 6 C 0.000252640 0.000191257 0.000828817 7 C -0.000016629 0.000130543 -0.000518815 8 C 0.000443964 0.000670673 -0.001514246 9 C 0.000145279 0.000030097 0.001537875 10 C -0.000114837 0.000541518 -0.000152523 11 O 0.000063038 -0.000063786 -0.000554276 12 C -0.000049715 -0.000196029 -0.000822468 13 O 0.000096459 0.000559991 -0.000173224 14 C -0.000283361 0.000536277 0.000688076 15 C 0.000087493 -0.000524639 0.000947107 16 C 0.000463718 -0.000089704 -0.002454815 17 C 0.000459526 0.000204817 0.001934127 18 C -0.000015334 0.000347438 0.000038088 19 O 0.000255641 0.000516724 0.000738267 20 O 0.000105241 0.000481081 -0.000298155 21 O 0.000160200 -0.000193013 0.000554548 22 O 0.000100205 -0.000329516 -0.000136516 23 H 0.000115283 -0.000268918 0.000260130 24 H -0.000298945 -0.000163154 0.000758925 25 H 0.000186109 -0.000470150 0.000076709 26 H -0.000656928 -0.000024619 -0.000255524 27 H 0.000446249 -0.000021569 -0.000491021 28 H -0.000042852 0.000372642 -0.000126175 29 H -0.000308838 0.000334955 0.000036058 30 H -0.000035666 -0.000450789 0.000028213 31 H -0.000450314 -0.000259763 -0.000022576 $VIB IVIB= 1 IATOM= 10 ICOORD= 3 E= -146.8777647614 -4.291591670E-04-5.197404086E-04 5.623092579E-04-8.028375670E-04 3.719875884E-04 -1.458734287E-03-2.797968835E-05-5.385835643E-04 3.945607794E-04-1.032256412E-04 -4.567473152E-04 3.410247766E-04 2.555772311E-04-7.192804822E-04-7.457680520E-04 2.526403873E-04 1.912570579E-04 8.288174540E-04-1.662940447E-05 1.305427177E-04 -5.188153351E-04 4.439635672E-04 6.706729859E-04-1.514245621E-03 1.452794098E-04 3.009737690E-05 1.537875051E-03-1.148370080E-04 5.415176365E-04-1.525234880E-04 6.303779018E-05-6.378597314E-05-5.542756023E-04-4.971480987E-05-1.960292087E-04 -8.224681275E-04 9.645867803E-05 5.599905425E-04-1.732240143E-04-2.833606186E-04 5.362774631E-04 6.880763495E-04 8.749259583E-05-5.246389682E-04 9.471073862E-04 4.637184976E-04-8.970432806E-05-2.454814975E-03 4.595258154E-04 2.048165980E-04 1.934127480E-03-1.533423793E-05 3.474381671E-04 3.808757397E-05 2.556410877E-04 5.167244283E-04 7.382674310E-04 1.052410536E-04 4.810813313E-04-2.981547661E-04 1.602004384E-04-1.930128166E-04 5.545482911E-04 1.002052121E-04-3.295158630E-04 -1.365160195E-04 1.152828342E-04-2.689182098E-04 2.601295648E-04-2.989451186E-04 -1.631540478E-04 7.589247510E-04 1.861086597E-04-4.701496830E-04 7.670906373E-05 -6.569281364E-04-2.461880380E-05-2.555239906E-04 4.462488013E-04-2.156891056E-05 -4.910205645E-04-4.285213264E-05 3.726424047E-04-1.261745879E-04-3.088384244E-04 3.349545210E-04 3.605806750E-05-3.566588988E-05-4.507893680E-04 2.821255091E-05 -4.503142152E-04-2.597628682E-04-2.257639708E-05 -2.572787311E+00-5.100841484E-01 9.244273266E-02 1 ATOM 11 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.300965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 7.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.7 SECONDS, CPU UTILIZATION IS 76.84% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 7.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.7 SECONDS, CPU UTILIZATION IS 76.84% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777066837 -146.8777066837 0.001864610 0.000869056 0 0 2 1 -146.8777284498 -0.0000217661 0.001416188 0.000174835 0 0 3 2 -146.8777312028 -0.0000027529 0.000535916 0.000060832 0 0 4 3 -146.8777314758 -0.0000002730 0.000779697 0.000044554 0 0 5 4 -146.8777316721 -0.0000001964 0.000286702 0.000020298 0 0 6 5 -146.8777317155 -0.0000000433 0.000321643 0.000016448 0 0 7 6 -146.8777317504 -0.0000000349 0.000230885 0.000013451 0 0 8 7 -146.8777317663 -0.0000000159 0.000303226 0.000010337 0 0 9 8 -146.8777317797 -0.0000000134 0.000233046 0.000006181 0 0 10 9 -146.8777317867 -0.0000000070 0.000185153 0.000005447 0 0 11 10 -146.8777317908 -0.0000000042 0.000114096 0.000003865 0 0 12 11 -146.8777317929 -0.0000000020 0.000060204 0.000002231 0 0 13 12 -146.8777317938 -0.0000000009 0.000020417 0.000001275 0 0 14 13 -146.8777317940 -0.0000000003 0.000006555 0.000000733 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777317940 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.36021 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.479 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 7.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.8 SECONDS, CPU UTILIZATION IS 76.45% STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 76.39% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000442422 -0.000491125 0.000564623 2 C -0.000824295 0.000282944 -0.001470755 3 C 0.000026915 -0.000552386 0.000393729 4 C -0.000156355 -0.000389326 0.000341463 5 C 0.000250144 -0.000940658 -0.000750228 6 C -0.001380392 -0.001188465 0.000893410 7 C -0.000940903 0.000391958 -0.000507321 8 C -0.000000763 0.000644895 -0.001504250 9 C 0.000224292 0.000438853 0.001897765 10 C -0.001630917 0.001474389 -0.001174604 11 O 0.005199398 -0.000096513 -0.000352733 12 C -0.000688364 -0.000199939 -0.000303059 13 O 0.000076700 0.000552522 -0.000171071 14 C -0.000277932 0.000497597 0.000662121 15 C 0.000093811 -0.000552160 0.000911182 16 C 0.000488914 -0.000065635 -0.002461284 17 C 0.000445237 0.000204470 0.001891835 18 C -0.000038276 0.000357086 0.000014171 19 O 0.000325319 0.000551241 0.000711892 20 O 0.000055138 0.000592129 -0.000300791 21 O 0.000141883 -0.000201274 0.000560206 22 O 0.000079643 -0.000321314 -0.000136840 23 H 0.000133341 -0.000257072 0.000260117 24 H -0.000298419 -0.000167607 0.000763242 25 H 0.000193413 -0.000468101 0.000075501 26 H -0.000648403 -0.000021025 -0.000249743 27 H 0.000445778 -0.000016242 -0.000490313 28 H -0.000047937 0.000363241 -0.000116558 29 H -0.000327293 0.000293195 0.000042561 30 H -0.000030386 -0.000451744 0.000028763 31 H -0.000446868 -0.000263934 -0.000023028 $VIB IVIB= 1 IATOM= 11 ICOORD= 1 E= -146.8777317940 -4.424217761E-04-4.911250131E-04 5.646233105E-04-8.242951209E-04 2.829438440E-04 -1.470754937E-03 2.691476497E-05-5.523859049E-04 3.937286156E-04-1.563547320E-04 -3.893255342E-04 3.414626916E-04 2.501436406E-04-9.406575324E-04-7.502281540E-04 -1.380391548E-03-1.188464624E-03 8.934096611E-04-9.409027703E-04 3.919578709E-04 -5.073207319E-04-7.633112062E-07 6.448950063E-04-1.504249784E-03 2.242918914E-04 4.388527573E-04 1.897764941E-03-1.630917384E-03 1.474389478E-03-1.174604491E-03 5.199397931E-03-9.651263501E-05-3.527334397E-04-6.883638014E-04-1.999394887E-04 -3.030587686E-04 7.670006502E-05 5.525219282E-04-1.710712770E-04-2.779321772E-04 4.975968235E-04 6.621205283E-04 9.381100598E-05-5.521599576E-04 9.111815331E-04 4.889137459E-04-6.563474594E-05-2.461284399E-03 4.452366914E-04 2.044697429E-04 1.891835312E-03-3.827643895E-05 3.570863556E-04 1.417051294E-05 3.253193069E-04 5.512409014E-04 7.118922926E-04 5.513799676E-05 5.921287578E-04-3.007911927E-04 1.418828779E-04-2.012735498E-04 5.602057327E-04 7.964292313E-05-3.213140715E-04 -1.368402309E-04 1.333413742E-04-2.570722113E-04 2.601170826E-04-2.984186701E-04 -1.676069328E-04 7.632416274E-04 1.934128295E-04-4.681013565E-04 7.550139043E-05 -6.484031735E-04-2.102516629E-05-2.497428360E-04 4.457777277E-04-1.624171398E-05 -4.903129448E-04-4.793698528E-05 3.632408283E-04-1.165575431E-04-3.272931068E-04 2.931945704E-04 4.256077156E-05-3.038596658E-05-4.517440785E-04 2.876274245E-05 -4.468678098E-04-2.639343481E-04-2.302801684E-05 -2.580915412E+00-5.098574846E-01 8.860816057E-02 1 ATOM 11 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.437719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 76.42% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 7.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 76.34% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777252669 -146.8777252669 0.002070430 0.000656148 0 0 2 1 -146.8777389090 -0.0000136421 0.002185212 0.000232180 0 0 3 2 -146.8777417537 -0.0000028447 0.000404898 0.000046627 0 0 4 3 -146.8777418711 -0.0000001174 0.000219143 0.000022866 0 0 5 4 -146.8777419004 -0.0000000292 0.000029309 0.000005667 0 0 6 5 -146.8777419026 -0.0000000022 0.000045199 0.000004428 0 0 7 6 -146.8777419041 -0.0000000015 0.000039274 0.000002971 0 0 8 7 -146.8777419048 -0.0000000007 0.000066092 0.000001967 0 0 9 8 -146.8777419055 -0.0000000008 0.000047993 0.000001291 0 0 10 9 -146.8777419059 -0.0000000004 0.000035082 0.000001215 0 0 11 10 -146.8777419061 -0.0000000002 0.000020102 0.000000794 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777419061 AFTER 11 ITERATIONS HEAT OF FORMATION IS -186.36655 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 7.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 76.38% STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 76.40% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000402435 -0.000511677 0.000563237 2 C -0.000820332 0.000304266 -0.001470970 3 C -0.000019226 -0.000519717 0.000395017 4 C -0.000093487 -0.000495230 0.000335426 5 C -0.000061070 -0.001083846 -0.000751699 6 C -0.000560978 -0.001176649 0.000895649 7 C 0.000087232 0.000331251 -0.000534418 8 C 0.000429160 0.000724914 -0.001505031 9 C 0.000475909 -0.000489337 0.001897704 10 C 0.000692628 -0.000825953 -0.001182207 11 O 0.000068113 0.003303824 -0.000310821 12 C -0.000100853 -0.000022536 -0.000303115 13 O 0.000081113 0.000570563 -0.000171291 14 C -0.000315899 0.000522670 0.000661575 15 C 0.000090223 -0.000523377 0.000911191 16 C 0.000466081 -0.000083822 -0.002460970 17 C 0.000462641 0.000202867 0.001891829 18 C -0.000037065 0.000340390 0.000014013 19 O 0.000263648 0.000492407 0.000712555 20 O 0.000080747 0.000437389 -0.000301849 21 O 0.000154353 -0.000194955 0.000560198 22 O 0.000091030 -0.000324752 -0.000136806 23 H 0.000118901 -0.000265869 0.000261000 24 H -0.000305065 -0.000164239 0.000762041 25 H 0.000187891 -0.000472719 0.000075922 26 H -0.000658182 -0.000032269 -0.000249786 27 H 0.000446275 -0.000020331 -0.000490324 28 H -0.000039477 0.000358250 -0.000116611 29 H -0.000298694 0.000333377 0.000042818 30 H -0.000033530 -0.000451424 0.000028786 31 H -0.000449653 -0.000263468 -0.000023062 $VIB IVIB= 1 IATOM= 11 ICOORD= 2 E= -146.8777419061 -4.024352271E-04-5.116767893E-04 5.632374185E-04-8.203318776E-04 3.042662208E-04 -1.470970334E-03-1.922623293E-05-5.197165984E-04 3.950166646E-04-9.348683521E-05 -4.952304871E-04 3.354258229E-04-6.107029437E-05-1.083845586E-03-7.516992231E-04 -5.609782378E-04-1.176648919E-03 8.956491216E-04 8.723162981E-05 3.312511369E-04 -5.344178906E-04 4.291599988E-04 7.249141933E-04-1.505031414E-03 4.759094576E-04 -4.893372546E-04 1.897703760E-03 6.926279347E-04-8.259528904E-04-1.182206995E-03 6.811340999E-05 3.303823604E-03-3.108206442E-04-1.008528068E-04-2.253568619E-05 -3.031147991E-04 8.111315657E-05 5.705630806E-04-1.712905418E-04-3.158993538E-04 5.226701979E-04 6.615745795E-04 9.022298329E-05-5.233767187E-04 9.111911472E-04 4.660809399E-04-8.382241700E-05-2.460969554E-03 4.626412846E-04 2.028670460E-04 1.891829463E-03-3.706477356E-05 3.403896937E-04 1.401260244E-05 2.636480635E-04 4.924071706E-04 7.125546561E-04 8.074723765E-05 4.373891503E-04-3.018493478E-04 1.543530085E-04-1.949547734E-04 5.601975809E-04 9.102952310E-05-3.247519512E-04 -1.368064763E-04 1.189010086E-04-2.658688234E-04 2.610000088E-04-3.050646375E-04 -1.642387669E-04 7.620408683E-04 1.878911772E-04-4.727193439E-04 7.592219401E-05 -6.581817991E-04-3.226871429E-05-2.497857982E-04 4.462754497E-04-2.033138953E-05 -4.903238152E-04-3.947741780E-05 3.582500874E-04-1.166106377E-04-2.986942724E-04 3.333768582E-04 4.281803657E-05-3.352991206E-05-4.514236418E-04 2.878580864E-05 -4.496525854E-04-2.634676884E-04-2.306226219E-05 -2.572774030E+00-5.145281971E-01 8.874250610E-02 1 ATOM 11 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.029449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 76.42% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 7.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 76.42% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777404259 -146.8777404259 0.002358621 0.000795360 0 0 2 1 -146.8777555061 -0.0000150802 0.001991678 0.000361335 0 0 3 2 -146.8777593599 -0.0000038538 0.000113959 0.000057215 0 0 4 3 -146.8777594216 -0.0000000617 0.000070991 0.000019674 0 0 5 4 -146.8777594359 -0.0000000143 0.000017001 0.000003726 0 0 6 5 -146.8777594369 -0.0000000010 0.000015720 0.000002678 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777594369 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37755 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 7.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.1 SECONDS, CPU UTILIZATION IS 76.37% STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.1 SECONDS, CPU UTILIZATION IS 76.39% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429022 -0.000520437 0.000561893 2 C -0.000802297 0.000373749 -0.001447329 3 C -0.000028483 -0.000538861 0.000397444 4 C -0.000102243 -0.000458769 0.000378408 5 C 0.000249441 -0.000722727 -0.000686943 6 C 0.000258899 0.000217941 0.000560902 7 C 0.000005992 0.000123500 -0.000495385 8 C 0.000455528 0.000670770 -0.001515155 9 C 0.000139104 0.000027104 0.001902688 10 C -0.000105596 0.000528122 -0.001430994 11 O 0.000010158 -0.000064094 0.000036548 12 C -0.000042032 -0.000194428 -0.000280927 13 O 0.000096702 0.000559966 -0.000170609 14 C -0.000280365 0.000536909 0.000669508 15 C 0.000087646 -0.000524811 0.000912191 16 C 0.000464212 -0.000089816 -0.002462310 17 C 0.000458778 0.000205002 0.001891287 18 C -0.000014165 0.000350422 0.000019791 19 O 0.000254409 0.000517599 0.000707619 20 O 0.000109833 0.000476297 -0.000256324 21 O 0.000160096 -0.000193086 0.000560816 22 O 0.000100509 -0.000329546 -0.000136301 23 H 0.000114765 -0.000269130 0.000256721 24 H -0.000299151 -0.000163164 0.000748641 25 H 0.000185874 -0.000470255 0.000073826 26 H -0.000657110 -0.000024967 -0.000251158 27 H 0.000446271 -0.000021582 -0.000490608 28 H -0.000043067 0.000372570 -0.000118026 29 H -0.000308634 0.000336284 0.000058787 30 H -0.000035682 -0.000450816 0.000028584 31 H -0.000450367 -0.000259745 -0.000023586 $VIB IVIB= 1 IATOM= 11 ICOORD= 3 E= -146.8777594369 -4.290219394E-04-5.204369477E-04 5.618925092E-04-8.022974730E-04 3.737488236E-04 -1.447329123E-03-2.848323831E-05-5.388612366E-04 3.974444225E-04-1.022433738E-04 -4.587693383E-04 3.784079446E-04 2.494406266E-04-7.227268677E-04-6.869427174E-04 2.588990601E-04 2.179405642E-04 5.609015822E-04 5.991629146E-06 1.234995017E-04 -4.953848265E-04 4.555277957E-04 6.707695421E-04-1.515154862E-03 1.391041291E-04 2.710441465E-05 1.902688387E-03-1.055964465E-04 5.281216261E-04-1.430993657E-03 1.015780218E-05-6.409390365E-05 3.654776009E-05-4.203243795E-05-1.944284189E-04 -2.809266251E-04 9.670178258E-05 5.599664000E-04-1.706090292E-04-2.803649698E-04 5.369094570E-04 6.695081821E-04 8.764640666E-05-5.248107830E-04 9.121907670E-04 4.642123241E-04-8.981608035E-05-2.462310448E-03 4.587781826E-04 2.050018562E-04 1.891286621E-03-1.416481711E-05 3.504222872E-04 1.979091199E-05 2.544087456E-04 5.175994263E-04 7.076194070E-04 1.098328424E-04 4.762969003E-04-2.563240299E-04 1.600959449E-04-1.930863112E-04 5.608158951E-04 1.005087722E-04-3.295462696E-04 -1.363005588E-04 1.147652428E-04-2.691298770E-04 2.567209663E-04-2.991514703E-04 -1.631637843E-04 7.486414410E-04 1.858741697E-04-4.702549105E-04 7.382625328E-05 -6.571102016E-04-2.496729834E-05-2.511584468E-04 4.462714561E-04-2.158230429E-05 -4.906078593E-04-4.306699442E-05 3.725700781E-04-1.180260675E-04-3.086339679E-04 3.362839814E-04 5.878721648E-05-3.568248608E-05-4.508159144E-04 2.858370552E-05 -4.503670964E-04-2.597446129E-04-2.358572094E-05 -2.572686909E+00-5.101076386E-01 8.214380222E-02 1 ATOM 12 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.167229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.1 SECONDS, CPU UTILIZATION IS 76.49% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 7.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.1 SECONDS, CPU UTILIZATION IS 76.49% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777039693 -146.8777039693 0.001744061 0.000378210 0 0 2 1 -146.8777212740 -0.0000173048 0.001675985 0.000177961 0 0 3 2 -146.8777249861 -0.0000037120 0.000659571 0.000106163 0 0 4 3 -146.8777254072 -0.0000004211 0.001007854 0.000073067 0 0 5 4 -146.8777257757 -0.0000003685 0.000328933 0.000029013 0 0 6 5 -146.8777258546 -0.0000000788 0.000704053 0.000029715 0 0 7 6 -146.8777259699 -0.0000001153 0.000540550 0.000028278 0 0 8 7 -146.8777260357 -0.0000000658 0.000570358 0.000024131 0 0 9 8 -146.8777260909 -0.0000000552 0.000332811 0.000014973 0 0 10 9 -146.8777261160 -0.0000000251 0.000157842 0.000009636 0 0 11 10 -146.8777261256 -0.0000000096 0.000071080 0.000005120 0 0 12 11 -146.8777261281 -0.0000000025 0.000044176 0.000003524 0 0 13 12 -146.8777261289 -0.0000000008 0.000037259 0.000002543 0 0 14 13 -146.8777261293 -0.0000000004 0.000028455 0.000001825 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-PM6 ENERGY IS -146.8777261293 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35665 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.467 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.13 TOTAL CPU TIME = 7.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.3 SECONDS, CPU UTILIZATION IS 75.97% STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.3 SECONDS, CPU UTILIZATION IS 75.99% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000436982 -0.000521311 0.000563708 2 C -0.000784500 0.000390095 -0.001468615 3 C -0.000036650 -0.000545540 0.000395071 4 C -0.000090727 -0.000450480 0.000337708 5 C 0.000236712 -0.000736180 -0.000754415 6 C 0.000235928 0.000284626 0.000885221 7 C -0.000027302 0.000106297 -0.000534515 8 C 0.000453966 0.000691624 -0.001507837 9 C 0.000154109 -0.000601305 0.001901401 10 C -0.001775092 -0.000058905 -0.001190763 11 O -0.000573942 -0.000121260 -0.000303117 12 C 0.006446430 -0.000317647 -0.000276342 13 O 0.000093979 0.000551991 -0.000172011 14 C -0.002654406 0.001790518 0.000649979 15 C -0.000747020 -0.001105943 0.000907859 16 C 0.000358214 0.000298211 -0.002463185 17 C 0.000719092 0.000040999 0.001893738 18 C -0.000850351 0.000346593 0.000012886 19 O 0.000267556 0.000511481 0.000713088 20 O 0.000028630 0.000557558 -0.000301893 21 O 0.000105475 -0.000230352 0.000559855 22 O 0.000081208 -0.000329205 -0.000136846 23 H 0.000115510 -0.000269550 0.000260901 24 H -0.000297835 -0.000166226 0.000760596 25 H 0.000187795 -0.000469405 0.000076033 26 H -0.000748047 0.000152057 -0.000249723 27 H 0.000425736 -0.000036683 -0.000491091 28 H -0.000092750 0.000645561 -0.000116630 29 H -0.000318765 0.000316496 0.000042805 30 H -0.000027369 -0.000454951 0.000028956 31 H -0.000448603 -0.000269163 -0.000022821 $VIB IVIB= 1 IATOM= 12 ICOORD= 1 E= -146.8777261293 -4.369824486E-04-5.213112433E-04 5.637080639E-04-7.845002540E-04 3.900948691E-04 -1.468614566E-03-3.664988167E-05-5.455401631E-04 3.950707178E-04-9.072747409E-05 -4.504796710E-04 3.377081659E-04 2.367123000E-04-7.361801196E-04-7.544152366E-04 2.359275075E-04 2.846255110E-04 8.852208446E-04-2.730151488E-05 1.062974332E-04 -5.345149466E-04 4.539663361E-04 6.916240561E-04-1.507837392E-03 1.541092122E-04 -6.013048091E-04 1.901401499E-03-1.775092070E-03-5.890473589E-05-1.190763052E-03 -5.739422188E-04-1.212602939E-04-3.031165786E-04 6.446429919E-03-3.176474643E-04 -2.763423860E-04 9.397939269E-05 5.519912590E-04-1.720112785E-04-2.654405868E-03 1.790518496E-03 6.499786492E-04-7.470201115E-04-1.105943439E-03 9.078594482E-04 3.582139906E-04 2.982108654E-04-2.463185287E-03 7.190922294E-04 4.099892643E-05 1.893738076E-03-8.503507020E-04 3.465931610E-04 1.288562863E-05 2.675561671E-04 5.114813066E-04 7.130882852E-04 2.863010848E-05 5.575578562E-04-3.018929149E-04 1.054753862E-04-2.303517446E-04 5.598548020E-04 8.120849571E-05-3.292051509E-04 -1.368459010E-04 1.155103545E-04-2.695499540E-04 2.609009348E-04-2.978346731E-04 -1.662258940E-04 7.605958088E-04 1.877949618E-04-4.694050820E-04 7.603290835E-05 -7.480473621E-04 1.520565425E-04-2.497230605E-04 4.257355845E-04-3.668322500E-05 -4.910911849E-04-9.275007055E-05 6.455608586E-04-1.166297180E-04-3.187649404E-04 3.164961279E-04 4.280489226E-05-2.736889780E-05-4.549510310E-04 2.895620701E-05 -4.486034591E-04-2.691632486E-04-2.282142913E-05 -2.575437160E+00-5.104303446E-01 8.871595963E-02 1 ATOM 12 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.611789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.3 SECONDS, CPU UTILIZATION IS 76.02% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 7.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.3 SECONDS, CPU UTILIZATION IS 76.02% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777038846 -146.8777038846 0.001864891 0.000420323 0 0 2 1 -146.8777218346 -0.0000179500 0.002119238 0.000244913 0 0 3 2 -146.8777262637 -0.0000044292 0.000871714 0.000139605 0 0 4 3 -146.8777268649 -0.0000006011 0.001257069 0.000084445 0 0 5 4 -146.8777273628 -0.0000004979 0.000322337 0.000030573 0 0 6 5 -146.8777274489 -0.0000000861 0.000720213 0.000029516 0 0 7 6 -146.8777275687 -0.0000001198 0.000685231 0.000025767 0 0 8 7 -146.8777276524 -0.0000000837 0.000744766 0.000023336 0 0 9 8 -146.8777277263 -0.0000000739 0.000414926 0.000019680 0 0 10 9 -146.8777277577 -0.0000000314 0.000158690 0.000013488 0 0 11 10 -146.8777277678 -0.0000000101 0.000057791 0.000007328 0 0 12 11 -146.8777277701 -0.0000000023 0.000034646 0.000003711 0 0 13 12 -146.8777277707 -0.0000000006 0.000021275 0.000001646 0 0 14 13 -146.8777277709 -0.0000000002 0.000012111 0.000000563 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-PM6 ENERGY IS -146.8777277709 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35768 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.466 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 7.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.4 SECONDS, CPU UTILIZATION IS 76.13% STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.4 SECONDS, CPU UTILIZATION IS 76.15% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429093 -0.000523146 0.000563505 2 C -0.000794455 0.000386468 -0.001468675 3 C -0.000036320 -0.000540217 0.000395121 4 C -0.000089315 -0.000459750 0.000337264 5 C 0.000223740 -0.000739963 -0.000754414 6 C 0.000246667 0.000194485 0.000886642 7 C 0.000010432 0.000115593 -0.000535286 8 C 0.000480171 0.000659812 -0.001507008 9 C -0.000065516 -0.000686963 0.001899620 10 C -0.001006876 -0.000386104 -0.001185271 11 O 0.000055383 0.000106582 -0.000304732 12 C -0.000129103 0.006279013 -0.000292369 13 O 0.000096285 0.000556695 -0.000172002 14 C 0.000292506 -0.000808020 0.000665439 15 C 0.000394506 0.000039454 0.000914776 16 C 0.000912829 -0.000537290 -0.002466937 17 C -0.000625647 -0.000301196 0.001889702 18 C 0.000641545 -0.002403247 0.000008848 19 O 0.000253893 0.000504391 0.000712823 20 O 0.000027638 0.000546215 -0.000301947 21 O 0.000125701 -0.000193618 0.000561181 22 O 0.000058287 -0.000345128 -0.000137268 23 H 0.000114045 -0.000269957 0.000260997 24 H -0.000299043 -0.000163370 0.000760738 25 H 0.000186329 -0.000470129 0.000076079 26 H -0.000366380 -0.000231812 -0.000249268 27 H 0.000434607 -0.000021198 -0.000490090 28 H 0.000098695 0.000087015 -0.000115696 29 H -0.000317798 0.000318571 0.000042821 30 H -0.000039747 -0.000456476 0.000028732 31 H -0.000453965 -0.000256709 -0.000023326 $VIB IVIB= 1 IATOM= 12 ICOORD= 2 E= -146.8777277709 -4.290925220E-04-5.231463824E-04 5.635047065E-04-7.944550241E-04 3.864677950E-04 -1.468674867E-03-3.632017174E-05-5.402168588E-04 3.951206397E-04-8.931547279E-05 -4.597502836E-04 3.372638509E-04 2.237401927E-04-7.399632284E-04-7.544144750E-04 2.466669962E-04 1.944850143E-04 8.866416427E-04 1.043173874E-05 1.155925909E-04 -5.352856023E-04 4.801714916E-04 6.598121052E-04-1.507008417E-03-6.551639274E-05 -6.869628568E-04 1.899620480E-03-1.006875566E-03-3.861042203E-04-1.185270697E-03 5.538300613E-05 1.065824448E-04-3.047315423E-04-1.291034380E-04 6.279012500E-03 -2.923689765E-04 9.628486081E-05 5.566949794E-04-1.720024607E-04 2.925064733E-04 -8.080198910E-04 6.654392979E-04 3.945061237E-04 3.945414908E-05 9.147762916E-04 9.128287388E-04-5.372901903E-04-2.466937162E-03-6.256471117E-04-3.011964043E-04 1.889702193E-03 6.415446727E-04-2.403247278E-03 8.848165481E-06 2.538929260E-04 5.043913081E-04 7.128234482E-04 2.763828864E-05 5.462149277E-04-3.019468760E-04 1.257012089E-04-1.936175494E-04 5.611813833E-04 5.828652078E-05-3.451280294E-04 -1.372679562E-04 1.140447252E-04-2.699572180E-04 2.609972348E-04-2.990426090E-04 -1.633697368E-04 7.607382768E-04 1.863285470E-04-4.701288193E-04 7.607949656E-05 -3.663804690E-04-2.318118522E-04-2.492676226E-04 4.346069028E-04-2.119825133E-05 -4.900904891E-04 9.869498954E-05 8.701517696E-05-1.156957573E-04-3.177980414E-04 3.185706609E-04 4.282051947E-05-3.974685829E-05-4.564756709E-04 2.873153747E-05 -4.539647263E-04-2.567089315E-04-2.332626292E-05 -2.573118122E+00-5.108182507E-01 8.867080237E-02 1 ATOM 12 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.026203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.4 SECONDS, CPU UTILIZATION IS 76.25% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.4 SECONDS, CPU UTILIZATION IS 76.17% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777356883 -146.8777356883 0.001930799 0.000670323 0 0 2 1 -146.8777501452 -0.0000144569 0.001557955 0.000344242 0 0 3 2 -146.8777542023 -0.0000040571 0.000309758 0.000059647 0 0 4 3 -146.8777543588 -0.0000001565 0.000213305 0.000029228 0 0 5 4 -146.8777543995 -0.0000000407 0.000021760 0.000003974 0 0 6 5 -146.8777544009 -0.0000000014 0.000024049 0.000003072 0 0 7 6 -146.8777544016 -0.0000000007 0.000006694 0.000001590 0 0 8 7 -146.8777544017 -0.0000000001 0.000006637 0.000000897 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777544017 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.37439 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 8.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.5 SECONDS, CPU UTILIZATION IS 76.38% STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.5 SECONDS, CPU UTILIZATION IS 76.40% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429510 -0.000520026 0.000563544 2 C -0.000802398 0.000373903 -0.001469302 3 C -0.000028319 -0.000538829 0.000395128 4 C -0.000103047 -0.000457018 0.000335969 5 C 0.000254795 -0.000720222 -0.000760346 6 C 0.000242149 0.000197543 0.000898877 7 C -0.000016018 0.000127342 -0.000530946 8 C 0.000449385 0.000673271 -0.001443937 9 C 0.000138864 0.000025257 0.001917710 10 C -0.000129227 0.000527805 -0.001698694 11 O 0.000060712 -0.000063835 -0.000281007 12 C -0.000016137 -0.000182569 0.001043324 13 O 0.000096586 0.000559840 -0.000171994 14 C -0.000289421 0.000541460 0.000076904 15 C 0.000084846 -0.000525844 0.000928045 16 C 0.000464528 -0.000088987 -0.002474698 17 C 0.000458268 0.000202537 0.001938579 18 C -0.000014259 0.000346467 -0.000595677 19 O 0.000255706 0.000517062 0.000700408 20 O 0.000109448 0.000478027 -0.000307013 21 O 0.000159673 -0.000193256 0.000560683 22 O 0.000100309 -0.000329264 -0.000088137 23 H 0.000115169 -0.000269042 0.000261054 24 H -0.000298813 -0.000163450 0.000761166 25 H 0.000186068 -0.000470156 0.000076179 26 H -0.000657221 -0.000024748 -0.000195176 27 H 0.000446060 -0.000021531 -0.000441367 28 H -0.000043208 0.000373261 -0.000058400 29 H -0.000308983 0.000335695 0.000049505 30 H -0.000035583 -0.000450855 0.000028631 31 H -0.000450423 -0.000259838 -0.000019011 $VIB IVIB= 1 IATOM= 12 ICOORD= 3 E= -146.8777544017 -4.295101953E-04-5.200257898E-04 5.635440576E-04-8.023979908E-04 3.739027902E-04 -1.469302106E-03-2.831949104E-05-5.388291910E-04 3.951280505E-04-1.030473726E-04 -4.570179103E-04 3.359687865E-04 2.547947492E-04-7.202224852E-04-7.603460386E-04 2.421489682E-04 1.975427761E-04 8.988772473E-04-1.601782327E-05 1.273415339E-04 -5.309463325E-04 4.493851921E-04 6.732708635E-04-1.443936799E-03 1.388642442E-04 2.525652033E-05 1.917709658E-03-1.292265331E-04 5.278054396E-04-1.698694461E-03 6.071196487E-05-6.383496562E-05-2.810070780E-04-1.613664750E-05-1.825686673E-04 1.043323592E-03 9.658623894E-05 5.598396060E-04-1.719942615E-04-2.894213415E-04 5.414597930E-04 7.690361503E-05 8.484585477E-05-5.258442545E-04 9.280453576E-04 4.645282697E-04-8.898678539E-05-2.474697800E-03 4.582681588E-04 2.025373254E-04 1.938578702E-03-1.425861466E-05 3.464673709E-04-5.956769529E-04 2.557064941E-04 5.170622280E-04 7.004083085E-04 1.094482445E-04 4.780268014E-04-3.070131465E-04 1.596731879E-04-1.932556674E-04 5.606830001E-04 1.003089480E-04-3.292639028E-04 -8.813695447E-05 1.151686737E-04-2.690417124E-04 2.610543806E-04-2.988132054E-04 -1.634497866E-04 7.611660314E-04 1.860677311E-04-4.701558411E-04 7.617943445E-05 -6.572209215E-04-2.474773378E-05-1.951756138E-04 4.460598475E-04-2.153136954E-05 -4.413674399E-04-4.320759536E-05 3.732612690E-04-5.840044830E-05-3.089827566E-04 3.356950055E-04 4.950452452E-05-3.558278785E-05-4.508548966E-04 2.863124217E-05 -4.504234912E-04-2.598383633E-04-1.901055640E-05 -2.572781427E+00-5.101483383E-01 8.906665712E-02 1 ATOM 13 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.454601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.5 SECONDS, CPU UTILIZATION IS 76.33% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.5 SECONDS, CPU UTILIZATION IS 76.33% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777289988 -146.8777289988 0.002438170 0.001014562 0 0 2 1 -146.8777412744 -0.0000122756 0.001386722 0.000226145 0 0 3 2 -146.8777435421 -0.0000022677 0.000343960 0.000066010 0 0 4 3 -146.8777436825 -0.0000001404 0.000179702 0.000034301 0 0 5 4 -146.8777437134 -0.0000000309 0.000042282 0.000005072 0 0 6 5 -146.8777437154 -0.0000000019 0.000079539 0.000004077 0 0 7 6 -146.8777437169 -0.0000000015 0.000080575 0.000002696 0 0 8 7 -146.8777437178 -0.0000000009 0.000124651 0.000001955 0 0 9 8 -146.8777437189 -0.0000000011 0.000073531 0.000001474 0 0 10 9 -146.8777437194 -0.0000000005 0.000031994 0.000001565 0 0 11 10 -146.8777437196 -0.0000000002 0.000012367 0.000001311 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777437196 AFTER 11 ITERATIONS HEAT OF FORMATION IS -186.36769 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 8.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.6 SECONDS, CPU UTILIZATION IS 76.49% STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.6 SECONDS, CPU UTILIZATION IS 76.51% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000434555 -0.000510376 0.000563657 2 C -0.000805595 0.000406094 -0.001466434 3 C -0.000050190 -0.000214223 0.000404825 4 C -0.000727776 -0.000579162 0.000345168 5 C 0.000071117 -0.001185110 -0.000758125 6 C 0.000206440 0.000232425 0.000886397 7 C -0.000016182 0.000115417 -0.000534799 8 C 0.000454031 0.000634860 -0.001507226 9 C 0.000144094 0.000019594 0.001899048 10 C -0.000105223 0.000538031 -0.001179643 11 O 0.000040593 -0.000079609 -0.000303081 12 C -0.000045280 -0.000193717 -0.000303262 13 O 0.002782327 0.001090628 -0.000242813 14 C -0.000279779 0.000536329 0.000661954 15 C 0.000089306 -0.000528492 0.000911255 16 C 0.000467215 -0.000086169 -0.002461030 17 C 0.000457746 0.000204136 0.001891830 18 C -0.000014726 0.000350837 0.000014041 19 O 0.000271951 0.000539362 0.000713089 20 O 0.000101797 0.000483658 -0.000302067 21 O 0.000156099 -0.000194691 0.000560216 22 O 0.000097642 -0.000327632 -0.000136823 23 H 0.000108672 -0.000278395 0.000260356 24 H -0.000298471 -0.000161560 0.000760674 25 H -0.001626954 -0.000760643 0.000130990 26 H -0.000656392 -0.000024847 -0.000249764 27 H 0.000446249 -0.000020866 -0.000490327 28 H -0.000042474 0.000373181 -0.000116582 29 H -0.000307531 0.000332819 0.000042756 30 H -0.000034339 -0.000451172 0.000028786 31 H -0.000449811 -0.000260709 -0.000023067 $VIB IVIB= 1 IATOM= 13 ICOORD= 1 E= -146.8777437196 -4.345554802E-04-5.103760826E-04 5.636572013E-04-8.055949884E-04 4.060939635E-04 -1.466434390E-03-5.019019799E-05-2.142229062E-04 4.048245034E-04-7.277764477E-04 -5.791618315E-04 3.451683347E-04 7.111662494E-05-1.185109525E-03-7.581254879E-04 2.064402711E-04 2.324248864E-04 8.863967178E-04-1.618194432E-05 1.154173496E-04 -5.347992908E-04 4.540306125E-04 6.348596838E-04-1.507225779E-03 1.440939422E-04 1.959386893E-05 1.899048387E-03-1.052231097E-04 5.380313385E-04-1.179642520E-03 4.059340270E-05-7.960866146E-05-3.030812211E-04-4.527996791E-05-1.937169362E-04 -3.032616693E-04 2.782326897E-03 1.090628415E-03-2.428134593E-04-2.797793846E-04 5.363289404E-04 6.619540084E-04 8.930570372E-05-5.284923993E-04 9.112549867E-04 4.672149976E-04-8.616892856E-05-2.461030396E-03 4.577460643E-04 2.041361290E-04 1.891829736E-03-1.472594406E-05 3.508365143E-04 1.404148870E-05 2.719513663E-04 5.393623958E-04 7.130893903E-04 1.017973547E-04 4.836578774E-04-3.020668421E-04 1.560986452E-04-1.946905664E-04 5.602160433E-04 9.764229956E-05-3.276316697E-04 -1.368234258E-04 1.086716335E-04-2.783954039E-04 2.603557930E-04-2.984708532E-04 -1.615596986E-04 7.606743781E-04-1.626954233E-03-7.606425967E-04 1.309903279E-04 -6.563918790E-04-2.484686033E-05-2.497643206E-04 4.462493345E-04-2.086588616E-05 -4.903266475E-04-4.247353818E-05 3.731808295E-04-1.165815014E-04-3.075307615E-04 3.328185823E-04 4.275582862E-05-3.433925054E-05-4.511720550E-04 2.878645896E-05 -4.498111694E-04-2.607087667E-04-2.306663346E-05 -2.578323445E+00-5.078095476E-01 8.856141672E-02 1 ATOM 13 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.027962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.6 SECONDS, CPU UTILIZATION IS 76.53% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.6 SECONDS, CPU UTILIZATION IS 76.53% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777086532 -146.8777086532 0.002479321 0.000924612 0 0 2 1 -146.8777263971 -0.0000177439 0.001067389 0.000178195 0 0 3 2 -146.8777286655 -0.0000022684 0.000285842 0.000052203 0 0 4 3 -146.8777288082 -0.0000001428 0.000282372 0.000028724 0 0 5 4 -146.8777288580 -0.0000000498 0.000155839 0.000016827 0 0 6 5 -146.8777288713 -0.0000000133 0.000385210 0.000013950 0 0 7 6 -146.8777288922 -0.0000000208 0.000335608 0.000008727 0 0 8 7 -146.8777289043 -0.0000000122 0.000324810 0.000008564 0 0 9 8 -146.8777289129 -0.0000000086 0.000129291 0.000006023 0 0 10 9 -146.8777289158 -0.0000000028 0.000041866 0.000003190 0 0 11 10 -146.8777289166 -0.0000000008 0.000019357 0.000001251 0 0 12 11 -146.8777289169 -0.0000000002 0.000011580 0.000000689 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777289169 AFTER 12 ITERATIONS HEAT OF FORMATION IS -186.35840 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.477 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 8.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.7 SECONDS, CPU UTILIZATION IS 76.71% STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.7 SECONDS, CPU UTILIZATION IS 76.73% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000448468 -0.000571112 0.000563368 2 C -0.000631112 0.000645509 -0.001468758 3 C 0.000204452 -0.001255336 0.000371647 4 C 0.000208525 -0.003770400 0.000265292 5 C -0.000236113 -0.001168133 -0.000754078 6 C 0.000191771 0.000362370 0.000890051 7 C -0.000023546 0.000027758 -0.000535825 8 C 0.000479392 0.000557671 -0.001507528 9 C 0.000155226 0.000022302 0.001899624 10 C -0.000103892 0.000541614 -0.001179315 11 O 0.000055240 -0.000052995 -0.000303712 12 C -0.000050317 -0.000196237 -0.000303279 13 O 0.000643884 0.005297176 -0.000095087 14 C -0.000278956 0.000535941 0.000661966 15 C 0.000089679 -0.000527832 0.000911285 16 C 0.000466181 -0.000087512 -0.002461138 17 C 0.000457688 0.000205594 0.001891881 18 C -0.000015326 0.000353015 0.000014035 19 O 0.000258682 0.000579699 0.000712334 20 O 0.000100907 0.000485398 -0.000302159 21 O 0.000158283 -0.000193429 0.000560271 22 O 0.000098021 -0.000327657 -0.000136831 23 H 0.000068320 -0.000297355 0.000262082 24 H -0.000299222 -0.000162541 0.000759828 25 H -0.000502989 -0.000948526 0.000092216 26 H -0.000656843 -0.000025380 -0.000249763 27 H 0.000446459 -0.000021639 -0.000490331 28 H -0.000041888 0.000372305 -0.000116589 29 H -0.000308971 0.000331652 0.000042796 30 H -0.000035031 -0.000451113 0.000028777 31 H -0.000450033 -0.000260808 -0.000023060 $VIB IVIB= 1 IATOM= 13 ICOORD= 2 E= -146.8777289169 -4.484675584E-04-5.711118623E-04 5.633678845E-04-6.311122706E-04 6.455089647E-04 -1.468757826E-03 2.044520223E-04-1.255335903E-03 3.716469468E-04 2.085245135E-04 -3.770399919E-03 2.652920255E-04-2.361127043E-04-1.168133318E-03-7.540779977E-04 1.917710207E-04 3.623704494E-04 8.900512706E-04-2.354606791E-05 2.775836185E-05 -5.358246236E-04 4.793920429E-04 5.576707738E-04-1.507527582E-03 1.552256172E-04 2.230203428E-05 1.899624034E-03-1.038923221E-04 5.416140293E-04-1.179315400E-03 5.523980208E-05-5.299497857E-05-3.037122440E-04-5.031677263E-05-1.962365083E-04 -3.032790238E-04 6.438843342E-04 5.297175887E-03-9.508679987E-05-2.789555100E-04 5.359413456E-04 6.619659659E-04 8.967855675E-05-5.278319213E-04 9.112854064E-04 4.661806691E-04-8.751209751E-05-2.461137995E-03 4.576884286E-04 2.055943551E-04 1.891880775E-03-1.532608680E-05 3.530146966E-04 1.403520197E-05 2.586816071E-04 5.796991191E-04 7.123336246E-04 1.009066019E-04 4.853984978E-04-3.021590708E-04 1.582827044E-04-1.934288392E-04 5.602709243E-04 9.802057015E-05-3.276568430E-04 -1.368314541E-04 6.832008752E-05-2.973547286E-04 2.620818408E-04-2.992221454E-04 -1.625410342E-04 7.598278360E-04-5.029890566E-04-9.485262880E-04 9.221566612E-05 -6.568433213E-04-2.538046841E-05-2.497625129E-04 4.464585799E-04-2.163883226E-05 -4.903310376E-04-4.188764727E-05 3.723045186E-04-1.165887926E-04-3.089712685E-04 3.316515084E-04 4.279614716E-05-3.503116216E-05-4.511131365E-04 2.877651462E-05 -4.500332645E-04-2.608078633E-04-2.305970484E-05 -2.571127430E+00-5.204659708E-01 8.871879917E-02 1 ATOM 13 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.052323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.7 SECONDS, CPU UTILIZATION IS 76.66% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.7 SECONDS, CPU UTILIZATION IS 76.66% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777420007 -146.8777420007 0.002734795 0.000708241 0 0 2 1 -146.8777553227 -0.0000133220 0.002245546 0.000306560 0 0 3 2 -146.8777586379 -0.0000033153 0.000095880 0.000053110 0 0 4 3 -146.8777586708 -0.0000000329 0.000051975 0.000017200 0 0 5 4 -146.8777586774 -0.0000000065 0.000009613 0.000002969 0 0 6 5 -146.8777586777 -0.0000000003 0.000012162 0.000002207 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777586777 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37708 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 8.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 73.99% STEP CPU TIME = 0.03 TOTAL CPU TIME = 8.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 74.13% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429767 -0.000521115 0.000551789 2 C -0.000798151 0.000376242 -0.001405413 3 C -0.000020442 -0.000563131 0.000507608 4 C -0.000088522 -0.000509480 -0.000017794 5 C 0.000251918 -0.000716687 -0.000707885 6 C 0.000242989 0.000198207 0.000889819 7 C -0.000016608 0.000126558 -0.000536520 8 C 0.000448217 0.000672387 -0.001519778 9 C 0.000140775 0.000025133 0.001900560 10 C -0.000115713 0.000538626 -0.001180765 11 O 0.000061352 -0.000063680 -0.000301762 12 C -0.000042741 -0.000193463 -0.000303305 13 O 0.000032653 0.000630239 0.000056825 14 C -0.000280591 0.000536777 0.000662372 15 C 0.000087821 -0.000524814 0.000911148 16 C 0.000464234 -0.000089733 -0.002461299 17 C 0.000458899 0.000204975 0.001892064 18 C -0.000014289 0.000350091 0.000014215 19 O 0.000255731 0.000517067 0.000725370 20 O 0.000108421 0.000478452 -0.000300894 21 O 0.000159962 -0.000193130 0.000560485 22 O 0.000100308 -0.000329478 -0.000136495 23 H 0.000113852 -0.000268883 0.000240263 24 H -0.000298851 -0.000163321 0.000759052 25 H 0.000227031 -0.000469082 0.000011614 26 H -0.000656982 -0.000024851 -0.000250128 27 H 0.000446270 -0.000021533 -0.000490458 28 H -0.000042950 0.000372658 -0.000116835 29 H -0.000308879 0.000335560 0.000040888 30 H -0.000035627 -0.000450815 0.000028616 31 H -0.000450319 -0.000259774 -0.000023358 $VIB IVIB= 1 IATOM= 13 ICOORD= 3 E= -146.8777586777 -4.297665856E-04-5.211145890E-04 5.517893393E-04-7.981508880E-04 3.762422352E-04 -1.405413434E-03-2.044186619E-05-5.631306554E-04 5.076076910E-04-8.852205259E-05 -5.094802630E-04-1.779434528E-05 2.519178360E-04-7.166865725E-04-7.078846243E-04 2.429889547E-04 1.982072002E-04 8.898194553E-04-1.660806066E-05 1.265584127E-04 -5.365200241E-04 4.482173215E-04 6.723865317E-04-1.519778183E-03 1.407746503E-04 2.513272624E-05 1.900560475E-03-1.157130345E-04 5.386258156E-04-1.180764986E-03 6.135196130E-05-6.367992359E-05-3.017615955E-04-4.274114410E-05-1.934632250E-04 -3.033050635E-04 3.265252820E-05 6.302388408E-04 5.682510693E-05-2.805911174E-04 5.367765046E-04 6.623717548E-04 8.782119358E-05-5.248143528E-04 9.111484672E-04 4.642336609E-04-8.973259181E-05-2.461298817E-03 4.588990472E-04 2.049751678E-04 1.892063885E-03-1.428894577E-05 3.500905652E-04 1.421543564E-05 2.557314309E-04 5.170668913E-04 7.253698365E-04 1.084205856E-04 4.784519866E-04-3.008941452E-04 1.599620273E-04-1.931304335E-04 5.604849259E-04 1.003076669E-04-3.294784974E-04 -1.364945869E-04 1.138518194E-04-2.688829223E-04 2.402630808E-04-2.988510805E-04 -1.633213703E-04 7.590516356E-04 2.270313741E-04-4.690817782E-04 1.161369687E-05 -6.569816213E-04-2.485128083E-05-2.501279618E-04 4.462698420E-04-2.153304909E-05 -4.904579104E-04-4.294986222E-05 3.726580497E-04-1.168348013E-04-3.088791195E-04 3.355596250E-04 4.088843957E-05-3.562709189E-05-4.508154632E-04 2.861569666E-05 -4.503194295E-04-2.597735846E-04-2.335844328E-05 -2.572939490E+00-5.101601671E-01 7.711118949E-02 1 ATOM 14 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.576487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 74.06% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 74.06% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777057408 -146.8777057408 0.001940033 0.000445126 0 0 2 1 -146.8777225865 -0.0000168457 0.002246635 0.000230073 0 0 3 2 -146.8777270517 -0.0000044652 0.001013628 0.000145641 0 0 4 3 -146.8777278168 -0.0000007651 0.001240713 0.000090305 0 0 5 4 -146.8777283508 -0.0000005340 0.000155896 0.000019562 0 0 6 5 -146.8777283863 -0.0000000355 0.000158643 0.000013864 0 0 7 6 -146.8777284006 -0.0000000143 0.000140844 0.000008146 0 0 8 7 -146.8777284078 -0.0000000072 0.000138451 0.000005351 0 0 9 8 -146.8777284122 -0.0000000045 0.000095931 0.000004984 0 0 10 9 -146.8777284144 -0.0000000021 0.000082042 0.000004073 0 0 11 10 -146.8777284158 -0.0000000014 0.000067622 0.000002346 0 0 12 11 -146.8777284167 -0.0000000009 0.000060570 0.000002357 0 0 13 12 -146.8777284172 -0.0000000005 0.000038761 0.000002282 0 0 14 13 -146.8777284175 -0.0000000003 0.000024286 0.000001754 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-PM6 ENERGY IS -146.8777284175 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35809 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.481 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 8.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.4 SECONDS, CPU UTILIZATION IS 74.38% STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.4 SECONDS, CPU UTILIZATION IS 74.34% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000428415 -0.000519325 0.000563535 2 C -0.000807687 0.000368930 -0.001468552 3 C -0.000024686 -0.000537878 0.000394930 4 C -0.000108063 -0.000456720 0.000337899 5 C 0.000267395 -0.000712457 -0.000753945 6 C 0.000246232 0.000186848 0.000883556 7 C -0.000025369 0.000134250 -0.000534267 8 C 0.000430429 0.000665651 -0.001506076 9 C 0.000106388 0.000172598 0.001897933 10 C -0.000759084 0.000304398 -0.001182219 11 O 0.000063302 -0.000099783 -0.000302674 12 C -0.002336805 0.000371786 -0.000316201 13 O 0.000097284 0.000561281 -0.000171932 14 C 0.006217705 0.000883698 0.000682113 15 C -0.002321314 -0.001278189 0.000908327 16 C 0.000730433 -0.001114093 -0.002461592 17 C -0.000202956 0.000112264 0.001890231 18 C 0.000183502 0.001324131 0.000016850 19 O 0.000255119 0.000524484 0.000712493 20 O 0.000134139 0.000444517 -0.000302042 21 O 0.000237493 -0.000133306 0.000561003 22 O -0.000526305 -0.000428759 -0.000138887 23 H 0.000115206 -0.000268810 0.000260913 24 H -0.000298390 -0.000161981 0.000760930 25 H 0.000185637 -0.000470408 0.000076079 26 H -0.000986121 0.000127344 -0.000250502 27 H 0.000445173 -0.000016985 -0.000489659 28 H -0.000036380 0.000370361 -0.000116035 29 H -0.000308327 0.000334605 0.000042738 30 H -0.000056449 -0.000436830 0.000028605 31 H -0.000489087 -0.000251623 -0.000023552 $VIB IVIB= 1 IATOM= 14 ICOORD= 1 E= -146.8777284175 -4.284154213E-04-5.193247206E-04 5.635351697E-04-8.076870964E-04 3.689301498E-04 -1.468551808E-03-2.468598964E-05-5.378780544E-04 3.949295431E-04-1.080630840E-04 -4.567201054E-04 3.378990440E-04 2.673949430E-04-7.124566788E-04-7.539448052E-04 2.462323142E-04 1.868477446E-04 8.835562625E-04-2.536859251E-05 1.342502464E-04 -5.342671469E-04 4.304285952E-04 6.656508659E-04-1.506075944E-03 1.063883300E-04 1.725983780E-04 1.897933444E-03-7.590843898E-04 3.043982403E-04-1.182218509E-03 6.330241575E-05-9.978283982E-05-3.026744171E-04-2.336804999E-03 3.717862736E-04 -3.162008020E-04 9.728431931E-05 5.612805179E-04-1.719322472E-04 6.217705186E-03 8.836984530E-04 6.821126391E-04-2.321313612E-03-1.278188599E-03 9.083266511E-04 7.304332669E-04-1.114093472E-03-2.461591793E-03-2.029561039E-04 1.122644022E-04 1.890230630E-03 1.835024934E-04 1.324130961E-03 1.684994800E-05 2.551186583E-04 5.244843278E-04 7.124934612E-04 1.341388925E-04 4.445165096E-04-3.020418811E-04 2.374925650E-04-1.333061619E-04 5.610028315E-04-5.263046515E-04-4.287587219E-04 -1.388867570E-04 1.152055038E-04-2.688095600E-04 2.609125310E-04-2.983895938E-04 -1.619814233E-04 7.609299543E-04 1.856366055E-04-4.704081936E-04 7.607934521E-05 -9.861209756E-04 1.273439639E-04-2.505021254E-04 4.451732313E-04-1.698458482E-05 -4.896590192E-04-3.637964016E-05 3.703606329E-04-1.160347643E-04-3.083274804E-04 3.346050915E-04 4.273839214E-05-5.644898483E-05-4.368302588E-04 2.860451491E-05 -4.890867053E-04-2.516233841E-04-2.355234233E-05 -2.580868778E+00-5.098772050E-01 8.870809041E-02 1 ATOM 14 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.449206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 8.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.4 SECONDS, CPU UTILIZATION IS 74.52% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.4 SECONDS, CPU UTILIZATION IS 74.45% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777088764 -146.8777088764 0.001881172 0.000419467 0 0 2 1 -146.8777208140 -0.0000119376 0.000997589 0.000115352 0 0 3 2 -146.8777226892 -0.0000018752 0.000403703 0.000047852 0 0 4 3 -146.8777227902 -0.0000001011 0.001052403 0.000039696 0 0 5 4 -146.8777229211 -0.0000001309 0.000544054 0.000020655 0 0 6 5 -146.8777229686 -0.0000000475 0.000855120 0.000017228 0 0 7 6 -146.8777230323 -0.0000000637 0.000355191 0.000019818 0 0 8 7 -146.8777230586 -0.0000000264 0.000315906 0.000016361 0 0 9 8 -146.8777230767 -0.0000000180 0.000186851 0.000009491 0 0 10 9 -146.8777230852 -0.0000000085 0.000096322 0.000008256 0 0 11 10 -146.8777230890 -0.0000000039 0.000041190 0.000005016 0 0 12 11 -146.8777230902 -0.0000000012 0.000029726 0.000003134 0 0 13 12 -146.8777230907 -0.0000000005 0.000028354 0.000001776 0 0 14 13 -146.8777230910 -0.0000000003 0.000024311 0.000000864 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777230910 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35475 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.471 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 8.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 74.56% STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 74.59% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430726 -0.000519838 0.000563601 2 C -0.000800157 0.000375178 -0.001468629 3 C -0.000029292 -0.000539654 0.000395001 4 C -0.000101509 -0.000455549 0.000337758 5 C 0.000251802 -0.000723421 -0.000754144 6 C 0.000248192 0.000212801 0.000884582 7 C -0.000020308 0.000125689 -0.000534460 8 C 0.000434620 0.000667157 -0.001506674 9 C 0.000162819 -0.000102837 0.001899202 10 C -0.000139924 0.000734619 -0.001180374 11 O 0.000021737 -0.000078209 -0.000302990 12 C 0.001193552 -0.001536018 -0.000296546 13 O 0.000096145 0.000558795 -0.000171952 14 C 0.000020331 0.006464351 0.000663796 15 C -0.001573750 -0.002339154 0.000908252 16 C 0.000290055 -0.000573111 -0.002464807 17 C 0.000398559 0.000180594 0.001893837 18 C 0.000290962 0.000072023 0.000015281 19 O 0.000255958 0.000520631 0.000712687 20 O 0.000018689 0.000462125 -0.000301996 21 O 0.000169856 -0.000215135 0.000561649 22 O 0.000081394 -0.000223819 -0.000137331 23 H 0.000115316 -0.000269048 0.000260919 24 H -0.000298846 -0.000164424 0.000760794 25 H 0.000186318 -0.000470166 0.000076070 26 H -0.000452208 -0.002115892 -0.000254824 27 H 0.000446757 -0.000014611 -0.000490285 28 H -0.000045161 0.000341664 -0.000116925 29 H -0.000314888 0.000326407 0.000042728 30 H -0.000034850 -0.000453476 0.000028693 31 H -0.000441445 -0.000247673 -0.000022911 $VIB IVIB= 1 IATOM= 14 ICOORD= 2 E= -146.8777230910 -4.307257196E-04-5.198375468E-04 5.636007282E-04-8.001565382E-04 3.751776984E-04 -1.468629349E-03-2.929219991E-05-5.396538671E-04 3.950007855E-04-1.015086602E-04 -4.555485245E-04 3.377584732E-04 2.518016878E-04-7.234213120E-04-7.541437892E-04 2.481918136E-04 2.128010626E-04 8.845821873E-04-2.030836108E-05 1.256892082E-04 -5.344596985E-04 4.346203654E-04 6.671568609E-04-1.506674166E-03 1.628191539E-04 -1.028374537E-04 1.899201857E-03-1.399236260E-04 7.346192105E-04-1.180373896E-03 2.173699353E-05-7.820858501E-05-3.029902392E-04 1.193552488E-03-1.536017876E-03 -2.965458484E-04 9.614515844E-05 5.587951673E-04-1.719523610E-04 2.033126599E-05 6.464350990E-03 6.637955305E-04-1.573749865E-03-2.339153773E-03 9.082524128E-04 2.900546784E-04-5.731108580E-04-2.464807099E-03 3.985589970E-04 1.805935303E-04 1.893837427E-03 2.909619699E-04 7.202341639E-05 1.528068254E-05 2.559582042E-04 5.206313550E-04 7.126866015E-04 1.868915849E-05 4.621251280E-04-3.019964195E-04 1.698559387E-04-2.151351814E-04 5.616487377E-04 8.139390409E-05-2.238191263E-04 -1.373314333E-04 1.153163131E-04-2.690481755E-04 2.609192257E-04-2.988457485E-04 -1.644240855E-04 7.607937271E-04 1.863184014E-04-4.701658534E-04 7.606967412E-05 -4.522082723E-04-2.115891673E-03-2.548235789E-04 4.467567711E-04-1.461122238E-05 -4.902851294E-04-4.516107066E-05 3.416639103E-04-1.169252294E-04-3.148879396E-04 3.264067525E-04 4.272834602E-05-3.484985720E-05-4.534757134E-04 2.869263442E-05 -4.414454043E-04-2.476734637E-04-2.291079451E-05 -2.572612340E+00-5.142245313E-01 8.867174550E-02 1 ATOM 14 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.011306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 74.67% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 74.67% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777292768 -146.8777292768 0.002060945 0.000400802 0 0 2 1 -146.8777416216 -0.0000123448 0.001599835 0.000174361 0 0 3 2 -146.8777450221 -0.0000034006 0.000297674 0.000056441 0 0 4 3 -146.8777451604 -0.0000001383 0.000220805 0.000026607 0 0 5 4 -146.8777451993 -0.0000000389 0.000020482 0.000004149 0 0 6 5 -146.8777452005 -0.0000000011 0.000018040 0.000002194 0 0 7 6 -146.8777452009 -0.0000000004 0.000003536 0.000000940 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777452009 AFTER 7 ITERATIONS HEAT OF FORMATION IS -186.36862 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 8.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 74.63% STEP CPU TIME = 0.02 TOTAL CPU TIME = 8.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.6 SECONDS, CPU UTILIZATION IS 74.74% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429484 -0.000520011 0.000563848 2 C -0.000802578 0.000373728 -0.001469709 3 C -0.000028211 -0.000538849 0.000395562 4 C -0.000103213 -0.000456916 0.000336949 5 C 0.000254872 -0.000720181 -0.000753278 6 C 0.000241982 0.000197589 0.000888546 7 C -0.000016236 0.000127441 -0.000533909 8 C 0.000448714 0.000672510 -0.001508556 9 C 0.000140351 0.000025464 0.001905479 10 C -0.000119724 0.000538036 -0.001153514 11 O 0.000061097 -0.000064564 -0.000295541 12 C -0.000059380 -0.000187778 -0.000888670 13 O 0.000096576 0.000559852 -0.000171545 14 C -0.000260643 0.000536050 0.001918892 15 C 0.000088078 -0.000521715 0.000395039 16 C 0.000466882 -0.000091473 -0.002460231 17 C 0.000454980 0.000204082 0.001897552 18 C -0.000012467 0.000354932 0.000069925 19 O 0.000255538 0.000517155 0.000713906 20 O 0.000108306 0.000478076 -0.000299079 21 O 0.000159799 -0.000193122 0.000604865 22 O 0.000100090 -0.000330326 -0.000092217 23 H 0.000115181 -0.000269023 0.000260806 24 H -0.000298806 -0.000163422 0.000760757 25 H 0.000186063 -0.000470158 0.000075858 26 H -0.000656094 -0.000033486 -0.000635444 27 H 0.000446249 -0.000021514 -0.000490612 28 H -0.000043147 0.000372431 -0.000076671 29 H -0.000308951 0.000335536 0.000044379 30 H -0.000035654 -0.000450748 0.000026566 31 H -0.000450171 -0.000259597 -0.000029952 $VIB IVIB= 1 IATOM= 14 ICOORD= 3 E= -146.8777452009 -4.294838379E-04-5.200108372E-04 5.638484280E-04-8.025779797E-04 3.737281026E-04 -1.469709284E-03-2.821104525E-05-5.388491858E-04 3.955623047E-04-1.032132203E-04 -4.569156400E-04 3.369491896E-04 2.548724656E-04-7.201806714E-04-7.532776163E-04 2.419823977E-04 1.975889811E-04 8.885456073E-04-1.623641983E-05 1.274410911E-04 -5.339089904E-04 4.487142329E-04 6.725101411E-04-1.508556100E-03 1.403507529E-04 2.546374890E-05 1.905479044E-03-1.197244672E-04 5.380360442E-04-1.153513668E-03 6.109671064E-05-6.456394831E-05-2.955410625E-04-5.937957526E-05-1.877778130E-04 -8.886703797E-04 9.657642808E-05 5.598524940E-04-1.715446243E-04-2.606430539E-04 5.360495936E-04 1.918892125E-03 8.807813334E-05-5.217154878E-04 3.950388271E-04 4.668818549E-04-9.147276803E-05-2.460231396E-03 4.549804741E-04 2.040816246E-04 1.897551878E-03-1.246732747E-05 3.549319976E-04 6.992454794E-05 2.555382796E-04 5.171549998E-04 7.139057515E-04 1.083055104E-04 4.780761193E-04-2.990788896E-04 1.597994693E-04-1.931215291E-04 6.048648383E-04 1.000901200E-04-3.303255894E-04 -9.221728798E-05 1.151806899E-04-2.690228742E-04 2.608055478E-04-2.988060201E-04 -1.634222136E-04 7.607571878E-04 1.860626756E-04-4.701584232E-04 7.585824804E-05 -6.560936173E-04-3.348560090E-05-6.354437305E-04 4.462492990E-04-2.151437983E-05 -4.906118711E-04-4.314693128E-05 3.724310125E-04-7.667116059E-05-3.089514249E-04 3.355364520E-04 4.437866243E-05-3.565405643E-05-4.507481759E-04 2.656632825E-05 -4.501705172E-04-2.595972648E-04-2.995245426E-05 -2.572772945E+00-5.100540171E-01 8.270363342E-02 1 ATOM 15 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.732670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.6 SECONDS, CPU UTILIZATION IS 74.74% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.6 SECONDS, CPU UTILIZATION IS 74.74% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776939991 -146.8776939991 0.002207524 0.000617025 0 0 2 1 -146.8777182770 -0.0000242778 0.001216150 0.000160869 0 0 3 2 -146.8777216613 -0.0000033844 0.000579462 0.000087215 0 0 4 3 -146.8777220109 -0.0000003496 0.001060472 0.000071783 0 0 5 4 -146.8777223240 -0.0000003131 0.000499680 0.000031760 0 0 6 5 -146.8777224003 -0.0000000763 0.000644546 0.000018545 0 0 7 6 -146.8777224672 -0.0000000669 0.000394321 0.000018427 0 0 8 7 -146.8777225012 -0.0000000341 0.000400598 0.000016598 0 0 9 8 -146.8777225333 -0.0000000321 0.000317858 0.000012547 0 0 10 9 -146.8777225523 -0.0000000191 0.000207858 0.000009914 0 0 11 10 -146.8777225621 -0.0000000097 0.000079196 0.000005925 0 0 12 11 -146.8777225655 -0.0000000034 0.000060112 0.000004285 0 0 13 12 -146.8777225671 -0.0000000016 0.000061480 0.000003133 0 0 14 13 -146.8777225681 -0.0000000010 0.000050721 0.000002086 0 0 15 14 -146.8777225686 -0.0000000005 0.000028457 0.000001667 0 0 16 15 -146.8777225687 -0.0000000002 0.000015753 0.000001072 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-PM6 ENERGY IS -146.8777225687 AFTER 16 ITERATIONS HEAT OF FORMATION IS -186.35442 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.485 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 8.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.7 SECONDS, CPU UTILIZATION IS 74.81% STEP CPU TIME = 0.02 TOTAL CPU TIME = 8.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.7 SECONDS, CPU UTILIZATION IS 74.91% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000428567 -0.000520109 0.000563517 2 C -0.000803259 0.000375023 -0.001468513 3 C -0.000029661 -0.000536328 0.000395034 4 C -0.000100190 -0.000461404 0.000337601 5 C 0.000252606 -0.000720542 -0.000754183 6 C 0.000225560 0.000202097 0.000885098 7 C -0.000009433 0.000124988 -0.000534692 8 C 0.000452400 0.000665247 -0.001506448 9 C 0.000139253 0.000067841 0.001898929 10 C -0.000139568 0.000509238 -0.001179813 11 O 0.000067403 -0.000061724 -0.000303302 12 C -0.000867025 0.000110229 -0.000306398 13 O 0.000097992 0.000561772 -0.000171979 14 C -0.002619722 -0.001071313 0.000657391 15 C 0.007018997 -0.000296105 0.000918924 16 C -0.000129137 0.000499713 -0.002454361 17 C 0.000604538 0.000491290 0.001889463 18 C -0.000122406 0.000047877 0.000012579 19 O 0.000254439 0.000522516 0.000712636 20 O 0.000115677 0.000474973 -0.000302184 21 O -0.000072241 -0.000564848 0.000556543 22 O -0.002678872 0.000606660 -0.000137242 23 H 0.000114264 -0.000269552 0.000260967 24 H -0.000299799 -0.000164545 0.000760767 25 H 0.000185322 -0.000470772 0.000076108 26 H -0.000697360 -0.000202569 -0.000249284 27 H 0.000418963 -0.000011253 -0.000490003 28 H -0.000053392 0.000376489 -0.000116787 29 H -0.000305732 0.000335176 0.000042816 30 H -0.000000813 -0.000555765 0.000029143 31 H -0.000590235 -0.000064300 -0.000022327 $VIB IVIB= 1 IATOM= 15 ICOORD= 1 E= -146.8777225687 -4.285671049E-04-5.201093794E-04 5.635170830E-04-8.032589042E-04 3.750230127E-04 -1.468512832E-03-2.966073823E-05-5.363276490E-04 3.950336705E-04-1.001899744E-04 -4.614039517E-04 3.376010182E-04 2.526062169E-04-7.205420921E-04-7.541834809E-04 2.255595176E-04 2.020967478E-04 8.850983973E-04-9.433113648E-06 1.249884129E-04 -5.346924559E-04 4.523999635E-04 6.652465217E-04-1.506448464E-03 1.392527139E-04 6.784094782E-05 1.898928759E-03-1.395684986E-04 5.092384995E-04-1.179812838E-03 6.740328627E-05-6.172418509E-05-3.033015676E-04-8.670247247E-04 1.102290594E-04 -3.063980541E-04 9.799212280E-05 5.617722363E-04-1.719791127E-04-2.619722154E-03 -1.071312942E-03 6.573909758E-04 7.018996980E-03-2.961051430E-04 9.189243888E-04 -1.291369112E-04 4.997126627E-04-2.454360531E-03 6.045375070E-04 4.912900000E-04 1.889462561E-03-1.224059722E-04 4.787722093E-05 1.257875935E-05 2.544390719E-04 5.225161730E-04 7.126362262E-04 1.156768935E-04 4.749732094E-04-3.021844986E-04 -7.224131755E-05-5.648484893E-04 5.565434784E-04-2.678871520E-03 6.066595348E-04 -1.372420042E-04 1.142644038E-04-2.695519821E-04 2.609672371E-04-2.997993278E-04 -1.645451330E-04 7.607672873E-04 1.853215319E-04-4.707720642E-04 7.610791339E-05 -6.973604618E-04-2.025687538E-04-2.492838264E-04 4.189625377E-04-1.125346535E-05 -4.900031845E-04-5.339160908E-05 3.764892247E-04-1.167870806E-04-3.057323183E-04 3.351762137E-04 4.281630218E-05-8.127688796E-07-5.557645194E-04 2.914290660E-05 -5.902353280E-04-6.429992801E-05-2.232703397E-05 -2.570185228E+00-5.118842030E-01 8.872094346E-02 1 ATOM 15 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.946855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.7 SECONDS, CPU UTILIZATION IS 75.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.7 SECONDS, CPU UTILIZATION IS 75.00% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777036653 -146.8777036653 0.001923333 0.000540854 0 0 2 1 -146.8777241205 -0.0000204551 0.001970154 0.000234941 0 0 3 2 -146.8777285763 -0.0000044558 0.000888469 0.000141649 0 0 4 3 -146.8777292793 -0.0000007031 0.001177208 0.000086545 0 0 5 4 -146.8777297952 -0.0000005158 0.000172981 0.000015832 0 0 6 5 -146.8777298347 -0.0000000395 0.000180051 0.000012933 0 0 7 6 -146.8777298500 -0.0000000153 0.000190106 0.000013961 0 0 8 7 -146.8777298596 -0.0000000096 0.000293002 0.000011752 0 0 9 8 -146.8777298707 -0.0000000111 0.000234565 0.000007443 0 0 10 9 -146.8777298784 -0.0000000077 0.000161466 0.000006087 0 0 11 10 -146.8777298831 -0.0000000047 0.000104180 0.000004735 0 0 12 11 -146.8777298852 -0.0000000021 0.000060001 0.000002903 0 0 13 12 -146.8777298861 -0.0000000008 0.000028301 0.000002083 0 0 14 13 -146.8777298863 -0.0000000003 0.000011982 0.000001170 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-PM6 ENERGY IS -146.8777298863 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35901 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.474 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 8.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.9 SECONDS, CPU UTILIZATION IS 74.45% STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.9 SECONDS, CPU UTILIZATION IS 74.48% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000433885 -0.000518589 0.000563673 2 C -0.000794071 0.000372734 -0.001468744 3 C -0.000031071 -0.000541620 0.000394973 4 C -0.000102374 -0.000451023 0.000337924 5 C 0.000248009 -0.000723852 -0.000754130 6 C 0.000255407 0.000208579 0.000884619 7 C -0.000020616 0.000125010 -0.000534517 8 C 0.000477485 0.000699354 -0.001506574 9 C 0.000120036 -0.000072810 0.001899568 10 C 0.000005060 0.000665252 -0.001179654 11 O 0.000033622 -0.000062670 -0.000303161 12 C -0.000621438 0.000368392 -0.000305205 13 O 0.000092898 0.000556684 -0.000171958 14 C -0.000981806 -0.001264523 0.000661445 15 C 0.000353163 0.006186583 0.000898025 16 C 0.000201689 -0.002731215 -0.002444283 17 C 0.001491495 -0.000045026 0.001895189 18 C -0.000313474 -0.000199093 0.000010770 19 O 0.000252744 0.000498605 0.000712719 20 O 0.000104018 0.000465747 -0.000302224 21 O -0.000133316 -0.000733533 0.000560058 22 O 0.000596026 -0.001215099 -0.000135857 23 H 0.000117156 -0.000268208 0.000260882 24 H -0.000298094 -0.000165010 0.000760765 25 H 0.000187982 -0.000468664 0.000076050 26 H -0.000944324 -0.000311613 -0.000250252 27 H 0.000451796 -0.000039125 -0.000491348 28 H -0.000037915 0.000372639 -0.000117404 29 H -0.000312734 0.000341775 0.000042825 30 H -0.000062937 -0.000448743 0.000028966 31 H 0.000099468 -0.000600938 -0.000023139 $VIB IVIB= 1 IATOM= 15 ICOORD= 2 E= -146.8777298863 -4.338851252E-04-5.185894054E-04 5.636727199E-04-7.940714981E-04 3.727338152E-04 -1.468743503E-03-3.107056146E-05-5.416202607E-04 3.949731788E-04-1.023738529E-04 -4.510227626E-04 3.379238439E-04 2.480093991E-04-7.238520603E-04-7.541295976E-04 2.554068722E-04 2.085793865E-04 8.846188043E-04-2.061634600E-05 1.250099317E-04 -5.345173175E-04 4.774846336E-04 6.993537091E-04-1.506573829E-03 1.200362896E-04 -7.281017366E-05 1.899568238E-03 5.059809463E-06 6.652515867E-04-1.179654322E-03 3.362193177E-05-6.267035299E-05-3.031607226E-04-6.214383941E-04 3.683915999E-04 -3.052049053E-04 9.289821419E-05 5.566836589E-04-1.719580878E-04-9.818060949E-04 -1.264523082E-03 6.614454420E-04 3.531632904E-04 6.186583316E-03 8.980247196E-04 2.016892172E-04-2.731214537E-03-2.444283076E-03 1.491494964E-03-4.502554063E-05 1.895189420E-03-3.134739358E-04-1.990933324E-04 1.076983006E-05 2.527441106E-04 4.986050920E-04 7.127188551E-04 1.040178480E-04 4.657470744E-04-3.022243856E-04 -1.333163876E-04-7.335326398E-04 5.600575326E-04 5.960264067E-04-1.215099148E-03 -1.358574956E-04 1.171563173E-04-2.682075720E-04 2.608816324E-04-2.980937413E-04 -1.650103028E-04 7.607648287E-04 1.879822875E-04-4.686636516E-04 7.605030264E-05 -9.443242300E-04-3.116128767E-04-2.502521700E-04 4.517960873E-04-3.912506226E-05 -4.913478353E-04-3.791454239E-05 3.726386513E-04-1.174038015E-04-3.127341217E-04 3.417753230E-04 4.282525122E-05-6.293712438E-05-4.487426563E-04 2.896582273E-05 9.946827717E-05-6.009377271E-04-2.313937181E-05 -2.575691764E+00-5.069883563E-01 8.862470758E-02 1 ATOM 15 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.005127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.9 SECONDS, CPU UTILIZATION IS 74.50% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.9 SECONDS, CPU UTILIZATION IS 74.50% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777202550 -146.8777202550 0.002187751 0.000676944 0 0 2 1 -146.8777384600 -0.0000182050 0.001778759 0.000224011 0 0 3 2 -146.8777432847 -0.0000048247 0.000386431 0.000078943 0 0 4 3 -146.8777435011 -0.0000002164 0.000319860 0.000035356 0 0 5 4 -146.8777435728 -0.0000000717 0.000048646 0.000010254 0 0 6 5 -146.8777435767 -0.0000000039 0.000043463 0.000005236 0 0 7 6 -146.8777435783 -0.0000000016 0.000009768 0.000001790 0 0 8 7 -146.8777435785 -0.0000000002 0.000011419 0.000001324 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777435785 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.36760 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 8.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 74.60% STEP CPU TIME = 0.02 TOTAL CPU TIME = 8.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 74.71% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429540 -0.000519981 0.000563478 2 C -0.000802429 0.000373706 -0.001468405 3 C -0.000028350 -0.000538833 0.000394800 4 C -0.000103000 -0.000456895 0.000338070 5 C 0.000254754 -0.000720239 -0.000753979 6 C 0.000242177 0.000197520 0.000884331 7 C -0.000016365 0.000127503 -0.000535026 8 C 0.000448639 0.000672596 -0.001508656 9 C 0.000140676 0.000025218 0.001900303 10 C -0.000115721 0.000538496 -0.001143624 11 O 0.000060727 -0.000064301 -0.000302178 12 C -0.000047493 -0.000189701 -0.000286500 13 O 0.000096513 0.000559799 -0.000172081 14 C -0.000287210 0.000529685 0.000146224 15 C 0.000096146 -0.000537976 0.001993425 16 C 0.000458045 -0.000065589 -0.002957753 17 C 0.000462667 0.000203939 0.001896269 18 C -0.000015100 0.000346684 0.000007885 19 O 0.000255545 0.000517048 0.000712800 20 O 0.000108414 0.000478341 -0.000301094 21 O 0.000160781 -0.000193587 0.000603396 22 O 0.000106007 -0.000330065 -0.000407561 23 H 0.000115195 -0.000269025 0.000260968 24 H -0.000298782 -0.000163411 0.000760936 25 H 0.000186096 -0.000470150 0.000076147 26 H -0.000657643 -0.000025938 -0.000184562 27 H 0.000446704 -0.000021644 -0.000439231 28 H -0.000042898 0.000372643 -0.000110982 29 H -0.000308890 0.000335597 0.000041266 30 H -0.000035446 -0.000450863 0.000038010 31 H -0.000450218 -0.000260578 -0.000046678 $VIB IVIB= 1 IATOM= 15 ICOORD= 3 E= -146.8777435785 -4.295395554E-04-5.199812036E-04 5.634778683E-04-8.024293165E-04 3.737062057E-04 -1.468404707E-03-2.835022028E-05-5.388326341E-04 3.948002482E-04-1.029995324E-04 -4.568947109E-04 3.380698278E-04 2.547536536E-04-7.202391410E-04-7.539787240E-04 2.421770098E-04 1.975195779E-04 8.843307259E-04-1.636503074E-05 1.275026752E-04 -5.350260998E-04 4.486386659E-04 6.725958768E-04-1.508655535E-03 1.406761167E-04 2.521841238E-05 1.900302549E-03-1.157212113E-04 5.384956838E-04-1.143624001E-03 6.072680380E-05-6.430149253E-05-3.021783816E-04-4.749269453E-05-1.897010987E-04 -2.864995871E-04 9.651337446E-05 5.597994623E-04-1.720808868E-04-2.872096111E-04 5.296854323E-04 1.462241247E-04 9.614629636E-05-5.379755554E-04 1.993424736E-03 4.580446159E-04-6.558858963E-05-2.957752661E-03 4.626669423E-04 2.039393992E-04 1.896268947E-03-1.509971824E-05 3.466837944E-04 7.884852755E-06 2.555452287E-04 5.170482296E-04 7.128004987E-04 1.084137332E-04 4.783407683E-04-3.010939776E-04 1.607809193E-04-1.935874074E-04 6.033958128E-04 1.060073529E-04-3.300645336E-04 -4.075605154E-04 1.151945048E-04-2.690246225E-04 2.609681758E-04-2.987823276E-04 -1.634113542E-04 7.609363195E-04 1.860955303E-04-4.701503308E-04 7.614720654E-05 -6.576431497E-04-2.593782970E-05-1.845616174E-04 4.467039070E-04-2.164445658E-05 -4.392314181E-04-4.289827543E-05 3.726428949E-04-1.109817828E-04-3.088897651E-04 3.355972106E-04 4.126636424E-05-3.544638987E-05-4.508627067E-04 3.800989556E-05 -4.502178570E-04-2.605779560E-04-4.667825759E-05 -2.572853772E+00-5.101161566E-01 9.131463742E-02 1 ATOM 16 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.553035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 74.65% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 74.65% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776916026 -146.8776916026 0.002109294 0.000634812 0 0 2 1 -146.8777141102 -0.0000225076 0.001389602 0.000205443 0 0 3 2 -146.8777173869 -0.0000032767 0.000676601 0.000132252 0 0 4 3 -146.8777178292 -0.0000004423 0.001097959 0.000090793 0 0 5 4 -146.8777182075 -0.0000003784 0.000353275 0.000031701 0 0 6 5 -146.8777182724 -0.0000000649 0.000424361 0.000024978 0 0 7 6 -146.8777183225 -0.0000000501 0.000356172 0.000018394 0 0 8 7 -146.8777183554 -0.0000000329 0.000506112 0.000021804 0 0 9 8 -146.8777183910 -0.0000000356 0.000402255 0.000018630 0 0 10 9 -146.8777184117 -0.0000000207 0.000207646 0.000010746 0 0 11 10 -146.8777184208 -0.0000000091 0.000054445 0.000005169 0 0 12 11 -146.8777184235 -0.0000000027 0.000043561 0.000003255 0 0 13 12 -146.8777184246 -0.0000000011 0.000042629 0.000002330 0 0 14 13 -146.8777184251 -0.0000000005 0.000037796 0.000001418 0 0 15 14 -146.8777184254 -0.0000000003 0.000026510 0.000000867 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777184254 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.35182 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.485 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 9.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.1 SECONDS, CPU UTILIZATION IS 74.86% STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.1 SECONDS, CPU UTILIZATION IS 74.79% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000425595 -0.000521749 0.000563410 2 C -0.000809461 0.000375996 -0.001468417 3 C -0.000026578 -0.000536748 0.000394989 4 C -0.000102422 -0.000461641 0.000337586 5 C 0.000260440 -0.000719136 -0.000754087 6 C 0.000228494 0.000189206 0.000884691 7 C -0.000010890 0.000128627 -0.000534611 8 C 0.000424293 0.000652895 -0.001506328 9 C 0.000161305 0.000120460 0.001898591 10 C -0.000215551 0.000407217 -0.001179900 11 O 0.000086031 -0.000062398 -0.000303075 12 C -0.000141499 0.000248600 -0.000302195 13 O 0.000099523 0.000561771 -0.000171974 14 C -0.000017877 0.000363903 0.000664467 15 C -0.000503810 -0.000789093 0.000906020 16 C 0.007466390 -0.000074778 -0.002448569 17 C -0.001866453 0.001583155 0.001908728 18 C -0.000913410 -0.000306278 0.000011912 19 O 0.000257665 0.000530037 0.000712572 20 O 0.000114333 0.000474473 -0.000302099 21 O -0.002052421 -0.001283093 0.000541348 22 O -0.000121257 0.000147637 -0.000138066 23 H 0.000113380 -0.000269773 0.000260976 24 H -0.000299445 -0.000161543 0.000760894 25 H 0.000184533 -0.000471257 0.000076106 26 H -0.000681102 -0.000040359 -0.000249454 27 H 0.000349621 0.000177304 -0.000489196 28 H -0.000063134 0.000363744 -0.000117459 29 H -0.000307624 0.000332709 0.000042786 30 H -0.000670208 -0.000674623 0.000023240 31 H -0.000517268 -0.000285267 -0.000022888 $VIB IVIB= 1 IATOM= 16 ICOORD= 1 E= -146.8777184254 -4.255952061E-04-5.217489867E-04 5.634096935E-04-8.094611161E-04 3.759962257E-04 -1.468416730E-03-2.657840714E-05-5.367482194E-04 3.949894216E-04-1.024222787E-04 -4.616412243E-04 3.375864851E-04 2.604396049E-04-7.191361487E-04-7.540873080E-04 2.284939888E-04 1.892062668E-04 8.846910105E-04-1.089017791E-05 1.286269450E-04 -5.346108167E-04 4.242932661E-04 6.528951381E-04-1.506328408E-03 1.613054065E-04 1.204602875E-04 1.898591416E-03-2.155507522E-04 4.072170416E-04-1.179899994E-03 8.603056275E-05-6.239802106E-05-3.030748537E-04-1.414989489E-04 2.486000854E-04 -3.021945808E-04 9.952288546E-05 5.617712899E-04-1.719740710E-04-1.787716727E-05 3.639028028E-04 6.644669920E-04-5.038099932E-04-7.890926367E-04 9.060199102E-04 7.466390479E-03-7.477849959E-05-2.448569211E-03-1.866453085E-03 1.583155166E-03 1.908728276E-03-9.134104340E-04-3.062777783E-04 1.191191881E-05 2.576647561E-04 5.300369700E-04 7.125723896E-04 1.143327901E-04 4.744733059E-04-3.020989333E-04 -2.052421480E-03-1.283092904E-03 5.413475837E-04-1.212573855E-04 1.476366076E-04 -1.380656833E-04 1.133800408E-04-2.697732676E-04 2.609757804E-04-2.994450130E-04 -1.615425596E-04 7.608941515E-04 1.845327577E-04-4.712569124E-04 7.610627451E-05 -6.811021866E-04-4.035882938E-05-2.494537018E-04 3.496213673E-04 1.773042386E-04 -4.891955715E-04-6.313418044E-05 3.637442406E-04-1.174589368E-04-3.076241478E-04 3.327085486E-04 4.278586259E-05-6.702080139E-04-6.746226628E-04 2.324010074E-05 -5.172679314E-04-2.852665096E-04-2.288846638E-05 -2.567196986E+00-5.097760001E-01 8.872778694E-02 1 ATOM 16 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.631583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.1 SECONDS, CPU UTILIZATION IS 74.81% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.1 SECONDS, CPU UTILIZATION IS 74.81% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776980415 -146.8776980415 0.002461381 0.000600397 0 0 2 1 -146.8777211240 -0.0000230825 0.001834509 0.000289566 0 0 3 2 -146.8777259062 -0.0000047822 0.000779913 0.000175906 0 0 4 3 -146.8777265459 -0.0000006397 0.001015085 0.000110397 0 0 5 4 -146.8777269834 -0.0000004374 0.000224121 0.000020984 0 0 6 5 -146.8777270250 -0.0000000417 0.000183056 0.000011022 0 0 7 6 -146.8777270419 -0.0000000169 0.000130665 0.000010703 0 0 8 7 -146.8777270484 -0.0000000065 0.000190893 0.000008907 0 0 9 8 -146.8777270553 -0.0000000069 0.000191004 0.000005770 0 0 10 9 -146.8777270609 -0.0000000055 0.000183830 0.000005349 0 0 11 10 -146.8777270653 -0.0000000045 0.000099050 0.000003863 0 0 12 11 -146.8777270673 -0.0000000019 0.000034961 0.000002257 0 0 13 12 -146.8777270678 -0.0000000006 0.000014370 0.000001034 0 0 14 13 -146.8777270680 -0.0000000002 0.000010422 0.000000604 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777270680 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35724 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.482 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 9.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 75.00% STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 74.94% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000425414 -0.000521872 0.000563429 2 C -0.000809224 0.000377069 -0.001468449 3 C -0.000027048 -0.000536384 0.000395029 4 C -0.000101017 -0.000462736 0.000337503 5 C 0.000258486 -0.000720309 -0.000754070 6 C 0.000230157 0.000189713 0.000884773 7 C -0.000010277 0.000128135 -0.000534611 8 C 0.000418203 0.000647012 -0.001506503 9 C 0.000173223 0.000073136 0.001898696 10 C -0.000184410 0.000465974 -0.001179370 11 O 0.000085213 -0.000058494 -0.000303199 12 C 0.000339400 -0.000632296 -0.000301894 13 O 0.000100049 0.000561934 -0.000171963 14 C -0.001297538 0.000059081 0.000659634 15 C 0.000667293 -0.003059832 0.000929637 16 C 0.000436914 0.006279057 -0.002453341 17 C 0.000966665 -0.001202412 0.001878004 18 C 0.000279947 0.000995657 0.000017789 19 O 0.000259518 0.000533870 0.000712616 20 O 0.000103009 0.000495076 -0.000301943 21 O -0.001261281 -0.001793477 0.000541906 22 O 0.000460274 -0.000742004 -0.000135059 23 H 0.000113012 -0.000269998 0.000260976 24 H -0.000299523 -0.000161816 0.000760879 25 H 0.000184272 -0.000471574 0.000076100 26 H -0.000659725 -0.000041912 -0.000250451 27 H 0.000763318 -0.000235670 -0.000490400 28 H -0.000067262 0.000359374 -0.000115966 29 H -0.000307339 0.000327395 0.000042759 30 H 0.000045949 -0.000328690 0.000030489 31 H -0.000434845 -0.000253005 -0.000023001 $VIB IVIB= 1 IATOM= 16 ICOORD= 2 E= -146.8777270680 -4.254138696E-04-5.218719583E-04 5.634290711E-04-8.092238531E-04 3.770689724E-04 -1.468449350E-03-2.704825195E-05-5.363844703E-04 3.950286743E-04-1.010172412E-04 -4.627364572E-04 3.375029992E-04 2.584859036E-04-7.203092508E-04-7.540700452E-04 2.301574389E-04 1.897129711E-04 8.847727266E-04-1.027736413E-05 1.281352473E-04 -5.346107915E-04 4.182030561E-04 6.470118184E-04-1.506502846E-03 1.732225289E-04 7.313637793E-05 1.898696283E-03-1.844104851E-04 4.659736690E-04-1.179369687E-03 8.521287190E-05-5.849374434E-05-3.031989553E-04 3.393997727E-04-6.322958714E-04 -3.018937823E-04 1.000488695E-04 5.619336652E-04-1.719630117E-04-1.297537569E-03 5.908134576E-05 6.596344116E-04 6.672931855E-04-3.059832019E-03 9.296373759E-04 4.369140266E-04 6.279056816E-03-2.453341322E-03 9.666654899E-04-1.202412312E-03 1.878003794E-03 2.799468738E-04 9.956571421E-04 1.778947491E-05 2.595183138E-04 5.338702804E-04 7.126159609E-04 1.030093041E-04 4.950758818E-04-3.019428156E-04 -1.261280629E-03-1.793477434E-03 5.419060836E-04 4.602743602E-04-7.420042257E-04 -1.350592285E-04 1.130118833E-04-2.699975226E-04 2.609763852E-04-2.995233833E-04 -1.618163693E-04 7.608789474E-04 1.842720684E-04-4.715740984E-04 7.609955619E-05 -6.597245539E-04-4.191214416E-05-2.504513685E-04 7.633181188E-04-2.356698347E-04 -4.903996641E-04-6.726162108E-05 3.593738150E-04-1.159659826E-04-3.073394962E-04 3.273950641E-04 4.275852691E-05 4.594947531E-05-3.286904332E-04 3.048910259E-05 -4.348452233E-04-2.530049203E-04-2.300052271E-05 -2.570279838E+00-5.060411800E-01 8.866391574E-02 1 ATOM 16 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.022773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 9.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 75.04% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 75.04% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777533893 -146.8777533893 0.002056793 0.000546307 0 0 2 1 -146.8777718848 -0.0000184955 0.001648156 0.000237265 0 0 3 2 -146.8777766952 -0.0000048104 0.000376861 0.000064866 0 0 4 3 -146.8777769101 -0.0000002149 0.000319811 0.000030461 0 0 5 4 -146.8777769830 -0.0000000729 0.000043750 0.000009481 0 0 6 5 -146.8777769872 -0.0000000042 0.000036621 0.000004974 0 0 7 6 -146.8777769889 -0.0000000017 0.000010218 0.000001894 0 0 8 7 -146.8777769891 -0.0000000002 0.000011727 0.000001443 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777769891 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.38857 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 9.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.3 SECONDS, CPU UTILIZATION IS 75.14% STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.3 SECONDS, CPU UTILIZATION IS 75.16% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429440 -0.000520052 0.000563374 2 C -0.000802583 0.000373836 -0.001468239 3 C -0.000028280 -0.000538839 0.000394636 4 C -0.000103012 -0.000456975 0.000338089 5 C 0.000254863 -0.000720291 -0.000754394 6 C 0.000242118 0.000197448 0.000885111 7 C -0.000016262 0.000127499 -0.000534950 8 C 0.000447615 0.000671930 -0.001506189 9 C 0.000142283 0.000023742 0.001899415 10 C -0.000115391 0.000540045 -0.001173234 11 O 0.000060902 -0.000064144 -0.000304329 12 C -0.000042883 -0.000196053 -0.000316831 13 O 0.000096613 0.000559818 -0.000172153 14 C -0.000281272 0.000534915 0.000662086 15 C 0.000091739 -0.000512696 0.000414806 16 C 0.000473348 -0.000083734 -0.001316639 17 C 0.000469170 0.000198786 0.001341240 18 C -0.000014926 0.000353496 0.000029934 19 O 0.000255713 0.000517464 0.000712334 20 O 0.000107475 0.000479217 -0.000302188 21 O 0.000144380 -0.000205881 0.000272627 22 O 0.000095940 -0.000327879 -0.000106182 23 H 0.000115144 -0.000269043 0.000261025 24 H -0.000298780 -0.000163354 0.000761106 25 H 0.000186047 -0.000470183 0.000076201 26 H -0.000657372 -0.000024991 -0.000196843 27 H 0.000446465 -0.000021461 -0.000426892 28 H -0.000043452 0.000372304 -0.000064971 29 H -0.000308887 0.000335270 0.000042552 30 H -0.000037282 -0.000450046 0.000003174 31 H -0.000449995 -0.000260149 -0.000013679 $VIB IVIB= 1 IATOM= 16 ICOORD= 3 E= -146.8777769891 -4.294400905E-04-5.200517859E-04 5.633743433E-04-8.025830634E-04 3.738363161E-04 -1.468239002E-03-2.828027747E-05-5.388392839E-04 3.946364512E-04-1.030122850E-04 -4.569747009E-04 3.380890903E-04 2.548627804E-04-7.202912647E-04-7.543944673E-04 2.421182453E-04 1.974480973E-04 8.851109108E-04-1.626249081E-05 1.274989612E-04 -5.349501214E-04 4.476153947E-04 6.719300212E-04-1.506188552E-03 1.422833938E-04 2.374206961E-05 1.899414622E-03-1.153905749E-04 5.400454471E-04-1.173234326E-03 6.090212185E-05-6.414404511E-05-3.043286160E-04-4.288333563E-05-1.960529859E-04 -3.168312786E-04 9.661319308E-05 5.598176143E-04-1.721527330E-04-2.812720272E-04 5.349145058E-04 6.620859585E-04 9.173866210E-05-5.126956310E-04 4.148063079E-04 4.733477273E-04-8.373351193E-05-1.316639161E-03 4.691703594E-04 1.987859516E-04 1.341240434E-03-1.492610276E-05 3.534960407E-04 2.993363187E-05 2.557130297E-04 5.174637656E-04 7.123343055E-04 1.074751808E-04 4.792167036E-04-3.021875182E-04 1.443799779E-04-2.058807323E-04 2.726273263E-04 9.594045306E-05-3.278787798E-04 -1.061816821E-04 1.151439506E-04-2.690433404E-04 2.610248969E-04-2.987802874E-04 -1.633537721E-04 7.611057257E-04 1.860473827E-04-4.701829036E-04 7.620106001E-05 -6.573715258E-04-2.499129104E-05-1.968431209E-04 4.464652648E-04-2.146052190E-05 -4.268915035E-04-4.345152696E-05 3.723041923E-04-6.497071104E-05-3.088869924E-04 3.352696897E-04 4.255204961E-05-3.728172347E-05-4.500460393E-04 3.174463475E-06 -4.499948137E-04-2.601487863E-04-1.367878589E-05 -2.572685775E+00-5.100656249E-01 9.486155804E-02 1 ATOM 17 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.163605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.3 SECONDS, CPU UTILIZATION IS 75.10% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.3 SECONDS, CPU UTILIZATION IS 75.18% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776976575 -146.8776976575 0.001942134 0.000415972 0 0 2 1 -146.8777150231 -0.0000173655 0.002387630 0.000290694 0 0 3 2 -146.8777200186 -0.0000049955 0.001118456 0.000185548 0 0 4 3 -146.8777209224 -0.0000009038 0.001386319 0.000117744 0 0 5 4 -146.8777215470 -0.0000006247 0.000164334 0.000020281 0 0 6 5 -146.8777215853 -0.0000000383 0.000124722 0.000012001 0 0 7 6 -146.8777215973 -0.0000000120 0.000141327 0.000010283 0 0 8 7 -146.8777216048 -0.0000000075 0.000213387 0.000007889 0 0 9 8 -146.8777216129 -0.0000000082 0.000210625 0.000006936 0 0 10 9 -146.8777216192 -0.0000000062 0.000175081 0.000007202 0 0 11 10 -146.8777216232 -0.0000000040 0.000077485 0.000005250 0 0 12 11 -146.8777216249 -0.0000000017 0.000032758 0.000003865 0 0 13 12 -146.8777216255 -0.0000000006 0.000020230 0.000002176 0 0 14 13 -146.8777216258 -0.0000000002 0.000012314 0.000001014 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-PM6 ENERGY IS -146.8777216258 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35383 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.475 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.13 TOTAL CPU TIME = 9.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.5 SECONDS, CPU UTILIZATION IS 74.96% STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.5 SECONDS, CPU UTILIZATION IS 74.92% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000431495 -0.000519461 0.000563606 2 C -0.000798013 0.000374575 -0.001468667 3 C -0.000030134 -0.000539882 0.000394992 4 C -0.000101232 -0.000455300 0.000337770 5 C 0.000249768 -0.000722905 -0.000754088 6 C 0.000248365 0.000202831 0.000884666 7 C -0.000017716 0.000125457 -0.000534530 8 C 0.000458549 0.000680989 -0.001506659 9 C 0.000135780 -0.000057251 0.001899309 10 C -0.000023211 0.000672744 -0.001178991 11 O 0.000047566 -0.000060466 -0.000303291 12 C 0.000214367 -0.001265782 -0.000304572 13 O 0.000095337 0.000558470 -0.000171962 14 C -0.000947764 0.000477305 0.000657975 15 C 0.000235855 0.000504835 0.000914774 16 C -0.001949097 0.000431006 -0.002447529 17 C 0.006843936 0.000337560 0.001890800 18 C -0.002369352 -0.000134041 0.000004284 19 O 0.000256443 0.000512225 0.000712733 20 O 0.000101402 0.000491557 -0.000302028 21 O -0.000592521 -0.000210081 0.000561000 22 O 0.000177496 -0.000380391 -0.000136941 23 H 0.000115727 -0.000268893 0.000260918 24 H -0.000298459 -0.000164417 0.000760784 25 H 0.000186714 -0.000469782 0.000076069 26 H -0.000652747 -0.000028719 -0.000250411 27 H 0.000100688 0.000094371 -0.000490324 28 H -0.000443227 0.000240739 -0.000117585 29 H -0.000310253 0.000333655 0.000042794 30 H -0.000051417 -0.000520480 0.000028838 31 H -0.000451356 -0.000240468 -0.000023735 $VIB IVIB= 1 IATOM= 17 ICOORD= 1 E= -146.8777216258 -4.314946187E-04-5.194610786E-04 5.636056053E-04-7.980133559E-04 3.745747393E-04 -1.468666696E-03-3.013354651E-05-5.398823945E-04 3.949919835E-04-1.012321706E-04 -4.552997654E-04 3.377701849E-04 2.497677704E-04-7.229053229E-04-7.540880523E-04 2.483645370E-04 2.028311115E-04 8.846656550E-04-1.771580829E-05 1.254567170E-04 -5.345300015E-04 4.585490278E-04 6.809893741E-04-1.506659358E-03 1.357801000E-04 -5.725127526E-05 1.899308976E-03-2.321134649E-05 6.727435871E-04-1.178990757E-03 4.756625648E-05-6.046595679E-05-3.032908647E-04 2.143672038E-04-1.265781907E-03 -3.045718447E-04 9.533688429E-05 5.584702085E-04-1.719618869E-04-9.477640195E-04 4.773054574E-04 6.579753517E-04 2.358554232E-04 5.048354885E-04 9.147741499E-04 -1.949097187E-03 4.310056323E-04-2.447529384E-03 6.843935571E-03 3.375600837E-04 1.890799544E-03-2.369352488E-03-1.340413605E-04 4.283691799E-06 2.564431496E-04 5.122252474E-04 7.127331893E-04 1.014022312E-04 4.915572020E-04-3.020276215E-04 -5.925212288E-04-2.100814308E-04 5.610004396E-04 1.774958602E-04-3.803906841E-04 -1.369409231E-04 1.157268441E-04-2.688928934E-04 2.609181384E-04-2.984587563E-04 -1.644170662E-04 7.607842587E-04 1.867138881E-04-4.697820771E-04 7.606894854E-05 -6.527465423E-04-2.871894472E-05-2.504108716E-04 1.006881976E-04 9.437102873E-05 -4.903235989E-04-4.432269643E-04 2.407389761E-04-1.175849656E-04-3.102527933E-04 3.336551115E-04 4.279385443E-05-5.141655705E-05-5.204799993E-04 2.883824822E-05 -4.513555624E-04-2.404678085E-04-2.373539369E-05 -2.581023742E+00-5.112802509E-01 8.859244440E-02 1 ATOM 17 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.781077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 9.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.5 SECONDS, CPU UTILIZATION IS 75.08% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.5 SECONDS, CPU UTILIZATION IS 75.02% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777127348 -146.8777127348 0.001867163 0.000455112 0 0 2 1 -146.8777243033 -0.0000115685 0.000967049 0.000148073 0 0 3 2 -146.8777260409 -0.0000017376 0.000361543 0.000042504 0 0 4 3 -146.8777261233 -0.0000000825 0.000806765 0.000034220 0 0 5 4 -146.8777262083 -0.0000000849 0.000373154 0.000018420 0 0 6 5 -146.8777262346 -0.0000000264 0.000654497 0.000019440 0 0 7 6 -146.8777262737 -0.0000000390 0.000297492 0.000015573 0 0 8 7 -146.8777262911 -0.0000000174 0.000281279 0.000013526 0 0 9 8 -146.8777263043 -0.0000000132 0.000147809 0.000009819 0 0 10 9 -146.8777263098 -0.0000000055 0.000070168 0.000004908 0 0 11 10 -146.8777263120 -0.0000000022 0.000043075 0.000002999 0 0 12 11 -146.8777263128 -0.0000000008 0.000043117 0.000002266 0 0 13 12 -146.8777263132 -0.0000000004 0.000038668 0.000001459 0 0 14 13 -146.8777263135 -0.0000000002 0.000027501 0.000000886 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777263135 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35677 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.483 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 9.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.6 SECONDS, CPU UTILIZATION IS 75.12% STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.6 SECONDS, CPU UTILIZATION IS 75.14% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430713 -0.000518515 0.000563582 2 C -0.000801057 0.000370283 -0.001468616 3 C -0.000028853 -0.000537817 0.000394984 4 C -0.000103638 -0.000456714 0.000337817 5 C 0.000255012 -0.000718673 -0.000754106 6 C 0.000244167 0.000197326 0.000884444 7 C -0.000017591 0.000129074 -0.000534502 8 C 0.000461276 0.000680109 -0.001506227 9 C 0.000115338 0.000067831 0.001898623 10 C -0.000128641 0.000451151 -0.001179534 11 O 0.000060688 -0.000066523 -0.000303023 12 C -0.000206480 -0.000694907 -0.000305656 13 O 0.000095678 0.000560430 -0.000171950 14 C -0.000372444 0.000515294 0.000660980 15 C 0.000372579 -0.000774327 0.000909714 16 C 0.001858574 -0.001496872 -0.002468443 17 C 0.000641706 0.006154965 0.001903365 18 C -0.001611498 -0.001315150 0.000004442 19 O 0.000252220 0.000511425 0.000712586 20 O 0.000121041 0.000466848 -0.000302163 21 O 0.000048068 -0.000029059 0.000560439 22 O 0.000105833 -0.000385477 -0.000136801 23 H 0.000115811 -0.000268730 0.000260922 24 H -0.000299074 -0.000164936 0.000760806 25 H 0.000186441 -0.000469827 0.000076085 26 H -0.000657250 -0.000022513 -0.000249746 27 H 0.000563765 -0.002216225 -0.000480096 28 H -0.000037625 0.000433450 -0.000115998 29 H -0.000308417 0.000339906 0.000042811 30 H -0.000059112 -0.000486149 0.000028165 31 H -0.000435802 -0.000255676 -0.000022902 $VIB IVIB= 1 IATOM= 17 ICOORD= 2 E= -146.8777263135 -4.307132572E-04-5.185151204E-04 5.635821525E-04-8.010570467E-04 3.702827945E-04 -1.468616496E-03-2.885285030E-05-5.378174076E-04 3.949842107E-04-1.036379645E-04 -4.567142800E-04 3.378166437E-04 2.550118924E-04-7.186731131E-04-7.541062443E-04 2.441666208E-04 1.973260448E-04 8.844438993E-04-1.759100772E-05 1.290735470E-04 -5.345023839E-04 4.612758529E-04 6.801086015E-04-1.506226944E-03 1.153375976E-04 6.783102538E-05 1.898623168E-03-1.286407935E-04 4.511513443E-04-1.179533852E-03 6.068778386E-05-6.652256270E-05-3.030226606E-04-2.064799759E-04-6.949071242E-04 -3.056563097E-04 9.567838505E-05 5.604299823E-04-1.719498788E-04-3.724436764E-04 5.152937763E-04 6.609795370E-04 3.725788585E-04-7.743272333E-04 9.097136934E-04 1.858574159E-03-1.496872497E-03-2.468442926E-03 6.417064945E-04 6.154965243E-03 1.903364522E-03-1.611498084E-03-1.315150271E-03 4.442317559E-06 2.522200299E-04 5.114253827E-04 7.125862260E-04 1.210406276E-04 4.668481827E-04-3.021625640E-04 4.806801181E-05-2.905928761E-05 5.604386832E-04 1.058326132E-04-3.854772710E-04 -1.368014700E-04 1.158112261E-04-2.687295924E-04 2.609218241E-04-2.990744858E-04 -1.649357026E-04 7.608061750E-04 1.864408971E-04-4.698269871E-04 7.608492039E-05 -6.572504316E-04-2.251331915E-05-2.497463242E-04 5.637649160E-04-2.216224746E-03 -4.800955201E-04-3.762470208E-05 4.334495509E-04-1.159981791E-04-3.084173386E-04 3.399063222E-04 4.281074678E-05-5.911223758E-05-4.861489428E-04 2.816496723E-05 -4.358021151E-04-2.556763401E-04-2.290193455E-05 -2.572061994E+00-5.142581062E-01 8.866750010E-02 1 ATOM 17 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.003913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.6 SECONDS, CPU UTILIZATION IS 75.16% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.6 SECONDS, CPU UTILIZATION IS 75.16% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777165595 -146.8777165595 0.002087521 0.000474651 0 0 2 1 -146.8777291323 -0.0000125729 0.001633160 0.000216175 0 0 3 2 -146.8777325838 -0.0000034515 0.000288873 0.000057253 0 0 4 3 -146.8777327142 -0.0000001304 0.000208953 0.000027966 0 0 5 4 -146.8777327509 -0.0000000367 0.000022391 0.000005482 0 0 6 5 -146.8777327521 -0.0000000013 0.000021991 0.000003344 0 0 7 6 -146.8777327527 -0.0000000005 0.000005125 0.000000891 0 0 8 7 -146.8777327527 -0.0000000001 0.000008187 0.000000529 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777327527 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.36081 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.7 SECONDS, CPU UTILIZATION IS 75.33% STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.7 SECONDS, CPU UTILIZATION IS 75.35% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429529 -0.000519973 0.000563784 2 C -0.000802453 0.000373691 -0.001469041 3 C -0.000028349 -0.000538804 0.000395375 4 C -0.000103014 -0.000456952 0.000337407 5 C 0.000254696 -0.000720216 -0.000753166 6 C 0.000242115 0.000197549 0.000883619 7 C -0.000016279 0.000127510 -0.000534010 8 C 0.000448874 0.000672557 -0.001511589 9 C 0.000140310 0.000025651 0.001899384 10 C -0.000115731 0.000537932 -0.001137159 11 O 0.000060796 -0.000064231 -0.000303643 12 C -0.000041591 -0.000197405 -0.000256526 13 O 0.000096549 0.000559842 -0.000171747 14 C -0.000282428 0.000538064 0.000668011 15 C 0.000086363 -0.000521735 0.000915646 16 C 0.000487448 -0.000106532 -0.003011591 17 C 0.000457674 0.000219827 0.003178125 18 C -0.000032225 0.000338559 -0.000569511 19 O 0.000255496 0.000517075 0.000713938 20 O 0.000108611 0.000478271 -0.000300634 21 O 0.000159890 -0.000191139 0.000600890 22 O 0.000101871 -0.000329365 -0.000105687 23 H 0.000115188 -0.000269025 0.000260818 24 H -0.000298814 -0.000163454 0.000760490 25 H 0.000186081 -0.000470156 0.000075951 26 H -0.000656946 -0.000024842 -0.000250270 27 H 0.000445924 -0.000009518 -0.000885427 28 H -0.000045136 0.000372339 -0.000062703 29 H -0.000308889 0.000335610 0.000042158 30 H -0.000035866 -0.000451568 0.000041284 31 H -0.000450634 -0.000259562 -0.000014173 $VIB IVIB= 1 IATOM= 17 ICOORD= 3 E= -146.8777327527 -4.295291747E-04-5.199725669E-04 5.637840193E-04-8.024528062E-04 3.736908397E-04 -1.469040982E-03-2.834854846E-05-5.388037301E-04 3.953753829E-04-1.030142086E-04 -4.569520648E-04 3.374074752E-04 2.546964162E-04-7.202161077E-04-7.531659517E-04 2.421152694E-04 1.975487220E-04 8.836189995E-04-1.627910813E-05 1.275098732E-04 -5.340102515E-04 4.488741410E-04 6.725569840E-04-1.511589028E-03 1.403097204E-04 2.565133225E-05 1.899383589E-03-1.157309203E-04 5.379321952E-04-1.137158818E-03 6.079566604E-05-6.423137077E-05-3.036433500E-04-4.159083581E-05-1.974051637E-04 -2.565256593E-04 9.654931831E-05 5.598423408E-04-1.717472000E-04-2.824276636E-04 5.380644411E-04 6.680105482E-04 8.636255250E-05-5.217350143E-04 9.156461576E-04 4.874476568E-04-1.065322495E-04-3.011591466E-03 4.576743661E-04 2.198273882E-04 3.178124723E-03-3.222487752E-05 3.385588544E-04-5.695111618E-04 2.554955046E-04 5.170750447E-04 7.139375939E-04 1.086113454E-04 4.782706887E-04-3.006343771E-04 1.598895636E-04-1.911390716E-04 6.008903151E-04 1.018707199E-04-3.293646731E-04 -1.056871379E-04 1.151877066E-04-2.690250846E-04 2.608180612E-04-2.988142777E-04 -1.634539507E-04 7.604902137E-04 1.860805514E-04-4.701562180E-04 7.595057578E-05 -6.569464807E-04-2.484230273E-05-2.502704667E-04 4.459238400E-04-9.518478820E-06 -8.854273183E-04-4.513594885E-05 3.723392324E-04-6.270320444E-05-3.088890761E-04 3.356099184E-04 4.215770544E-05-3.586647728E-05-4.515675347E-04 4.128375650E-05 -4.506339342E-04-2.595622731E-04-1.417274457E-05 -2.572783715E+00-5.102366898E-01 8.164500158E-02 1 ATOM 18 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.991615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.7 SECONDS, CPU UTILIZATION IS 75.37% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.7 SECONDS, CPU UTILIZATION IS 75.37% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777125073 -146.8777125073 0.001760225 0.000529857 0 0 2 1 -146.8777249960 -0.0000124886 0.001130510 0.000138298 0 0 3 2 -146.8777272805 -0.0000022846 0.000509205 0.000080745 0 0 4 3 -146.8777275224 -0.0000002418 0.000908179 0.000058134 0 0 5 4 -146.8777277433 -0.0000002209 0.000193622 0.000014301 0 0 6 5 -146.8777277634 -0.0000000201 0.000212258 0.000010556 0 0 7 6 -146.8777277780 -0.0000000146 0.000172839 0.000009947 0 0 8 7 -146.8777277876 -0.0000000096 0.000310017 0.000008080 0 0 9 8 -146.8777278005 -0.0000000129 0.000244544 0.000007738 0 0 10 9 -146.8777278078 -0.0000000073 0.000107598 0.000005309 0 0 11 10 -146.8777278105 -0.0000000027 0.000026979 0.000002351 0 0 12 11 -146.8777278111 -0.0000000006 0.000025060 0.000001491 0 0 13 12 -146.8777278113 -0.0000000003 0.000029087 0.000001248 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777278113 AFTER 13 ITERATIONS HEAT OF FORMATION IS -186.35771 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.474 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.8 SECONDS, CPU UTILIZATION IS 75.39% STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.8 SECONDS, CPU UTILIZATION IS 75.41% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429573 -0.000520378 0.000563555 2 C -0.000802876 0.000373695 -0.001468642 3 C -0.000027477 -0.000540113 0.000394958 4 C -0.000104059 -0.000455030 0.000337811 5 C 0.000256650 -0.000720723 -0.000754042 6 C 0.000251738 0.000188741 0.000884207 7 C -0.000020311 0.000129188 -0.000534418 8 C 0.000434777 0.000666431 -0.001506361 9 C 0.000141316 -0.000005150 0.001898765 10 C -0.000174301 0.000274463 -0.001180857 11 O 0.000037665 -0.000086677 -0.000303021 12 C -0.000871305 0.000452180 -0.000303046 13 O 0.000096221 0.000558717 -0.000171957 14 C -0.000079972 0.000842038 0.000664078 15 C -0.000024468 -0.000821797 0.000911195 16 C -0.000445138 0.000206484 -0.002462051 17 C -0.001960392 -0.001443344 0.001878858 18 C 0.006082017 0.000712172 0.000033963 19 O 0.000256944 0.000516146 0.000712616 20 O 0.000095441 0.000484720 -0.000302083 21 O 0.000182774 -0.000149796 0.000560995 22 O 0.000037028 -0.000298720 -0.000136763 23 H 0.000115383 -0.000268884 0.000260916 24 H -0.000297714 -0.000161335 0.000760884 25 H 0.000186246 -0.000470052 0.000076067 26 H -0.000686130 -0.000014531 -0.000250150 27 H 0.000410488 -0.000155895 -0.000491421 28 H -0.001856739 0.001098734 -0.000122849 29 H -0.000308979 0.000333582 0.000042822 30 H -0.000049076 -0.000451417 0.000028716 31 H -0.000446180 -0.000273452 -0.000022748 $VIB IVIB= 1 IATOM= 18 ICOORD= 1 E= -146.8777278113 -4.295725007E-04-5.203776930E-04 5.635551191E-04-8.028758650E-04 3.736951476E-04 -1.468642036E-03-2.747700237E-05-5.401131809E-04 3.949581193E-04-1.040586240E-04 -4.550304358E-04 3.378110010E-04 2.566495975E-04-7.207226773E-04-7.540418488E-04 2.517381466E-04 1.887411190E-04 8.842070234E-04-2.031129501E-05 1.291879108E-04 -5.344175845E-04 4.347773570E-04 6.664309880E-04-1.506360661E-03 1.413159263E-04 -5.149680766E-06 1.898765094E-03-1.743009862E-04 2.744632363E-04-1.180857470E-03 3.766450124E-05-8.667696837E-05-3.030206314E-04-8.713048640E-04 4.521803230E-04 -3.030464666E-04 9.622133236E-05 5.587172756E-04-1.719569422E-04-7.997200158E-05 8.420384053E-04 6.640781770E-04-2.446830473E-05-8.217973613E-04 9.111950950E-04 -4.451384088E-04 2.064839493E-04-2.462050805E-03-1.960391716E-03-1.443343649E-03 1.878857688E-03 6.082017423E-03 7.121717017E-04 3.396270432E-05 2.569440066E-04 5.161463325E-04 7.126163744E-04 9.544142214E-05 4.847204422E-04-3.020826919E-04 1.827744051E-04-1.497962509E-04 5.609952550E-04 3.702846784E-05-2.987196573E-04 -1.367631494E-04 1.153828400E-04-2.688835585E-04 2.609157445E-04-2.977144517E-04 -1.613351819E-04 7.608844645E-04 1.862464969E-04-4.700522338E-04 7.606737155E-05 -6.861296916E-04-1.453057286E-05-2.501501502E-04 4.104879234E-04-1.558950299E-04 -4.914205261E-04-1.856739307E-03 1.098734250E-03-1.228486509E-04-3.089793124E-04 3.335823340E-04 4.282217397E-05-4.907595382E-05-4.514172868E-04 2.871594666E-05 -4.461795611E-04-2.734519965E-04-2.274773810E-05 -2.574654821E+00-5.109482380E-01 8.870869119E-02 1 ATOM 18 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.277924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.8 SECONDS, CPU UTILIZATION IS 75.43% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.8 SECONDS, CPU UTILIZATION IS 75.43% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777030640 -146.8777030640 0.001837110 0.000500531 0 0 2 1 -146.8777191102 -0.0000160462 0.002154608 0.000213632 0 0 3 2 -146.8777233741 -0.0000042640 0.000949070 0.000122077 0 0 4 3 -146.8777240564 -0.0000006822 0.001262250 0.000074842 0 0 5 4 -146.8777245713 -0.0000005149 0.000250930 0.000029048 0 0 6 5 -146.8777246267 -0.0000000554 0.000440608 0.000027170 0 0 7 6 -146.8777246824 -0.0000000557 0.000513098 0.000020320 0 0 8 7 -146.8777247289 -0.0000000465 0.000606887 0.000017994 0 0 9 8 -146.8777247737 -0.0000000448 0.000373436 0.000019464 0 0 10 9 -146.8777247961 -0.0000000224 0.000201941 0.000014152 0 0 11 10 -146.8777248046 -0.0000000084 0.000079189 0.000007208 0 0 12 11 -146.8777248069 -0.0000000023 0.000032765 0.000003288 0 0 13 12 -146.8777248076 -0.0000000007 0.000014937 0.000001179 0 0 14 13 -146.8777248077 -0.0000000002 0.000009001 0.000000579 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777248077 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35582 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.487 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 9.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.9 SECONDS, CPU UTILIZATION IS 75.60% STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.9 SECONDS, CPU UTILIZATION IS 75.62% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000427693 -0.000518857 0.000563511 2 C -0.000808581 0.000366742 -0.001468550 3 C -0.000025584 -0.000535829 0.000394943 4 C -0.000107262 -0.000459004 0.000337824 5 C 0.000264197 -0.000713013 -0.000753996 6 C 0.000239564 0.000176569 0.000884015 7 C -0.000017086 0.000135194 -0.000534447 8 C 0.000443441 0.000666068 -0.001505929 9 C 0.000116500 0.000240857 0.001897752 10 C -0.000492442 -0.000128995 -0.001182076 11 O 0.000068253 -0.000074097 -0.000302676 12 C -0.000045839 -0.002831964 -0.000311279 13 O 0.000097247 0.000562734 -0.000171930 14 C 0.000690678 0.000261774 0.000666194 15 C -0.000213162 -0.001064688 0.000908086 16 C -0.000194235 0.000555518 -0.002454497 17 C -0.000068931 -0.001471674 0.001882279 18 C 0.000328845 0.006289966 0.000027647 19 O 0.000250247 0.000519960 0.000712468 20 O 0.000140121 0.000441584 -0.000302183 21 O 0.000243455 -0.000203681 0.000558894 22 O 0.000092331 -0.000313747 -0.000136488 23 H 0.000115243 -0.000268770 0.000260939 24 H -0.000299362 -0.000163073 0.000760917 25 H 0.000185575 -0.000470332 0.000076097 26 H -0.000650546 -0.000022639 -0.000249156 27 H 0.000179980 -0.000316846 -0.000491996 28 H 0.000681065 -0.000302962 -0.000115312 29 H -0.000305753 0.000344306 0.000042774 30 H -0.000031986 -0.000432344 0.000028883 31 H -0.000448283 -0.000268754 -0.000022706 $VIB IVIB= 1 IATOM= 18 ICOORD= 2 E= -146.8777248077 -4.276930380E-04-5.188567243E-04 5.635110333E-04-8.085814453E-04 3.667420505E-04 -1.468550094E-03-2.558422474E-05-5.358289782E-04 3.949429836E-04-1.072619459E-04 -4.590040627E-04 3.378242814E-04 2.641970688E-04-7.130133336E-04-7.539960530E-04 2.395643665E-04 1.765691748E-04 8.840150602E-04-1.708602379E-05 1.351936340E-04 -5.344473545E-04 4.434406363E-04 6.660680585E-04-1.505928851E-03 1.165003507E-04 2.408567255E-04 1.897752243E-03-4.924415860E-04-1.289953190E-04-1.182076058E-03 6.825305657E-05-7.409667037E-05-3.026763399E-04-4.583912353E-05-2.831963931E-03 -3.112790153E-04 9.724718036E-05 5.627337090E-04-1.719303125E-04 6.906783773E-04 2.617736724E-04 6.661939389E-04-2.131617241E-04-1.064688051E-03 9.080856428E-04 -1.942345385E-04 5.555178023E-04-2.454496729E-03-6.893113227E-05-1.471674272E-03 1.882279377E-03 3.288450349E-04 6.289966445E-03 2.764660231E-05 2.502473020E-04 5.199595081E-04 7.124677902E-04 1.401205466E-04 4.415835823E-04-3.021825917E-04 2.434553301E-04-2.036812113E-04 5.588943859E-04 9.233141146E-05-3.137472935E-04 -1.364882605E-04 1.152433310E-04-2.687700146E-04 2.609390682E-04-2.993624190E-04 -1.630732452E-04 7.609167059E-04 1.855754767E-04-4.703324005E-04 7.609672218E-05 -6.505460312E-04-2.263930194E-05-2.491564384E-04 1.799804416E-04-3.168461890E-04 -4.919957213E-04 6.810650686E-04-3.029618165E-04-1.153124762E-04-3.057532288E-04 3.443059749E-04 4.277419289E-05-3.198559071E-05-4.323435781E-04 2.888259635E-05 -4.482829278E-04-2.687539445E-04-2.270632879E-05 -2.575331359E+00-5.150870037E-01 8.875018238E-02 1 ATOM 18 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.017959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.9 SECONDS, CPU UTILIZATION IS 75.70% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.9 SECONDS, CPU UTILIZATION IS 75.70% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777352847 -146.8777352847 0.002051679 0.000452670 0 0 2 1 -146.8777476871 -0.0000124025 0.001595166 0.000222157 0 0 3 2 -146.8777510590 -0.0000033718 0.000268283 0.000050512 0 0 4 3 -146.8777511722 -0.0000001132 0.000187508 0.000024941 0 0 5 4 -146.8777512000 -0.0000000278 0.000011587 0.000002446 0 0 6 5 -146.8777512006 -0.0000000005 0.000009181 0.000001181 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777512006 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37238 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 9.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 75.31% STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 75.27% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429440 -0.000520010 0.000563796 2 C -0.000802645 0.000373664 -0.001469053 3 C -0.000028129 -0.000538882 0.000395403 4 C -0.000103323 -0.000456888 0.000337432 5 C 0.000254874 -0.000720125 -0.000754121 6 C 0.000242045 0.000197334 0.000884119 7 C -0.000016218 0.000127554 -0.000533999 8 C 0.000448573 0.000672424 -0.001505057 9 C 0.000140665 0.000025557 0.001912362 10 C -0.000117285 0.000534969 -0.001155180 11 O 0.000060967 -0.000064289 -0.000297380 12 C -0.000043270 -0.000203906 -0.000913793 13 O 0.000096586 0.000559857 -0.000171768 14 C -0.000277757 0.000537814 0.000718299 15 C 0.000086250 -0.000527468 0.000904487 16 C 0.000463042 -0.000086702 -0.002444199 17 C 0.000453006 0.000198617 0.001307723 18 C 0.000003463 0.000364655 0.001366943 19 O 0.000255564 0.000517205 0.000712061 20 O 0.000108409 0.000478435 -0.000301514 21 O 0.000160086 -0.000193512 0.000595898 22 O 0.000100357 -0.000329409 -0.000137018 23 H 0.000115181 -0.000269019 0.000260821 24 H -0.000298851 -0.000163440 0.000760150 25 H 0.000186060 -0.000470163 0.000075969 26 H -0.000657361 -0.000024862 -0.000211372 27 H 0.000446170 -0.000021472 -0.000442657 28 H -0.000052122 0.000376996 -0.000518490 29 H -0.000308884 0.000335550 0.000041870 30 H -0.000035702 -0.000450702 0.000040922 31 H -0.000450310 -0.000259782 -0.000022656 $VIB IVIB= 1 IATOM= 18 ICOORD= 3 E= -146.8777512006 -4.294403487E-04-5.200100030E-04 5.637961819E-04-8.026453097E-04 3.736637130E-04 -1.469052859E-03-2.812869152E-05-5.388817342E-04 3.954027549E-04-1.033232866E-04 -4.568878691E-04 3.374319319E-04 2.548740526E-04-7.201247215E-04-7.541205376E-04 2.420450022E-04 1.973341585E-04 8.841194419E-04-1.621762011E-05 1.275538756E-04 -5.339992478E-04 4.485731515E-04 6.724242403E-04-1.505057495E-03 1.406645230E-04 2.555656795E-05 1.912362247E-03-1.172846369E-04 5.349690835E-04-1.155180059E-03 6.096686870E-05-6.428860437E-05-2.973799885E-04-4.326980814E-05-2.039058986E-04 -9.137925334E-04 9.658550226E-05 5.598569476E-04-1.717677670E-04-2.777567206E-04 5.378137833E-04 7.182986080E-04 8.625002743E-05-5.274682146E-04 9.044873107E-04 4.630419908E-04-8.670243257E-05-2.444198699E-03 4.530058993E-04 1.986172478E-04 1.307722835E-03 3.463020381E-06 3.646554371E-04 1.366942942E-03 2.555638821E-04 5.172052300E-04 7.120613348E-04 1.084094748E-04 4.784348953E-04-3.015141206E-04 1.600855855E-04-1.935115337E-04 5.958982568E-04 1.003571675E-04-3.294093685E-04 -1.370176177E-04 1.151805005E-04-2.690193913E-04 2.608213232E-04-2.988509157E-04 -1.634400085E-04 7.601497143E-04 1.860596483E-04-4.701634101E-04 7.596911140E-05 -6.573609026E-04-2.486214032E-05-2.113719707E-04 4.461704465E-04-2.147181398E-05 -4.426571296E-04-5.212207307E-05 3.769956564E-04-5.184901733E-04-3.088839678E-04 3.355503672E-04 4.187020069E-05-3.570206886E-05-4.507018587E-04 4.092160547E-05 -4.503103930E-04-2.597822005E-04-2.265560201E-05 -2.572728424E+00-5.101476485E-01 8.542027923E-02 1 ATOM 19 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.538549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 9.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 75.36% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 75.36% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777369574 -146.8777369574 0.002789640 0.000607718 0 0 2 1 -146.8777500697 -0.0000131123 0.001844793 0.000256670 0 0 3 2 -146.8777523240 -0.0000022543 0.000131126 0.000040108 0 0 4 3 -146.8777523595 -0.0000000355 0.000090985 0.000013518 0 0 5 4 -146.8777523682 -0.0000000087 0.000054171 0.000006122 0 0 6 5 -146.8777523701 -0.0000000019 0.000114184 0.000004489 0 0 7 6 -146.8777523724 -0.0000000023 0.000044359 0.000003365 0 0 8 7 -146.8777523731 -0.0000000006 0.000033374 0.000001741 0 0 9 8 -146.8777523734 -0.0000000004 0.000024312 0.000001372 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777523734 AFTER 9 ITERATIONS HEAT OF FORMATION IS -186.37312 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 9.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.2 SECONDS, CPU UTILIZATION IS 75.49% STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.2 SECONDS, CPU UTILIZATION IS 75.44% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000433878 -0.000517153 0.000563683 2 C -0.000793974 0.000367827 -0.001468743 3 C -0.000038836 -0.000525225 0.000395524 4 C -0.000092090 -0.000483622 0.000336698 5 C 0.000173556 -0.000314579 -0.000752375 6 C 0.000123813 0.000228914 0.000887561 7 C 0.000018398 0.000117714 -0.000534942 8 C -0.000011916 0.000780464 -0.001507042 9 C -0.000021461 -0.000333939 0.001895701 10 C -0.000183969 0.000522505 -0.001179270 11 O 0.000130104 -0.000056321 -0.000304504 12 C -0.000032747 -0.000197033 -0.000303148 13 O 0.000113736 0.000563597 -0.000171756 14 C -0.000280512 0.000536059 0.000661919 15 C 0.000087753 -0.000528489 0.000911233 16 C 0.000467598 -0.000085007 -0.002460890 17 C 0.000459210 0.000202498 0.001891752 18 C -0.000013426 0.000346079 0.000014030 19 O 0.000890376 0.000409599 0.000713685 20 O 0.000193048 0.000355504 -0.000302629 21 O 0.000154041 -0.000196513 0.000560152 22 O 0.000099474 -0.000329051 -0.000136847 23 H 0.000117744 -0.000268736 0.000260889 24 H -0.000301119 -0.000167688 0.000760472 25 H 0.000182857 -0.000464818 0.000076138 26 H -0.000655604 -0.000023235 -0.000249716 27 H 0.000445911 -0.000020260 -0.000490314 28 H -0.000046172 0.000373458 -0.000116553 29 H -0.000268534 0.000418206 0.000043535 30 H -0.000033740 -0.000451141 0.000028801 31 H -0.000449642 -0.000259617 -0.000023043 $VIB IVIB= 1 IATOM= 19 ICOORD= 1 E= -146.8777523734 -4.338783693E-04-5.171531286E-04 5.636833157E-04-7.939738917E-04 3.678271861E-04 -1.468742576E-03-3.883552651E-05-5.252246569E-04 3.955243778E-04-9.208952291E-05 -4.836215368E-04 3.366977386E-04 1.735555507E-04-3.145786992E-04-7.523752860E-04 1.238127945E-04 2.289144725E-04 8.875613653E-04 1.839754113E-05 1.177143948E-04 -5.349422486E-04-1.191615527E-05 7.804640236E-04-1.507042070E-03-2.146116699E-05 -3.339387474E-04 1.895701087E-03-1.839685057E-04 5.225051935E-04-1.179270006E-03 1.301044920E-04-5.632056914E-05-3.045042823E-04-3.274711199E-05-1.970333011E-04 -3.031483633E-04 1.137363703E-04 5.635967814E-04-1.717559570E-04-2.805118864E-04 5.360591384E-04 6.619193574E-04 8.775333246E-05-5.284894011E-04 9.112325717E-04 4.675978786E-04-8.500668176E-05-2.460890213E-03 4.592099096E-04 2.024984177E-04 1.891751814E-03-1.342639665E-05 3.460786939E-04 1.403032728E-05 8.903757706E-04 4.095992873E-04 7.136850178E-04 1.930482126E-04 3.555042671E-04-3.026290253E-04 1.540410081E-04-1.965125892E-04 5.601522487E-04 9.947448509E-05-3.290505383E-04 -1.368473151E-04 1.177435536E-04-2.687362891E-04 2.608894122E-04-3.011186647E-04 -1.676884024E-04 7.604715409E-04 1.828565511E-04-4.648184327E-04 7.613768072E-05 -6.556042063E-04-2.323454254E-05-2.497163495E-04 4.459112678E-04-2.026040638E-05 -4.903141115E-04-4.617164299E-05 3.734579676E-04-1.165531791E-04-2.685338573E-04 4.182060537E-04 4.353533785E-05-3.374015423E-05-4.511414323E-04 2.880108056E-05 -4.496416591E-04-2.596165229E-04-2.304329056E-05 -2.583254202E+00-5.107930157E-01 8.868355015E-02 1 ATOM 19 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.336019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 10.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.2 SECONDS, CPU UTILIZATION IS 75.53% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.2 SECONDS, CPU UTILIZATION IS 75.53% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776879640 -146.8776879640 0.002798756 0.000697361 0 0 2 1 -146.8777075000 -0.0000195360 0.001949820 0.000212689 0 0 3 2 -146.8777100772 -0.0000025772 0.000320918 0.000038856 0 0 4 3 -146.8777101784 -0.0000001012 0.000150388 0.000014902 0 0 5 4 -146.8777102020 -0.0000000236 0.000059137 0.000005894 0 0 6 5 -146.8777102053 -0.0000000033 0.000065309 0.000003950 0 0 7 6 -146.8777102073 -0.0000000019 0.000037422 0.000001883 0 0 8 7 -146.8777102078 -0.0000000005 0.000034469 0.000001168 0 0 9 8 -146.8777102081 -0.0000000003 0.000015763 0.000000678 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777102081 AFTER 9 ITERATIONS HEAT OF FORMATION IS -186.34666 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 10.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.3 SECONDS, CPU UTILIZATION IS 75.57% STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.3 SECONDS, CPU UTILIZATION IS 75.58% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000416932 -0.000516884 0.000563269 2 C -0.000841620 0.000347286 -0.001468252 3 C -0.000017915 -0.000500796 0.000395345 4 C -0.000162086 -0.000572278 0.000336973 5 C 0.000713271 -0.001379243 -0.000759482 6 C 0.000268110 0.000239859 0.000884660 7 C 0.000000602 0.000129798 -0.000535219 8 C 0.000690001 -0.006499218 -0.001507386 9 C -0.000339366 -0.000841852 0.001890863 10 C -0.000173546 0.000674310 -0.001180075 11 O 0.000095818 -0.000088359 -0.000302538 12 C -0.000049691 -0.000207745 -0.000303436 13 O 0.000118342 0.000621686 -0.000172017 14 C -0.000272899 0.000539275 0.000661925 15 C 0.000094023 -0.000544009 0.000911173 16 C 0.000477925 -0.000072498 -0.002460749 17 C 0.000453583 0.000199935 0.001891735 18 C -0.000016003 0.000353925 0.000014037 19 O 0.000156010 0.009100709 0.000727323 20 O 0.000116373 0.000572380 -0.000301297 21 O 0.000141561 -0.000200662 0.000560038 22 O 0.000087818 -0.000319041 -0.000136807 23 H 0.000113508 -0.000270824 0.000261064 24 H -0.000297562 -0.000159528 0.000761017 25 H 0.000174704 -0.000470594 0.000076662 26 H -0.000654189 -0.000029397 -0.000249770 27 H 0.000445825 -0.000018605 -0.000490321 28 H -0.000043257 0.000375052 -0.000116571 29 H -0.000384414 0.000256016 0.000042109 30 H -0.000029587 -0.000452856 0.000028787 31 H -0.000448406 -0.000265844 -0.000023058 $VIB IVIB= 1 IATOM= 19 ICOORD= 2 E= -146.8777102081 -4.169321749E-04-5.168840683E-04 5.632687117E-04-8.416196140E-04 3.472855315E-04 -1.468252475E-03-1.791455271E-05-5.007956837E-04 3.953449711E-04-1.620855219E-04 -5.722776745E-04 3.369725681E-04 7.132709190E-04-1.379242651E-03-7.594821648E-04 2.681097140E-04 2.398594344E-04 8.846597842E-04 6.023819658E-07 1.297979209E-04 -5.352187921E-04 6.900006505E-04-6.499217866E-03-1.507385646E-03-3.393664871E-04 -8.418523010E-04 1.890862640E-03-1.735459101E-04 6.743100140E-04-1.180075426E-03 9.581765699E-05-8.835920523E-05-3.025382465E-04-4.969121405E-05-2.077451669E-04 -3.034360971E-04 1.183418450E-04 6.216863459E-04-1.720168927E-04-2.728990500E-04 5.392748011E-04 6.619252990E-04 9.402298073E-05-5.440086002E-04 9.111733778E-04 4.779247952E-04-7.249759801E-05-2.460748855E-03 4.535829658E-04 1.999347724E-04 1.891734905E-03-1.600308901E-05 3.539247098E-04 1.403688761E-05 1.560095415E-04 9.100708676E-03 7.273226705E-04 1.163733256E-04 5.723804258E-04-3.012968646E-04 1.415606874E-04-2.006622842E-04 5.600376514E-04 8.781788845E-05-3.190411532E-04 -1.368068418E-04 1.135083920E-04-2.708237469E-04 2.610637640E-04-2.975615866E-04 -1.595277571E-04 7.610165484E-04 1.747035237E-04-4.705940812E-04 7.666165847E-05 -6.541888866E-04-2.939673634E-05-2.497699978E-04 4.458246241E-04-1.860484255E-05 -4.903207156E-04-4.325687564E-05 3.750519684E-04-1.165709988E-04-3.844142889E-04 2.560162136E-04 4.210921365E-05-2.958667542E-05-4.528558257E-04 2.878738430E-05 -4.484059651E-04-2.658435721E-04-2.305802136E-05 -2.572329700E+00-5.219346446E-01 8.874657405E-02 1 ATOM 19 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.061463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.3 SECONDS, CPU UTILIZATION IS 75.60% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.3 SECONDS, CPU UTILIZATION IS 75.60% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777282700 -146.8777282700 0.003516869 0.000904588 0 0 2 1 -146.8777462076 -0.0000179376 0.002516125 0.000283552 0 0 3 2 -146.8777497248 -0.0000035172 0.000115820 0.000047320 0 0 4 3 -146.8777497639 -0.0000000390 0.000059633 0.000015866 0 0 5 4 -146.8777497700 -0.0000000062 0.000016596 0.000004450 0 0 6 5 -146.8777497705 -0.0000000005 0.000019791 0.000002675 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777497705 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37149 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 10.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.3 SECONDS, CPU UTILIZATION IS 75.69% STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.3 SECONDS, CPU UTILIZATION IS 75.71% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429446 -0.000520093 0.000564255 2 C -0.000802584 0.000373948 -0.001470840 3 C -0.000028140 -0.000539101 0.000397797 4 C -0.000103441 -0.000456342 0.000325827 5 C 0.000256564 -0.000722269 -0.000604037 6 C 0.000242481 0.000198266 0.000899415 7 C -0.000016406 0.000127634 -0.000540902 8 C 0.000447590 0.000680153 -0.002058416 9 C 0.000138458 0.000023167 0.002066967 10 C -0.000116182 0.000536303 -0.001154243 11 O 0.000060051 -0.000064300 -0.000308148 12 C -0.000042396 -0.000193355 -0.000315484 13 O 0.000097004 0.000559449 -0.000159237 14 C -0.000280706 0.000536761 0.000663214 15 C 0.000087832 -0.000524736 0.000911402 16 C 0.000464174 -0.000089775 -0.002461409 17 C 0.000458963 0.000204951 0.001893112 18 C -0.000014350 0.000349959 0.000013435 19 O 0.000256884 0.000515006 0.000954053 20 O 0.000108985 0.000477470 -0.000295974 21 O 0.000160001 -0.000193116 0.000560537 22 O 0.000100325 -0.000329504 -0.000136093 23 H 0.000115146 -0.000268990 0.000259815 24 H -0.000298785 -0.000163476 0.000761937 25 H 0.000185846 -0.000470065 0.000073184 26 H -0.000656978 -0.000024828 -0.000250995 27 H 0.000446265 -0.000021533 -0.000490495 28 H -0.000042942 0.000372671 -0.000117114 29 H -0.000308256 0.000336314 0.000013759 30 H -0.000035635 -0.000450812 0.000028474 31 H -0.000450323 -0.000259756 -0.000023796 $VIB IVIB= 1 IATOM= 19 ICOORD= 3 E= -146.8777497705 -4.294455307E-04-5.200932164E-04 5.642553366E-04-8.025843146E-04 3.739475087E-04 -1.470839906E-03-2.814032672E-05-5.391011353E-04 3.977968322E-04-1.034411202E-04 -4.563424727E-04 3.258266565E-04 2.565640409E-04-7.222692726E-04-6.040370858E-04 2.424807218E-04 1.982658545E-04 8.994153469E-04-1.640589419E-05 1.276340601E-04 -5.409022429E-04 4.475901697E-04 6.801534967E-04-2.058416329E-03 1.384583536E-04 2.316650222E-05 2.066966709E-03-1.161822072E-04 5.363032686E-04-1.154243185E-03 6.005147410E-05-6.429963710E-05-3.081482875E-04-4.239551155E-05-1.933547756E-04 -3.154841689E-04 9.700401121E-05 5.594489656E-04-1.592371911E-04-2.807058750E-04 5.367608996E-04 6.632142799E-04 8.783228486E-05-5.247358118E-04 9.114022623E-04 4.641743663E-04-8.977520878E-05-2.461409176E-03 4.589625057E-04 2.049505546E-04 1.893111614E-03-1.435027092E-05 3.499591589E-04 1.343516788E-05 2.568837727E-04 5.150059372E-04 9.540532269E-04 1.089852816E-04 4.774697061E-04-2.959735923E-04 1.600013518E-04-1.931158998E-04 5.605366224E-04 1.003251947E-04-3.295035086E-04 -1.360930357E-04 1.151463890E-04-2.689902711E-04 2.598153282E-04-2.987851373E-04 -1.634762539E-04 7.619370486E-04 1.858463634E-04-4.700646929E-04 7.318438272E-05 -6.569778832E-04-2.482769693E-05-2.509953622E-04 4.462650703E-04-2.153323905E-05 -4.904948593E-04-4.294232034E-05 3.726713682E-04-1.171141028E-04-3.082563474E-04 3.363139560E-04 1.375894850E-05-3.563547901E-05-4.508123807E-04 2.847427368E-05 -4.503231334E-04-2.597557638E-04-2.379551074E-05 -2.572737905E+00-5.101242099E-01 7.627389609E-02 1 ATOM 20 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.945065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.3 SECONDS, CPU UTILIZATION IS 75.66% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.3 SECONDS, CPU UTILIZATION IS 75.66% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777205614 -146.8777205614 0.001909691 0.000508335 0 0 2 1 -146.8777353286 -0.0000147672 0.001942364 0.000209595 0 0 3 2 -146.8777381719 -0.0000028433 0.000408115 0.000045509 0 0 4 3 -146.8777383283 -0.0000001564 0.000388904 0.000026690 0 0 5 4 -146.8777383961 -0.0000000678 0.000287955 0.000021223 0 0 6 5 -146.8777384241 -0.0000000280 0.000590643 0.000016658 0 0 7 6 -146.8777384619 -0.0000000379 0.000360523 0.000010759 0 0 8 7 -146.8777384784 -0.0000000165 0.000197234 0.000006299 0 0 9 8 -146.8777384863 -0.0000000079 0.000077212 0.000004761 0 0 10 9 -146.8777384893 -0.0000000030 0.000071541 0.000004349 0 0 11 10 -146.8777384914 -0.0000000021 0.000077703 0.000003397 0 0 12 11 -146.8777384928 -0.0000000015 0.000073914 0.000002514 0 0 13 12 -146.8777384938 -0.0000000010 0.000047796 0.000001748 0 0 14 13 -146.8777384944 -0.0000000005 0.000025439 0.000001349 0 0 15 14 -146.8777384946 -0.0000000002 0.000014030 0.000000894 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-PM6 ENERGY IS -146.8777384946 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.36441 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.474 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 10.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.4 SECONDS, CPU UTILIZATION IS 75.82% STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.4 SECONDS, CPU UTILIZATION IS 75.84% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000431567 -0.000517108 0.000563670 2 C -0.000802452 0.000360764 -0.001468950 3 C -0.000025699 -0.000545669 0.000394965 4 C -0.000114792 -0.000431317 0.000338295 5 C 0.000243018 -0.000770010 -0.000754308 6 C 0.000320640 0.000192805 0.000882968 7 C -0.000034282 0.000143221 -0.000534067 8 C -0.000256445 0.000817342 -0.001510783 9 C -0.002324199 0.000724312 0.001902948 10 C -0.000073162 0.001090938 -0.001185323 11 O 0.000008582 -0.000090927 -0.000301520 12 C -0.000122782 -0.000274264 -0.000302390 13 O 0.000090166 0.000552210 -0.000171778 14 C -0.000254490 0.000446171 0.000662165 15 C 0.000095508 -0.000529394 0.000911625 16 C 0.000470872 -0.000093989 -0.002462835 17 C 0.000451241 0.000218193 0.001892494 18 C -0.000028208 0.000382812 0.000014081 19 O 0.000340540 0.000525604 0.000713462 20 O 0.003807294 -0.000382660 -0.000297235 21 O 0.000182852 -0.000183094 0.000560915 22 O 0.000097825 -0.000341339 -0.000136833 23 H 0.000118642 -0.000266440 0.000260806 24 H -0.000298533 -0.000164802 0.000760957 25 H 0.000188988 -0.000467796 0.000075933 26 H -0.000719414 -0.000020403 -0.000250128 27 H 0.000446665 -0.000022840 -0.000490360 28 H -0.000041113 0.000369148 -0.000116619 29 H -0.000843289 -0.000025001 0.000042154 30 H -0.000044166 -0.000446838 0.000028737 31 H -0.000448239 -0.000249627 -0.000023044 $VIB IVIB= 1 IATOM= 20 ICOORD= 1 E= -146.8777384946 -4.315672721E-04-5.171084360E-04 5.636697299E-04-8.024519194E-04 3.607644441E-04 -1.468950015E-03-2.569879506E-05-5.456694206E-04 3.949649323E-04-1.147917993E-04 -4.313174288E-04 3.382946738E-04 2.430181049E-04-7.700101462E-04-7.543081852E-04 3.206403820E-04 1.928049162E-04 8.829677947E-04-3.428213548E-05 1.432209359E-04 -5.340666151E-04-2.564450538E-04 8.173415914E-04-1.510782506E-03-2.324198728E-03 7.243119599E-04 1.902947564E-03-7.316188687E-05 1.090937859E-03-1.185322546E-03 8.581841838E-06-9.092748425E-05-3.015196205E-04-1.227823064E-04-2.742640008E-04 -3.023897439E-04 9.016561531E-05 5.522103406E-04-1.717780942E-04-2.544898842E-04 4.461710391E-04 6.621645314E-04 9.550817176E-05-5.293939906E-04 9.116250409E-04 4.708720211E-04-9.398940046E-05-2.462835361E-03 4.512408183E-04 2.181932580E-04 1.892494349E-03-2.820827472E-05 3.828116304E-04 1.408054284E-05 3.405403375E-04 5.256044053E-04 7.134620849E-04 3.807293829E-03-3.826603930E-04-2.972350085E-04 1.828516884E-04-1.830939549E-04 5.609147736E-04 9.782491391E-05-3.413386588E-04 -1.368333372E-04 1.186415718E-04-2.664403124E-04 2.608058982E-04-2.985328955E-04 -1.648020439E-04 7.609571586E-04 1.889876938E-04-4.677964137E-04 7.593271854E-05 -7.194139697E-04-2.040302040E-05-2.501282186E-04 4.466650664E-04-2.284011385E-05 -4.903595033E-04-4.111327609E-05 3.691484173E-04-1.166192949E-04-8.432891396E-04 -2.500114927E-05 4.215361964E-05-4.416610529E-05-4.468375987E-04 2.873687930E-05 -4.482386137E-04-2.496268303E-04-2.304424146E-05 -2.582641152E+00-5.046020523E-01 8.857767410E-02 1 ATOM 20 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.011223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.5 SECONDS, CPU UTILIZATION IS 75.85% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.5 SECONDS, CPU UTILIZATION IS 75.85% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777190664 -146.8777190664 0.002198916 0.001360086 0 0 2 1 -146.8777332477 -0.0000141812 0.000909834 0.000302328 0 0 3 2 -146.8777347002 -0.0000014525 0.000272807 0.000039273 0 0 4 3 -146.8777347968 -0.0000000966 0.000352158 0.000028749 0 0 5 4 -146.8777348607 -0.0000000640 0.000245406 0.000017527 0 0 6 5 -146.8777348821 -0.0000000214 0.000452224 0.000011935 0 0 7 6 -146.8777349081 -0.0000000259 0.000264810 0.000008728 0 0 8 7 -146.8777349192 -0.0000000111 0.000197315 0.000006539 0 0 9 8 -146.8777349254 -0.0000000062 0.000071489 0.000003832 0 0 10 9 -146.8777349276 -0.0000000022 0.000051727 0.000003332 0 0 11 10 -146.8777349289 -0.0000000013 0.000059190 0.000002593 0 0 12 11 -146.8777349299 -0.0000000010 0.000060530 0.000001839 0 0 13 12 -146.8777349307 -0.0000000007 0.000039315 0.000001365 0 0 14 13 -146.8777349310 -0.0000000004 0.000018318 0.000000959 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777349310 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.36218 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.481 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 10.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.5 SECONDS, CPU UTILIZATION IS 76.01% STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.6 SECONDS, CPU UTILIZATION IS 76.03% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000428750 -0.000522624 0.000563456 2 C -0.000797440 0.000388384 -0.001468316 3 C -0.000042019 -0.000529948 0.000395370 4 C -0.000082051 -0.000476814 0.000337033 5 C 0.000182526 -0.000690957 -0.000754476 6 C 0.000116930 0.000198416 0.000887770 7 C 0.000020775 0.000103392 -0.000535396 8 C 0.000570980 0.000562099 -0.001506280 9 C 0.001417543 -0.001111622 0.001897530 10 C 0.000188872 -0.000165301 -0.001175074 11 O 0.000174378 -0.000105141 -0.000305579 12 C 0.000036438 -0.000126865 -0.000303583 13 O 0.000101241 0.000566799 -0.000172118 14 C -0.000315325 0.000519481 0.000661540 15 C 0.000085167 -0.000537070 0.000910979 16 C 0.000460289 -0.000074171 -0.002459697 17 C 0.000472052 0.000193409 0.001891311 18 C -0.000007471 0.000313159 0.000013981 19 O 0.000133305 0.000610802 0.000711592 20 O -0.000797846 0.004157454 -0.000303879 21 O 0.000135993 -0.000203800 0.000559718 22 O 0.000091655 -0.000313902 -0.000136833 23 H 0.000111293 -0.000271650 0.000261089 24 H -0.000300222 -0.000163601 0.000760546 25 H 0.000184157 -0.000472040 0.000076219 26 H -0.000727125 -0.000072324 -0.000249920 27 H 0.000445766 -0.000018744 -0.000490298 28 H -0.000045272 0.000375860 -0.000116555 29 H -0.000909203 -0.001406440 0.000044110 30 H -0.000026594 -0.000454302 0.000028814 31 H -0.000450042 -0.000271940 -0.000023054 $VIB IVIB= 1 IATOM= 20 ICOORD= 2 E= -146.8777349310 -4.287497446E-04-5.226239320E-04 5.634556736E-04-7.974397322E-04 3.883841828E-04 -1.468316354E-03-4.201919795E-05-5.299478722E-04 3.953701918E-04-8.205094430E-05 -4.768141344E-04 3.370328528E-04 1.825258963E-04-6.909574520E-04-7.544763954E-04 1.169300264E-04 1.984163790E-04 8.877699501E-04 2.077460661E-05 1.033915234E-04 -5.353962260E-04 5.709799701E-04 5.620991443E-04-1.506280031E-03 1.417542583E-03 -1.111622315E-03 1.897530400E-03 1.888718489E-04-1.653008990E-04-1.175073940E-03 1.743776636E-04-1.051413541E-04-3.055792744E-04 3.643847295E-05-1.268646662E-04 -3.035831521E-04 1.012407611E-04 5.667994058E-04-1.721176722E-04-3.153245792E-04 5.194807919E-04 6.615400501E-04 8.516736487E-05-5.370700630E-04 9.109792231E-04 4.602892121E-04-7.417063961E-05-2.459696729E-03 4.720515396E-04 1.934094669E-04 1.891311154E-03-7.471295180E-06 3.131587772E-04 1.398058742E-05 1.333054594E-04 6.108018976E-04 7.115923663E-04-7.978459990E-04 4.157454450E-03-3.038787593E-04 1.359934513E-04-2.038002024E-04 5.597177815E-04 9.165499807E-05-3.139024898E-04 -1.368327722E-04 1.112930924E-04-2.716499888E-04 2.610892640E-04-3.002220351E-04 -1.636005323E-04 7.605460326E-04 1.841569296E-04-4.720399831E-04 7.621850293E-05 -7.271252390E-04-7.232361825E-05-2.499200481E-04 4.457663458E-04-1.874375551E-05 -4.902980776E-04-4.527225896E-05 3.758599460E-04-1.165546076E-04-9.092029265E-04 -1.406440008E-03 4.411037178E-05-2.659380695E-05-4.543016194E-04 2.881413596E-05 -4.500424629E-04-2.719404398E-04-2.305449869E-05 -2.571764514E+00-5.186437774E-01 8.876154881E-02 1 ATOM 20 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.030336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.6 SECONDS, CPU UTILIZATION IS 75.98% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.6 SECONDS, CPU UTILIZATION IS 75.98% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777445371 -146.8777445371 0.002499537 0.000560363 0 0 2 1 -146.8777570162 -0.0000124791 0.002166238 0.000267495 0 0 3 2 -146.8777602683 -0.0000032521 0.000095386 0.000040163 0 0 4 3 -146.8777602981 -0.0000000298 0.000070057 0.000013790 0 0 5 4 -146.8777603056 -0.0000000075 0.000025242 0.000005607 0 0 6 5 -146.8777603064 -0.0000000009 0.000041419 0.000002948 0 0 7 6 -146.8777603070 -0.0000000006 0.000013769 0.000001370 0 0 8 7 -146.8777603071 -0.0000000001 0.000011302 0.000000802 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777603071 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.37810 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 10.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.8 SECONDS, CPU UTILIZATION IS 74.93% STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.8 SECONDS, CPU UTILIZATION IS 74.95% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429537 -0.000520060 0.000563750 2 C -0.000802401 0.000373975 -0.001469546 3 C -0.000028451 -0.000538817 0.000396151 4 C -0.000102984 -0.000456796 0.000328026 5 C 0.000253208 -0.000720686 -0.000729631 6 C 0.000241210 0.000197965 0.000884400 7 C -0.000016095 0.000127088 -0.000537149 8 C 0.000444511 0.000671762 -0.001447313 9 C 0.000136563 0.000026577 0.001650929 10 C -0.000116526 0.000540828 -0.001175764 11 O 0.000061887 -0.000064149 -0.000257267 12 C -0.000042747 -0.000193548 -0.000308210 13 O 0.000096599 0.000559799 -0.000170807 14 C -0.000280589 0.000536662 0.000664962 15 C 0.000087831 -0.000524931 0.000912299 16 C 0.000464295 -0.000089618 -0.002461200 17 C 0.000458898 0.000204981 0.001893319 18 C -0.000014349 0.000350135 0.000014635 19 O 0.000255291 0.000517901 0.000718693 20 O 0.000121781 0.000478883 -0.000138759 21 O 0.000159880 -0.000193180 0.000560377 22 O 0.000100265 -0.000329444 -0.000134326 23 H 0.000115181 -0.000269059 0.000261661 24 H -0.000298789 -0.000163449 0.000760709 25 H 0.000186055 -0.000470159 0.000075645 26 H -0.000657233 -0.000025046 -0.000246261 27 H 0.000446265 -0.000021527 -0.000490786 28 H -0.000042968 0.000372678 -0.000117028 29 H -0.000311132 0.000331866 -0.000003558 30 H -0.000035600 -0.000450827 0.000028077 31 H -0.000450321 -0.000259801 -0.000026028 $VIB IVIB= 1 IATOM= 20 ICOORD= 3 E= -146.8777603071 -4.295374175E-04-5.200599729E-04 5.637500496E-04-8.024007959E-04 3.739745275E-04 -1.469545744E-03-2.845075209E-05-5.388170651E-04 3.961512722E-04-1.029843154E-04 -4.567964398E-04 3.280258938E-04 2.532075421E-04-7.206864194E-04-7.296314389E-04 2.412097957E-04 1.979645828E-04 8.844002926E-04-1.609467100E-05 1.270877792E-04 -5.371493111E-04 4.445110997E-04 6.717619549E-04-1.447313456E-03 1.365633986E-04 2.657671425E-05 1.650928667E-03-1.165264904E-04 5.408276948E-04-1.175764060E-03 6.188731003E-05-6.414878818E-05-2.572670085E-04-4.274689607E-05-1.935475458E-04 -3.082100462E-04 9.659889236E-05 5.597987008E-04-1.708068965E-04-2.805888317E-04 5.366618028E-04 6.649622608E-04 8.783070666E-05-5.249307675E-04 9.122988903E-04 4.642949955E-04-8.961774391E-05-2.461199503E-03 4.588983717E-04 2.049814182E-04 1.893318950E-03-1.434851429E-05 3.501346546E-04 1.463537062E-05 2.552906624E-04 5.179010098E-04 7.186932200E-04 1.217814946E-04 4.788825004E-04-1.387588316E-04 1.598797278E-04-1.931796548E-04 5.603772145E-04 1.002653206E-04-3.294443166E-04 -1.343259600E-04 1.151814879E-04-2.690585267E-04 2.616607743E-04-2.987888800E-04 -1.634491447E-04 7.607092820E-04 1.860554332E-04-4.701593650E-04 7.564527395E-05 -6.572325012E-04-2.504641354E-05-2.462612252E-04 4.462652165E-04-2.152674238E-05 -4.907863882E-04-4.296785634E-05 3.726776213E-04-1.170282673E-04-3.111320067E-04 3.318659693E-04-3.558479342E-06-3.560047077E-05-4.508266131E-04 2.807728480E-05 -4.503210559E-04-2.598014112E-04-2.602808130E-05 -2.572731644E+00-5.101182864E-01 7.878550300E-02 1 ATOM 21 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.630133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.9 SECONDS, CPU UTILIZATION IS 74.89% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.9 SECONDS, CPU UTILIZATION IS 74.96% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777168892 -146.8777168892 0.001966472 0.001216291 0 0 2 1 -146.8777330549 -0.0000161657 0.000980421 0.000258966 0 0 3 2 -146.8777345284 -0.0000014735 0.000243728 0.000032408 0 0 4 3 -146.8777346027 -0.0000000743 0.000281489 0.000020469 0 0 5 4 -146.8777346385 -0.0000000357 0.000083228 0.000007239 0 0 6 5 -146.8777346446 -0.0000000061 0.000082530 0.000003827 0 0 7 6 -146.8777346475 -0.0000000030 0.000023820 0.000002076 0 0 8 7 -146.8777346480 -0.0000000004 0.000016879 0.000000973 0 0 9 8 -146.8777346481 -0.0000000002 0.000010216 0.000000693 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777346481 AFTER 9 ITERATIONS HEAT OF FORMATION IS -186.36200 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 10.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.9 SECONDS, CPU UTILIZATION IS 75.00% STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.9 SECONDS, CPU UTILIZATION IS 75.02% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000434868 -0.000517228 0.000563721 2 C -0.000793632 0.000369136 -0.001468791 3 C -0.000031467 -0.000540039 0.000394994 4 C -0.000102770 -0.000451728 0.000337951 5 C 0.000250211 -0.000719100 -0.000754089 6 C 0.000252890 0.000202335 0.000884317 7 C -0.000023123 0.000127396 -0.000534445 8 C 0.000487663 0.000702058 -0.001506329 9 C 0.000086290 0.000026433 0.001899000 10 C -0.000068359 0.000554669 -0.001179211 11 O 0.000043101 -0.000069747 -0.000302982 12 C -0.000098044 -0.000227606 -0.000303878 13 O 0.000092513 0.000557742 -0.000171956 14 C -0.000202406 0.000546537 0.000661784 15 C -0.000145526 -0.000814767 0.000911117 16 C -0.001697355 -0.001474921 -0.002480845 17 C -0.000281864 0.000091670 0.001890971 18 C 0.000008459 0.000433575 0.000014285 19 O 0.000249870 0.000498847 0.000712656 20 O 0.000130860 0.000454490 -0.000302271 21 O 0.004521342 0.000549712 0.000578697 22 O 0.000199492 -0.000333891 -0.000136957 23 H 0.000117569 -0.000268021 0.000260880 24 H -0.000298056 -0.000165309 0.000760774 25 H 0.000188155 -0.000468522 0.000076071 26 H -0.000657766 -0.000019917 -0.000249560 27 H 0.000447170 -0.000041781 -0.000490456 28 H -0.000042427 0.000366467 -0.000116380 29 H -0.000309822 0.000346419 0.000042826 30 H -0.001433389 0.000525729 0.000031367 31 H -0.000454710 -0.000240639 -0.000023261 $VIB IVIB= 1 IATOM= 21 ICOORD= 1 E= -146.8777346481 -4.348678152E-04-5.172284298E-04 5.637207379E-04-7.936322331E-04 3.691363710E-04 -1.468791359E-03-3.146746095E-05-5.400386657E-04 3.949935888E-04-1.027695086E-04 -4.517275907E-04 3.379512687E-04 2.502110583E-04-7.190996462E-04-7.540889461E-04 2.528901629E-04 2.023354581E-04 8.843172505E-04-2.312327017E-05 1.273959303E-04 -5.344447839E-04 4.876627648E-04 7.020575271E-04-1.506328871E-03 8.628996852E-05 2.643299962E-05 1.899000090E-03-6.835874961E-05 5.546689751E-04-1.179211197E-03 4.310085507E-05-6.974658321E-05-3.029816405E-04-9.804441953E-05-2.276061976E-04 -3.038780956E-04 9.251315614E-05 5.577422893E-04-1.719559125E-04-2.024064773E-04 5.465374767E-04 6.617840309E-04-1.455262839E-04-8.147665301E-04 9.111165268E-04 -1.697354544E-03-1.474920687E-03-2.480845481E-03-2.818641643E-04 9.166978035E-05 1.890970825E-03 8.458738483E-06 4.335747748E-04 1.428533337E-05 2.498704340E-04 4.988471570E-04 7.126564486E-04 1.308598780E-04 4.544899692E-04-3.022705143E-04 4.521341958E-03 5.497122875E-04 5.786967401E-04 1.994921607E-04-3.338913707E-04 -1.369568174E-04 1.175689355E-04-2.680213575E-04 2.608802233E-04-2.980561673E-04 -1.653094254E-04 7.607741277E-04 1.881549057E-04-4.685223732E-04 7.607121605E-05 -6.577658452E-04-1.991707822E-05-2.495604979E-04 4.471700050E-04-4.178083526E-05 -4.904562901E-04-4.242731235E-05 3.664671614E-04-1.163798530E-04-3.098220317E-04 3.464186590E-04 4.282622432E-05-1.433389075E-03 5.257286377E-04 3.136703481E-05 -4.547096231E-04-2.406386835E-04-2.326140824E-05 -2.581649138E+00-5.109889277E-01 8.877741631E-02 1 ATOM 21 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.155339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.9 SECONDS, CPU UTILIZATION IS 75.04% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.9 SECONDS, CPU UTILIZATION IS 75.04% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777297487 -146.8777297487 0.002286676 0.000509341 0 0 2 1 -146.8777426009 -0.0000128522 0.002362434 0.000230714 0 0 3 2 -146.8777454587 -0.0000028578 0.000448319 0.000042257 0 0 4 3 -146.8777455861 -0.0000001274 0.000194365 0.000018972 0 0 5 4 -146.8777456154 -0.0000000293 0.000053066 0.000005692 0 0 6 5 -146.8777456186 -0.0000000032 0.000065188 0.000004304 0 0 7 6 -146.8777456206 -0.0000000020 0.000026624 0.000001954 0 0 8 7 -146.8777456210 -0.0000000004 0.000014801 0.000001191 0 0 9 8 -146.8777456211 -0.0000000001 0.000006736 0.000000686 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777456211 AFTER 9 ITERATIONS HEAT OF FORMATION IS -186.36888 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 10.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.0 SECONDS, CPU UTILIZATION IS 75.14% STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.0 SECONDS, CPU UTILIZATION IS 75.16% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000431850 -0.000518564 0.000563620 2 C -0.000798555 0.000371380 -0.001468660 3 C -0.000029885 -0.000538862 0.000394992 4 C -0.000102708 -0.000455286 0.000337835 5 C 0.000251869 -0.000719511 -0.000754122 6 C 0.000244583 0.000200977 0.000884567 7 C -0.000018231 0.000127201 -0.000534541 8 C 0.000467940 0.000684759 -0.001506410 9 C 0.000116648 0.000025874 0.001899008 10 C -0.000091068 0.000546681 -0.001179394 11 O 0.000052435 -0.000065948 -0.000303084 12 C -0.000082332 -0.000196646 -0.000303585 13 O 0.000094912 0.000559368 -0.000171955 14 C -0.000219805 0.000513242 0.000662014 15 C -0.000281733 -0.001059748 0.000910147 16 C -0.000589631 -0.001686695 -0.002477195 17 C 0.000441269 0.000369984 0.001893398 18 C 0.000028076 0.000341943 0.000013624 19 O 0.000252366 0.000509672 0.000712653 20 O 0.000117658 0.000468270 -0.000302190 21 O 0.000912948 0.002691513 0.000581622 22 O 0.000117510 -0.000293130 -0.000137001 23 H 0.000116170 -0.000268630 0.000260913 24 H -0.000298704 -0.000164811 0.000760799 25 H 0.000186905 -0.000469522 0.000076077 26 H -0.000662132 -0.000025095 -0.000249593 27 H 0.000436686 -0.000031067 -0.000490603 28 H -0.000037862 0.000377308 -0.000116449 29 H -0.000309122 0.000340229 0.000042822 30 H 0.000578735 -0.001382827 0.000023720 31 H -0.000463092 -0.000252058 -0.000023028 $VIB IVIB= 1 IATOM= 21 ICOORD= 2 E= -146.8777456211 -4.318498736E-04-5.185643680E-04 5.636201696E-04-7.985546653E-04 3.713796372E-04 -1.468659623E-03-2.988536139E-05-5.388624051E-04 3.949915484E-04-1.027084895E-04 -4.552864373E-04 3.378346538E-04 2.518688500E-04-7.195111605E-04-7.541224785E-04 2.445826375E-04 2.009768779E-04 8.845666043E-04-1.823131817E-05 1.272014026E-04 -5.345414332E-04 4.679396312E-04 6.847589190E-04-1.506410159E-03 1.166477610E-04 2.587401431E-05 1.899008269E-03-9.106783901E-05 5.466809820E-04-1.179393567E-03 5.243548234E-05-6.594798123E-05-3.030838155E-04-8.233247254E-05-1.966460905E-04 -3.035849199E-04 9.491150653E-05 5.593676246E-04-1.719545196E-04-2.198053617E-04 5.132417812E-04 6.620144252E-04-2.817329341E-04-1.059747928E-03 9.101469280E-04 -5.896309054E-04-1.686694530E-03-2.477194681E-03 4.412694101E-04 3.699837725E-04 1.893398118E-03 2.807628545E-05 3.419429836E-04 1.362417294E-05 2.523664781E-04 5.096716070E-04 7.126527796E-04 1.176584943E-04 4.682702379E-04-3.021896524E-04 9.129482282E-04 2.691513193E-03 5.816217925E-04 1.175095648E-04-2.931298246E-04 -1.370011548E-04 1.161703339E-04-2.686299161E-04 2.609129788E-04-2.987044335E-04 -1.648110376E-04 7.607985611E-04 1.869045724E-04-4.695221596E-04 7.607661881E-05 -6.621318481E-04-2.509463501E-05-2.495933237E-04 4.366864970E-04-3.106665007E-05 -4.906028280E-04-3.786171836E-05 3.773077559E-04-1.164490695E-04-3.091217394E-04 3.402293004E-04 4.282169172E-05 5.787350248E-04-1.382826797E-03 2.371995734E-05 -4.630917974E-04-2.520581679E-04-2.302804456E-05 -2.576508285E+00-5.191656957E-01 8.875313001E-02 1 ATOM 21 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.000414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.0 SECONDS, CPU UTILIZATION IS 75.11% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.0 SECONDS, CPU UTILIZATION IS 75.11% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777354205 -146.8777354205 0.002546370 0.000617588 0 0 2 1 -146.8777482479 -0.0000128274 0.002166170 0.000286320 0 0 3 2 -146.8777514720 -0.0000032242 0.000095136 0.000031494 0 0 4 3 -146.8777515001 -0.0000000280 0.000058694 0.000009935 0 0 5 4 -146.8777515056 -0.0000000055 0.000011041 0.000002467 0 0 6 5 -146.8777515059 -0.0000000003 0.000009787 0.000001231 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777515059 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37258 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 10.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.1 SECONDS, CPU UTILIZATION IS 75.25% STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.1 SECONDS, CPU UTILIZATION IS 75.27% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429528 -0.000519975 0.000563753 2 C -0.000802483 0.000373620 -0.001468981 3 C -0.000028183 -0.000538886 0.000395357 4 C -0.000103288 -0.000456839 0.000337425 5 C 0.000254820 -0.000720124 -0.000753787 6 C 0.000242205 0.000197473 0.000884244 7 C -0.000016348 0.000127528 -0.000534179 8 C 0.000449097 0.000672808 -0.001506647 9 C 0.000139951 0.000025529 0.001898882 10 C -0.000114938 0.000538454 -0.001185309 11 O 0.000060740 -0.000064263 -0.000302562 12 C -0.000043787 -0.000193317 -0.000302828 13 O 0.000096524 0.000559843 -0.000171743 14 C -0.000279596 0.000537782 0.000706503 15 C 0.000083751 -0.000525933 0.000955028 16 C 0.000443178 -0.000112211 -0.002749045 17 C 0.000458696 0.000205716 0.001932368 18 C -0.000013569 0.000349334 0.000049699 19 O 0.000255477 0.000516947 0.000712933 20 O 0.000108785 0.000478113 -0.000301976 21 O 0.000179482 -0.000162892 0.000759325 22 O 0.000102492 -0.000329633 -0.000135249 23 H 0.000115211 -0.000269010 0.000260819 24 H -0.000298801 -0.000163448 0.000760605 25 H 0.000186084 -0.000470145 0.000075941 26 H -0.000656863 -0.000024805 -0.000256892 27 H 0.000446164 -0.000021727 -0.000507396 28 H -0.000042848 0.000372779 -0.000118374 29 H -0.000308901 0.000335681 0.000042810 30 H -0.000033038 -0.000458906 -0.000020517 31 H -0.000450484 -0.000259491 -0.000020209 $VIB IVIB= 1 IATOM= 21 ICOORD= 3 E= -146.8777515059 -4.295276182E-04-5.199751893E-04 5.637526104E-04-8.024832335E-04 3.736202315E-04 -1.468981478E-03-2.818313283E-05-5.388862009E-04 3.953569295E-04-1.032879334E-04 -4.568394571E-04 3.374248620E-04 2.548196458E-04-7.201237321E-04-7.537871180E-04 2.422046704E-04 1.974729670E-04 8.842442871E-04-1.634764392E-05 1.275280460E-04 -5.341788674E-04 4.490965049E-04 6.728078353E-04-1.506646936E-03 1.399512784E-04 2.552930239E-05 1.898881982E-03-1.149381590E-04 5.384539814E-04-1.185308879E-03 6.073954238E-05-6.426333000E-05-3.025617494E-04-4.378689744E-05-1.933167055E-04 -3.028279763E-04 9.652366066E-05 5.598426244E-04-1.717425524E-04-2.795960206E-04 5.377821322E-04 7.065033218E-04 8.375100826E-05-5.259326295E-04 9.550275822E-04 4.431778772E-04-1.122114902E-04-2.749044660E-03 4.586957057E-04 2.057159180E-04 1.932367684E-03-1.356852790E-05 3.493335545E-04 4.969936933E-05 2.554766418E-04 5.169474206E-04 7.129334660E-04 1.087846491E-04 4.781131387E-04-3.019757514E-04 1.794820293E-04-1.628923111E-04 7.593252136E-04 1.024918493E-04-3.296326765E-04 -1.352491221E-04 1.152109345E-04-2.690103363E-04 2.608187270E-04-2.988013747E-04 -1.634476272E-04 7.606048450E-04 1.860842949E-04-4.701453963E-04 7.594146808E-05 -6.568634622E-04-2.480525005E-05-2.568917764E-04 4.461640652E-04-2.172745160E-05 -5.073961555E-04-4.284813061E-05 3.727791118E-04-1.183744343E-04-3.089008837E-04 3.356812479E-04 4.281049853E-05-3.303775004E-05-4.589062724E-04-2.051685409E-05 -4.504835897E-04-2.594914555E-04-2.020853438E-05 -2.572840115E+00-5.101120302E-01 7.706315733E-02 1 ATOM 22 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.162036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.1 SECONDS, CPU UTILIZATION IS 75.28% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.1 SECONDS, CPU UTILIZATION IS 75.28% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777199385 -146.8777199385 0.002133566 0.000591950 0 0 2 1 -146.8777351659 -0.0000152274 0.001305325 0.000213716 0 0 3 2 -146.8777377045 -0.0000025387 0.000374243 0.000056960 0 0 4 3 -146.8777378508 -0.0000001463 0.000246119 0.000024209 0 0 5 4 -146.8777378963 -0.0000000455 0.000101221 0.000013155 0 0 6 5 -146.8777379059 -0.0000000096 0.000181626 0.000010794 0 0 7 6 -146.8777379179 -0.0000000120 0.000134920 0.000006703 0 0 8 7 -146.8777379237 -0.0000000057 0.000159326 0.000006457 0 0 9 8 -146.8777379285 -0.0000000049 0.000125328 0.000006100 0 0 10 9 -146.8777379314 -0.0000000029 0.000104247 0.000004446 0 0 11 10 -146.8777379334 -0.0000000020 0.000052234 0.000002482 0 0 12 11 -146.8777379343 -0.0000000008 0.000018504 0.000001620 0 0 13 12 -146.8777379345 -0.0000000002 0.000010110 0.000000728 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777379345 AFTER 13 ITERATIONS HEAT OF FORMATION IS -186.36406 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.476 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 10.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.2 SECONDS, CPU UTILIZATION IS 75.42% STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.2 SECONDS, CPU UTILIZATION IS 75.44% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000432272 -0.000518753 0.000563639 2 C -0.000798876 0.000370582 -0.001468715 3 C -0.000028217 -0.000541100 0.000394943 4 C -0.000105358 -0.000451361 0.000337962 5 C 0.000257009 -0.000719984 -0.000753995 6 C 0.000261251 0.000197733 0.000883953 7 C -0.000025783 0.000130041 -0.000534341 8 C 0.000454587 0.000689786 -0.001506398 9 C 0.000133459 -0.000004599 0.001899013 10 C -0.000102791 0.000575183 -0.001179667 11 O 0.000039962 -0.000073499 -0.000302866 12 C -0.000062415 -0.000236215 -0.000303369 13 O 0.000093922 0.000557485 -0.000171940 14 C -0.000897808 0.000518464 0.000661156 15 C -0.002621629 -0.000042022 0.000912034 16 C 0.000244319 0.000269955 -0.002467493 17 C 0.000534518 0.000211011 0.001893584 18 C -0.000077572 0.000341907 0.000013817 19 O 0.000255104 0.000505021 0.000712655 20 O 0.000106101 0.000470091 -0.000302106 21 O 0.000258401 -0.000175805 0.000562323 22 O 0.003921715 -0.001285501 -0.000132905 23 H 0.000116810 -0.000268212 0.000260880 24 H -0.000297803 -0.000163330 0.000760866 25 H 0.000187420 -0.000469063 0.000076049 26 H -0.000654782 0.000005403 -0.000249912 27 H 0.000449075 -0.000027169 -0.000490556 28 H -0.000032401 0.000368734 -0.000116757 29 H -0.000311434 0.000340387 0.000042812 30 H -0.000075099 -0.000422471 0.000028541 31 H -0.000789413 -0.000152699 -0.000023206 $VIB IVIB= 1 IATOM= 22 ICOORD= 1 E= -146.8777379345 -4.322724786E-04-5.187534826E-04 5.636393228E-04-7.988760087E-04 3.705819204E-04 -1.468714724E-03-2.821693591E-05-5.411003473E-04 3.949434163E-04-1.053579956E-04 -4.513608254E-04 3.379620206E-04 2.570086911E-04-7.199837321E-04-7.539953457E-04 2.612510911E-04 1.977329319E-04 8.839530120E-04-2.578309438E-05 1.300411130E-04 -5.343413306E-04 4.545873845E-04 6.897864570E-04-1.506398383E-03 1.334589241E-04 -4.599217782E-06 1.899013359E-03-1.027909443E-04 5.751829820E-04-1.179667494E-03 3.996231965E-05-7.349863506E-05-3.028658830E-04-6.241543793E-05-2.362151820E-04 -3.033686314E-04 9.392237914E-05 5.574852040E-04-1.719400016E-04-8.978081512E-04 5.184639842E-04 6.611557033E-04-2.621628926E-03-4.202232879E-05 9.120335887E-04 2.443189864E-04 2.699553012E-04-2.467493285E-03 5.345178536E-04 2.110108016E-04 1.893584487E-03-7.757202497E-05 3.419068661E-04 1.381725020E-05 2.551036228E-04 5.050208186E-04 7.126549128E-04 1.061013913E-04 4.700910843E-04-3.021061844E-04 2.584009069E-04-1.758051696E-04 5.623230112E-04 3.921715115E-03-1.285501081E-03 -1.329052626E-04 1.168095133E-04-2.682124853E-04 2.608804391E-04-2.978031379E-04 -1.633297988E-04 7.608660323E-04 1.874201647E-04-4.690625756E-04 7.604897731E-05 -6.547818889E-04 5.403363250E-06-2.499124928E-04 4.490752970E-04-2.716866492E-05 -4.905562207E-04-3.240136756E-05 3.687344695E-04-1.167565050E-04-3.114339287E-04 3.403866619E-04 4.281169042E-05-7.509873837E-05-4.224713616E-04 2.854099679E-05 -7.894125826E-04-1.526990714E-04-2.320647604E-05 -2.584264245E+00-5.073265433E-01 8.863126835E-02 1 ATOM 22 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.012380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.2 SECONDS, CPU UTILIZATION IS 75.39% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.2 SECONDS, CPU UTILIZATION IS 75.39% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777304075 -146.8777304075 0.002419597 0.001075992 0 0 2 1 -146.8777435657 -0.0000131581 0.001072200 0.000236053 0 0 3 2 -146.8777451442 -0.0000015786 0.000250995 0.000053751 0 0 4 3 -146.8777452325 -0.0000000882 0.000167458 0.000023332 0 0 5 4 -146.8777452548 -0.0000000223 0.000026705 0.000004760 0 0 6 5 -146.8777452563 -0.0000000015 0.000044692 0.000003730 0 0 7 6 -146.8777452575 -0.0000000011 0.000042681 0.000002298 0 0 8 7 -146.8777452581 -0.0000000006 0.000070937 0.000002040 0 0 9 8 -146.8777452588 -0.0000000008 0.000043277 0.000001824 0 0 10 9 -146.8777452592 -0.0000000004 0.000029152 0.000001958 0 0 11 10 -146.8777452594 -0.0000000002 0.000016117 0.000001299 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777452594 AFTER 11 ITERATIONS HEAT OF FORMATION IS -186.36866 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.479 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 10.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.3 SECONDS, CPU UTILIZATION IS 75.46% STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.3 SECONDS, CPU UTILIZATION IS 75.47% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000427974 -0.000520541 0.000563497 2 C -0.000804430 0.000375507 -0.001468509 3 C -0.000028876 -0.000536797 0.000395007 4 C -0.000100636 -0.000461048 0.000337587 5 C 0.000252979 -0.000721058 -0.000754148 6 C 0.000232063 0.000199161 0.000884952 7 C -0.000010980 0.000126137 -0.000534643 8 C 0.000437672 0.000656624 -0.001506562 9 C 0.000163818 0.000024539 0.001899034 10 C -0.000129247 0.000532978 -0.001179629 11 O 0.000069060 -0.000059535 -0.000303207 12 C -0.000043611 -0.000210924 -0.000302951 13 O 0.000098375 0.000561528 -0.000171957 14 C -0.000381909 0.000642131 0.000661244 15 C 0.001008299 -0.001406086 0.000912418 16 C 0.000944149 -0.000509068 -0.002458800 17 C 0.000406619 0.000148774 0.001891862 18 C 0.000016742 0.000367864 0.000014227 19 O 0.000255946 0.000527573 0.000712647 20 O 0.000095785 0.000494679 -0.000302043 21 O 0.000155952 -0.000156311 0.000560068 22 O -0.000881853 0.002897910 -0.000136348 23 H 0.000114081 -0.000269613 0.000260965 24 H -0.000299477 -0.000163708 0.000760814 25 H 0.000185149 -0.000470976 0.000076100 26 H -0.000652661 -0.000041231 -0.000249790 27 H 0.000454550 -0.000017223 -0.000490454 28 H -0.000049402 0.000375391 -0.000116533 29 H -0.000306102 0.000329559 0.000042795 30 H -0.000044258 -0.000471060 0.000028731 31 H -0.000729823 -0.002245179 -0.000026371 $VIB IVIB= 1 IATOM= 22 ICOORD= 2 E= -146.8777452594 -4.279744438E-04-5.205409867E-04 5.634973971E-04-8.044295232E-04 3.755067449E-04 -1.468508885E-03-2.887604937E-05-5.367969409E-04 3.950071263E-04-1.006364004E-04 -4.610478744E-04 3.375866076E-04 2.529792976E-04-7.210579174E-04-7.541477854E-04 2.320632228E-04 1.991610311E-04 8.849518436E-04-1.097982363E-05 1.261370382E-04 -5.346428589E-04 4.376717809E-04 6.566238420E-04-1.506561841E-03 1.638175159E-04 2.453943090E-05 1.899033557E-03-1.292471787E-04 5.329779561E-04-1.179628715E-03 6.905979310E-05-5.953509315E-05-3.032070192E-04-4.361121494E-05-2.109236934E-04 -3.029512976E-04 9.837531679E-05 5.615279804E-04-1.719573473E-04-3.819091813E-04 6.421314084E-04 6.612435361E-04 1.008298513E-03-1.406086055E-03 9.124176121E-04 9.441492093E-04-5.090675209E-04-2.458800006E-03 4.066191431E-04 1.487737647E-04 1.891861516E-03 1.674238554E-05 3.678643892E-04 1.422712784E-05 2.559455306E-04 5.275734707E-04 7.126466969E-04 9.578542588E-05 4.946789792E-04-3.020433068E-04 1.559518170E-04-1.563109952E-04 5.600681400E-04-8.818530656E-04 2.897910297E-03 -1.363483192E-04 1.140810341E-04-2.696128874E-04 2.609649946E-04-2.994774287E-04 -1.637079260E-04 7.608137471E-04 1.851492639E-04-4.709755537E-04 7.609984874E-05 -6.526609923E-04-4.123106884E-05-2.497899612E-04 4.545502161E-04-1.722337328E-05 -4.904535621E-04-4.940150554E-05 3.753911972E-04-1.165331761E-04-3.061020435E-04 3.295594706E-04 4.279471979E-05-4.425757561E-05-4.710602846E-04 2.873073075E-05 -7.298230384E-04-2.245178830E-03-2.637112148E-05 -2.573062437E+00-5.182843851E-01 8.873147975E-02 1 ATOM 22 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.004234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.3 SECONDS, CPU UTILIZATION IS 75.54% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.3 SECONDS, CPU UTILIZATION IS 75.54% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777431292 -146.8777431292 0.002621680 0.000711030 0 0 2 1 -146.8777554412 -0.0000123120 0.002250036 0.000331098 0 0 3 2 -146.8777585938 -0.0000031525 0.000084726 0.000034226 0 0 4 3 -146.8777586182 -0.0000000244 0.000050091 0.000010063 0 0 5 4 -146.8777586226 -0.0000000044 0.000009318 0.000001849 0 0 6 5 -146.8777586228 -0.0000000002 0.000008784 0.000001134 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777586228 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37704 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 10.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.4 SECONDS, CPU UTILIZATION IS 75.07% STEP CPU TIME = 0.02 TOTAL CPU TIME = 10.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.4 SECONDS, CPU UTILIZATION IS 75.16% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429450 -0.000520013 0.000563745 2 C -0.000802616 0.000373673 -0.001468951 3 C -0.000028125 -0.000538898 0.000395451 4 C -0.000103336 -0.000456882 0.000337273 5 C 0.000254901 -0.000720149 -0.000753478 6 C 0.000242151 0.000197410 0.000883565 7 C -0.000016286 0.000127543 -0.000534206 8 C 0.000448479 0.000672378 -0.001507763 9 C 0.000140926 0.000025245 0.001899311 10 C -0.000115560 0.000538402 -0.001179267 11 O 0.000060865 -0.000064206 -0.000302572 12 C -0.000042747 -0.000193655 -0.000254412 13 O 0.000096586 0.000559861 -0.000171614 14 C -0.000282953 0.000536399 0.000706749 15 C 0.000082111 -0.000523998 0.000640790 16 C 0.000462583 -0.000087231 -0.002430584 17 C 0.000459154 0.000204828 0.001923154 18 C -0.000014414 0.000350168 0.000013842 19 O 0.000255561 0.000517210 0.000713384 20 O 0.000108295 0.000478509 -0.000299573 21 O 0.000160115 -0.000193229 0.000561856 22 O 0.000111524 -0.000324735 0.000032934 23 H 0.000115184 -0.000269019 0.000260792 24 H -0.000298803 -0.000163408 0.000760582 25 H 0.000186059 -0.000470162 0.000075872 26 H -0.000656896 -0.000024773 -0.000266611 27 H 0.000446251 -0.000021549 -0.000494003 28 H -0.000042888 0.000372675 -0.000122365 29 H -0.000308889 0.000335528 0.000041343 30 H -0.000035600 -0.000450632 0.000016778 31 H -0.000452183 -0.000267288 -0.000042024 $VIB IVIB= 1 IATOM= 22 ICOORD= 3 E= -146.8777586228 -4.294497863E-04-5.200130381E-04 5.637451878E-04-8.026156108E-04 3.736733908E-04 -1.468950699E-03-2.812453503E-05-5.388979971E-04 3.954507355E-04-1.033355332E-04 -4.568822847E-04 3.372725140E-04 2.549011046E-04-7.201491515E-04-7.534775901E-04 2.421511117E-04 1.974097256E-04 8.835646675E-04-1.628609699E-05 1.275429262E-04 -5.342060964E-04 4.484789489E-04 6.723783172E-04-1.507762701E-03 1.409260961E-04 2.524477666E-05 1.899311463E-03-1.155598620E-04 5.384017863E-04-1.179266842E-03 6.086469340E-05-6.420587254E-05-3.025721448E-04-4.274727503E-05-1.936546089E-04 -2.544119399E-04 9.658611337E-05 5.598608766E-04-1.716140617E-04-2.829529742E-04 5.363986264E-04 7.067494722E-04 8.211086916E-05-5.239983134E-04 6.407895271E-04 4.625831998E-04-8.723089935E-05-2.430584272E-03 4.591536305E-04 2.048284525E-04 1.923153813E-03-1.441362906E-05 3.501678518E-04 1.384227394E-05 2.555606290E-04 5.172099413E-04 7.133842906E-04 1.082954332E-04 4.785085448E-04-2.995729070E-04 1.601147104E-04-1.932287917E-04 5.618563437E-04 1.115243731E-04-3.247353978E-04 3.293431517E-05 1.151842772E-04-2.690190543E-04 2.607924729E-04-2.988033605E-04 -1.634081286E-04 7.605818261E-04 1.860587494E-04-4.701616059E-04 7.587198481E-05 -6.568963100E-04-2.477315562E-05-2.666105492E-04 4.462513356E-04-2.154926604E-05 -4.940026670E-04-4.288840813E-05 3.726751614E-04-1.223653241E-04-3.088889698E-04 3.355276025E-04 4.134348462E-05-3.559997211E-05-4.506319670E-04 1.677770283E-05 -4.521829524E-04-2.672884474E-04-4.202428060E-05 -2.572748150E+00-5.100747472E-01 7.632787132E-02 1 ATOM 23 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.418861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.5 SECONDS, CPU UTILIZATION IS 75.17% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.5 SECONDS, CPU UTILIZATION IS 75.17% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777429328 -146.8777429328 0.000773398 0.000369120 0 0 2 1 -146.8777446246 -0.0000016918 0.000339929 0.000100376 0 0 3 2 -146.8777448036 -0.0000001790 0.000056970 0.000006898 0 0 4 3 -146.8777448066 -0.0000000030 0.000091225 0.000005336 0 0 5 4 -146.8777448087 -0.0000000021 0.000067876 0.000003727 0 0 6 5 -146.8777448098 -0.0000000010 0.000172884 0.000002786 0 0 7 6 -146.8777448116 -0.0000000019 0.000101832 0.000002925 0 0 8 7 -146.8777448124 -0.0000000008 0.000038773 0.000002077 0 0 9 8 -146.8777448127 -0.0000000003 0.000007005 0.000000976 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777448127 AFTER 9 ITERATIONS HEAT OF FORMATION IS -186.36838 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 10.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.5 SECONDS, CPU UTILIZATION IS 75.22% STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.5 SECONDS, CPU UTILIZATION IS 75.24% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000461697 -0.000504308 0.000564487 2 C -0.000811748 0.000189292 -0.001468133 3 C -0.002001061 -0.001175352 0.000438365 4 C -0.000490636 -0.000399219 0.000353270 5 C 0.000217698 -0.000738395 -0.000752173 6 C 0.000209138 0.000236165 0.000886686 7 C 0.000001214 0.000117119 -0.000534844 8 C 0.000447360 0.000669740 -0.001506520 9 C 0.000138981 0.000026505 0.001899019 10 C -0.000123114 0.000542731 -0.001179372 11 O 0.000079632 -0.000060325 -0.000303741 12 C -0.000042192 -0.000194520 -0.000303292 13 O 0.000089752 0.000513140 -0.000173453 14 C -0.000280689 0.000536837 0.000661951 15 C 0.000087087 -0.000522684 0.000911303 16 C 0.000462486 -0.000091955 -0.002461155 17 C 0.000459461 0.000205661 0.001891876 18 C -0.000014136 0.000350183 0.000014029 19 O 0.000257920 0.000515758 0.000712610 20 O 0.000111822 0.000474633 -0.000302105 21 O 0.000162557 -0.000192072 0.000560280 22 O 0.000101888 -0.000330545 -0.000136844 23 H 0.002546966 0.000501715 0.000199111 24 H -0.000298070 -0.000166696 0.000760641 25 H 0.000200245 -0.000456223 0.000076120 26 H -0.000657378 -0.000024922 -0.000249755 27 H 0.000446266 -0.000022002 -0.000490325 28 H -0.000043468 0.000372316 -0.000116568 29 H -0.000309126 0.000337277 0.000042794 30 H -0.000036513 -0.000450595 0.000028796 31 H -0.000450646 -0.000259260 -0.000023060 $VIB IVIB= 1 IATOM= 23 ICOORD= 1 E= -146.8777448127 -4.616971107E-04-5.043080206E-04 5.644867440E-04-8.117480412E-04 1.892924437E-04 -1.468133062E-03-2.001061187E-03-1.175352398E-03 4.383653892E-04-4.906356894E-04 -3.992191841E-04 3.532701870E-04 2.176982976E-04-7.383945937E-04-7.521726931E-04 2.091375923E-04 2.361651893E-04 8.866860155E-04 1.214140387E-06 1.171188489E-04 -5.348441885E-04 4.473601817E-04 6.697397238E-04-1.506519978E-03 1.389805481E-04 2.650505868E-05 1.899018933E-03-1.231142174E-04 5.427306668E-04-1.179371605E-03 7.963242067E-05-6.032484412E-05-3.037405550E-04-4.219179987E-05-1.945196468E-04 -3.032920457E-04 8.975150259E-05 5.131397090E-04-1.734530563E-04-2.806893860E-04 5.368374147E-04 6.619511659E-04 8.708734242E-05-5.226842208E-04 9.113027230E-04 4.624861370E-04-9.195469143E-05-2.461155192E-03 4.594608599E-04 2.056612264E-04 1.891875701E-03-1.413598803E-05 3.501827121E-04 1.402907675E-05 2.579198548E-04 5.157580396E-04 7.126104951E-04 1.118221268E-04 4.746333566E-04-3.021046337E-04 1.625571577E-04-1.920715885E-04 5.602802697E-04 1.018877010E-04-3.305452638E-04 -1.368436654E-04 2.546966119E-03 5.017154276E-04 1.991105514E-04-2.980699809E-04 -1.666955227E-04 7.606412884E-04 2.002454648E-04-4.562229689E-04 7.611978617E-05 -6.573775693E-04-2.492238053E-05-2.497550069E-04 4.462662179E-04-2.200151080E-05 -4.903246826E-04-4.346822131E-05 3.723158512E-04-1.165679697E-04-3.091256864E-04 3.372768941E-04 4.279403325E-05-3.651268034E-05-4.505953619E-04 2.879554821E-05 -4.506461076E-04-2.592603659E-04-2.305957335E-05 -2.569574631E+00-5.117966486E-01 8.878021234E-02 1 ATOM 23 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.734157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.5 SECONDS, CPU UTILIZATION IS 75.31% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.5 SECONDS, CPU UTILIZATION IS 75.31% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777549063 -146.8777549063 0.000990736 0.000254460 0 0 2 1 -146.8777564143 -0.0000015080 0.000642796 0.000084622 0 0 3 2 -146.8777566714 -0.0000002571 0.000059084 0.000010766 0 0 4 3 -146.8777566774 -0.0000000060 0.000078333 0.000005900 0 0 5 4 -146.8777566805 -0.0000000030 0.000065470 0.000004817 0 0 6 5 -146.8777566819 -0.0000000014 0.000173816 0.000003888 0 0 7 6 -146.8777566843 -0.0000000025 0.000117087 0.000003329 0 0 8 7 -146.8777566855 -0.0000000011 0.000069719 0.000003013 0 0 9 8 -146.8777566860 -0.0000000005 0.000016596 0.000001739 0 0 10 9 -146.8777566861 -0.0000000001 0.000007213 0.000000706 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777566861 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.37583 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 11.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.6 SECONDS, CPU UTILIZATION IS 75.43% STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.6 SECONDS, CPU UTILIZATION IS 75.44% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000438911 -0.000509838 0.000564062 2 C -0.001044089 0.000142366 -0.001464821 3 C -0.000706346 -0.001143424 0.000413921 4 C 0.000084817 -0.000366915 0.000332628 5 C 0.000242115 -0.000760858 -0.000755617 6 C 0.000217366 0.000235744 0.000886168 7 C -0.000015529 0.000078878 -0.000535573 8 C 0.000455048 0.000673199 -0.001506485 9 C 0.000139812 0.000023549 0.001899122 10 C -0.000120009 0.000542106 -0.001179354 11 O 0.000073402 -0.000060930 -0.000303443 12 C -0.000043173 -0.000194396 -0.000303289 13 O 0.000087114 0.000531455 -0.000171969 14 C -0.000280348 0.000536726 0.000661957 15 C 0.000087400 -0.000523968 0.000911287 16 C 0.000463587 -0.000090659 -0.002461121 17 C 0.000459040 0.000205334 0.001891859 18 C -0.000014187 0.000350424 0.000014032 19 O 0.000255621 0.000515633 0.000712669 20 O 0.000110942 0.000475902 -0.000302149 21 O 0.000161122 -0.000192660 0.000560271 22 O 0.000101100 -0.000330030 -0.000136831 23 H 0.000879155 0.000551618 0.000244789 24 H -0.000303072 -0.000165962 0.000760417 25 H 0.000197629 -0.000475849 0.000075621 26 H -0.000657198 -0.000024899 -0.000249758 27 H 0.000446259 -0.000021732 -0.000490331 28 H -0.000043274 0.000372496 -0.000116573 29 H -0.000308865 0.000336910 0.000042790 30 H -0.000036043 -0.000450721 0.000028790 31 H -0.000450486 -0.000259500 -0.000023067 $VIB IVIB= 1 IATOM= 23 ICOORD= 2 E= -146.8777566861 -4.389110160E-04-5.098378897E-04 5.640617412E-04-1.044089407E-03 1.423660271E-04 -1.464821304E-03-7.063455536E-04-1.143424021E-03 4.139205269E-04 8.481733263E-05 -3.669154651E-04 3.326278528E-04 2.421154062E-04-7.608579018E-04-7.556165439E-04 2.173662847E-04 2.357437538E-04 8.861676397E-04-1.552921449E-05 7.887797690E-05 -5.355732164E-04 4.550475075E-04 6.731986457E-04-1.506485447E-03 1.398117434E-04 2.354930446E-05 1.899122235E-03-1.200085953E-04 5.421060033E-04-1.179354498E-03 7.340234144E-05-6.092958466E-05-3.034429939E-04-4.317311864E-05-1.943958797E-04 -3.032894499E-04 8.711407564E-05 5.314546209E-04-1.719692038E-04-2.803484898E-04 5.367264738E-04 6.619566881E-04 8.739967970E-05-5.239682277E-04 9.112868613E-04 4.635873927E-04-9.065944388E-05-2.461120902E-03 4.590401338E-04 2.053344911E-04 1.891858863E-03-1.418668290E-05 3.504242271E-04 1.403237150E-05 2.556209168E-04 5.156328105E-04 7.126685730E-04 1.109422969E-04 4.759022200E-04-3.021487642E-04 1.611220893E-04-1.926595649E-04 5.602705076E-04 1.011001470E-04-3.300299199E-04 -1.368308532E-04 8.791546124E-04 5.516183911E-04 2.447891048E-04-3.030719948E-04 -1.659621498E-04 7.604172095E-04 1.976285992E-04-4.758492064E-04 7.562146158E-05 -6.571980758E-04-2.489904009E-05-2.497578749E-04 4.462592963E-04-2.173202656E-05 -4.903309097E-04-4.327389818E-05 3.724963491E-04-1.165726054E-04-3.088646792E-04 3.369101300E-04 4.278984692E-05-3.604269459E-05-4.507206441E-04 2.879010349E-05 -4.504864351E-04-2.595004594E-04-2.306701955E-05 -2.573949450E+00-5.031840938E-01 8.874546634E-02 1 ATOM 23 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.139560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.6 SECONDS, CPU UTILIZATION IS 75.39% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.6 SECONDS, CPU UTILIZATION IS 75.39% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777521749 -146.8777521749 0.001408192 0.000367217 0 0 2 1 -146.8777538986 -0.0000017237 0.001384215 0.000190732 0 0 3 2 -146.8777544742 -0.0000005756 0.000053529 0.000010512 0 0 4 3 -146.8777544821 -0.0000000079 0.000050493 0.000007006 0 0 5 4 -146.8777544853 -0.0000000032 0.000007259 0.000003633 0 0 6 5 -146.8777544855 -0.0000000002 0.000015251 0.000002577 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777544855 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37445 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.7 SECONDS, CPU UTILIZATION IS 75.41% STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.7 SECONDS, CPU UTILIZATION IS 75.43% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429349 -0.000520085 0.000552442 2 C -0.000802217 0.000375415 -0.001389937 3 C 0.000019268 -0.000519817 0.000012643 4 C -0.000086635 -0.000457072 0.000408079 5 C 0.000257352 -0.000720873 -0.000700811 6 C 0.000243129 0.000196170 0.000890077 7 C -0.000017145 0.000126872 -0.000529584 8 C 0.000448568 0.000672317 -0.001508081 9 C 0.000141109 0.000025133 0.001897290 10 C -0.000115278 0.000538333 -0.001180348 11 O 0.000060278 -0.000064111 -0.000307399 12 C -0.000042784 -0.000193444 -0.000303140 13 O 0.000095937 0.000560801 -0.000192524 14 C -0.000280603 0.000536739 0.000661830 15 C 0.000087871 -0.000524872 0.000911319 16 C 0.000464282 -0.000089663 -0.002460996 17 C 0.000458888 0.000204962 0.001891730 18 C -0.000014325 0.000350106 0.000013919 19 O 0.000255507 0.000517347 0.000711545 20 O 0.000108165 0.000478662 -0.000301366 21 O 0.000159912 -0.000193141 0.000560143 22 O 0.000100256 -0.000329452 -0.000136966 23 H 0.000049032 -0.000287201 0.000462745 24 H -0.000298859 -0.000163479 0.000764631 25 H 0.000186083 -0.000470803 0.000080154 26 H -0.000656967 -0.000024843 -0.000249639 27 H 0.000446266 -0.000021522 -0.000490247 28 H -0.000042929 0.000372669 -0.000116426 29 H -0.000308889 0.000335459 0.000043005 30 H -0.000035610 -0.000450823 0.000028870 31 H -0.000450313 -0.000259784 -0.000022958 $VIB IVIB= 1 IATOM= 23 ICOORD= 3 E= -146.8777544855 -4.293485715E-04-5.200850880E-04 5.524420085E-04-8.022169888E-04 3.754149449E-04 -1.389936874E-03 1.926807298E-05-5.198174828E-04 1.264261028E-05-8.663512452E-05 -4.570717870E-04 4.080791812E-04 2.573519198E-04-7.208733977E-04-7.008110699E-04 2.431287136E-04 1.961701697E-04 8.900770497E-04-1.714477393E-05 1.268723164E-04 -5.295842329E-04 4.485677367E-04 6.723171796E-04-1.508081136E-03 1.411094339E-04 2.513300157E-05 1.897290487E-03-1.152784291E-04 5.383326435E-04-1.180348106E-03 6.027765525E-05-6.411121879E-05-3.073990357E-04-4.278415092E-05-1.934443834E-04 -3.031403583E-04 9.593692236E-05 5.608011904E-04-1.925238850E-04-2.806034022E-04 5.367394482E-04 6.618300649E-04 8.787096125E-05-5.248721707E-04 9.113187706E-04 4.642823611E-04-8.966326632E-05-2.460995593E-03 4.588882589E-04 2.049617001E-04 1.891729693E-03-1.432549987E-05 3.501064873E-04 1.391887485E-05 2.555069560E-04 5.173470553E-04 7.115454057E-04 1.081647035E-04 4.786621643E-04-3.013662730E-04 1.599122766E-04-1.931414398E-04 5.601431145E-04 1.002556733E-04-3.294524071E-04 -1.369658479E-04 4.903245534E-05-2.872007292E-04 4.627447262E-04-2.988589241E-04 -1.634790611E-04 7.646314267E-04 1.860825249E-04-4.708034820E-04 8.015385689E-05 -6.569665395E-04-2.484261083E-05-2.496386334E-04 4.462660418E-04-2.152164315E-05 -4.902473788E-04-4.292852731E-05 3.726693757E-04-1.164263236E-04-3.088888630E-04 3.354592950E-04 4.300525417E-05-3.560953895E-05-4.508230246E-04 2.887041848E-05 -4.503133334E-04-2.597837796E-04-2.295819493E-05 -2.572635981E+00-5.100316166E-01 9.543104207E-02 1 ATOM 24 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.483423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.7 SECONDS, CPU UTILIZATION IS 75.49% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.7 SECONDS, CPU UTILIZATION IS 75.49% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777568451 -146.8777568451 0.001070317 0.000266274 0 0 2 1 -146.8777582898 -0.0000014446 0.000723713 0.000096081 0 0 3 2 -146.8777585596 -0.0000002698 0.000033828 0.000009429 0 0 4 3 -146.8777585641 -0.0000000045 0.000021368 0.000003490 0 0 5 4 -146.8777585650 -0.0000000010 0.000006555 0.000001097 0 0 6 5 -146.8777585651 -0.0000000001 0.000010336 0.000000720 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777585651 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37701 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.7 SECONDS, CPU UTILIZATION IS 75.58% STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.8 SECONDS, CPU UTILIZATION IS 75.59% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000425540 -0.000507482 0.000563977 2 C -0.000891497 0.000092893 -0.001477088 3 C -0.000054178 -0.000550957 0.000395784 4 C -0.000107024 -0.000455120 0.000338005 5 C 0.000233228 -0.000706801 -0.000753028 6 C 0.000234611 0.000460993 0.000897208 7 C -0.000376936 -0.000084937 -0.000544750 8 C 0.000454424 0.000676170 -0.001506649 9 C 0.000138810 0.000023613 0.001898978 10 C -0.000119004 0.000540991 -0.001179667 11 O 0.000060375 -0.000070512 -0.000303451 12 C -0.000041984 -0.000193932 -0.000303278 13 O 0.000096975 0.000559804 -0.000172008 14 C -0.000280148 0.000536549 0.000661950 15 C 0.000086993 -0.000524205 0.000911281 16 C 0.000463738 -0.000090361 -0.002461077 17 C 0.000459164 0.000204793 0.001891826 18 C -0.000013331 0.000349685 0.000013966 19 O 0.000253258 0.000518395 0.000712654 20 O 0.000108333 0.000477336 -0.000302090 21 O 0.000160714 -0.000193026 0.000560253 22 O 0.000101236 -0.000330135 -0.000136847 23 H 0.000116046 -0.000273311 0.000260869 24 H 0.000206682 0.000056995 0.000765095 25 H 0.000185995 -0.000470008 0.000076090 26 H -0.000656936 -0.000024605 -0.000249750 27 H 0.000446112 -0.000021630 -0.000490307 28 H -0.000045285 0.000373030 -0.000116488 29 H -0.000308518 0.000335945 0.000042804 30 H -0.000035899 -0.000450726 0.000028794 31 H -0.000450415 -0.000259441 -0.000023055 $VIB IVIB= 1 IATOM= 24 ICOORD= 1 E= -146.8777585651 -4.255398186E-04-5.074820357E-04 5.639774695E-04-8.914972748E-04 9.289257519E-05 -1.477087668E-03-5.417781436E-05-5.509566538E-04 3.957835830E-04-1.070237267E-04 -4.551201299E-04 3.380045635E-04 2.332278280E-04-7.068008347E-04-7.530284587E-04 2.346114286E-04 4.609929745E-04 8.972083299E-04-3.769360596E-04-8.493700995E-05 -5.447502804E-04 4.544238629E-04 6.761696911E-04-1.506649168E-03 1.388097407E-04 2.361344194E-05 1.898977981E-03-1.190044525E-04 5.409906819E-04-1.179666664E-03 6.037503393E-05-7.051222156E-05-3.034512820E-04-4.198380474E-05-1.939318027E-04 -3.032784098E-04 9.697466948E-05 5.598035506E-04-1.720083512E-04-2.801484337E-04 5.365491126E-04 6.619501779E-04 8.699338251E-05-5.242054987E-04 9.112809950E-04 4.637381840E-04-9.036115099E-05-2.461076899E-03 4.591642898E-04 2.047934849E-04 1.891825691E-03-1.333053796E-05 3.496845321E-04 1.396620017E-05 2.532583643E-04 5.183949066E-04 7.126541600E-04 1.083331839E-04 4.773355380E-04-3.020896282E-04 1.607136907E-04-1.930262670E-04 5.602534845E-04 1.012358386E-04-3.301347219E-04 -1.368472448E-04 1.160456087E-04-2.733106832E-04 2.608687960E-04 2.066820017E-04 5.699504420E-05 7.650950828E-04 1.859945151E-04-4.700084297E-04 7.608964458E-05 -6.569355010E-04-2.460477189E-05-2.497498908E-04 4.461123250E-04-2.163041323E-05 -4.903071239E-04-4.528455807E-05 3.730297083E-04-1.164880513E-04-3.085175181E-04 3.359445800E-04 4.280397871E-05-3.589932031E-05-4.507259887E-04 2.879370777E-05 -4.504151276E-04-2.594412083E-04-2.305472592E-05 -2.565041190E+00-5.107148183E-01 8.862395626E-02 1 ATOM 24 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.889905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.8 SECONDS, CPU UTILIZATION IS 75.54% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.8 SECONDS, CPU UTILIZATION IS 75.54% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777445029 -146.8777445029 0.000842523 0.000386457 0 0 2 1 -146.8777463041 -0.0000018011 0.000409616 0.000111202 0 0 3 2 -146.8777464983 -0.0000001942 0.000045533 0.000007457 0 0 4 3 -146.8777465016 -0.0000000034 0.000070016 0.000005767 0 0 5 4 -146.8777465041 -0.0000000025 0.000041449 0.000003953 0 0 6 5 -146.8777465050 -0.0000000009 0.000100061 0.000002907 0 0 7 6 -146.8777465064 -0.0000000014 0.000065591 0.000002327 0 0 8 7 -146.8777465070 -0.0000000006 0.000052627 0.000001676 0 0 9 8 -146.8777465073 -0.0000000003 0.000025901 0.000001206 0 0 10 9 -146.8777465074 -0.0000000001 0.000016277 0.000000767 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777465074 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.36944 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 11.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.8 SECONDS, CPU UTILIZATION IS 75.66% STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.8 SECONDS, CPU UTILIZATION IS 75.67% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000414338 -0.000537771 0.000563084 2 C -0.000977939 0.000231928 -0.001475182 3 C -0.000042070 -0.000534751 0.000395750 4 C -0.000081528 -0.000469183 0.000336678 5 C 0.000231287 -0.000754614 -0.000756052 6 C 0.000361311 -0.000032218 0.000868345 7 C -0.000180566 -0.002062811 -0.000621455 8 C 0.000472906 0.000659807 -0.001506194 9 C 0.000135949 0.000017260 0.001899116 10 C -0.000113914 0.000540273 -0.001179262 11 O 0.000057506 -0.000065064 -0.000303087 12 C -0.000045750 -0.000193592 -0.000303323 13 O 0.000098383 0.000560691 -0.000171966 14 C -0.000279010 0.000535705 0.000661931 15 C 0.000086769 -0.000526510 0.000911271 16 C 0.000466206 -0.000087986 -0.002461027 17 C 0.000457843 0.000203531 0.001891795 18 C -0.000012258 0.000350586 0.000013988 19 O 0.000251053 0.000521360 0.000712584 20 O 0.000106918 0.000478224 -0.000302157 21 O 0.000158116 -0.000194559 0.000560207 22 O 0.000100376 -0.000329769 -0.000136848 23 H 0.000111890 -0.000271562 0.000260870 24 H -0.000083626 0.002477220 0.000872803 25 H 0.000184983 -0.000471146 0.000076112 26 H -0.000656557 -0.000024489 -0.000249751 27 H 0.000445699 -0.000020605 -0.000490299 28 H -0.000046541 0.000374660 -0.000116486 29 H -0.000307727 0.000335820 0.000042806 30 H -0.000035189 -0.000450844 0.000028798 31 H -0.000450182 -0.000259591 -0.000023048 $VIB IVIB= 1 IATOM= 24 ICOORD= 2 E= -146.8777465074 -4.143378955E-04-5.377705182E-04 5.630843445E-04-9.779388809E-04 2.319284606E-04 -1.475182109E-03-4.207004447E-05-5.347514624E-04 3.957499654E-04-8.152828665E-05 -4.691831632E-04 3.366781773E-04 2.312874045E-04-7.546139591E-04-7.560515455E-04 3.613110166E-04-3.221767207E-05 8.683445526E-04-1.805657118E-04-2.062811183E-03 -6.214546338E-04 4.729055853E-04 6.598072408E-04-1.506194462E-03 1.359492866E-04 1.726046922E-05 1.899115891E-03-1.139138407E-04 5.402726639E-04-1.179262109E-03 5.750591758E-05-6.506371435E-05-3.030873377E-04-4.575044576E-05-1.935924942E-04 -3.033225492E-04 9.838292573E-05 5.606911920E-04-1.719664106E-04-2.790100863E-04 5.357048260E-04 6.619313236E-04 8.676931121E-05-5.265098872E-04 9.112706124E-04 4.662064466E-04-8.798629813E-05-2.461027476E-03 4.578433654E-04 2.035307340E-04 1.891794884E-03-1.225847044E-05 3.505862067E-04 1.398810344E-05 2.510532896E-04 5.213599393E-04 7.125844462E-04 1.069181190E-04 4.782242112E-04-3.021574731E-04 1.581158948E-04-1.945588507E-04 5.602065965E-04 1.003760143E-04-3.297693824E-04 -1.368476496E-04 1.118899533E-04-2.715623621E-04 2.608699023E-04-8.362640322E-05 2.477219735E-03 8.728031595E-04 1.849826947E-04-4.711462244E-04 7.611178622E-05 -6.565570351E-04-2.448861676E-05-2.497505474E-04 4.456988503E-04-2.060492399E-05 -4.902987971E-04-4.654132441E-05 3.746601023E-04-1.164859687E-04-3.077266956E-04 3.358201837E-04 4.280551692E-05-3.518940222E-05-4.508444089E-04 2.879786663E-05 -4.501815521E-04-2.595908443E-04-2.304806083E-05 -2.572874819E+00-5.075477843E-01 8.854121372E-02 1 ATOM 24 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.195635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.8 SECONDS, CPU UTILIZATION IS 75.74% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.8 SECONDS, CPU UTILIZATION IS 75.69% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777471129 -146.8777471129 0.001369341 0.000325817 0 0 2 1 -146.8777488665 -0.0000017536 0.001596399 0.000178877 0 0 3 2 -146.8777496163 -0.0000007499 0.000125743 0.000019231 0 0 4 3 -146.8777496361 -0.0000000198 0.000105278 0.000013146 0 0 5 4 -146.8777496442 -0.0000000081 0.000025202 0.000007657 0 0 6 5 -146.8777496452 -0.0000000010 0.000040883 0.000005310 0 0 7 6 -146.8777496462 -0.0000000010 0.000014593 0.000001661 0 0 8 7 -146.8777496463 -0.0000000002 0.000016230 0.000001316 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777496463 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.37141 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 11.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.1 SECONDS, CPU UTILIZATION IS 74.64% STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.1 SECONDS, CPU UTILIZATION IS 74.65% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430616 -0.000519175 0.000553023 2 C -0.000801400 0.000368636 -0.001378206 3 C -0.000030106 -0.000538094 0.000387539 4 C -0.000099909 -0.000457312 0.000342783 5 C 0.000252111 -0.000726951 -0.000726131 6 C 0.000240149 0.000188118 0.000973061 7 C -0.000020576 0.000029522 -0.000882211 8 C 0.000450955 0.000671237 -0.001513712 9 C 0.000140233 0.000024349 0.001898793 10 C -0.000116089 0.000539437 -0.001181403 11 O 0.000063158 -0.000063021 -0.000315235 12 C -0.000043029 -0.000193590 -0.000302952 13 O 0.000096463 0.000559099 -0.000173433 14 C -0.000280473 0.000536671 0.000661888 15 C 0.000087817 -0.000524921 0.000911376 16 C 0.000464355 -0.000089644 -0.002460831 17 C 0.000458847 0.000204993 0.001891501 18 C -0.000014296 0.000350202 0.000013337 19 O 0.000255238 0.000517419 0.000713869 20 O 0.000108327 0.000478354 -0.000302203 21 O 0.000159903 -0.000193165 0.000560015 22 O 0.000100302 -0.000329485 -0.000137104 23 H 0.000115031 -0.000269354 0.000264938 24 H -0.000294124 -0.000044492 0.000930729 25 H 0.000186181 -0.000470195 0.000076659 26 H -0.000656963 -0.000024832 -0.000249530 27 H 0.000446253 -0.000021509 -0.000490054 28 H -0.000043004 0.000372686 -0.000115566 29 H -0.000308797 0.000335603 0.000043012 30 H -0.000035620 -0.000450821 0.000028935 31 H -0.000450320 -0.000259766 -0.000022886 $VIB IVIB= 1 IATOM= 24 ICOORD= 3 E= -146.8777496463 -4.306163490E-04-5.191746754E-04 5.530227329E-04-8.013997053E-04 3.686359776E-04 -1.378206357E-03-3.010633588E-05-5.380942256E-04 3.875393729E-04-9.990890733E-05 -4.573120310E-04 3.427830397E-04 2.521108769E-04-7.269510072E-04-7.261306575E-04 2.401486619E-04 1.881178583E-04 9.730606345E-04-2.057609279E-05 2.952242891E-05 -8.822107298E-04 4.509553474E-04 6.712365880E-04-1.513712495E-03 1.402328201E-04 2.434945701E-05 1.898793121E-03-1.160894887E-04 5.394371888E-04-1.181402915E-03 6.315836430E-05-6.302051857E-05-3.152346968E-04-4.302915735E-05-1.935897810E-04 -3.029519889E-04 9.646309171E-05 5.590987123E-04-1.734331764E-04-2.804725260E-04 5.366711300E-04 6.618879025E-04 8.781685486E-05-5.249207716E-04 9.113760865E-04 4.643551149E-04-8.964374080E-05-2.460831348E-03 4.588470751E-04 2.049932349E-04 1.891500603E-03-1.429563771E-05 3.502022057E-04 1.333725927E-05 2.552381328E-04 5.174194605E-04 7.138685749E-04 1.083271855E-04 4.783538524E-04-3.022033520E-04 1.599027006E-04-1.931654160E-04 5.600145373E-04 1.003022124E-04-3.294854707E-04 -1.371043707E-04 1.150307311E-04-2.693538642E-04 2.649375339E-04-2.941240150E-04 -4.449241355E-05 9.307292984E-04 1.861814717E-04-4.701953545E-04 7.665918831E-05 -6.569634696E-04-2.483201315E-05-2.495296412E-04 4.462525812E-04-2.150871250E-05 -4.900535766E-04-4.300403157E-05 3.726855369E-04-1.155661229E-04-3.087973482E-04 3.356034103E-04 4.301202099E-05-3.561991683E-05-4.508213910E-04 2.893541264E-05 -4.503202413E-04-2.597656550E-04-2.288589086E-05 -2.572794491E+00-5.102784725E-01 9.439050253E-02 1 ATOM 25 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.208820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.2 SECONDS, CPU UTILIZATION IS 74.60% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.2 SECONDS, CPU UTILIZATION IS 74.60% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777395264 -146.8777395264 0.002088337 0.000730085 0 0 2 1 -146.8777459540 -0.0000064276 0.000979989 0.000136745 0 0 3 2 -146.8777468405 -0.0000008865 0.000294813 0.000040988 0 0 4 3 -146.8777469219 -0.0000000815 0.000141969 0.000024284 0 0 5 4 -146.8777469385 -0.0000000165 0.000025252 0.000003289 0 0 6 5 -146.8777469394 -0.0000000009 0.000043082 0.000002806 0 0 7 6 -146.8777469400 -0.0000000006 0.000051395 0.000002186 0 0 8 7 -146.8777469404 -0.0000000004 0.000083550 0.000001688 0 0 9 8 -146.8777469409 -0.0000000005 0.000059232 0.000001646 0 0 10 9 -146.8777469412 -0.0000000003 0.000023072 0.000000932 0 0 11 10 -146.8777469413 -0.0000000001 0.000004206 0.000000450 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777469413 AFTER 11 ITERATIONS HEAT OF FORMATION IS -186.36971 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 11.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.2 SECONDS, CPU UTILIZATION IS 74.67% STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.2 SECONDS, CPU UTILIZATION IS 74.69% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429498 -0.000510748 0.000563653 2 C -0.000827773 0.000326127 -0.001468556 3 C -0.000027906 -0.000493562 0.000395073 4 C -0.000184730 -0.000633205 0.000336097 5 C 0.000293475 -0.000680083 -0.000753077 6 C 0.000246764 0.000170073 0.000884029 7 C -0.000012424 0.000143154 -0.000534445 8 C 0.000435952 0.000694890 -0.001506022 9 C 0.000140186 0.000026063 0.001898903 10 C -0.000120004 0.000539256 -0.001179505 11 O 0.000068513 -0.000062491 -0.000303198 12 C -0.000041379 -0.000193596 -0.000303268 13 O -0.001707740 -0.000134057 -0.000125677 14 C -0.000280990 0.000536813 0.000661942 15 C 0.000087229 -0.000523019 0.000911299 16 C 0.000462877 -0.000091489 -0.002461128 17 C 0.000459401 0.000205469 0.001891855 18 C -0.000014210 0.000349797 0.000014019 19 O 0.000252283 0.000505483 0.000712418 20 O 0.000111054 0.000476547 -0.000302109 21 O 0.000161952 -0.000192331 0.000560269 22 O 0.000101608 -0.000330403 -0.000136837 23 H 0.000129289 -0.000257505 0.000260903 24 H -0.000298801 -0.000164532 0.000760987 25 H 0.002045441 0.000340847 0.000030454 26 H -0.000657235 -0.000024814 -0.000249752 27 H 0.000446251 -0.000021834 -0.000490321 28 H -0.000043240 0.000372490 -0.000116562 29 H -0.000309453 0.000336601 0.000042826 30 H -0.000036310 -0.000450632 0.000028791 31 H -0.000450582 -0.000259309 -0.000023058 $VIB IVIB= 1 IATOM= 25 ICOORD= 1 E= -146.8777469413 -4.294983812E-04-5.107480222E-04 5.636526778E-04-8.277732383E-04 3.261267642E-04 -1.468555578E-03-2.790625422E-05-4.935615832E-04 3.950725393E-04-1.847300601E-04 -6.332049983E-04 3.360970602E-04 2.934747692E-04-6.800830867E-04-7.530771465E-04 2.467640365E-04 1.700728990E-04 8.840287149E-04-1.242399075E-05 1.431541781E-04 -5.344454313E-04 4.359522413E-04 6.948904747E-04-1.506022473E-03 1.401858465E-04 2.606324651E-05 1.898902582E-03-1.200039663E-04 5.392561546E-04-1.179504570E-03 6.851303441E-05-6.249117762E-05-3.031984298E-04-4.137885675E-05-1.935964281E-04 -3.032676239E-04-1.707739530E-03-1.340567670E-04-1.256774785E-04-2.809904553E-04 5.368133173E-04 6.619419982E-04 8.722948904E-05-5.230188322E-04 9.112985331E-04 4.628772706E-04-9.148939226E-05-2.461128074E-03 4.594009940E-04 2.054685172E-04 1.891855163E-03-1.421004277E-05 3.497967032E-04 1.401851072E-05 2.522834834E-04 5.054830913E-04 7.124184312E-04 1.110544330E-04 4.765468013E-04-3.021088178E-04 1.619522153E-04-1.923311568E-04 5.602685231E-04 1.016075472E-04-3.304032980E-04 -1.368367584E-04 1.292889520E-04-2.575052219E-04 2.609026228E-04-2.988011425E-04 -1.645316291E-04 7.609868722E-04 2.045440506E-03 3.408471309E-04 3.045425248E-05 -6.572345942E-04-2.481354481E-05-2.497522777E-04 4.462507399E-04-2.183387070E-05 -4.903211515E-04-4.323973172E-05 3.724901388E-04-1.165616984E-04-3.094526049E-04 3.366011092E-04 4.282569271E-05-3.631045890E-05-4.506322504E-04 2.879119041E-05 -4.505822511E-04-2.593092669E-04-2.305785533E-05 -2.567275897E+00-5.124862004E-01 8.875677622E-02 1 ATOM 25 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.723236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.2 SECONDS, CPU UTILIZATION IS 74.75% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.2 SECONDS, CPU UTILIZATION IS 74.75% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777541083 -146.8777541083 0.001378563 0.000594462 0 0 2 1 -146.8777573633 -0.0000032550 0.000788281 0.000133846 0 0 3 2 -146.8777577716 -0.0000004083 0.000082241 0.000022214 0 0 4 3 -146.8777577836 -0.0000000119 0.000037889 0.000009971 0 0 5 4 -146.8777577857 -0.0000000021 0.000016967 0.000001411 0 0 6 5 -146.8777577859 -0.0000000002 0.000024244 0.000001015 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777577859 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37652 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 11.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.3 SECONDS, CPU UTILIZATION IS 74.77% STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.3 SECONDS, CPU UTILIZATION IS 74.79% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000432006 -0.000511046 0.000563850 2 C -0.000811657 0.000345386 -0.001469246 3 C -0.000020564 -0.000545231 0.000395259 4 C -0.000631485 -0.000889843 0.000346263 5 C 0.000265532 -0.000782225 -0.000756056 6 C 0.000224836 0.000198070 0.000884839 7 C -0.000007890 0.000131863 -0.000534579 8 C 0.000440736 0.000668417 -0.001506572 9 C 0.000142407 0.000028945 0.001899070 10 C -0.000117175 0.000537148 -0.001179511 11 O 0.000064528 -0.000066541 -0.000303216 12 C -0.000041967 -0.000193441 -0.000303255 13 O -0.000198338 0.000083938 -0.000170557 14 C -0.000280798 0.000536869 0.000661949 15 C 0.000087045 -0.000523261 0.000911286 16 C 0.000462991 -0.000091215 -0.002461106 17 C 0.000459335 0.000205247 0.001891854 18 C -0.000014127 0.000349819 0.000014013 19 O 0.000260826 0.000516851 0.000712747 20 O 0.000110886 0.000476278 -0.000302085 21 O 0.000161616 -0.000192501 0.000560282 22 O 0.000101508 -0.000330368 -0.000136835 23 H 0.000128828 -0.000275121 0.000260304 24 H -0.000298631 -0.000164659 0.000760784 25 H 0.000993899 0.000533635 0.000068695 26 H -0.000657227 -0.000024785 -0.000249767 27 H 0.000446248 -0.000021762 -0.000490325 28 H -0.000043209 0.000372565 -0.000116571 29 H -0.000309400 0.000336929 0.000042768 30 H -0.000036196 -0.000450650 0.000028785 31 H -0.000450550 -0.000259310 -0.000023068 $VIB IVIB= 1 IATOM= 25 ICOORD= 2 E= -146.8777577859 -4.320059140E-04-5.110456375E-04 5.638501064E-04-8.116565478E-04 3.453859029E-04 -1.469246072E-03-2.056408018E-05-5.452313572E-04 3.952585340E-04-6.314851983E-04 -8.898428825E-04 3.462632016E-04 2.655320916E-04-7.822248030E-04-7.560555835E-04 2.248361495E-04 1.980698930E-04 8.848394404E-04-7.890092240E-06 1.318633106E-04 -5.345788331E-04 4.407356840E-04 6.684167697E-04-1.506572138E-03 1.424072956E-04 2.894453316E-05 1.899070357E-03-1.171754800E-04 5.371484506E-04-1.179511283E-03 6.452822122E-05-6.654137157E-05-3.032159218E-04-4.196678946E-05-1.934405920E-04 -3.032547552E-04-1.983381032E-04 8.393768013E-05-1.705567739E-04-2.807983912E-04 5.368686702E-04 6.619489259E-04 8.704523810E-05-5.232605614E-04 9.112858077E-04 4.629914236E-04-9.121532443E-05-2.461105986E-03 4.593346166E-04 2.052470782E-04 1.891853526E-03-1.412698743E-05 3.498192594E-04 1.401337574E-05 2.608255304E-04 5.168506319E-04 7.127470492E-04 1.108859058E-04 4.762775809E-04-3.020847732E-04 1.616161036E-04-1.925008703E-04 5.602824694E-04 1.015083813E-04-3.303684156E-04 -1.368352655E-04 1.288278139E-04-2.751209829E-04 2.603038257E-04-2.986314495E-04 -1.646589449E-04 7.607838452E-04 9.938989341E-04 5.336346832E-04 6.869471125E-05 -6.572272451E-04-2.478507051E-05-2.497666423E-04 4.462475224E-04-2.176188630E-05 -4.903246805E-04-4.320880358E-05 3.725651542E-04-1.165712842E-04-3.093999157E-04 3.369294817E-04 4.276829700E-05-3.619582441E-05-4.506504721E-04 2.878459775E-05 -4.505500896E-04-2.593099076E-04-2.306807685E-05 -2.573115347E+00-5.011489082E-01 8.869412552E-02 1 ATOM 25 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.006253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.3 SECONDS, CPU UTILIZATION IS 74.80% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.3 SECONDS, CPU UTILIZATION IS 74.80% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777518593 -146.8777518593 0.002399938 0.000297996 0 0 2 1 -146.8777559469 -0.0000040877 0.001988162 0.000126187 0 0 3 2 -146.8777570085 -0.0000010615 0.000050920 0.000011215 0 0 4 3 -146.8777570152 -0.0000000068 0.000042386 0.000006023 0 0 5 4 -146.8777570174 -0.0000000021 0.000006374 0.000001033 0 0 6 5 -146.8777570174 -0.0000000001 0.000007656 0.000000620 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777570174 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37603 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 11.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 74.82% STEP CPU TIME = 0.02 TOTAL CPU TIME = 11.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 74.90% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429295 -0.000520113 0.000562383 2 C -0.000802581 0.000373700 -0.001460199 3 C -0.000028518 -0.000539684 0.000367266 4 C -0.000113227 -0.000460303 0.000321362 5 C 0.000255347 -0.000723377 -0.000724850 6 C 0.000242203 0.000197320 0.000892300 7 C -0.000016426 0.000127644 -0.000536587 8 C 0.000448824 0.000671304 -0.001503570 9 C 0.000141177 0.000025274 0.001897562 10 C -0.000115272 0.000538361 -0.001178910 11 O 0.000060320 -0.000064404 -0.000305365 12 C -0.000042751 -0.000193457 -0.000303172 13 O 0.000156631 0.000578137 -0.000237289 14 C -0.000280609 0.000536771 0.000661727 15 C 0.000087857 -0.000524838 0.000911353 16 C 0.000464246 -0.000089725 -0.002460969 17 C 0.000458895 0.000204974 0.001891704 18 C -0.000014314 0.000350092 0.000013918 19 O 0.000255601 0.000517829 0.000709752 20 O 0.000108127 0.000478674 -0.000302558 21 O 0.000159950 -0.000193122 0.000560114 22 O 0.000100274 -0.000329461 -0.000137049 23 H 0.000115212 -0.000269461 0.000265111 24 H -0.000298782 -0.000163377 0.000761419 25 H 0.000135571 -0.000479887 0.000141139 26 H -0.000656969 -0.000024848 -0.000249555 27 H 0.000446267 -0.000021528 -0.000490232 28 H -0.000042930 0.000372666 -0.000116416 29 H -0.000308891 0.000335441 0.000043605 30 H -0.000035621 -0.000450822 0.000028891 31 H -0.000450317 -0.000259783 -0.000022883 $VIB IVIB= 1 IATOM= 25 ICOORD= 3 E= -146.8777570174 -4.292951999E-04-5.201133632E-04 5.623825832E-04-8.025808167E-04 3.736999948E-04 -1.460198818E-03-2.851824806E-05-5.396837572E-04 3.672658930E-04-1.132273061E-04 -4.603026936E-04 3.213616575E-04 2.553465935E-04-7.233770772E-04-7.248497186E-04 2.422025306E-04 1.973200578E-04 8.923002668E-04-1.642567223E-05 1.276440910E-04 -5.365872663E-04 4.488242757E-04 6.713043852E-04-1.503569567E-03 1.411766704E-04 2.527387070E-05 1.897562399E-03-1.152717885E-04 5.383610494E-04-1.178910415E-03 6.032040919E-05-6.440392933E-05-3.053649986E-04-4.275085392E-05-1.934565108E-04 -3.031723889E-04 1.566312462E-04 5.781370047E-04-2.372889649E-04-2.806094753E-04 5.367710096E-04 6.617268111E-04 8.785665656E-05-5.248384949E-04 9.113526855E-04 4.642456225E-04-8.972475279E-05-2.460969119E-03 4.588951721E-04 2.049744729E-04 1.891703809E-03-1.431362994E-05 3.500916497E-04 1.391781154E-05 2.556009475E-04 5.178291052E-04 7.097523445E-04 1.081268359E-04 4.786738257E-04-3.025576344E-04 1.599498491E-04-1.931217239E-04 5.601136452E-04 1.002739592E-04-3.294611172E-04 -1.370492884E-04 1.152120157E-04-2.694605607E-04 2.651105020E-04-2.987817868E-04 -1.633773719E-04 7.614190895E-04 1.355709389E-04-4.798868736E-04 1.411389366E-04 -6.569688464E-04-2.484751375E-05-2.495554856E-04 4.462673949E-04-2.152778513E-05 -4.902320368E-04-4.292951897E-05 3.726658972E-04-1.164156974E-04-3.088905047E-04 3.354413360E-04 4.360505305E-05-3.562080361E-05-4.508215548E-04 2.889091304E-05 -4.503166669E-04-2.597826699E-04-2.288300127E-05 -2.572623087E+00-5.100304109E-01 9.782861539E-02 1 ATOM 26 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.757525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 74.90% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 74.90% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777594730 -146.8777594730 0.001024230 0.000150657 0 0 2 1 -146.8777612224 -0.0000017493 0.000643965 0.000064420 0 0 3 2 -146.8777614963 -0.0000002739 0.000047672 0.000012838 0 0 4 3 -146.8777615022 -0.0000000059 0.000023220 0.000004714 0 0 5 4 -146.8777615034 -0.0000000012 0.000008022 0.000000958 0 0 6 5 -146.8777615035 -0.0000000001 0.000014077 0.000000740 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777615035 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37885 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 11.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 74.98% STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 75.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000428791 -0.000520505 0.000563530 2 C -0.000803594 0.000374725 -0.001468578 3 C -0.000027681 -0.000538901 0.000394978 4 C -0.000103443 -0.000457772 0.000337766 5 C 0.000255181 -0.000718864 -0.000754096 6 C 0.000238771 0.000195151 0.000884646 7 C -0.000015381 0.000127141 -0.000534576 8 C 0.000449748 0.000668700 -0.001506470 9 C 0.000096409 0.000035321 0.001898983 10 C -0.000141786 0.000551471 -0.001179447 11 O 0.000069052 -0.000065476 -0.000303247 12 C -0.000134506 0.000096390 -0.000303766 13 O 0.000097197 0.000560164 -0.000171973 14 C -0.000612595 0.000746158 0.000662436 15 C 0.000048971 -0.000812906 0.000910877 16 C 0.000440280 -0.000092331 -0.002461525 17 C 0.000462886 0.000204906 0.001891878 18 C -0.000043518 0.000357201 0.000013665 19 O 0.000257004 0.000519999 0.000712655 20 O 0.000046030 0.000410068 -0.000302591 21 O 0.000159152 -0.000198353 0.000560364 22 O 0.000102160 -0.000325377 -0.000136731 23 H 0.000114839 -0.000269188 0.000260933 24 H -0.000298756 -0.000162937 0.000760854 25 H 0.000185772 -0.000470421 0.000076088 26 H -0.000023070 -0.000187905 -0.000248368 27 H 0.000446279 -0.000021749 -0.000490302 28 H -0.000041985 0.000377104 -0.000116530 29 H -0.000300642 0.000328488 0.000042846 30 H -0.000034115 -0.000451729 0.000028773 31 H -0.000459866 -0.000258574 -0.000023073 $VIB IVIB= 1 IATOM= 26 ICOORD= 1 E= -146.8777615035 -4.287914004E-04-5.205046280E-04 5.635299442E-04-8.035941970E-04 3.747253468E-04 -1.468577801E-03-2.768126833E-05-5.389014093E-04 3.949777693E-04-1.034429730E-04 -4.577722204E-04 3.377658959E-04 2.551814661E-04-7.188640774E-04-7.540962385E-04 2.387711373E-04 1.951510142E-04 8.846462571E-04-1.538146376E-05 1.271405955E-04 -5.345760443E-04 4.497477342E-04 6.687000192E-04-1.506469609E-03 9.640875180E-05 3.532119014E-05 1.898982527E-03-1.417862894E-04 5.514707896E-04-1.179446609E-03 6.905244877E-05-6.547631847E-05-3.032468786E-04-1.345059276E-04 9.638994638E-05 -3.037658792E-04 9.719660812E-05 5.601638816E-04-1.719732202E-04-6.125954189E-04 7.461578711E-04 6.624363448E-04 4.897140539E-05-8.129058278E-04 9.108772723E-04 4.402800787E-04-9.233106635E-05-2.461524998E-03 4.628862824E-04 2.049063231E-04 1.891877810E-03-4.351835133E-05 3.572011738E-04 1.366468524E-05 2.570037396E-04 5.199991285E-04 7.126549435E-04 4.603022117E-05 4.100680085E-04-3.025911229E-04 1.591517606E-04-1.983531782E-04 5.603643283E-04 1.021595438E-04-3.253771768E-04 -1.367309365E-04 1.148394789E-04-2.691881208E-04 2.609328748E-04-2.987560308E-04 -1.629365354E-04 7.608544222E-04 1.857721633E-04-4.704211659E-04 7.608767818E-05 -2.307002598E-05-1.879045999E-04-2.483679322E-04 4.462788206E-04-2.174869475E-05 -4.903015387E-04-4.198504962E-05 3.771043256E-04-1.165304050E-04-3.006421246E-04 3.284882933E-04 4.284623645E-05-3.411542620E-05-4.517290963E-04 2.877320583E-05 -4.598656938E-04-2.585737914E-04-2.307298250E-05 -2.566282266E+00-5.104255736E-01 8.870043973E-02 1 ATOM 26 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.608774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 74.95% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 74.95% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777425473 -146.8777425473 0.000857894 0.000268098 0 0 2 1 -146.8777448721 -0.0000023248 0.000378760 0.000073648 0 0 3 2 -146.8777451153 -0.0000002432 0.000053608 0.000008671 0 0 4 3 -146.8777451197 -0.0000000044 0.000077795 0.000006073 0 0 5 4 -146.8777451222 -0.0000000025 0.000025617 0.000002838 0 0 6 5 -146.8777451226 -0.0000000004 0.000047474 0.000001922 0 0 7 6 -146.8777451231 -0.0000000005 0.000027783 0.000001706 0 0 8 7 -146.8777451233 -0.0000000002 0.000032098 0.000001484 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777451233 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.36857 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 11.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.5 SECONDS, CPU UTILIZATION IS 75.10% STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.5 SECONDS, CPU UTILIZATION IS 75.11% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429830 -0.000520338 0.000563551 2 C -0.000801613 0.000375258 -0.001468583 3 C -0.000028523 -0.000539417 0.000394975 4 C -0.000102814 -0.000456738 0.000337774 5 C 0.000255282 -0.000718559 -0.000754059 6 C 0.000237072 0.000198310 0.000884580 7 C -0.000016882 0.000126017 -0.000534529 8 C 0.000463071 0.000677669 -0.001506410 9 C 0.000091139 0.000075837 0.001899035 10 C -0.000107152 0.000528840 -0.001179110 11 O 0.000065013 -0.000071737 -0.000303237 12 C 0.000131447 -0.000405402 -0.000302915 13 O 0.000096601 0.000559242 -0.000171975 14 C -0.000122689 -0.001584442 0.000657154 15 C -0.000089339 -0.000815211 0.000910470 16 C 0.000450637 -0.000106101 -0.002461219 17 C 0.000453902 0.000208318 0.001891827 18 C -0.000004308 0.000354774 0.000014015 19 O 0.000257079 0.000512765 0.000712645 20 O 0.000112678 0.000431636 -0.000302512 21 O 0.000164261 -0.000193654 0.000560267 22 O 0.000130394 -0.000345728 -0.000136838 23 H 0.000115079 -0.000269094 0.000260929 24 H -0.000298577 -0.000163082 0.000760832 25 H 0.000186059 -0.000470080 0.000076086 26 H -0.000818415 0.002626425 -0.000244455 27 H 0.000446341 -0.000024009 -0.000490315 28 H -0.000040967 0.000371533 -0.000116568 29 H -0.000302580 0.000332816 0.000042851 30 H -0.000037135 -0.000450695 0.000028804 31 H -0.000455229 -0.000245155 -0.000023072 $VIB IVIB= 1 IATOM= 26 ICOORD= 2 E= -146.8777451233 -4.298300968E-04-5.203379041E-04 5.635508998E-04-8.016134648E-04 3.752581595E-04 -1.468583293E-03-2.852250422E-05-5.394173431E-04 3.949753512E-04-1.028143230E-04 -4.567382605E-04 3.377744293E-04 2.552822444E-04-7.185587964E-04-7.540586639E-04 2.370721607E-04 1.983100889E-04 8.845804635E-04-1.688164158E-05 1.260167955E-04 -5.345289010E-04 4.630705582E-04 6.776692676E-04-1.506409739E-03 9.113853629E-05 7.583705421E-05 1.899035130E-03-1.071521785E-04 5.288397892E-04-1.179109581E-03 6.501281532E-05-7.173667976E-05-3.032370193E-04 1.314465401E-04-4.054016827E-04 -3.029154524E-04 9.660119895E-05 5.592424587E-04-1.719748989E-04-1.226891870E-04 -1.584441898E-03 6.571536203E-04-8.933901989E-05-8.152112857E-04 9.104699187E-04 4.506370720E-04-1.061009309E-04-2.461218636E-03 4.539020679E-04 2.083182711E-04 1.891826574E-03-4.307859512E-06 3.547738766E-04 1.401522253E-05 2.570788369E-04 5.127653140E-04 7.126454501E-04 1.126775159E-04 4.316361948E-04-3.025115641E-04 1.642611213E-04-1.936535097E-04 5.602665825E-04 1.303941335E-04-3.457279270E-04 -1.368378441E-04 1.150787732E-04-2.690941432E-04 2.609292186E-04-2.985768203E-04 -1.630819901E-04 7.608319672E-04 1.860586952E-04-4.700803243E-04 7.608576001E-05 -8.184151660E-04 2.626425369E-03-2.444548679E-04 4.463413858E-04-2.400853342E-05 -4.903154400E-04-4.096693429E-05 3.715334152E-04-1.165683933E-04-3.025804323E-04 3.328159342E-04 4.285145896E-05-3.713461321E-05-4.506953506E-04 2.880404886E-05 -4.552294142E-04-2.451554293E-04-2.307180204E-05 -2.572283393E+00-5.083249289E-01 8.870416538E-02 1 ATOM 26 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.017245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.5 SECONDS, CPU UTILIZATION IS 75.13% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.5 SECONDS, CPU UTILIZATION IS 75.13% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777573519 -146.8777573519 0.001350271 0.000202894 0 0 2 1 -146.8777590467 -0.0000016948 0.001281595 0.000103702 0 0 3 2 -146.8777595849 -0.0000005382 0.000064747 0.000017624 0 0 4 3 -146.8777595931 -0.0000000082 0.000052085 0.000008569 0 0 5 4 -146.8777595955 -0.0000000024 0.000004831 0.000000840 0 0 6 5 -146.8777595956 -0.0000000001 0.000003764 0.000000442 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777595956 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37765 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 11.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 74.71% STEP CPU TIME = 0.02 TOTAL CPU TIME = 11.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 74.79% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429462 -0.000520021 0.000563398 2 C -0.000802601 0.000373690 -0.001468259 3 C -0.000028151 -0.000538899 0.000394546 4 C -0.000103286 -0.000456863 0.000338285 5 C 0.000254970 -0.000720155 -0.000755004 6 C 0.000242179 0.000197353 0.000885584 7 C -0.000016305 0.000127563 -0.000534821 8 C 0.000448321 0.000672386 -0.001503344 9 C 0.000140915 0.000025304 0.001897638 10 C -0.000115828 0.000538500 -0.001185394 11 O 0.000060936 -0.000064244 -0.000304513 12 C -0.000042635 -0.000192472 -0.000248625 13 O 0.000096569 0.000559841 -0.000172326 14 C -0.000281625 0.000536282 0.000276361 15 C 0.000088149 -0.000524976 0.000976668 16 C 0.000464372 -0.000090404 -0.002408048 17 C 0.000458341 0.000204878 0.001891296 18 C -0.000014620 0.000350564 0.000052444 19 O 0.000255597 0.000517200 0.000711404 20 O 0.000107699 0.000478140 -0.000298615 21 O 0.000160138 -0.000192988 0.000553112 22 O 0.000100212 -0.000329552 -0.000153661 23 H 0.000115185 -0.000269026 0.000261050 24 H -0.000298784 -0.000163397 0.000761067 25 H 0.000186070 -0.000470167 0.000076280 26 H -0.000654886 -0.000024599 -0.000048787 27 H 0.000446262 -0.000021514 -0.000495741 28 H -0.000042938 0.000372722 -0.000117696 29 H -0.000308812 0.000335460 0.000044477 30 H -0.000035661 -0.000450829 0.000031001 31 H -0.000450322 -0.000259776 -0.000019780 $VIB IVIB= 1 IATOM= 26 ICOORD= 3 E= -146.8777595956 -4.294624323E-04-5.200213480E-04 5.633978313E-04-8.026007071E-04 3.736897432E-04 -1.468258628E-03-2.815050687E-05-5.388991842E-04 3.945455036E-04-1.032859631E-04 -4.568631024E-04 3.382853554E-04 2.549696869E-04-7.201550591E-04-7.550037486E-04 2.421788182E-04 1.973531098E-04 8.855842354E-04-1.630515390E-05 1.275625075E-04 -5.348211430E-04 4.483213350E-04 6.723859157E-04-1.503343593E-03 1.409147532E-04 2.530362318E-05 1.897637577E-03-1.158281511E-04 5.385001188E-04-1.185393862E-03 6.093584116E-05-6.424400398E-05-3.045125507E-04-4.263468830E-05-1.924724267E-04 -2.486245093E-04 9.656943490E-05 5.598405752E-04-1.723264097E-04-2.816246056E-04 5.362822162E-04 2.763611691E-04 8.814935951E-05-5.249760942E-04 9.766679229E-04 4.643721961E-04-9.040372789E-05-2.408047610E-03 4.583405514E-04 2.048779530E-04 1.891296403E-03-1.462040284E-05 3.505639459E-04 5.244434027E-05 2.555974374E-04 5.172001491E-04 7.114036640E-04 1.076987801E-04 4.781399137E-04-2.986151751E-04 1.601378850E-04-1.929882637E-04 5.531116219E-04 1.002121621E-04-3.295518096E-04 -1.536609660E-04 1.151845303E-04-2.690257545E-04 2.610500366E-04-2.987841723E-04 -1.633966469E-04 7.610673305E-04 1.860703946E-04-4.701673480E-04 7.628039323E-05 -6.548863995E-04-2.459872223E-05-4.878703786E-05 4.462621139E-04-2.151403217E-05 -4.957407319E-04-4.293761233E-05 3.727224236E-04-1.176958166E-04-3.088117512E-04 3.354597454E-04 4.447704146E-05-3.566067609E-05-4.508289116E-04 3.100110690E-05 -4.503220572E-04-2.597755051E-04-1.977975084E-05 -2.572756698E+00-5.101152109E-01 9.377736461E-02 1 ATOM 27 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.048135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 74.79% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 74.74% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777493584 -146.8777493584 0.001033009 0.000181240 0 0 2 1 -146.8777507572 -0.0000013987 0.000673986 0.000056735 0 0 3 2 -146.8777510055 -0.0000002483 0.000032074 0.000009556 0 0 4 3 -146.8777510093 -0.0000000038 0.000022273 0.000003852 0 0 5 4 -146.8777510100 -0.0000000007 0.000002813 0.000000515 0 0 6 5 -146.8777510100 -0.0000000000 0.000003729 0.000000316 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777510100 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37227 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 11.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 74.87% STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 74.89% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429547 -0.000519771 0.000563555 2 C -0.000802428 0.000373289 -0.001468597 3 C -0.000028248 -0.000538625 0.000394990 4 C -0.000103221 -0.000457105 0.000337766 5 C 0.000254421 -0.000720219 -0.000754107 6 C 0.000242326 0.000198071 0.000884617 7 C -0.000016121 0.000127659 -0.000534563 8 C 0.000449913 0.000672660 -0.001506475 9 C 0.000138753 0.000024789 0.001898999 10 C -0.000114283 0.000533480 -0.001179557 11 O 0.000060316 -0.000064202 -0.000303111 12 C -0.000063779 -0.000205432 -0.000303458 13 O 0.000096562 0.000560039 -0.000171960 14 C -0.000281380 0.000537107 0.000661928 15 C 0.000060495 -0.000519567 0.000911659 16 C 0.000368493 0.000227156 -0.002460572 17 C 0.000114730 0.000318004 0.001891742 18 C -0.000050575 0.000084818 0.000013718 19 O 0.000255239 0.000516793 0.000712650 20 O 0.000108544 0.000478168 -0.000302103 21 O 0.000160653 -0.000202659 0.000560162 22 O 0.000102996 -0.000321138 -0.000136874 23 H 0.000115187 -0.000269021 0.000260930 24 H -0.000298951 -0.000163953 0.000760829 25 H 0.000186047 -0.000470183 0.000076078 26 H -0.000656976 -0.000024750 -0.000249765 27 H 0.000972161 -0.000165131 -0.000490403 28 H -0.000044771 0.000363358 -0.000116575 29 H -0.000308864 0.000335722 0.000042803 30 H -0.000034529 -0.000449476 0.000028797 31 H -0.000453165 -0.000259880 -0.000023105 $VIB IVIB= 1 IATOM= 27 ICOORD= 1 E= -146.8777510100 -4.295466518E-04-5.197712152E-04 5.635554962E-04-8.024282849E-04 3.732891771E-04 -1.468597219E-03-2.824772492E-05-5.386245533E-04 3.949898529E-04-1.032212558E-04 -4.571054628E-04 3.377663284E-04 2.544211462E-04-7.202192194E-04-7.541071724E-04 2.423257117E-04 1.980711752E-04 8.846169187E-04-1.612108761E-05 1.276594594E-04 -5.345632185E-04 4.499133955E-04 6.726599943E-04-1.506474517E-03 1.387532194E-04 2.478943448E-05 1.898999070E-03-1.142833116E-04 5.334798360E-04-1.179556689E-03 6.031618776E-05-6.420165698E-05-3.031112834E-04-6.377899845E-05-2.054321738E-04 -3.034580159E-04 9.656183390E-05 5.600391032E-04-1.719599814E-04-2.813796374E-04 5.371072094E-04 6.619276115E-04 6.049538178E-05-5.195668517E-04 9.116593439E-04 3.684931338E-04 2.271557895E-04-2.460572349E-03 1.147304690E-04 3.180036123E-04 1.891742047E-03-5.057492303E-05 8.481788950E-05 1.371846155E-05 2.552387650E-04 5.167929879E-04 7.126501728E-04 1.085444319E-04 4.781680792E-04-3.021032477E-04 1.606534741E-04-2.026592189E-04 5.601623316E-04 1.029964384E-04-3.211383274E-04 -1.368735268E-04 1.151874984E-04-2.690210412E-04 2.609302983E-04-2.989513770E-04 -1.639534306E-04 7.608287463E-04 1.860470301E-04-4.701827889E-04 7.607806012E-05 -6.569764076E-04-2.475016594E-05-2.497648017E-04 9.721611635E-04-1.651313046E-04 -4.904026161E-04-4.477059621E-05 3.633576179E-04-1.165749525E-04-3.088644150E-04 3.357217492E-04 4.280278154E-05-3.452912831E-05-4.494760970E-04 2.879744302E-05 -4.531654808E-04-2.598796067E-04-2.310537411E-05 -2.566146270E+00-5.099006238E-01 8.870459428E-02 1 ATOM 27 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.837702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 74.84% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 74.90% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777429540 -146.8777429540 0.000800129 0.000283455 0 0 2 1 -146.8777446568 -0.0000017028 0.000343144 0.000076980 0 0 3 2 -146.8777448222 -0.0000001654 0.000038151 0.000004785 0 0 4 3 -146.8777448235 -0.0000000013 0.000037664 0.000002660 0 0 5 4 -146.8777448240 -0.0000000005 0.000008657 0.000000792 0 0 6 5 -146.8777448241 -0.0000000001 0.000010411 0.000000475 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777448241 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.36838 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 11.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.8 SECONDS, CPU UTILIZATION IS 74.92% STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.8 SECONDS, CPU UTILIZATION IS 74.87% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000428288 -0.000520982 0.000563507 2 C -0.000804563 0.000375304 -0.001468549 3 C -0.000027358 -0.000539214 0.000394964 4 C -0.000103538 -0.000457360 0.000337749 5 C 0.000256046 -0.000720022 -0.000754098 6 C 0.000238785 0.000195698 0.000884668 7 C -0.000014787 0.000127203 -0.000534576 8 C 0.000442139 0.000667874 -0.001506491 9 C 0.000147324 0.000026614 0.001898995 10 C -0.000121384 0.000535735 -0.001179576 11 O 0.000066052 -0.000062978 -0.000303184 12 C -0.000057871 -0.000193549 -0.000303240 13 O 0.000097276 0.000559870 -0.000171965 14 C -0.000276094 0.000543461 0.000661986 15 C 0.000098317 -0.000542438 0.000911205 16 C 0.000663530 -0.000302208 -0.002461290 17 C 0.000568723 -0.001961032 0.001899697 18 C -0.000147430 0.000057752 0.000013765 19 O 0.000256879 0.000520087 0.000712644 20 O 0.000106881 0.000481378 -0.000302069 21 O 0.000139662 -0.000202246 0.000560056 22 O 0.000094526 -0.000325130 -0.000136858 23 H 0.000114736 -0.000269190 0.000260940 24 H -0.000298896 -0.000162423 0.000760864 25 H 0.000185735 -0.000470396 0.000076079 26 H -0.000657193 -0.000027291 -0.000249732 27 H 0.000300950 0.002671886 -0.000497320 28 H -0.000049898 0.000377557 -0.000116646 29 H -0.000308899 0.000333940 0.000042792 30 H -0.000031967 -0.000455747 0.000028733 31 H -0.000449394 -0.000262152 -0.000023050 $VIB IVIB= 1 IATOM= 27 ICOORD= 2 E= -146.8777448241 -4.282875274E-04-5.209823873E-04 5.635066953E-04-8.045628692E-04 3.753040403E-04 -1.468548846E-03-2.735845295E-05-5.392140407E-04 3.949643476E-04-1.035383880E-04 -4.573598386E-04 3.377493655E-04 2.560464101E-04-7.200223926E-04-7.540980186E-04 2.387849155E-04 1.956978677E-04 8.846675944E-04-1.478652700E-05 1.272034708E-04 -5.345763321E-04 4.421386401E-04 6.678743464E-04-1.506491485E-03 1.473235393E-04 2.661407982E-05 1.898994537E-03-1.213842655E-04 5.357348670E-04-1.179575794E-03 6.605153696E-05-6.297787034E-05-3.031839484E-04-5.787064038E-05-1.935493397E-04 -3.032396655E-04 9.727617163E-05 5.598697590E-04-1.719648818E-04-2.760938967E-04 5.434607979E-04 6.619860770E-04 9.831679827E-05-5.424383557E-04 9.112054054E-04 6.635304158E-04-3.022084347E-04-2.461290172E-03 5.687225168E-04-1.961032104E-03 1.899697036E-03-1.474304132E-04 5.775229184E-05 1.376450213E-05 2.568785623E-04 5.200865122E-04 7.126443837E-04 1.068813538E-04 4.813783165E-04-3.020685856E-04 1.396623877E-04-2.022460136E-04 5.600555655E-04 9.452626452E-05-3.251303849E-04 -1.368581956E-04 1.147357315E-04-2.691900645E-04 2.609404226E-04-2.988958339E-04 -1.624234379E-04 7.608641417E-04 1.857349138E-04-4.703962523E-04 7.607919338E-05 -6.571933803E-04-2.729052576E-05-2.497324806E-04 3.009502745E-04 2.671886404E-03 -4.973203704E-04-4.989823332E-05 3.775573928E-04-1.166459272E-04-3.088990984E-04 3.339401301E-04 4.279185137E-05-3.196692256E-05-4.557470806E-04 2.873322816E-05 -4.493939839E-04-2.621517538E-04-2.304964340E-05 -2.572624664E+00-5.080001531E-01 8.870773850E-02 1 ATOM 27 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.013791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 11.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.8 SECONDS, CPU UTILIZATION IS 75.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.8 SECONDS, CPU UTILIZATION IS 74.95% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777596673 -146.8777596673 0.001354537 0.000238148 0 0 2 1 -146.8777613375 -0.0000016702 0.001286613 0.000106121 0 0 3 2 -146.8777618714 -0.0000005339 0.000058406 0.000016907 0 0 4 3 -146.8777618784 -0.0000000070 0.000047294 0.000008457 0 0 5 4 -146.8777618805 -0.0000000021 0.000003556 0.000001254 0 0 6 5 -146.8777618806 -0.0000000001 0.000004046 0.000000659 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777618806 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37909 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 11.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.8 SECONDS, CPU UTILIZATION IS 75.02% STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.9 SECONDS, CPU UTILIZATION IS 75.03% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429463 -0.000520023 0.000563363 2 C -0.000802588 0.000373704 -0.001468265 3 C -0.000028163 -0.000538901 0.000394721 4 C -0.000103270 -0.000456862 0.000338003 5 C 0.000254924 -0.000720153 -0.000754359 6 C 0.000242123 0.000197380 0.000884921 7 C -0.000016310 0.000127534 -0.000534919 8 C 0.000448385 0.000672379 -0.001506013 9 C 0.000140989 0.000025219 0.001898145 10 C -0.000115581 0.000538433 -0.001180244 11 O 0.000060914 -0.000064217 -0.000303411 12 C -0.000043354 -0.000193234 -0.000254225 13 O 0.000096565 0.000559836 -0.000172095 14 C -0.000280021 0.000536876 0.000661665 15 C 0.000088085 -0.000525749 0.000962406 16 C 0.000465382 -0.000090294 -0.002397404 17 C 0.000459170 0.000210470 0.001496595 18 C -0.000015329 0.000348105 0.000061514 19 O 0.000255581 0.000517207 0.000712483 20 O 0.000108254 0.000478547 -0.000302559 21 O 0.000159858 -0.000193354 0.000543210 22 O 0.000100097 -0.000329611 -0.000140500 23 H 0.000115185 -0.000269024 0.000261001 24 H -0.000298779 -0.000163378 0.000761112 25 H 0.000186069 -0.000470166 0.000076167 26 H -0.000656954 -0.000024840 -0.000255183 27 H 0.000445868 -0.000023452 -0.000265249 28 H -0.000042902 0.000372685 -0.000128236 29 H -0.000308883 0.000335506 0.000043077 30 H -0.000035591 -0.000450846 0.000028970 31 H -0.000450260 -0.000259781 -0.000024687 $VIB IVIB= 1 IATOM= 27 ICOORD= 3 E= -146.8777618806 -4.294632130E-04-5.200226455E-04 5.633626317E-04-8.025877389E-04 3.737043956E-04 -1.468264682E-03-2.816274990E-05-5.389008586E-04 3.947206367E-04-1.032704644E-04 -4.568616181E-04 3.380029310E-04 2.549239553E-04-7.201529116E-04-7.543591406E-04 2.421225255E-04 1.973803706E-04 8.849206747E-04-1.630993497E-05 1.275338613E-04 -5.349187191E-04 4.483853866E-04 6.723792539E-04-1.506013344E-03 1.409887236E-04 2.521931471E-05 1.898144644E-03-1.155807978E-04 5.384333130E-04-1.180244356E-03 6.091362612E-05-6.421655740E-05-3.034113642E-04-4.335401091E-05-1.932335182E-04 -2.542251949E-04 9.656476300E-05 5.598356609E-04-1.720950431E-04-2.800210830E-04 5.368763876E-04 6.616650191E-04 8.808460833E-05-5.257485359E-04 9.624059226E-04 4.653823872E-04-9.029406507E-05-2.397404107E-03 4.591703865E-04 2.104700892E-04 1.496594674E-03-1.532880948E-05 3.481054086E-04 6.151351823E-05 2.555805195E-04 5.172070875E-04 7.124825974E-04 1.082541353E-04 4.785471506E-04-3.025585954E-04 1.598577405E-04-1.933536294E-04 5.432103848E-04 1.000968544E-04-3.296111232E-04 -1.404995179E-04 1.151852654E-04-2.690241208E-04 2.610010847E-04-2.987792238E-04 -1.633784996E-04 7.611115399E-04 1.860689694E-04-4.701662783E-04 7.616716046E-05 -6.569535729E-04-2.483966489E-05-2.551833619E-04 4.458678087E-04-2.345205454E-05 -2.652494488E-04-4.290187000E-05 3.726853003E-04-1.282364320E-04-3.088831316E-04 3.355057215E-04 4.307658890E-05-3.559108382E-05-4.508463172E-04 2.896994649E-05 -4.502599709E-04-2.597809168E-04-2.468664847E-05 -2.572758137E+00-5.100734257E-01 9.381236178E-02 1 ATOM 28 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.134118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.9 SECONDS, CPU UTILIZATION IS 74.98% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.9 SECONDS, CPU UTILIZATION IS 74.98% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777451468 -146.8777451468 0.000727218 0.000328274 0 0 2 1 -146.8777468798 -0.0000017330 0.000316831 0.000090319 0 0 3 2 -146.8777470667 -0.0000001869 0.000039963 0.000005793 0 0 4 3 -146.8777470695 -0.0000000029 0.000041418 0.000002731 0 0 5 4 -146.8777470706 -0.0000000010 0.000012104 0.000001066 0 0 6 5 -146.8777470707 -0.0000000001 0.000024247 0.000000837 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777470707 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.36979 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 12.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.9 SECONDS, CPU UTILIZATION IS 75.11% STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.9 SECONDS, CPU UTILIZATION IS 75.13% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000428720 -0.000519795 0.000563501 2 C -0.000803326 0.000373751 -0.001468473 3 C -0.000028722 -0.000537117 0.000394985 4 C -0.000102465 -0.000459371 0.000337722 5 C 0.000250134 -0.000719541 -0.000754191 6 C 0.000229150 0.000205086 0.000885118 7 C -0.000009750 0.000125932 -0.000534727 8 C 0.000462054 0.000671443 -0.001506500 9 C 0.000130058 0.000024823 0.001899011 10 C -0.000090757 0.000534631 -0.001179443 11 O 0.000055022 -0.000061518 -0.000303293 12 C -0.000093292 -0.000054262 -0.000303429 13 O 0.000097162 0.000561364 -0.000171972 14 C -0.000273727 0.000533573 0.000661744 15 C 0.000078349 -0.000520311 0.000911283 16 C 0.000444890 -0.000113786 -0.002461672 17 C 0.000053449 0.000211311 0.001890051 18 C -0.001845705 0.001083086 0.000008349 19 O 0.000252538 0.000516867 0.000712645 20 O 0.000109665 0.000476782 -0.000302130 21 O 0.000160353 -0.000187863 0.000560341 22 O 0.000110505 -0.000335896 -0.000136803 23 H 0.000114792 -0.000269188 0.000260950 24 H -0.000301124 -0.000166849 0.000760800 25 H 0.000185673 -0.000470407 0.000076099 26 H -0.000655991 -0.000022778 -0.000249740 27 H 0.000444477 -0.000028532 -0.000490258 28 H 0.002252995 -0.000479651 -0.000108522 29 H -0.000308671 0.000336913 0.000042807 30 H -0.000038026 -0.000452178 0.000028814 31 H -0.000450988 -0.000256517 -0.000023069 $VIB IVIB= 1 IATOM= 28 ICOORD= 1 E= -146.8777470707 -4.287202891E-04-5.197953617E-04 5.635012565E-04-8.033256549E-04 3.737514639E-04 -1.468472554E-03-2.872237826E-05-5.371174925E-04 3.949845603E-04-1.024646592E-04 -4.593705991E-04 3.377221564E-04 2.501344064E-04-7.195410682E-04-7.541908188E-04 2.291499242E-04 2.050861687E-04 8.851176490E-04-9.750106769E-06 1.259319509E-04 -5.347267039E-04 4.620538348E-04 6.714433026E-04-1.506499779E-03 1.300580041E-04 2.482315380E-05 1.899010878E-03-9.075727269E-05 5.346305245E-04-1.179442962E-03 5.502153560E-05-6.151759181E-05-3.032928428E-04-9.329179060E-05-5.426219348E-05 -3.034287416E-04 9.716174571E-05 5.613635653E-04-1.719720413E-04-2.737273387E-04 5.335725884E-04 6.617443408E-04 7.834926536E-05-5.203105534E-04 9.112830905E-04 4.448896506E-04-1.137863220E-04-2.461672094E-03 5.344904464E-05 2.113113568E-04 1.890051490E-03-1.845705412E-03 1.083085907E-03 8.349079810E-06 2.525382977E-04 5.168668240E-04 7.126453340E-04 1.096645246E-04 4.767818433E-04-3.021295526E-04 1.603532471E-04-1.878631436E-04 5.603408402E-04 1.105045882E-04-3.358961367E-04 -1.368033894E-04 1.147923890E-04-2.691883053E-04 2.609497123E-04-3.011235683E-04 -1.668488445E-04 7.607997947E-04 1.856726772E-04-4.704071848E-04 7.609923997E-05 -6.559911818E-04-2.277832874E-05-2.497404066E-04 4.444771924E-04-2.853212275E-05 -4.902583616E-04 2.252994858E-03-4.796510144E-04-1.085215507E-04-3.086714984E-04 3.369126151E-04 4.280736242E-05-3.802613115E-05-4.521776700E-04 2.881375816E-05 -4.509879046E-04-2.565173311E-04-2.306874409E-05 -2.569894920E+00-5.084501444E-01 8.868646417E-02 1 ATOM 28 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.176037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.9 SECONDS, CPU UTILIZATION IS 75.14% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.9 SECONDS, CPU UTILIZATION IS 75.14% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777477948 -146.8777477948 0.000909038 0.000175865 0 0 2 1 -146.8777492794 -0.0000014846 0.000566367 0.000059428 0 0 3 2 -146.8777495132 -0.0000002338 0.000037760 0.000008835 0 0 4 3 -146.8777495177 -0.0000000045 0.000021534 0.000003481 0 0 5 4 -146.8777495187 -0.0000000009 0.000005738 0.000001065 0 0 6 5 -146.8777495187 -0.0000000001 0.000013579 0.000000834 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777495187 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37133 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 12.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 75.16% STEP CPU TIME = 0.02 TOTAL CPU TIME = 12.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 75.23% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000428602 -0.000521138 0.000563520 2 C -0.000803977 0.000375715 -0.001468560 3 C -0.000027662 -0.000539536 0.000394973 4 C -0.000103510 -0.000456899 0.000337758 5 C 0.000256067 -0.000719648 -0.000754113 6 C 0.000234794 0.000197187 0.000884754 7 C -0.000014573 0.000125913 -0.000534593 8 C 0.000443638 0.000668513 -0.001506523 9 C 0.000148993 0.000025543 0.001899041 10 C -0.000111039 0.000519631 -0.001179581 11 O 0.000051850 -0.000078208 -0.000303260 12 C 0.000230637 -0.000475028 -0.000303023 13 O 0.000097131 0.000559611 -0.000171968 14 C -0.000283309 0.000506659 0.000661741 15 C 0.000090740 -0.000524370 0.000911267 16 C 0.000454327 -0.000103455 -0.002461482 17 C 0.000328288 0.000265413 0.001891573 18 C 0.000718219 -0.000333271 0.000016625 19 O 0.000256346 0.000519629 0.000712649 20 O 0.000105242 0.000481344 -0.000302075 21 O 0.000153706 -0.000188395 0.000560356 22 O 0.000096665 -0.000326839 -0.000136809 23 H 0.000114869 -0.000269153 0.000260933 24 H -0.000298433 -0.000161382 0.000760861 25 H 0.000185869 -0.000470267 0.000076078 26 H -0.000652518 -0.000026083 -0.000249708 27 H 0.000436927 -0.000016662 -0.000490304 28 H -0.000885818 0.001344806 -0.000118634 29 H -0.000308873 0.000334339 0.000042789 30 H -0.000035820 -0.000452952 0.000028776 31 H -0.000450174 -0.000261015 -0.000023060 $VIB IVIB= 1 IATOM= 28 ICOORD= 2 E= -146.8777495187 -4.286023368E-04-5.211375463E-04 5.635198413E-04-8.039771215E-04 3.757150789E-04 -1.468560108E-03-2.766235237E-05-5.395363504E-04 3.949734768E-04-1.035099895E-04 -4.568988873E-04 3.377584468E-04 2.560673065E-04-7.196480555E-04-7.541134785E-04 2.347939410E-04 1.971865960E-04 8.847538598E-04-1.457335198E-05 1.259128491E-04 -5.345925725E-04 4.436383343E-04 6.685127358E-04-1.506522958E-03 1.489930725E-04 2.554259369E-05 1.899041149E-03-1.110390278E-04 5.196309247E-04-1.179581356E-03 5.184992375E-05-7.820821296E-05-3.032598824E-04 2.306370550E-04-4.750277181E-04 -3.030226782E-04 9.713089434E-05 5.596113167E-04-1.719682952E-04-2.833086252E-04 5.066587389E-04 6.617410187E-04 9.073985184E-05-5.243704781E-04 9.112671688E-04 4.543269135E-04-1.034550116E-04-2.461482449E-03 3.282875756E-04 2.654134030E-04 1.891572868E-03 7.182190096E-04-3.332714481E-04 1.662532554E-05 2.563458670E-04 5.196286972E-04 7.126486369E-04 1.052423625E-04 4.813439681E-04-3.020752726E-04 1.537064069E-04-1.883947342E-04 5.603563426E-04 9.666496990E-05-3.268392320E-04 -1.368094116E-04 1.148688812E-04-2.691526701E-04 2.609330535E-04-2.984325261E-04 -1.613824444E-04 7.608608125E-04 1.858685036E-04-4.702665375E-04 7.607787854E-05 -6.525177698E-04-2.608336663E-05-2.497076984E-04 4.369272501E-04-1.666173796E-05 -4.903043473E-04-8.858176333E-04 1.344806130E-03-1.186342864E-04-3.088728573E-04 3.343385253E-04 4.278864967E-05-3.582014043E-05-4.529524465E-04 2.877641276E-05 -4.501743868E-04-2.610146794E-04-2.306014732E-05 -2.571189498E+00-5.047339759E-01 8.870055404E-02 1 ATOM 28 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.025318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 75.19% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 75.19% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777559198 -146.8777559198 0.001345941 0.000203557 0 0 2 1 -146.8777575901 -0.0000016703 0.001294960 0.000097600 0 0 3 2 -146.8777581353 -0.0000005452 0.000064564 0.000015533 0 0 4 3 -146.8777581438 -0.0000000085 0.000049771 0.000008050 0 0 5 4 -146.8777581463 -0.0000000025 0.000003940 0.000000724 0 0 6 5 -146.8777581463 -0.0000000000 0.000003715 0.000000366 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777581463 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37674 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 12.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.3 SECONDS, CPU UTILIZATION IS 74.28% STEP CPU TIME = 0.02 TOTAL CPU TIME = 12.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.3 SECONDS, CPU UTILIZATION IS 74.36% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429483 -0.000520014 0.000563161 2 C -0.000802546 0.000373689 -0.001467705 3 C -0.000028170 -0.000538916 0.000394378 4 C -0.000103270 -0.000456843 0.000338350 5 C 0.000254961 -0.000720140 -0.000754791 6 C 0.000242103 0.000197384 0.000885155 7 C -0.000016365 0.000127504 -0.000535831 8 C 0.000448337 0.000672392 -0.001504549 9 C 0.000141019 0.000025281 0.001898864 10 C -0.000115616 0.000538248 -0.001189213 11 O 0.000060898 -0.000064310 -0.000304575 12 C -0.000042383 -0.000192734 -0.000245062 13 O 0.000096560 0.000559826 -0.000172220 14 C -0.000280095 0.000536477 0.000701861 15 C 0.000087553 -0.000525529 0.000916780 16 C 0.000463386 -0.000089266 -0.002409262 17 C 0.000458092 0.000205378 0.001945751 18 C -0.000016544 0.000349439 -0.000387496 19 O 0.000255593 0.000517204 0.000712111 20 O 0.000108249 0.000478543 -0.000302547 21 O 0.000160125 -0.000193004 0.000558474 22 O 0.000100169 -0.000329458 -0.000142620 23 H 0.000115190 -0.000269026 0.000261074 24 H -0.000298704 -0.000163317 0.000761849 25 H 0.000186073 -0.000470164 0.000076233 26 H -0.000656931 -0.000024841 -0.000250883 27 H 0.000446268 -0.000021593 -0.000501978 28 H -0.000039638 0.000372874 0.000107874 29 H -0.000308880 0.000335510 0.000042998 30 H -0.000035648 -0.000450793 0.000027651 31 H -0.000450304 -0.000259800 -0.000023834 $VIB IVIB= 1 IATOM= 28 ICOORD= 3 E= -146.8777581463 -4.294827106E-04-5.200142531E-04 5.631609798E-04-8.025456141E-04 3.736886797E-04 -1.467704928E-03-2.817027645E-05-5.389157178E-04 3.943778318E-04-1.032697951E-04 -4.568426799E-04 3.383503517E-04 2.549612841E-04-7.201401858E-04-7.547910987E-04 2.421032029E-04 1.973843780E-04 8.851554993E-04-1.636539294E-05 1.275037152E-04 -5.358308737E-04 4.483365808E-04 6.723924688E-04-1.504548529E-03 1.410186454E-04 2.528059425E-05 1.898863580E-03-1.156159933E-04 5.382475516E-04-1.189212772E-03 6.089781957E-05-6.431022869E-05-3.045746476E-04-4.238284984E-05-1.927340610E-04 -2.450622265E-04 9.656021511E-05 5.598261981E-04-1.722198827E-04-2.800946161E-04 5.364765656E-04 7.018608478E-04 8.755285905E-05-5.255287423E-04 9.167804845E-04 4.633857272E-04-8.926552565E-05-2.409262075E-03 4.580919062E-04 2.053782578E-04 1.945750533E-03-1.654362039E-05 3.494390810E-04-3.874958442E-04 2.555929634E-04 5.172044379E-04 7.121114594E-04 1.082489580E-04 4.785427827E-04-3.025467802E-04 1.601253739E-04-1.930036505E-04 5.584739522E-04 1.001685922E-04-3.294580069E-04 -1.426199345E-04 1.151904880E-04-2.690262455E-04 2.610743199E-04-2.987038050E-04 -1.633170970E-04 7.618490410E-04 1.860730380E-04-4.701639134E-04 7.623282830E-05 -6.569312545E-04-2.484139647E-05-2.508833150E-04 4.462679826E-04-2.159342766E-05 -5.019776846E-04-3.963751881E-05 3.728736168E-04 1.078740262E-04-3.088797739E-04 3.355102636E-04 4.299781324E-05-3.564801126E-05-4.507932793E-04 2.765064065E-05 -4.503044043E-04-2.598001799E-04-2.383359818E-05 -2.572758388E+00-5.101026477E-01 9.277689780E-02 1 ATOM 29 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.467464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.3 SECONDS, CPU UTILIZATION IS 74.31% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.3 SECONDS, CPU UTILIZATION IS 74.26% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777534340 -146.8777534340 0.001663328 0.000284192 0 0 2 1 -146.8777574194 -0.0000039855 0.001125703 0.000097078 0 0 3 2 -146.8777581623 -0.0000007429 0.000119680 0.000017923 0 0 4 3 -146.8777581818 -0.0000000195 0.000093824 0.000008775 0 0 5 4 -146.8777581877 -0.0000000059 0.000014853 0.000002030 0 0 6 5 -146.8777581881 -0.0000000004 0.000021798 0.000001403 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777581881 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37677 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 12.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.4 SECONDS, CPU UTILIZATION IS 74.40% STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.4 SECONDS, CPU UTILIZATION IS 74.42% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000428591 -0.000520689 0.000563530 2 C -0.000804227 0.000375502 -0.001468562 3 C -0.000025527 -0.000540614 0.000394896 4 C -0.000108007 -0.000456029 0.000337842 5 C 0.000279861 -0.000741739 -0.000754336 6 C 0.000265044 0.000201537 0.000883986 7 C -0.000023275 0.000130011 -0.000534417 8 C 0.000336768 0.000843697 -0.001506766 9 C 0.000167381 0.000457466 0.001898525 10 C -0.000168847 0.000569850 -0.001179351 11 O 0.000043663 -0.000053835 -0.000302825 12 C -0.000050500 -0.000200572 -0.000303350 13 O 0.000097976 0.000559031 -0.000171955 14 C -0.000280856 0.000531587 0.000661893 15 C 0.000090402 -0.000528019 0.000911291 16 C 0.000464716 -0.000088513 -0.002461074 17 C 0.000458038 0.000204905 0.001891852 18 C -0.000014014 0.000351943 0.000014020 19 O 0.000295184 0.000442906 0.000713202 20 O -0.000414744 -0.000123009 -0.000301652 21 O 0.000158920 -0.000193393 0.000560244 22 O 0.000098116 -0.000326663 -0.000136835 23 H 0.000114746 -0.000269233 0.000260930 24 H -0.000298438 -0.000162516 0.000760907 25 H 0.000185530 -0.000470690 0.000076074 26 H -0.000648630 -0.000018297 -0.000249701 27 H 0.000446299 -0.000021548 -0.000490326 28 H -0.000042721 0.000372678 -0.000116573 29 H 0.000291364 0.000387611 0.000042807 30 H -0.000035232 -0.000451161 0.000028785 31 H -0.000450400 -0.000262203 -0.000023063 $VIB IVIB= 1 IATOM= 29 ICOORD= 1 E= -146.8777581881 -4.285913044E-04-5.206888328E-04 5.635302443E-04-8.042265259E-04 3.755022718E-04 -1.468561624E-03-2.552728132E-05-5.406144545E-04 3.948960424E-04-1.080073001E-04 -4.560293402E-04 3.378416943E-04 2.798606161E-04-7.417385071E-04-7.543357648E-04 2.650442714E-04 2.015365611E-04 8.839861451E-04-2.327474332E-05 1.300112237E-04 -5.344168173E-04 3.367682574E-04 8.436966116E-04-1.506766446E-03 1.673808023E-04 4.574657413E-04 1.898525476E-03-1.688471007E-04 5.698500599E-04-1.179351269E-03 4.366291387E-05-5.383475595E-05-3.028249693E-04-5.049971015E-05-2.005717795E-04 -3.033502842E-04 9.797622125E-05 5.590314794E-04-1.719546396E-04-2.808562342E-04 5.315865556E-04 6.618926447E-04 9.040175293E-05-5.280194354E-04 9.112913930E-04 4.647164313E-04-8.851269808E-05-2.461073638E-03 4.580383829E-04 2.049045114E-04 1.891852144E-03-1.401421916E-05 3.519432633E-04 1.402021588E-05 2.951843212E-04 4.429057650E-04 7.132024456E-04-4.147443521E-04-1.230094139E-04-3.016520316E-04 1.589195209E-04-1.933930563E-04 5.602442291E-04 9.811562325E-05-3.266632104E-04 -1.368346181E-04 1.147462238E-04-2.692332115E-04 2.609300214E-04-2.984375540E-04 -1.625158632E-04 7.609066159E-04 1.855304565E-04-4.706897305E-04 7.607387336E-05 -6.486299218E-04-1.829691225E-05-2.497009196E-04 4.462994313E-04-2.154762017E-05 -4.903260401E-04-4.272078592E-05 3.726777567E-04-1.165729404E-04 2.913639143E-04 3.876106525E-04 4.280705989E-05-3.523166860E-05-4.511611116E-04 2.878471071E-05 -4.504004390E-04-2.622025200E-04-2.306295413E-05 -2.563340654E+00-5.119036406E-01 8.870657442E-02 1 ATOM 29 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.876417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.4 SECONDS, CPU UTILIZATION IS 74.44% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.4 SECONDS, CPU UTILIZATION IS 74.44% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777371667 -146.8777371667 0.001919661 0.000979546 0 0 2 1 -146.8777429312 -0.0000057645 0.000686682 0.000199893 0 0 3 2 -146.8777433904 -0.0000004592 0.000221325 0.000026059 0 0 4 3 -146.8777434360 -0.0000000457 0.000155841 0.000019749 0 0 5 4 -146.8777434506 -0.0000000145 0.000046047 0.000006197 0 0 6 5 -146.8777434525 -0.0000000019 0.000100060 0.000004768 0 0 7 6 -146.8777434549 -0.0000000024 0.000073923 0.000004510 0 0 8 7 -146.8777434560 -0.0000000012 0.000070465 0.000003195 0 0 9 8 -146.8777434569 -0.0000000008 0.000035133 0.000001880 0 0 10 9 -146.8777434572 -0.0000000003 0.000019886 0.000001144 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777434572 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.36753 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 12.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.5 SECONDS, CPU UTILIZATION IS 74.54% STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.5 SECONDS, CPU UTILIZATION IS 74.56% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430249 -0.000518264 0.000563591 2 C -0.000804479 0.000365611 -0.001468708 3 C -0.000024763 -0.000541588 0.000394883 4 C -0.000110212 -0.000445487 0.000338079 5 C 0.000271392 -0.000739087 -0.000754025 6 C 0.000289996 0.000188992 0.000883090 7 C -0.000032730 0.000139223 -0.000534109 8 C 0.000471249 0.000803000 -0.001505565 9 C 0.000328261 -0.000547929 0.001898469 10 C -0.000086574 0.000581602 -0.001180563 11 O 0.000018752 -0.000066306 -0.000302235 12 C -0.000059630 -0.000208098 -0.000303105 13 O 0.000093750 0.000555711 -0.000171867 14 C -0.000281898 0.000528798 0.000661991 15 C 0.000086038 -0.000517305 0.000911369 16 C 0.000459954 -0.000098954 -0.002461514 17 C 0.000457508 0.000208255 0.001891986 18 C -0.000015747 0.000357382 0.000014051 19 O 0.000337813 0.000437769 0.000713432 20 O -0.000246650 -0.001270690 -0.000301341 21 O 0.000171372 -0.000188042 0.000560457 22 O 0.000105359 -0.000335542 -0.000136836 23 H 0.000116854 -0.000267728 0.000260866 24 H -0.000298281 -0.000163182 0.000760972 25 H 0.000187270 -0.000468875 0.000076003 26 H -0.000663989 -0.000027648 -0.000249825 27 H 0.000446513 -0.000023062 -0.000490333 28 H -0.000041257 0.000371355 -0.000116581 29 H -0.000254732 0.002595223 0.000041665 30 H -0.000039588 -0.000449429 0.000028774 31 H -0.000451302 -0.000255705 -0.000023071 $VIB IVIB= 1 IATOM= 29 ICOORD= 2 E= -146.8777434572 -4.302487640E-04-5.182640921E-04 5.635912179E-04-8.044794375E-04 3.656108652E-04 -1.468708106E-03-2.476268848E-05-5.415878482E-04 3.948832204E-04-1.102115778E-04 -4.454871567E-04 3.380788219E-04 2.713921739E-04-7.390872971E-04-7.540245375E-04 2.899964112E-04 1.889923460E-04 8.830897383E-04-3.273010759E-05 1.392229770E-04 -5.341086023E-04 4.712489022E-04 8.030000907E-04-1.505564674E-03 3.282607845E-04 -5.479290170E-04 1.898468811E-03-8.657359504E-05 5.816020437E-04-1.180562860E-03 1.875158425E-05-6.630625425E-05-3.022354974E-04-5.963045888E-05-2.080980319E-04 -3.031048981E-04 9.374961382E-05 5.557107915E-04-1.718667087E-04-2.818979480E-04 5.287982688E-04 6.619907297E-04 8.603843458E-05-5.173054069E-04 9.113693878E-04 4.599543460E-04-9.895367665E-05-2.461514437E-03 4.575078866E-04 2.082550340E-04 1.891986040E-03-1.574740894E-05 3.573824910E-04 1.405072075E-05 3.378133871E-04 4.377690266E-04 7.134315890E-04-2.466502877E-04-1.270690431E-03-3.013413195E-04 1.713717340E-04-1.880418836E-04 5.604566581E-04 1.053591098E-04-3.355417184E-04 -1.368358721E-04 1.168535527E-04-2.677283185E-04 2.608660918E-04-2.982813726E-04 -1.631817881E-04 7.609716344E-04 1.872696530E-04-4.688749084E-04 7.600337467E-05 -6.639888555E-04-2.764844556E-05-2.498247665E-04 4.465134913E-04-2.306154360E-05 -4.903331071E-04-4.125691753E-05 3.713546382E-04-1.165811986E-04-2.547315420E-04 2.595223216E-03 4.166509519E-05-3.958841873E-05-4.494288341E-04 2.877420445E-05 -4.513016846E-04-2.557051367E-04-2.307075174E-05 -2.572681838E+00-5.030576045E-01 8.867647626E-02 1 ATOM 29 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.030142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.5 SECONDS, CPU UTILIZATION IS 74.56% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.5 SECONDS, CPU UTILIZATION IS 74.51% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777524240 -146.8777524240 0.002366082 0.000402125 0 0 2 1 -146.8777563074 -0.0000038834 0.001995528 0.000171514 0 0 3 2 -146.8777573432 -0.0000010358 0.000074234 0.000010936 0 0 4 3 -146.8777573534 -0.0000000102 0.000074820 0.000006389 0 0 5 4 -146.8777573580 -0.0000000046 0.000013027 0.000002669 0 0 6 5 -146.8777573584 -0.0000000004 0.000016532 0.000001600 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777573584 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37625 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 12.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.5 SECONDS, CPU UTILIZATION IS 74.58% STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.5 SECONDS, CPU UTILIZATION IS 74.59% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429472 -0.000520015 0.000563263 2 C -0.000802578 0.000373712 -0.001467844 3 C -0.000028206 -0.000538883 0.000393526 4 C -0.000103215 -0.000456933 0.000341890 5 C 0.000255310 -0.000720460 -0.000756833 6 C 0.000242402 0.000197531 0.000886937 7 C -0.000016414 0.000127571 -0.000535449 8 C 0.000446837 0.000674190 -0.001482926 9 C 0.000141739 0.000023545 0.001868893 10 C -0.000115483 0.000539400 -0.001186439 11 O 0.000060664 -0.000064260 -0.000286894 12 C -0.000042753 -0.000193475 -0.000296520 13 O 0.000096536 0.000559842 -0.000173854 14 C -0.000280651 0.000536637 0.000663579 15 C 0.000087862 -0.000524807 0.000909723 16 C 0.000464226 -0.000089774 -0.002461347 17 C 0.000458891 0.000204984 0.001891204 18 C -0.000014292 0.000350082 0.000013079 19 O 0.000256282 0.000516495 0.000683688 20 O 0.000108849 0.000485043 -0.000348219 21 O 0.000160000 -0.000193095 0.000560275 22 O 0.000100322 -0.000329473 -0.000138288 23 H 0.000115180 -0.000269032 0.000261144 24 H -0.000298783 -0.000163390 0.000761076 25 H 0.000186094 -0.000470190 0.000076878 26 H -0.000656894 -0.000024753 -0.000248066 27 H 0.000446269 -0.000021532 -0.000490049 28 H -0.000042944 0.000372658 -0.000116378 29 H -0.000309810 0.000328972 0.000106103 30 H -0.000035640 -0.000450817 0.000029185 31 H -0.000450326 -0.000259773 -0.000021335 $VIB IVIB= 1 IATOM= 29 ICOORD= 3 E= -146.8777573584 -4.294723176E-04-5.200151330E-04 5.632626794E-04-8.025778788E-04 3.737120434E-04 -1.467843899E-03-2.820570541E-05-5.388826857E-04 3.935255219E-04-1.032146817E-04 -4.569330773E-04 3.418895095E-04 2.553096761E-04-7.204597154E-04-7.568330795E-04 2.424021397E-04 1.975309008E-04 8.869371050E-04-1.641422513E-05 1.275714139E-04 -5.354492992E-04 4.468372300E-04 6.741900249E-04-1.482926468E-03 1.417389527E-04 2.354506783E-05 1.868893487E-03-1.154831767E-04 5.393998543E-04-1.186439028E-03 6.066350474E-05-6.425965783E-05-2.868943998E-04-4.275293009E-05-1.934754530E-04 -2.965202222E-04 9.653585256E-05 5.598421589E-04-1.738544134E-04-2.806514772E-04 5.366366184E-04 6.635788835E-04 8.786158618E-05-5.248072719E-04 9.097226491E-04 4.642262621E-04-8.977408139E-05-2.461346673E-03 4.588909505E-04 2.049840126E-04 1.891203756E-03-1.429201409E-05 3.500822931E-04 1.307909487E-05 2.562816908E-04 5.164946137E-04 6.836877580E-04 1.088489103E-04 4.850431978E-04-3.482186973E-04 1.600002161E-04-1.930945681E-04 5.602751712E-04 1.003217115E-04-3.294727748E-04 -1.382877045E-04 1.151801730E-04-2.690321861E-04 2.611439305E-04-2.987833397E-04 -1.633903859E-04 7.610764994E-04 1.860937257E-04-4.701904533E-04 7.687804569E-05 -6.568940613E-04-2.475300824E-05-2.480657790E-04 4.462694367E-04-2.153172022E-05 -4.900490737E-04-4.294421575E-05 3.726576186E-04-1.163783760E-04-3.098101771E-04 3.289724582E-04 1.061032845E-04-3.563950375E-05-4.508171036E-04 2.918463179E-05 -4.503263145E-04-2.597730008E-04-2.133489510E-05 -2.572762593E+00-5.100917097E-01 9.767961328E-02 1 ATOM 30 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.218049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 12.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.5 SECONDS, CPU UTILIZATION IS 74.67% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.5 SECONDS, CPU UTILIZATION IS 74.67% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777430746 -146.8777430746 0.001559998 0.000780694 0 0 2 1 -146.8777477422 -0.0000046676 0.000522421 0.000167759 0 0 3 2 -146.8777480710 -0.0000003288 0.000148812 0.000016960 0 0 4 3 -146.8777480949 -0.0000000239 0.000119663 0.000011462 0 0 5 4 -146.8777481026 -0.0000000076 0.000024273 0.000004417 0 0 6 5 -146.8777481034 -0.0000000008 0.000040333 0.000003280 0 0 7 6 -146.8777481041 -0.0000000008 0.000022278 0.000001860 0 0 8 7 -146.8777481044 -0.0000000003 0.000027011 0.000001534 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777481044 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.37044 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 12.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.6 SECONDS, CPU UTILIZATION IS 74.70% STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.6 SECONDS, CPU UTILIZATION IS 74.71% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000427914 -0.000520815 0.000563500 2 C -0.000804995 0.000375380 -0.001468537 3 C -0.000027644 -0.000538262 0.000394986 4 C -0.000102545 -0.000458925 0.000337682 5 C 0.000255727 -0.000720953 -0.000754099 6 C 0.000238455 0.000196543 0.000884700 7 C -0.000013879 0.000127292 -0.000534581 8 C 0.000435661 0.000662411 -0.001506529 9 C 0.000159123 0.000021193 0.001899006 10 C -0.000126860 0.000538915 -0.001179597 11 O 0.000066179 -0.000062060 -0.000303170 12 C -0.000030061 -0.000193938 -0.000303168 13 O 0.000097904 0.000560531 -0.000171963 14 C -0.000303008 0.000539146 0.000661929 15 C 0.000121074 -0.000549855 0.000911536 16 C -0.000163358 -0.000013208 -0.002463413 17 C 0.000444587 0.000180328 0.001891723 18 C -0.000026694 0.000350908 0.000013945 19 O 0.000257472 0.000523321 0.000712651 20 O 0.000100368 0.000487250 -0.000302027 21 O -0.001234983 0.000416139 0.000559738 22 O 0.000060698 -0.000337720 -0.000136794 23 H 0.000114350 -0.000269407 0.000260951 24 H -0.000299048 -0.000162917 0.000760848 25 H 0.000185376 -0.000470729 0.000076089 26 H -0.000655514 -0.000026408 -0.000249808 27 H 0.000447326 -0.000017869 -0.000490283 28 H -0.000045155 0.000372405 -0.000116597 29 H -0.000308567 0.000331659 0.000042782 30 H 0.002033470 -0.001072752 0.000031524 31 H -0.000447544 -0.000267605 -0.000023023 $VIB IVIB= 1 IATOM= 30 ICOORD= 1 E= -146.8777481044 -4.279136981E-04-5.208152121E-04 5.634999263E-04-8.049952756E-04 3.753795990E-04 -1.468536665E-03-2.764440177E-05-5.382615234E-04 3.949864440E-04-1.025454556E-04 -4.589247674E-04 3.376815083E-04 2.557269882E-04-7.209528818E-04-7.540990943E-04 2.384545252E-04 1.965434190E-04 8.846999414E-04-1.387948648E-05 1.272921503E-04 -5.345807630E-04 4.356613505E-04 6.624109189E-04-1.506529036E-03 1.591226505E-04 2.119265231E-05 1.899005670E-03-1.268598141E-04 5.389145783E-04-1.179597191E-03 6.617925505E-05-6.205964578E-05-3.031695596E-04-3.006096409E-05-1.939384537E-04 -3.031680046E-04 9.790434304E-05 5.605312257E-04-1.719634945E-04-3.030079084E-04 5.391458799E-04 6.619289292E-04 1.210737804E-04-5.498548035E-04 9.115364740E-04 -1.633575315E-04-1.320781650E-05-2.463413351E-03 4.445872104E-04 1.803282711E-04 1.891722690E-03-2.669399137E-05 3.509082809E-04 1.394493944E-05 2.574719457E-04 5.233212148E-04 7.126512651E-04 1.003676474E-04 4.872497365E-04-3.020271855E-04 -1.234982552E-03 4.161394815E-04 5.597379497E-04 6.069835800E-05-3.377197524E-04 -1.367942468E-04 1.143496502E-04-2.694067838E-04 2.609508468E-04-2.990479530E-04 -1.629166362E-04 7.608480467E-04 1.853761179E-04-4.707288395E-04 7.608850511E-05 -6.555138160E-04-2.640805304E-05-2.498083344E-04 4.473258218E-04-1.786912599E-05 -4.902829747E-04-4.515483744E-05 3.724049328E-04-1.165967853E-04-3.085672169E-04 3.316593257E-04 4.278197517E-05 2.033469616E-03-1.072752462E-03 3.152431646E-05 -4.475443572E-04-2.676049095E-04-2.302274190E-05 -2.565608844E+00-5.094975680E-01 8.867610302E-02 1 ATOM 30 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.121232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.6 SECONDS, CPU UTILIZATION IS 74.73% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.6 SECONDS, CPU UTILIZATION IS 74.73% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777524514 -146.8777524514 0.001544245 0.000297776 0 0 2 1 -146.8777574484 -0.0000049970 0.001116687 0.000104647 0 0 3 2 -146.8777583734 -0.0000009251 0.000216555 0.000025085 0 0 4 3 -146.8777584123 -0.0000000388 0.000123998 0.000008988 0 0 5 4 -146.8777584213 -0.0000000090 0.000012546 0.000002664 0 0 6 5 -146.8777584217 -0.0000000004 0.000009133 0.000001333 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777584217 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37692 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 12.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.7 SECONDS, CPU UTILIZATION IS 74.79% STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.7 SECONDS, CPU UTILIZATION IS 74.81% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429991 -0.000519822 0.000563574 2 C -0.000801651 0.000373540 -0.001468626 3 C -0.000028536 -0.000539097 0.000394999 4 C -0.000102986 -0.000456316 0.000337766 5 C 0.000254533 -0.000720238 -0.000754079 6 C 0.000243283 0.000197565 0.000884557 7 C -0.000017063 0.000127466 -0.000534547 8 C 0.000451814 0.000675605 -0.001506473 9 C 0.000134373 0.000026148 0.001899023 10 C -0.000111147 0.000539851 -0.001179510 11 O 0.000059828 -0.000064742 -0.000303106 12 C -0.000046582 -0.000198192 -0.000303323 13 O 0.000096172 0.000559478 -0.000171957 14 C -0.000266637 0.000534245 0.000662024 15 C -0.000016365 -0.000522595 0.000911055 16 C 0.000238235 0.000031713 -0.002460213 17 C 0.000391352 0.000169056 0.001891154 18 C -0.000015467 0.000367569 0.000014185 19 O 0.000255326 0.000515177 0.000712654 20 O 0.000111885 0.000475322 -0.000302111 21 O 0.001134272 -0.001108258 0.000556102 22 O 0.000128491 -0.000349399 -0.000136819 23 H 0.000115365 -0.000268949 0.000260923 24 H -0.000298699 -0.000163436 0.000760838 25 H 0.000186270 -0.000469996 0.000076075 26 H -0.000657849 -0.000024521 -0.000249766 27 H 0.000447617 -0.000026298 -0.000490347 28 H -0.000044190 0.000370547 -0.000116543 29 H -0.000309221 0.000336713 0.000042798 30 H -0.000659887 0.000385508 0.000032813 31 H -0.000442544 -0.000253645 -0.000023119 $VIB IVIB= 1 IATOM= 30 ICOORD= 2 E= -146.8777584217 -4.299912540E-04-5.198222559E-04 5.635740603E-04-8.016506925E-04 3.735404440E-04 -1.468626277E-03-2.853570967E-05-5.390972928E-04 3.949985625E-04-1.029864306E-04 -4.563162070E-04 3.377661310E-04 2.545333144E-04-7.202381514E-04-7.540792631E-04 2.432825149E-04 1.975651400E-04 8.845565445E-04-1.706341510E-05 1.274657485E-04 -5.345474847E-04 4.518143263E-04 6.756049063E-04-1.506473305E-03 1.343728550E-04 2.614845316E-05 1.899022758E-03-1.111472779E-04 5.398507896E-04-1.179509709E-03 5.982775223E-05-6.474153563E-05-3.031055479E-04-4.658179496E-05-1.981918082E-04 -3.033229963E-04 9.617238877E-05 5.594784231E-04-1.719573808E-04-2.666373637E-04 5.342451270E-04 6.620242891E-04-1.636517496E-05-5.225949149E-04 9.110553761E-04 2.382354145E-04 3.171300474E-05-2.460213112E-03 3.913522362E-04 1.690559143E-04 1.891153879E-03-1.546697856E-05 3.675689038E-04 1.418476011E-05 2.553256851E-04 5.151768735E-04 7.126540982E-04 1.118848441E-04 4.753223365E-04-3.021114446E-04 1.134271638E-03-1.108258120E-03 5.561017018E-04 1.284912426E-04-3.493990462E-04 -1.368191491E-04 1.153647323E-04-2.689491786E-04 2.609234195E-04-2.986989258E-04 -1.634357961E-04 7.608377639E-04 1.862698213E-04-4.699964950E-04 7.607547665E-05 -6.578485599E-04-2.452147732E-05-2.497656330E-04 4.476170895E-04-2.629799662E-05 -4.903465405E-04-4.418972900E-05 3.705473711E-04-1.165427404E-04-3.092209751E-04 3.367134466E-04 4.279771815E-05-6.598873133E-04 3.855079068E-04 3.281275288E-05 -4.425442599E-04-2.536445136E-04-2.311870816E-05 -2.569941340E+00-5.016926248E-01 8.869976418E-02 1 ATOM 30 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.002363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.7 SECONDS, CPU UTILIZATION IS 74.82% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.7 SECONDS, CPU UTILIZATION IS 74.82% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777523537 -146.8777523537 0.002419807 0.000367116 0 0 2 1 -146.8777564443 -0.0000040906 0.002016876 0.000154852 0 0 3 2 -146.8777575154 -0.0000010712 0.000062038 0.000014372 0 0 4 3 -146.8777575232 -0.0000000078 0.000055902 0.000008416 0 0 5 4 -146.8777575261 -0.0000000029 0.000009875 0.000001867 0 0 6 5 -146.8777575263 -0.0000000002 0.000012239 0.000001098 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777575263 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37635 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 12.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.8 SECONDS, CPU UTILIZATION IS 74.48% STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.8 SECONDS, CPU UTILIZATION IS 74.49% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429470 -0.000520019 0.000563411 2 C -0.000802589 0.000373702 -0.001468338 3 C -0.000028187 -0.000538879 0.000394722 4 C -0.000103222 -0.000456875 0.000338022 5 C 0.000254894 -0.000720172 -0.000754392 6 C 0.000242147 0.000197406 0.000884861 7 C -0.000016297 0.000127541 -0.000534780 8 C 0.000448405 0.000672402 -0.001505861 9 C 0.000140985 0.000025129 0.001898880 10 C -0.000115544 0.000538556 -0.001180106 11 O 0.000060877 -0.000064226 -0.000303324 12 C -0.000042585 -0.000193528 -0.000303428 13 O 0.000096568 0.000559831 -0.000172123 14 C -0.000280759 0.000536738 0.000659744 15 C 0.000088131 -0.000524740 0.000920675 16 C 0.000458436 -0.000088043 -0.002487368 17 C 0.000459081 0.000204453 0.001904246 18 C -0.000014308 0.000350161 0.000026371 19 O 0.000255579 0.000517197 0.000712341 20 O 0.000108240 0.000478563 -0.000302796 21 O 0.000157793 -0.000195448 0.000511060 22 O 0.000100100 -0.000329623 -0.000148816 23 H 0.000115184 -0.000269028 0.000261004 24 H -0.000298788 -0.000163394 0.000760984 25 H 0.000186066 -0.000470163 0.000076188 26 H -0.000656994 -0.000024835 -0.000247529 27 H 0.000446276 -0.000021571 -0.000490138 28 H -0.000042925 0.000372665 -0.000117733 29 H -0.000308881 0.000335506 0.000043193 30 H -0.000027934 -0.000449527 0.000086536 31 H -0.000450277 -0.000259779 -0.000025507 $VIB IVIB= 1 IATOM= 30 ICOORD= 3 E= -146.8777575263 -4.294700214E-04-5.200186612E-04 5.634113601E-04-8.025885100E-04 3.737021145E-04 -1.468337918E-03-2.818723905E-05-5.388788818E-04 3.947217685E-04-1.032223879E-04 -4.568754988E-04 3.380219570E-04 2.548939645E-04-7.201716143E-04-7.543916561E-04 2.421469759E-04 1.974055556E-04 8.848612613E-04-1.629720987E-05 1.275406279E-04 -5.347800016E-04 4.484049579E-04 6.724016611E-04-1.505860671E-03 1.409854211E-04 2.512888999E-05 1.898880052E-03-1.155439867E-04 5.385563892E-04-1.180106131E-03 6.087726996E-05-6.422610537E-05-3.033238876E-04-4.258533447E-05-1.935276705E-04 -3.034278741E-04 9.656780454E-05 5.598306918E-04-1.721232246E-04-2.807589690E-04 5.367380222E-04 6.597439912E-04 8.813064425E-05-5.247402690E-04 9.206747034E-04 4.584355719E-04-8.804291614E-05-2.487368247E-03 4.590807164E-04 2.044534415E-04 1.904245798E-03-1.430816988E-05 3.501612058E-04 2.637115197E-05 2.555786620E-04 5.171971799E-04 7.123413548E-04 1.082400042E-04 4.785625184E-04-3.027956531E-04 1.577928337E-04-1.954480697E-04 5.110604388E-04 1.000998816E-04-3.296225150E-04 -1.488160151E-04 1.151840538E-04-2.690282313E-04 2.610038089E-04-2.987878225E-04 -1.633935175E-04 7.609838250E-04 1.860658465E-04-4.701631426E-04 7.618778901E-05 -6.569940126E-04-2.483495641E-05-2.475293833E-04 4.462761982E-04-2.157088223E-05 -4.901383049E-04-4.292521200E-05 3.726646957E-04-1.177327139E-04-3.088810216E-04 3.355062247E-04 4.319311829E-05-2.793385746E-05-4.495270560E-04 8.653601745E-05 -4.502770521E-04-2.597792305E-04-2.550671379E-05 -2.572763975E+00-5.101218447E-01 9.805463744E-02 1 ATOM 31 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.169289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.8 SECONDS, CPU UTILIZATION IS 74.55% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.8 SECONDS, CPU UTILIZATION IS 74.51% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777555619 -146.8777555619 0.001781238 0.000286496 0 0 2 1 -146.8777589895 -0.0000034275 0.001190666 0.000116609 0 0 3 2 -146.8777596430 -0.0000006535 0.000086774 0.000016851 0 0 4 3 -146.8777596569 -0.0000000139 0.000078138 0.000008828 0 0 5 4 -146.8777596610 -0.0000000041 0.000012359 0.000001408 0 0 6 5 -146.8777596612 -0.0000000002 0.000014276 0.000000984 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777596612 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37769 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 12.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.9 SECONDS, CPU UTILIZATION IS 74.62% STEP CPU TIME = 0.02 TOTAL CPU TIME = 12.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.9 SECONDS, CPU UTILIZATION IS 74.69% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000428804 -0.000520338 0.000563519 2 C -0.000803655 0.000374238 -0.001468565 3 C -0.000027741 -0.000538700 0.000394984 4 C -0.000103404 -0.000457676 0.000337745 5 C 0.000255255 -0.000719936 -0.000754088 6 C 0.000239906 0.000196623 0.000884653 7 C -0.000015183 0.000127405 -0.000534576 8 C 0.000446000 0.000669390 -0.001506504 9 C 0.000141745 0.000028031 0.001899021 10 C -0.000118081 0.000537366 -0.001179531 11 O 0.000064119 -0.000063532 -0.000303167 12 C -0.000041011 -0.000196674 -0.000303364 13 O 0.000097109 0.000560224 -0.000171955 14 C -0.000317532 0.000545711 0.000662021 15 C -0.000051202 0.000025104 0.000911272 16 C 0.000397042 -0.000074351 -0.002460657 17 C 0.000457951 0.000219637 0.001891577 18 C -0.000010372 0.000351849 0.000014048 19 O 0.000256325 0.000519124 0.000712657 20 O 0.000110134 0.000479029 -0.000302085 21 O 0.000156166 -0.000205582 0.000560137 22 O -0.000236378 -0.000602170 -0.000137091 23 H 0.000114883 -0.000269155 0.000260936 24 H -0.000298890 -0.000163222 0.000760844 25 H 0.000185785 -0.000470390 0.000076076 26 H -0.000666603 -0.000029574 -0.000249783 27 H 0.000443405 -0.000020590 -0.000490256 28 H -0.000043619 0.000372810 -0.000116550 29 H -0.000308963 0.000334348 0.000042790 30 H -0.000033083 -0.000442918 0.000028819 31 H 0.000138697 -0.000566081 -0.000022925 $VIB IVIB= 1 IATOM= 31 ICOORD= 1 E= -146.8777596612 -4.288041044E-04-5.203380478E-04 5.635185148E-04-8.036551803E-04 3.742376412E-04 -1.468565470E-03-2.774095206E-05-5.386997385E-04 3.949837522E-04-1.034043868E-04 -4.576757204E-04 3.377451202E-04 2.552545619E-04-7.199363339E-04-7.540881813E-04 2.399059614E-04 1.966227809E-04 8.846530479E-04-1.518277755E-05 1.274045673E-04 -5.345763469E-04 4.459995349E-04 6.693902507E-04-1.506504466E-03 1.417447439E-04 2.803119469E-05 1.899021397E-03-1.180808820E-04 5.373655709E-04-1.179530797E-03 6.411863739E-05-6.353178751E-05-3.031672064E-04-4.101136791E-05-1.966737207E-04 -3.033638980E-04 9.710876808E-05 5.602240695E-04-1.719547417E-04-3.175317962E-04 5.457108106E-04 6.620206770E-04-5.120166409E-05 2.510446301E-05 9.112715080E-04 3.970415854E-04-7.435146106E-05-2.460657258E-03 4.579514963E-04 2.196370707E-04 1.891576608E-03-1.037220563E-05 3.518494128E-04 1.404808771E-05 2.563254966E-04 5.191243999E-04 7.126569140E-04 1.101338676E-04 4.790292045E-04-3.020854586E-04 1.561661417E-04-2.055815660E-04 5.601368834E-04-2.363776509E-04-6.021699890E-04 -1.370907205E-04 1.148826123E-04-2.691553466E-04 2.609363287E-04-2.988901900E-04 -1.632218192E-04 7.608435250E-04 1.857850536E-04-4.703899100E-04 7.607635169E-05 -6.666029492E-04-2.957432768E-05-2.497833479E-04 4.434051298E-04-2.059035343E-05 -4.902557057E-04-4.361851648E-05 3.728099950E-04-1.165495467E-04-3.089627992E-04 3.343481918E-04 4.279039576E-05-3.308332150E-05-4.429183544E-04 2.881891992E-05 1.386971535E-04-5.660811473E-04-2.292488662E-05 -2.563194672E+00-5.113990268E-01 8.869055063E-02 1 ATOM 31 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.861234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.9 SECONDS, CPU UTILIZATION IS 74.70% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.9 SECONDS, CPU UTILIZATION IS 74.66% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777420666 -146.8777420666 0.002140301 0.000767141 0 0 2 1 -146.8777485174 -0.0000064507 0.000880894 0.000152987 0 0 3 2 -146.8777491726 -0.0000006553 0.000246867 0.000047073 0 0 4 3 -146.8777492403 -0.0000000677 0.000145496 0.000021682 0 0 5 4 -146.8777492544 -0.0000000141 0.000013643 0.000002700 0 0 6 5 -146.8777492549 -0.0000000004 0.000013996 0.000001773 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777492549 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37116 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 12.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.0 SECONDS, CPU UTILIZATION IS 74.79% STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.0 SECONDS, CPU UTILIZATION IS 74.81% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430664 -0.000519728 0.000563595 2 C -0.000800450 0.000373661 -0.001468653 3 C -0.000028852 -0.000539776 0.000394988 4 C -0.000102920 -0.000454964 0.000337795 5 C 0.000254925 -0.000720773 -0.000754076 6 C 0.000246053 0.000198464 0.000884472 7 C -0.000018930 0.000127394 -0.000534515 8 C 0.000455088 0.000681314 -0.001506429 9 C 0.000125325 0.000029715 0.001899011 10 C -0.000112117 0.000540668 -0.001179505 11 O 0.000056951 -0.000067994 -0.000303063 12 C -0.000050646 -0.000189910 -0.000303335 13 O 0.000095574 0.000558581 -0.000171952 14 C -0.000273864 0.000550447 0.000662113 15 C 0.000279877 -0.000867243 0.000910969 16 C 0.000437925 -0.000084971 -0.002461547 17 C 0.000477571 0.000207847 0.001891988 18 C -0.000026244 0.000340657 0.000013957 19 O 0.000255627 0.000511213 0.000712648 20 O 0.000118613 0.000466245 -0.000302147 21 O 0.000179286 -0.000185593 0.000560501 22 O 0.000220268 -0.002317598 -0.000139476 23 H 0.000115638 -0.000268818 0.000260916 24 H -0.000298462 -0.000163303 0.000760840 25 H 0.000186579 -0.000469707 0.000076071 26 H -0.000655891 -0.000010217 -0.000249768 27 H 0.000446171 -0.000023914 -0.000490323 28 H -0.000039795 0.000371446 -0.000116602 29 H -0.000311284 0.000339581 0.000042799 30 H -0.000043362 -0.000444470 0.000028769 31 H -0.000757990 0.002031744 -0.000020041 $VIB IVIB= 1 IATOM= 31 ICOORD= 2 E= -146.8777492549 -4.306639782E-04-5.197284077E-04 5.635945023E-04-8.004498759E-04 3.736611597E-04 -1.468653328E-03-2.885205041E-05-5.397764897E-04 3.949883815E-04-1.029198090E-04 -4.549642753E-04 3.377951100E-04 2.549245441E-04-7.207725685E-04-7.540762138E-04 2.460527621E-04 1.984643692E-04 8.844721133E-04-1.892989928E-05 1.273942698E-04 -5.345153854E-04 4.550877723E-04 6.813143553E-04-1.506429123E-03 1.253254763E-04 2.971519889E-05 1.899010521E-03-1.121170417E-04 5.406684932E-04-1.179504754E-03 5.695064175E-05-6.799434515E-05-3.030626143E-04-5.064633885E-05-1.899097666E-04 -3.033350254E-04 9.557358604E-05 5.585805852E-04-1.719516475E-04-2.738640548E-04 5.504473375E-04 6.621130349E-04 2.798774741E-04-8.672430856E-04 9.109693020E-04 4.379248904E-04-8.497108284E-05-2.461547004E-03 4.775711519E-04 2.078466714E-04 1.891988156E-03-2.624411028E-05 3.406569698E-04 1.395737247E-05 2.556274123E-04 5.112127795E-04 7.126480535E-04 1.186131189E-04 4.662454044E-04-3.021474083E-04 1.792864257E-04-1.855925191E-04 5.605005491E-04 2.202680415E-04-2.317597876E-03 -1.394761655E-04 1.156377242E-04-2.688175414E-04 2.609161197E-04-2.984619486E-04 -1.633025091E-04 7.608404778E-04 1.865790013E-04-4.697073935E-04 7.607073786E-05 -6.558908983E-04-1.021665440E-05-2.497682472E-04 4.461708944E-04-2.391447764E-05 -4.903226665E-04-3.979504573E-05 3.714459947E-04-1.166022515E-04-3.112836229E-04 3.395810857E-04 4.279908269E-05-4.336206368E-05-4.444701114E-04 2.876907611E-05 -7.579901799E-04 2.031744430E-03-2.004075663E-05 -2.571592125E+00-5.040101941E-01 8.868766298E-02 1 ATOM 31 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.007073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.0 SECONDS, CPU UTILIZATION IS 74.76% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.0 SECONDS, CPU UTILIZATION IS 74.76% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777527746 -146.8777527746 0.002488980 0.000379076 0 0 2 1 -146.8777570558 -0.0000042812 0.002088236 0.000162578 0 0 3 2 -146.8777581865 -0.0000011307 0.000065764 0.000014283 0 0 4 3 -146.8777581944 -0.0000000079 0.000057568 0.000008366 0 0 5 4 -146.8777581972 -0.0000000028 0.000008979 0.000001963 0 0 6 5 -146.8777581974 -0.0000000002 0.000010966 0.000001005 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777581974 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37678 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 12.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.1 SECONDS, CPU UTILIZATION IS 74.79% STEP CPU TIME = 0.02 TOTAL CPU TIME = 12.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.1 SECONDS, CPU UTILIZATION IS 74.87% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429458 -0.000520021 0.000563386 2 C -0.000802600 0.000373705 -0.001468270 3 C -0.000028183 -0.000538878 0.000394610 4 C -0.000103236 -0.000456885 0.000338180 5 C 0.000254921 -0.000720161 -0.000754636 6 C 0.000242128 0.000197380 0.000885098 7 C -0.000016295 0.000127542 -0.000534829 8 C 0.000448374 0.000672388 -0.001505161 9 C 0.000140984 0.000025187 0.001898406 10 C -0.000115580 0.000538525 -0.001179062 11 O 0.000060915 -0.000064213 -0.000303644 12 C -0.000042557 -0.000193725 -0.000299218 13 O 0.000096563 0.000559840 -0.000172255 14 C -0.000280993 0.000536816 0.000655123 15 C 0.000088377 -0.000524803 0.000887081 16 C 0.000464544 -0.000089598 -0.002451758 17 C 0.000458296 0.000205105 0.001900767 18 C -0.000014064 0.000350414 0.000014434 19 O 0.000255586 0.000517206 0.000711912 20 O 0.000108269 0.000478568 -0.000305069 21 O 0.000159803 -0.000193085 0.000563236 22 O 0.000099850 -0.000327177 -0.000155777 23 H 0.000115184 -0.000269030 0.000261032 24 H -0.000298788 -0.000163394 0.000761013 25 H 0.000186070 -0.000470167 0.000076258 26 H -0.000657019 -0.000024863 -0.000246523 27 H 0.000446237 -0.000021517 -0.000491982 28 H -0.000042959 0.000372669 -0.000117366 29 H -0.000308888 0.000335494 0.000044526 30 H -0.000035594 -0.000450824 0.000026346 31 H -0.000449885 -0.000262497 0.000004142 $VIB IVIB= 1 IATOM= 31 ICOORD= 3 E= -146.8777581974 -4.294576239E-04-5.200211680E-04 5.633864842E-04-8.026002189E-04 3.737048818E-04 -1.468270404E-03-2.818320278E-05-5.388777860E-04 3.946103140E-04-1.032361602E-04 -4.568852055E-04 3.381796178E-04 2.549205212E-04-7.201608584E-04-7.546357347E-04 2.421281783E-04 1.973802322E-04 8.850980612E-04-1.629461828E-05 1.275416164E-04 -5.348287471E-04 4.483738595E-04 6.723883348E-04-1.505161388E-03 1.409836976E-04 2.518727222E-05 1.898405692E-03-1.155803163E-04 5.385247862E-04-1.179062426E-03 6.091457370E-05-6.421277227E-05-3.036438437E-04-4.255691665E-05-1.937247419E-04 -2.992182631E-04 9.656284193E-05 5.598395029E-04-1.722548049E-04-2.809934132E-04 5.368156760E-04 6.551231154E-04 8.837671226E-05-5.248028205E-04 8.870814226E-04 4.645441964E-04-8.959841651E-05-2.451758106E-03 4.582960495E-04 2.051050142E-04 1.900766684E-03-1.406395609E-05 3.504138422E-04 1.443373787E-05 2.555862288E-04 5.172063292E-04 7.119117479E-04 1.082691477E-04 4.785677485E-04-3.050690169E-04 1.598026901E-04-1.930854799E-04 5.632360851E-04 9.984950307E-05-3.271765985E-04 -1.557772914E-04 1.151838247E-04-2.690297375E-04 2.610318968E-04-2.987882090E-04 -1.633944928E-04 7.610130544E-04 1.860704477E-04-4.701665634E-04 7.625823079E-05 -6.570193887E-04-2.486270241E-05-2.465225363E-04 4.462367443E-04-2.151705670E-05 -4.919816710E-04-4.295923043E-05 3.726689399E-04-1.173661174E-04-3.088875544E-04 3.354938834E-04 4.452567765E-05-3.559353144E-05-4.508241925E-04 2.634609333E-05 -4.498848765E-04-2.624974671E-04 4.142435152E-06 -2.572758441E+00-5.101125255E-01 9.815077795E-02 1 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.147398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.1 SECONDS, CPU UTILIZATION IS 74.82% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.1 SECONDS, CPU UTILIZATION IS 74.82% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777076380 -146.8777076380 0.003046776 0.000488968 0 0 2 1 -146.8777243545 -0.0000167165 0.001716298 0.000194662 0 0 3 2 -146.8777271883 -0.0000028339 0.000673166 0.000100120 0 0 4 3 -146.8777274616 -0.0000002732 0.001272025 0.000057213 0 0 5 4 -146.8777277134 -0.0000002519 0.000593430 0.000026493 0 0 6 5 -146.8777277831 -0.0000000697 0.000385344 0.000020042 0 0 7 6 -146.8777278196 -0.0000000365 0.000212279 0.000010710 0 0 8 7 -146.8777278319 -0.0000000123 0.000355860 0.000008231 0 0 9 8 -146.8777278450 -0.0000000131 0.000387873 0.000007005 0 0 10 9 -146.8777278551 -0.0000000101 0.000283871 0.000008874 0 0 11 10 -146.8777278608 -0.0000000057 0.000073298 0.000006867 0 0 12 11 -146.8777278624 -0.0000000016 0.000024679 0.000002885 0 0 13 12 -146.8777278628 -0.0000000004 0.000021686 0.000001680 0 0 14 13 -146.8777278630 -0.0000000002 0.000016633 0.000001114 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777278630 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35774 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.480 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 12.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.2 SECONDS, CPU UTILIZATION IS 74.96% STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.2 SECONDS, CPU UTILIZATION IS 74.97% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.005601270 0.002957001 0.000755733 2 C 0.003191932 -0.002643160 -0.001622813 3 C 0.000164796 -0.001091538 0.000377169 4 C -0.000391933 -0.000383058 0.000345954 5 C 0.000408269 -0.000629744 -0.000755006 6 C 0.000303357 0.000142077 0.000880758 7 C 0.001018358 0.000095884 -0.000560149 8 C 0.000417719 0.000703057 -0.001505688 9 C 0.000141410 0.000032655 0.001898694 10 C -0.000120276 0.000544699 -0.001180009 11 O 0.000072926 -0.000091712 -0.000302838 12 C -0.000035823 -0.000194395 -0.000303241 13 O 0.000101298 0.000577963 -0.000171261 14 C -0.000281795 0.000537652 0.000661958 15 C 0.000086916 -0.000520679 0.000911317 16 C 0.000460423 -0.000093951 -0.002461175 17 C 0.000460655 0.000206122 0.001891868 18 C -0.000014445 0.000348276 0.000014015 19 O 0.000261078 0.000503674 0.000712591 20 O 0.000110024 0.000477538 -0.000302018 21 O 0.000164589 -0.000191083 0.000560317 22 O 0.000102875 -0.000331157 -0.000136848 23 H 0.000147402 -0.000259677 0.000260604 24 H -0.000302180 -0.000178193 0.000762289 25 H 0.000186188 -0.000469486 0.000075901 26 H -0.000657385 -0.000024546 -0.000249765 27 H 0.000446349 -0.000022483 -0.000490326 28 H -0.000043196 0.000372007 -0.000116556 29 H -0.000310361 0.000335650 0.000042803 30 H -0.000037087 -0.000450441 0.000028786 31 H -0.000450813 -0.000258951 -0.000023064 $VIB IVIB= 2 IATOM= 1 ICOORD= 1 E= -146.8777278630 -5.601269552E-03 2.957000737E-03 7.557327054E-04 3.191931840E-03-2.643160331E-03 -1.622813145E-03 1.647956334E-04-1.091538053E-03 3.771688618E-04-3.919330332E-04 -3.830575471E-04 3.459541450E-04 4.082687840E-04-6.297440966E-04-7.550055039E-04 3.033567006E-04 1.420773256E-04 8.807584906E-04 1.018358141E-03 9.588421022E-05 -5.601494930E-04 4.177185276E-04 7.030568110E-04-1.505688166E-03 1.414102353E-04 3.265491787E-05 1.898693996E-03-1.202759652E-04 5.446992084E-04-1.180009264E-03 7.292555977E-05-9.171175771E-05-3.028381504E-04-3.582343532E-05-1.943953767E-04 -3.032414798E-04 1.012982046E-04 5.779628054E-04-1.712606214E-04-2.817949003E-04 5.376515817E-04 6.619580018E-04 8.691631611E-05-5.206787597E-04 9.113165383E-04 4.604234560E-04-9.395065308E-05-2.461174518E-03 4.606552577E-04 2.061223336E-04 1.891868169E-03-1.444494765E-05 3.482757274E-04 1.401512995E-05 2.610775445E-04 5.036737060E-04 7.125914897E-04 1.100244247E-04 4.775384750E-04-3.020184566E-04 1.645889475E-04-1.910828924E-04 5.603172675E-04 1.028745900E-04-3.311573881E-04 -1.368482606E-04 1.474023522E-04-2.596772271E-04 2.606036228E-04-3.021796236E-04 -1.781928877E-04 7.622887821E-04 1.861878179E-04-4.694860931E-04 7.590093994E-05 -6.573845087E-04-2.454571991E-05-2.497648037E-04 4.463491781E-04-2.248326060E-05 -4.903260297E-04-4.319627080E-05 3.720066424E-04-1.165556199E-04-3.103607034E-04 3.356499288E-04 4.280282943E-05-3.708719371E-05-4.504412896E-04 2.878611959E-05 -4.508133774E-04-2.589510776E-04-2.306357780E-05 -2.573976386E+00-5.106880724E-01 8.871746995E-02 1 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.171666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.2 SECONDS, CPU UTILIZATION IS 74.97% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.2 SECONDS, CPU UTILIZATION IS 74.93% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777178098 -146.8777178098 0.003040638 0.000718960 0 0 2 1 -146.8777329553 -0.0000151455 0.001705906 0.000170784 0 0 3 2 -146.8777354959 -0.0000025406 0.000462208 0.000072716 0 0 4 3 -146.8777356566 -0.0000001607 0.000803085 0.000043235 0 0 5 4 -146.8777357780 -0.0000001214 0.000365923 0.000014612 0 0 6 5 -146.8777358071 -0.0000000291 0.000234911 0.000014047 0 0 7 6 -146.8777358194 -0.0000000123 0.000033201 0.000004134 0 0 8 7 -146.8777358208 -0.0000000014 0.000022465 0.000002297 0 0 9 8 -146.8777358212 -0.0000000004 0.000020158 0.000001469 0 0 10 9 -146.8777358214 -0.0000000002 0.000017660 0.000000834 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777358214 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.36273 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 12.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.3 SECONDS, CPU UTILIZATION IS 74.97% STEP CPU TIME = 0.02 TOTAL CPU TIME = 13.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.3 SECONDS, CPU UTILIZATION IS 75.09% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O 0.003140412 -0.003941035 0.000409897 2 C -0.003680097 0.003145033 -0.001345301 3 C -0.000498115 0.000289862 0.000422096 4 C 0.000049872 -0.000485269 0.000333770 5 C 0.000234843 -0.000687796 -0.000752025 6 C 0.000338515 0.000091889 0.000880143 7 C -0.000386293 0.000005044 -0.000525585 8 C 0.000440814 0.000683003 -0.001506833 9 C 0.000140796 0.000027191 0.001898829 10 C -0.000106921 0.000528458 -0.001179810 11 O 0.000031829 -0.000072488 -0.000302476 12 C -0.000042212 -0.000191229 -0.000303252 13 O 0.000088072 0.000611672 -0.000170697 14 C -0.000280990 0.000536204 0.000661966 15 C 0.000088319 -0.000526580 0.000911265 16 C 0.000466401 -0.000087534 -0.002461034 17 C 0.000458154 0.000203765 0.001891819 18 C -0.000014076 0.000349529 0.000014026 19 O 0.000252164 0.000514041 0.000712727 20 O 0.000104885 0.000481700 -0.000302042 21 O 0.000157245 -0.000194521 0.000560217 22 O 0.000098989 -0.000328851 -0.000136831 23 H 0.000099323 -0.000279122 0.000260971 24 H -0.000311414 -0.000145700 0.000760129 25 H 0.000176333 -0.000478954 0.000076158 26 H -0.000656469 -0.000024481 -0.000249760 27 H 0.000446035 -0.000020574 -0.000490317 28 H -0.000043114 0.000373759 -0.000116568 29 H -0.000308494 0.000333969 0.000042792 30 H -0.000034803 -0.000450952 0.000028787 31 H -0.000450002 -0.000260033 -0.000023060 $VIB IVIB= 2 IATOM= 1 ICOORD= 2 E= -146.8777358214 3.140411593E-03-3.941035229E-03 4.098966269E-04-3.680096520E-03 3.145033470E-03 -1.345300834E-03-4.981153465E-04 2.898615248E-04 4.220955235E-04 4.987226731E-05 -4.852692632E-04 3.337695082E-04 2.348429853E-04-6.877963146E-04-7.520254500E-04 3.385149619E-04 9.188927318E-05 8.801434357E-04-3.862931256E-04 5.044071664E-06 -5.255845673E-04 4.408139906E-04 6.830026647E-04-1.506833295E-03 1.407960003E-04 2.719097824E-05 1.898828759E-03-1.069211610E-04 5.284575811E-04-1.179810261E-03 3.182929334E-05-7.248828581E-05-3.024756725E-04-4.221200316E-05-1.912287833E-04 -3.032517995E-04 8.807183279E-05 6.116720611E-04-1.706970019E-04-2.809902881E-04 5.362039528E-04 6.619661754E-04 8.831902491E-05-5.265803896E-04 9.112653486E-04 4.664012435E-04-8.753389921E-05-2.461033608E-03 4.581536037E-04 2.037650623E-04 1.891818879E-03-1.407594244E-05 3.495292615E-04 1.402649794E-05 2.521643346E-04 5.140406312E-04 7.127272855E-04 1.048853908E-04 4.816997490E-04-3.020420103E-04 1.572446909E-04-1.945205699E-04 5.602165300E-04 9.898875204E-05-3.288509273E-04 -1.368312393E-04 9.932273147E-05-2.791216321E-04 2.609710210E-04-3.114143586E-04 -1.456995185E-04 7.601289033E-04 1.763333305E-04-4.789539090E-04 7.615766685E-05 -6.564693235E-04-2.448085469E-05-2.497598715E-04 4.460353406E-04-2.057446635E-05 -4.903172710E-04-4.311350793E-05 3.737593265E-04-1.165677792E-04-3.084941360E-04 3.339693888E-04 4.279173685E-05-3.480322594E-05-4.509520714E-04 2.878650516E-05 -4.500024278E-04-2.600328837E-04-2.305974362E-05 -2.571985094E+00-5.092917740E-01 8.868454921E-02 1 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.177030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.3 SECONDS, CPU UTILIZATION IS 75.10% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 13.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.3 SECONDS, CPU UTILIZATION IS 75.10% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777412026 -146.8777412026 0.002776815 0.000865182 0 0 2 1 -146.8777590317 -0.0000178292 0.002037943 0.000296892 0 0 3 2 -146.8777626019 -0.0000035701 0.000132600 0.000048123 0 0 4 3 -146.8777626511 -0.0000000493 0.000090757 0.000016993 0 0 5 4 -146.8777626626 -0.0000000115 0.000034478 0.000006209 0 0 6 5 -146.8777626642 -0.0000000015 0.000039770 0.000004681 0 0 7 6 -146.8777626651 -0.0000000009 0.000011726 0.000002476 0 0 8 7 -146.8777626652 -0.0000000002 0.000019285 0.000001508 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777626652 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.37958 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 13.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.6 SECONDS, CPU UTILIZATION IS 74.16% STEP CPU TIME = 0.02 TOTAL CPU TIME = 13.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.6 SECONDS, CPU UTILIZATION IS 74.23% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000246169 -0.000662532 0.000349493 2 C -0.000940225 0.000488314 -0.000941233 3 C -0.000044419 -0.000507627 0.000223868 4 C -0.000094400 -0.000458924 0.000318021 5 C 0.000251445 -0.000720625 -0.000755013 6 C 0.000244062 0.000194767 0.000884847 7 C -0.000050830 0.000129379 -0.000693678 8 C 0.000448688 0.000671968 -0.001505451 9 C 0.000141074 0.000024910 0.001898791 10 C -0.000114940 0.000538266 -0.001178298 11 O 0.000059560 -0.000064012 -0.000301465 12 C -0.000042937 -0.000193473 -0.000303283 13 O 0.000096633 0.000560297 -0.000160353 14 C -0.000280558 0.000536703 0.000661647 15 C 0.000087894 -0.000524972 0.000911367 16 C 0.000464402 -0.000089578 -0.002460935 17 C 0.000458821 0.000204962 0.001891615 18 C -0.000014332 0.000350168 0.000013780 19 O 0.000255439 0.000517454 0.000711980 20 O 0.000108075 0.000478742 -0.000302298 21 O 0.000159811 -0.000193189 0.000560060 22 O 0.000100204 -0.000329415 -0.000137035 23 H 0.000114383 -0.000269409 0.000271911 24 H -0.000299223 -0.000162902 0.000771239 25 H 0.000185879 -0.000470425 0.000077252 26 H -0.000656950 -0.000024840 -0.000249602 27 H 0.000446266 -0.000021492 -0.000490149 28 H -0.000042914 0.000372690 -0.000116178 29 H -0.000308855 0.000335433 0.000043078 30 H -0.000035581 -0.000450832 0.000028921 31 H -0.000450304 -0.000259804 -0.000022903 $VIB IVIB= 2 IATOM= 1 ICOORD= 3 E= -146.8777626652 -2.461691815E-04-6.625317475E-04 3.494933636E-04-9.402253235E-04 4.883136909E-04 -9.412326462E-04-4.441875362E-05-5.076270684E-04 2.238682829E-04-9.440004241E-05 -4.589241924E-04 3.180214474E-04 2.514454643E-04-7.206251758E-04-7.550128228E-04 2.440619607E-04 1.947665838E-04 8.848470761E-04-5.082987281E-05 1.293787274E-04 -6.936775926E-04 4.486881308E-04 6.719682170E-04-1.505450926E-03 1.410739804E-04 2.490957782E-05 1.898791320E-03-1.149397754E-04 5.382663027E-04-1.178297576E-03 5.955966453E-05-6.401233151E-05-3.014654432E-04-4.293733890E-05-1.934730765E-04 -3.032826177E-04 9.663325284E-05 5.602970700E-04-1.603526838E-04-2.805577187E-04 5.367025631E-04 6.616466678E-04 8.789397826E-05-5.249722434E-04 9.113668250E-04 4.644016080E-04-8.957768848E-05-2.460934621E-03 4.588210315E-04 2.049616542E-04 1.891615236E-03-1.433164945E-05 3.501680511E-04 1.377952674E-05 2.554389380E-04 5.174540811E-04 7.119796991E-04 1.080750850E-04 4.787424969E-04-3.022984193E-04 1.598114320E-04-1.931888745E-04 5.600603363E-04 1.002037441E-04-3.294150153E-04 -1.370347257E-04 1.143832822E-04-2.694092166E-04 2.719114760E-04-2.992229030E-04 -1.629021247E-04 7.712387180E-04 1.858789577E-04-4.704253187E-04 7.725176650E-05 -6.569499692E-04-2.484032933E-05-2.496017451E-04 4.462659327E-04-2.149194387E-05 -4.901487277E-04-4.291369900E-05 3.726896256E-04-1.161778934E-04-3.088554035E-04 3.354334151E-04 4.307849973E-05-3.558052077E-05-4.508321253E-04 2.892094779E-05 -4.503042913E-04-2.598035845E-04-2.290274861E-05 -2.572681064E+00-5.101110315E-01 9.053165992E-02 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.330078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.6 SECONDS, CPU UTILIZATION IS 74.25% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 13.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.6 SECONDS, CPU UTILIZATION IS 74.25% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776791558 -146.8776791558 0.003856563 0.000627223 0 0 2 1 -146.8777090010 -0.0000298452 0.002653152 0.000356324 0 0 3 2 -146.8777149915 -0.0000059905 0.001248424 0.000163069 0 0 4 3 -146.8777159340 -0.0000009425 0.002392827 0.000083973 0 0 5 4 -146.8777169040 -0.0000009700 0.000958168 0.000050256 0 0 6 5 -146.8777171687 -0.0000002647 0.001032109 0.000045660 0 0 7 6 -146.8777173645 -0.0000001959 0.000841828 0.000032703 0 0 8 7 -146.8777174694 -0.0000001049 0.001134450 0.000027043 0 0 9 8 -146.8777175694 -0.0000001000 0.000848590 0.000024351 0 0 10 9 -146.8777176255 -0.0000000560 0.000381370 0.000018925 0 0 11 10 -146.8777176471 -0.0000000217 0.000085655 0.000010538 0 0 12 11 -146.8777176520 -0.0000000049 0.000037124 0.000005991 0 0 13 12 -146.8777176532 -0.0000000012 0.000027349 0.000002594 0 0 14 13 -146.8777176537 -0.0000000004 0.000017079 0.000001232 0 0 15 14 -146.8777176538 -0.0000000001 0.000012353 0.000000781 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-PM6 ENERGY IS -146.8777176538 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.35133 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.473 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 13.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.7 SECONDS, CPU UTILIZATION IS 74.35% STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.8 SECONDS, CPU UTILIZATION IS 74.37% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O 0.003673529 -0.003415256 0.000414344 2 C -0.007299150 0.002568409 -0.001306575 3 C 0.000251195 -0.000064530 0.000411103 4 C 0.000428596 -0.000785117 0.000318363 5 C -0.000115558 -0.001029993 -0.000754866 6 C 0.000534378 0.000545632 0.000888567 7 C 0.001411425 0.000432433 -0.000537224 8 C 0.000553597 0.000569789 -0.001508302 9 C 0.000135078 -0.000003036 0.001900027 10 C -0.000110715 0.000561993 -0.001178638 11 O 0.000087382 -0.000044564 -0.000305652 12 C -0.000060408 -0.000200952 -0.000303446 13 O 0.000100869 0.000391186 -0.000177824 14 C -0.000274653 0.000534761 0.000661959 15 C 0.000089056 -0.000533350 0.000911271 16 C 0.000471901 -0.000081964 -0.002461016 17 C 0.000454651 0.000203922 0.001891842 18 C -0.000013712 0.000356895 0.000014042 19 O 0.000243617 0.000560012 0.000712715 20 O 0.000108418 0.000474353 -0.000302387 21 O 0.000152468 -0.000196612 0.000560177 22 O 0.000096677 -0.000326934 -0.000136837 23 H 0.000124551 -0.000027592 0.000261559 24 H -0.000211525 0.000012602 0.000758784 25 H 0.000210694 -0.000456117 0.000076145 26 H -0.000656651 -0.000025592 -0.000249742 27 H 0.000446065 -0.000020090 -0.000490327 28 H -0.000043855 0.000373593 -0.000116605 29 H -0.000304804 0.000338530 0.000042810 30 H -0.000033451 -0.000451444 0.000028786 31 H -0.000449666 -0.000260967 -0.000023053 $VIB IVIB= 2 IATOM= 2 ICOORD= 1 E= -146.8777176538 3.673528696E-03-3.415255759E-03 4.143437383E-04-7.299149932E-03 2.568409175E-03 -1.306575217E-03 2.511948362E-04-6.453032192E-05 4.111031261E-04 4.285957954E-04 -7.851170735E-04 3.183630243E-04-1.155576278E-04-1.029993491E-03-7.548662566E-04 5.343782217E-04 5.456323030E-04 8.885673805E-04 1.411425206E-03 4.324326043E-04 -5.372242625E-04 5.535971634E-04 5.697891089E-04-1.508302367E-03 1.350779759E-04 -3.036296214E-06 1.900026819E-03-1.107147819E-04 5.619925416E-04-1.178638173E-03 8.738157521E-05-4.456359495E-05-3.056521877E-04-6.040760876E-05-2.009519830E-04 -3.034457276E-04 1.008691656E-04 3.911863996E-04-1.778236506E-04-2.746529706E-04 5.347613029E-04 6.619590156E-04 8.905602020E-05-5.333496098E-04 9.112714923E-04 4.719013531E-04-8.196412024E-05-2.461016074E-03 4.546514603E-04 2.039215108E-04 1.891842401E-03-1.371176702E-05 3.568945650E-04 1.404198079E-05 2.436165516E-04 5.600116697E-04 7.127147193E-04 1.084179191E-04 4.743530164E-04-3.023867830E-04 1.524681722E-04-1.966122006E-04 5.601769157E-04 9.667711309E-05-3.269342516E-04 -1.368369731E-04 1.245511760E-04-2.759209420E-05 2.615589427E-04-2.115249862E-04 1.260195863E-05 7.587843300E-04 2.106941491E-04-4.561169961E-04 7.614486346E-05 -6.566514366E-04-2.559178442E-05-2.497422527E-04 4.460650063E-04-2.008960842E-05 -4.903270005E-04-4.385507737E-05 3.735934867E-04-1.166050806E-04-3.048041515E-04 3.385300135E-04 4.281031267E-05-3.345136263E-05-4.514436673E-04 2.878639250E-05 -4.496658534E-04-2.609668039E-04-2.305344852E-05 -2.578076581E+00-5.066830569E-01 8.872398440E-02 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.765614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.8 SECONDS, CPU UTILIZATION IS 74.38% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 13.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.8 SECONDS, CPU UTILIZATION IS 74.38% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776952364 -146.8776952364 0.003653853 0.001096958 0 0 2 1 -146.8777226003 -0.0000273639 0.002015177 0.000257503 0 0 3 2 -146.8777274833 -0.0000048830 0.000707766 0.000093035 0 0 4 3 -146.8777280172 -0.0000005339 0.001275888 0.000071107 0 0 5 4 -146.8777285178 -0.0000005006 0.000622643 0.000037281 0 0 6 5 -146.8777286641 -0.0000001463 0.000839435 0.000036804 0 0 7 6 -146.8777288002 -0.0000001361 0.000537660 0.000038869 0 0 8 7 -146.8777288596 -0.0000000594 0.000528534 0.000029418 0 0 9 8 -146.8777289033 -0.0000000438 0.000363302 0.000013751 0 0 10 9 -146.8777289267 -0.0000000233 0.000277633 0.000011519 0 0 11 10 -146.8777289399 -0.0000000133 0.000164553 0.000012400 0 0 12 11 -146.8777289457 -0.0000000058 0.000094195 0.000007979 0 0 13 12 -146.8777289480 -0.0000000023 0.000040783 0.000002925 0 0 14 13 -146.8777289487 -0.0000000006 0.000012035 0.000001150 0 0 15 14 -146.8777289488 -0.0000000002 0.000007739 0.000000659 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777289488 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.35842 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.475 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 13.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.9 SECONDS, CPU UTILIZATION IS 74.47% STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.9 SECONDS, CPU UTILIZATION IS 74.48% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.003467861 0.002231418 0.000685526 2 C 0.001275141 -0.006220435 -0.001621419 3 C 0.000215181 0.001673615 0.000410079 4 C -0.000366223 0.000197987 0.000355925 5 C 0.000027310 -0.000985387 -0.000759984 6 C -0.000211987 0.000647652 0.000907862 7 C 0.001010519 0.000774755 -0.000553393 8 C 0.000534418 0.000581508 -0.001506452 9 C 0.000137587 -0.000003801 0.001900320 10 C -0.000146151 0.000581322 -0.001177419 11 O 0.000155367 0.000005558 -0.000305570 12 C -0.000058519 -0.000205352 -0.000303512 13 O 0.000062251 0.000289530 -0.000176017 14 C -0.000275384 0.000535642 0.000661915 15 C 0.000086628 -0.000523629 0.000911361 16 C 0.000462317 -0.000092671 -0.002461305 17 C 0.000458281 0.000208672 0.001891947 18 C -0.000014310 0.000357359 0.000014026 19 O 0.000260548 0.000546175 0.000712405 20 O 0.000121829 0.000463941 -0.000302506 21 O 0.000165455 -0.000190538 0.000560343 22 O 0.000103381 -0.000330985 -0.000136845 23 H 0.000302129 -0.000037261 0.000260046 24 H -0.000018938 -0.000020959 0.000764634 25 H 0.000234389 -0.000438675 0.000076141 26 H -0.000658546 -0.000026266 -0.000249749 27 H 0.000446613 -0.000023485 -0.000490335 28 H -0.000044475 0.000370356 -0.000116560 29 H -0.000308193 0.000343630 0.000042814 30 H -0.000037580 -0.000450561 0.000028784 31 H -0.000451175 -0.000259117 -0.000023062 $VIB IVIB= 2 IATOM= 2 ICOORD= 2 E= -146.8777289488 -3.467860859E-03 2.231418058E-03 6.855263178E-04 1.275140980E-03-6.220435379E-03 -1.621419406E-03 2.151807442E-04 1.673615246E-03 4.100787977E-04-3.662226385E-04 1.979873462E-04 3.559248574E-04 2.730992873E-05-9.853872761E-04-7.599838372E-04 -2.119868371E-04 6.476519496E-04 9.078616831E-04 1.010518867E-03 7.747553762E-04 -5.533934945E-04 5.344175935E-04 5.815083285E-04-1.506452080E-03 1.375874937E-04 -3.800978004E-06 1.900320317E-03-1.461514110E-04 5.813220303E-04-1.177419494E-03 1.553672972E-04 5.558454854E-06-3.055698345E-04-5.851876670E-05-2.053520640E-04 -3.035115629E-04 6.225094396E-05 2.895302826E-04-1.760168002E-04-2.753841283E-04 5.356420294E-04 6.619145879E-04 8.662755565E-05-5.236291708E-04 9.113610864E-04 4.623166214E-04-9.267058283E-05-2.461304954E-03 4.582812937E-04 2.086716233E-04 1.891946703E-03-1.431019838E-05 3.573586936E-04 1.402568077E-05 2.605481158E-04 5.461752787E-04 7.124052470E-04 1.218286596E-04 4.639414801E-04-3.025055801E-04 1.654545076E-04-1.905381215E-04 5.603428022E-04 1.033805046E-04-3.309854071E-04 -1.368445744E-04 3.021285024E-04-3.726128000E-05 2.600459041E-04-1.893808837E-05 -2.095875016E-05 7.646341732E-04 2.343886664E-04-4.386751247E-04 7.614135953E-05 -6.585459800E-04-2.626579898E-05-2.497493165E-04 4.466133391E-04-2.348463015E-05 -4.903348675E-04-4.447510420E-05 3.703560628E-04-1.165600102E-04-3.081926573E-04 3.436297335E-04 4.281447823E-05-3.757969112E-05-4.505608337E-04 2.878402788E-05 -4.511752550E-04-2.591165762E-04-2.306221084E-05 -2.569725534E+00-5.190645365E-01 8.864620605E-02 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.100723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.9 SECONDS, CPU UTILIZATION IS 74.50% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 13.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.9 SECONDS, CPU UTILIZATION IS 74.50% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777064104 -146.8777064104 0.002899324 0.001221195 0 0 2 1 -146.8777300751 -0.0000236647 0.001883769 0.000328733 0 0 3 2 -146.8777351265 -0.0000050513 0.000283238 0.000081801 0 0 4 3 -146.8777353140 -0.0000001875 0.000290094 0.000037839 0 0 5 4 -146.8777353872 -0.0000000732 0.000064874 0.000017652 0 0 6 5 -146.8777353942 -0.0000000070 0.000065343 0.000012541 0 0 7 6 -146.8777353981 -0.0000000040 0.000030254 0.000005876 0 0 8 7 -146.8777353991 -0.0000000010 0.000045715 0.000002931 0 0 9 8 -146.8777353999 -0.0000000008 0.000016931 0.000001797 0 0 10 9 -146.8777354000 -0.0000000001 0.000006178 0.000000755 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-PM6 ENERGY IS -146.8777354000 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.36247 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 13.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.0 SECONDS, CPU UTILIZATION IS 74.65% STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.0 SECONDS, CPU UTILIZATION IS 74.63% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000597330 -0.000390404 0.001093865 2 C -0.000637576 0.000216331 -0.003072214 3 C -0.000014754 -0.000539314 0.001118465 4 C -0.000121257 -0.000436978 0.000318471 5 C 0.000258119 -0.000721613 -0.000733611 6 C 0.000220883 0.000205715 0.000828862 7 C 0.000001921 0.000123049 0.000142335 8 C 0.000449068 0.000672562 -0.001511762 9 C 0.000140450 0.000024776 0.001898700 10 C -0.000117211 0.000539253 -0.001189237 11 O 0.000063352 -0.000061893 -0.000324471 12 C -0.000042848 -0.000193541 -0.000302587 13 O 0.000094408 0.000560135 -0.000234355 14 C -0.000280583 0.000536714 0.000663083 15 C 0.000087799 -0.000524702 0.000911099 16 C 0.000464148 -0.000089843 -0.002461461 17 C 0.000458943 0.000205051 0.001892317 18 C -0.000014274 0.000350125 0.000014497 19 O 0.000255720 0.000516898 0.000714879 20 O 0.000108603 0.000478272 -0.000301166 21 O 0.000160144 -0.000193063 0.000560648 22 O 0.000100404 -0.000329552 -0.000136494 23 H 0.000114500 -0.000273250 0.000182869 24 H -0.000289912 -0.000156500 0.000670592 25 H 0.000186040 -0.000469550 0.000067691 26 H -0.000656999 -0.000024850 -0.000250097 27 H 0.000446264 -0.000021567 -0.000490649 28 H -0.000043077 0.000372645 -0.000117469 29 H -0.000308918 0.000335635 0.000042050 30 H -0.000035689 -0.000450802 0.000028525 31 H -0.000450336 -0.000259740 -0.000023375 $VIB IVIB= 2 IATOM= 2 ICOORD= 3 E= -146.8777354000 -5.973296951E-04-3.904044277E-04 1.093865247E-03-6.375764996E-04 2.163313869E-04 -3.072213974E-03-1.475397704E-05-5.393141361E-04 1.118465491E-03-1.212566027E-04 -4.369778138E-04 3.184713600E-04 2.581194943E-04-7.216132368E-04-7.336112466E-04 2.208826972E-04 2.057151274E-04 8.288615986E-04 1.920528726E-06 1.230491536E-04 1.423350403E-04 4.490681983E-04 6.725616050E-04-1.511762023E-03 1.404500986E-04 2.477586855E-05 1.898699962E-03-1.172114862E-04 5.392526555E-04-1.189237351E-03 6.335176025E-05-6.189257957E-05-3.244714870E-04-4.284832208E-05-1.935405920E-04 -3.025869998E-04 9.440838648E-05 5.601347432E-04-2.343545139E-04-2.805829473E-04 5.367137332E-04 6.630827181E-04 8.779852616E-05-5.247021186E-04 9.110988812E-04 4.641482217E-04-8.984274310E-05-2.461460540E-03 4.589430483E-04 2.050513037E-04 1.892317105E-03-1.427432811E-05 3.501252630E-04 1.449724714E-05 2.557201609E-04 5.168984108E-04 7.148785054E-04 1.086029281E-04 4.782718045E-04-3.011660163E-04 1.601437124E-04-1.930627876E-04 5.606480341E-04 1.004036805E-04-3.295523205E-04 -1.364936659E-04 1.144996136E-04-2.732497560E-04 1.828687368E-04-2.899122088E-04 -1.564998087E-04 6.705923209E-04 1.860402502E-04-4.695502662E-04 6.769060011E-05 -6.569990246E-04-2.484968877E-05-2.500968889E-04 4.462639272E-04-2.156723291E-05 -4.906489703E-04-4.307735490E-05 3.726453912E-04-1.174691520E-04-3.089179900E-04 3.356352182E-04 4.205005713E-05-3.568869163E-05-4.508020669E-04 2.852464222E-05 -4.503361050E-04-2.597400894E-04-2.337471848E-05 -2.572832062E+00-5.101543664E-01 7.636459141E-02 1 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.529853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 13.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.0 SECONDS, CPU UTILIZATION IS 74.69% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 13.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.0 SECONDS, CPU UTILIZATION IS 74.69% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777096515 -146.8777096515 0.001805656 0.000580125 0 0 2 1 -146.8777218051 -0.0000121536 0.001117318 0.000153220 0 0 3 2 -146.8777240121 -0.0000022070 0.000725813 0.000082481 0 0 4 3 -146.8777242979 -0.0000002857 0.002791042 0.000064974 0 0 5 4 -146.8777249097 -0.0000006119 0.001590988 0.000035794 0 0 6 5 -146.8777251375 -0.0000002278 0.001835997 0.000038673 0 0 7 6 -146.8777253405 -0.0000002030 0.000501708 0.000041420 0 0 8 7 -146.8777253986 -0.0000000580 0.000286164 0.000029815 0 0 9 8 -146.8777254234 -0.0000000248 0.000228430 0.000015848 0 0 10 9 -146.8777254351 -0.0000000117 0.000186534 0.000007100 0 0 11 10 -146.8777254418 -0.0000000066 0.000072613 0.000004972 0 0 12 11 -146.8777254437 -0.0000000020 0.000021509 0.000002484 0 0 13 12 -146.8777254441 -0.0000000004 0.000009683 0.000000957 0 0 14 13 -146.8777254443 -0.0000000001 0.000008643 0.000000547 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-PM6 ENERGY IS -146.8777254443 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35622 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.484 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 13.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.1 SECONDS, CPU UTILIZATION IS 74.77% STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.1 SECONDS, CPU UTILIZATION IS 74.78% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000236914 -0.000988998 0.000545044 2 C -0.000539199 0.000600860 -0.001455044 3 C -0.006487919 0.000652865 0.000573910 4 C 0.002700808 -0.002233023 0.000239579 5 C 0.001220173 -0.000457394 -0.000771558 6 C 0.000490499 -0.000216414 0.000867909 7 C 0.000026641 0.000605870 -0.000529827 8 C 0.000379433 0.000735354 -0.001505883 9 C 0.000162147 0.000041985 0.001898422 10 C -0.000098859 0.000507554 -0.001180496 11 O 0.000001269 -0.000075938 -0.000300717 12 C -0.000035377 -0.000186172 -0.000303195 13 O 0.000119515 0.000332564 -0.000178844 14 C -0.000284729 0.000537114 0.000661959 15 C 0.000089111 -0.000522621 0.000911281 16 C 0.000462504 -0.000091348 -0.002461113 17 C 0.000460219 0.000205228 0.001891850 18 C -0.000015590 0.000346980 0.000014030 19 O 0.000269731 0.000503997 0.000712602 20 O 0.000104777 0.000491812 -0.000301768 21 O 0.000161269 -0.000192216 0.000560275 22 O 0.000099709 -0.000329232 -0.000136840 23 H 0.002088813 0.000416957 0.000216588 24 H -0.000271343 -0.000148482 0.000763759 25 H 0.000184321 -0.000482629 0.000076232 26 H -0.000656798 -0.000024713 -0.000249767 27 H 0.000446415 -0.000021734 -0.000490322 28 H -0.000040775 0.000372637 -0.000116572 29 H -0.000313649 0.000329842 0.000042784 30 H -0.000035901 -0.000450732 0.000028786 31 H -0.000450302 -0.000259974 -0.000023063 $VIB IVIB= 2 IATOM= 3 ICOORD= 1 E= -146.8777254443 -2.369142403E-04-9.889983190E-04 5.450435587E-04-5.391991583E-04 6.008602355E-04 -1.455043983E-03-6.487918697E-03 6.528649151E-04 5.739099791E-04 2.700808446E-03 -2.233022868E-03 2.395789874E-04 1.220173078E-03-4.573944711E-04-7.715579202E-04 4.904994110E-04-2.164138002E-04 8.679085400E-04 2.664111254E-05 6.058699861E-04 -5.298267279E-04 3.794333945E-04 7.353541851E-04-1.505882862E-03 1.621466483E-04 4.198493748E-05 1.898421529E-03-9.885868521E-05 5.075540307E-04-1.180496295E-03 1.269436517E-06-7.593754853E-05-3.007174018E-04-3.537658748E-05-1.861716602E-04 -3.031949506E-04 1.195150248E-04 3.325643150E-04-1.788443182E-04-2.847294537E-04 5.371137577E-04 6.619588537E-04 8.911113117E-05-5.226214059E-04 9.112814674E-04 4.625036480E-04-9.134751993E-05-2.461112732E-03 4.602190771E-04 2.052278939E-04 1.891849649E-03-1.559032528E-05 3.469795731E-04 1.402971428E-05 2.697307027E-04 5.039970962E-04 7.126023500E-04 1.047768460E-04 4.918123200E-04-3.017678844E-04 1.612693030E-04-1.922155773E-04 5.602750684E-04 9.970914417E-05-3.292323899E-04 -1.368400328E-04 2.088813481E-03 4.169572298E-04 2.165884029E-04-2.713433519E-04 -1.484823715E-04 7.637593806E-04 1.843211915E-04-4.826285659E-04 7.623201065E-05 -6.567982711E-04-2.471288035E-05-2.497674717E-04 4.464146026E-04-2.173443290E-05 -4.903219350E-04-4.077497988E-05 3.726370054E-04-1.165719758E-04-3.136491516E-04 3.298422062E-04 4.278411698E-05-3.590125368E-05-4.507315767E-04 2.878587398E-05 -4.503015241E-04-2.599742997E-04-2.306299239E-05 -2.559721000E+00-5.125704296E-01 8.878974930E-02 1 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.995780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.1 SECONDS, CPU UTILIZATION IS 74.79% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 13.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.1 SECONDS, CPU UTILIZATION IS 74.79% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777037570 -146.8777037570 0.001708466 0.000405312 0 0 2 1 -146.8777184078 -0.0000146508 0.001403733 0.000233107 0 0 3 2 -146.8777211497 -0.0000027419 0.000428258 0.000118690 0 0 4 3 -146.8777213559 -0.0000002062 0.000788396 0.000075242 0 0 5 4 -146.8777215319 -0.0000001760 0.000233984 0.000018041 0 0 6 5 -146.8777215628 -0.0000000309 0.000378218 0.000015278 0 0 7 6 -146.8777215904 -0.0000000276 0.000165070 0.000011387 0 0 8 7 -146.8777215972 -0.0000000069 0.000147671 0.000007041 0 0 9 8 -146.8777216014 -0.0000000041 0.000102856 0.000005379 0 0 10 9 -146.8777216035 -0.0000000021 0.000117852 0.000004009 0 0 11 10 -146.8777216054 -0.0000000019 0.000094473 0.000004983 0 0 12 11 -146.8777216066 -0.0000000012 0.000057461 0.000004106 0 0 13 12 -146.8777216072 -0.0000000006 0.000021949 0.000001964 0 0 14 13 -146.8777216074 -0.0000000002 0.000006389 0.000000564 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-PM6 ENERGY IS -146.8777216074 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35381 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.477 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.13 TOTAL CPU TIME = 13.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.5 SECONDS, CPU UTILIZATION IS 74.04% STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.5 SECONDS, CPU UTILIZATION IS 74.01% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000973121 0.000301348 0.000596461 2 C -0.000320687 0.002495978 -0.001465175 3 C 0.001246271 -0.006745829 0.000278142 4 C -0.001615602 0.001312855 0.000402451 5 C 0.000080779 -0.000895992 -0.000749660 6 C 0.000252701 0.000213175 0.000884624 7 C 0.000182779 0.000438610 -0.000530848 8 C 0.000458258 0.000750779 -0.001506668 9 C 0.000127297 0.000023299 0.001898772 10 C -0.000128960 0.000541192 -0.001179551 11 O 0.000073992 -0.000082358 -0.000303152 12 C -0.000036135 -0.000192483 -0.000303263 13 O -0.000227466 0.001275376 -0.000146511 14 C -0.000281369 0.000537463 0.000661945 15 C 0.000085769 -0.000522140 0.000911289 16 C 0.000462429 -0.000091859 -0.002461076 17 C 0.000459947 0.000204210 0.001891815 18 C -0.000012943 0.000347489 0.000014023 19 O 0.000240144 0.000479616 0.000712820 20 O 0.000114709 0.000470550 -0.000302122 21 O 0.000161659 -0.000192889 0.000560248 22 O 0.000102653 -0.000331322 -0.000136849 23 H 0.000743088 0.000335795 0.000243523 24 H -0.000286959 -0.000167913 0.000759921 25 H 0.000140692 -0.000462609 0.000076911 26 H -0.000657031 -0.000024191 -0.000249754 27 H 0.000445989 -0.000021355 -0.000490315 28 H -0.000044842 0.000373209 -0.000116547 29 H -0.000307210 0.000339276 0.000042811 30 H -0.000036249 -0.000450528 0.000028792 31 H -0.000450580 -0.000258751 -0.000023058 $VIB IVIB= 2 IATOM= 3 ICOORD= 2 E= -146.8777216074 -9.731213326E-04 3.013480420E-04 5.964607698E-04-3.206869639E-04 2.495977626E-03 -1.465174771E-03 1.246270584E-03-6.745828983E-03 2.781416345E-04-1.615601696E-03 1.312854840E-03 4.024512506E-04 8.077928980E-05-8.959924551E-04-7.496602268E-04 2.527013695E-04 2.131745994E-04 8.846244305E-04 1.827791592E-04 4.386102253E-04 -5.308483707E-04 4.582576875E-04 7.507794621E-04-1.506667826E-03 1.272968089E-04 2.329857957E-05 1.898771868E-03-1.289604929E-04 5.411921245E-04-1.179551080E-03 7.399239609E-05-8.235804521E-05-3.031517422E-04-3.613480689E-05-1.924825785E-04 -3.032627841E-04-2.274661159E-04 1.275376250E-03-1.465106695E-04-2.813694691E-04 5.374630650E-04 6.619446586E-04 8.576853481E-05-5.221396825E-04 9.112887957E-04 4.624289230E-04-9.185883774E-05-2.461075507E-03 4.599466051E-04 2.042099469E-04 1.891814521E-03-1.294282303E-05 3.474889904E-04 1.402349544E-05 2.401443308E-04 4.796158651E-04 7.128202700E-04 1.147087130E-04 4.705496036E-04-3.021223267E-04 1.616593384E-04-1.928889310E-04 5.602482239E-04 1.026529084E-04-3.313219036E-04 -1.368490265E-04 7.430878809E-04 3.357946909E-04 2.435228112E-04-2.869588569E-04 -1.679130598E-04 7.599209690E-04 1.406920209E-04-4.626091927E-04 7.691139394E-05 -6.570313315E-04-2.419124454E-05-2.497541944E-04 4.459892024E-04-2.135503155E-05 -4.903147639E-04-4.484176642E-05 3.732087086E-04-1.165467356E-04-3.072104936E-04 3.392762119E-04 4.281086971E-05-3.624926399E-05-4.505277004E-04 2.879187730E-05 -4.505803404E-04-2.587511852E-04-2.305781452E-05 -2.575605215E+00-4.907431363E-01 8.875443504E-02 1 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.067188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.5 SECONDS, CPU UTILIZATION IS 74.07% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 13.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.5 SECONDS, CPU UTILIZATION IS 74.07% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777409714 -146.8777409714 0.002267266 0.000476986 0 0 2 1 -146.8777524393 -0.0000114679 0.001739786 0.000250113 0 0 3 2 -146.8777556216 -0.0000031823 0.000295759 0.000046533 0 0 4 3 -146.8777557631 -0.0000001416 0.000258115 0.000033008 0 0 5 4 -146.8777558186 -0.0000000554 0.000062379 0.000020235 0 0 6 5 -146.8777558256 -0.0000000070 0.000126620 0.000014487 0 0 7 6 -146.8777558331 -0.0000000075 0.000050355 0.000004629 0 0 8 7 -146.8777558346 -0.0000000015 0.000035076 0.000003143 0 0 9 8 -146.8777558353 -0.0000000007 0.000009795 0.000001498 0 0 10 9 -146.8777558354 -0.0000000001 0.000006258 0.000000511 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777558354 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.37529 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 13.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.6 SECONDS, CPU UTILIZATION IS 74.13% STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.6 SECONDS, CPU UTILIZATION IS 74.14% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000446591 -0.000492034 0.000392239 2 C -0.000788599 0.000389345 -0.000744860 3 C 0.000153017 -0.000654136 -0.000848244 4 C -0.000197747 -0.000387637 0.000939359 5 C 0.000230371 -0.000723219 -0.000827519 6 C 0.000240397 0.000201341 0.000898725 7 C -0.000016136 0.000127448 -0.000679003 8 C 0.000448866 0.000672524 -0.001514258 9 C 0.000140480 0.000024795 0.001900784 10 C -0.000115613 0.000539032 -0.001179180 11 O 0.000061270 -0.000064412 -0.000305468 12 C -0.000042826 -0.000193619 -0.000303451 13 O 0.000087121 0.000582991 -0.000285428 14 C -0.000280545 0.000536697 0.000661360 15 C 0.000087863 -0.000524867 0.000911471 16 C 0.000464313 -0.000089706 -0.002460755 17 C 0.000458866 0.000205022 0.001891453 18 C -0.000014347 0.000350168 0.000013617 19 O 0.000255052 0.000516852 0.000709809 20 O 0.000108132 0.000478422 -0.000303249 21 O 0.000159959 -0.000193126 0.000559885 22 O 0.000100289 -0.000329481 -0.000137298 23 H 0.000068519 -0.000289253 0.000642723 24 H -0.000299540 -0.000163979 0.000768213 25 H 0.000185833 -0.000470442 0.000103771 26 H -0.000656967 -0.000024823 -0.000249316 27 H 0.000446265 -0.000021527 -0.000490048 28 H -0.000042957 0.000372663 -0.000115965 29 H -0.000308795 0.000335544 0.000044269 30 H -0.000035631 -0.000450818 0.000029048 31 H -0.000450318 -0.000259764 -0.000022686 $VIB IVIB= 2 IATOM= 3 ICOORD= 3 E= -146.8777558354 -4.465908468E-04-4.920337450E-04 3.922387514E-04-7.885986005E-04 3.893449203E-04 -7.448595597E-04 1.530165851E-04-6.541364801E-04-8.482438406E-04-1.977472573E-04 -3.876371096E-04 9.393594121E-04 2.303709384E-04-7.232189244E-04-8.275187671E-04 2.403969603E-04 2.013414021E-04 8.987245226E-04-1.613563929E-05 1.274476159E-04 -6.790033397E-04 4.488661056E-04 6.725241720E-04-1.514258050E-03 1.404803479E-04 2.479506951E-05 1.900783501E-03-1.156130469E-04 5.390316098E-04-1.179179505E-03 6.127010865E-05-6.441215595E-05-3.054675888E-04-4.282645266E-05-1.936186704E-04 -3.034510036E-04 8.712079919E-05 5.829905200E-04-2.854283070E-04-2.805450518E-04 5.366972592E-04 6.613598410E-04 8.786287575E-05-5.248670922E-04 9.114713408E-04 4.643126202E-04-8.970609073E-05-2.460755380E-03 4.588659579E-04 2.050224979E-04 1.891453396E-03-1.434715424E-05 3.501675994E-04 1.361710031E-05 2.550517423E-04 5.168518282E-04 7.098085891E-04 1.081321545E-04 4.784217138E-04-3.032486103E-04 1.599593915E-04-1.931261618E-04 5.598846394E-04 1.002894064E-04-3.294810467E-04 -1.372976043E-04 6.851912073E-05-2.892526235E-04 6.427233198E-04-2.995397215E-04 -1.639794300E-04 7.682130970E-04 1.858331906E-04-4.704421024E-04 1.037705849E-04 -6.569673663E-04-2.482346820E-05-2.493161030E-04 4.462646689E-04-2.152692011E-05 -4.900478655E-04-4.295729524E-05 3.726627525E-04-1.159646144E-04-3.087951296E-04 3.355443455E-04 4.426931337E-05-3.563125140E-05-4.508176701E-04 2.904832073E-05 -4.503181605E-04-2.597636151E-04-2.268559117E-05 -2.572569052E+00-5.099971923E-01 1.087749556E-01 1 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.430048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 13.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.6 SECONDS, CPU UTILIZATION IS 74.14% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 13.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.6 SECONDS, CPU UTILIZATION IS 74.14% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776952413 -146.8776952413 0.002012634 0.000505622 0 0 2 1 -146.8777157766 -0.0000205352 0.002057656 0.000239745 0 0 3 2 -146.8777205742 -0.0000047976 0.001261397 0.000150433 0 0 4 3 -146.8777214276 -0.0000008534 0.003441227 0.000106857 0 0 5 4 -146.8777227008 -0.0000012732 0.001987894 0.000048768 0 0 6 5 -146.8777231723 -0.0000004715 0.002576893 0.000067783 0 0 7 6 -146.8777236379 -0.0000004656 0.001091231 0.000070414 0 0 8 7 -146.8777238098 -0.0000001719 0.000504614 0.000048089 0 0 9 8 -146.8777238836 -0.0000000739 0.000354514 0.000023007 0 0 10 9 -146.8777239149 -0.0000000313 0.000296804 0.000013543 0 0 11 10 -146.8777239335 -0.0000000186 0.000151207 0.000008591 0 0 12 11 -146.8777239403 -0.0000000068 0.000055804 0.000003849 0 0 13 12 -146.8777239421 -0.0000000018 0.000021847 0.000001916 0 0 14 13 -146.8777239425 -0.0000000005 0.000014212 0.000001118 0 0 15 14 -146.8777239427 -0.0000000002 0.000010162 0.000000620 0 0 ----------------- DENSITY 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777239427 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.35528 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.470 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 13.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.7 SECONDS, CPU UTILIZATION IS 74.33% STEP CPU TIME = 0.00 TOTAL CPU TIME = 13.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.7 SECONDS, CPU UTILIZATION IS 74.29% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000706481 -0.000360568 0.000574726 2 C -0.000281531 0.000102225 -0.001486646 3 C 0.002910071 -0.002071726 0.000296125 4 C -0.006749545 0.000362873 0.000489181 5 C 0.002091276 -0.000580770 -0.000781907 6 C 0.000063893 0.001178924 0.000911830 7 C 0.000135822 -0.000095734 -0.000541341 8 C 0.000978676 0.000544037 -0.001515274 9 C 0.000135404 -0.000008418 0.001900062 10 C -0.000126678 0.000574723 -0.001178584 11 O 0.000107995 -0.000072259 -0.000306784 12 C -0.000053707 -0.000205787 -0.000303347 13 O 0.000724923 0.000245860 -0.000189868 14 C -0.000274917 0.000535722 0.000661964 15 C 0.000085933 -0.000525613 0.000911303 16 C 0.000464674 -0.000090114 -0.002461181 17 C 0.000457512 0.000206044 0.001891893 18 C -0.000013023 0.000355141 0.000014025 19 O 0.000239547 0.000580199 0.000712912 20 O 0.000118712 0.000461647 -0.000302365 21 O 0.000161649 -0.000192776 0.000560292 22 O 0.000102576 -0.000330871 -0.000136831 23 H 0.000505769 -0.000453787 0.000245189 24 H -0.000297063 -0.000184032 0.000756396 25 H 0.000264373 0.000064404 0.000086348 26 H -0.000657564 -0.000024878 -0.000249758 27 H 0.000446139 -0.000021966 -0.000490329 28 H -0.000045812 0.000372328 -0.000116570 29 H -0.000301490 0.000344828 0.000042825 30 H -0.000036425 -0.000450676 0.000028779 31 H -0.000450710 -0.000258980 -0.000023066 $VIB IVIB= 2 IATOM= 4 ICOORD= 1 E= -146.8777239427 -7.064805313E-04-3.605684600E-04 5.747256419E-04-2.815308426E-04 1.022253182E-04 -1.486645775E-03 2.910071443E-03-2.071725510E-03 2.961252631E-04-6.749545174E-03 3.628729877E-04 4.891814781E-04 2.091275899E-03-5.807695075E-04-7.819071893E-04 6.389334233E-05 1.178924493E-03 9.118301266E-04 1.358218723E-04-9.573439921E-05 -5.413405228E-04 9.786762132E-04 5.440373269E-04-1.515274462E-03 1.354040924E-04 -8.417648413E-06 1.900061715E-03-1.266778506E-04 5.747229717E-04-1.178584080E-03 1.079947607E-04-7.225934691E-05-3.067841596E-04-5.370667600E-05-2.057872272E-04 -3.033469162E-04 7.249228766E-04 2.458595926E-04-1.898682024E-04-2.749170339E-04 5.357218892E-04 6.619644656E-04 8.593328061E-05-5.256131180E-04 9.113034045E-04 4.646735164E-04-9.011416563E-05-2.461180602E-03 4.575123877E-04 2.060438816E-04 1.891892682E-03-1.302252558E-05 3.551408405E-04 1.402490039E-05 2.395469608E-04 5.801993656E-04 7.129121308E-04 1.187118919E-04 4.616473097E-04-3.023650996E-04 1.616493931E-04-1.927764539E-04 5.602922571E-04 1.025757522E-04-3.308711169E-04 -1.368313785E-04 5.057686662E-04-4.537866588E-04 2.451887218E-04-2.970631500E-04 -1.840318827E-04 7.563961665E-04 2.643734866E-04 6.440424504E-05 8.634775187E-05 -6.575643273E-04-2.487775807E-05-2.497577085E-04 4.461390740E-04-2.196644426E-05 -4.903294947E-04-4.581182160E-05 3.723275578E-04-1.165700591E-04-3.014899912E-04 3.448276208E-04 4.282539126E-05-3.642521551E-05-4.506756878E-04 2.877910327E-05 -4.507097700E-04-2.589800155E-04-2.306555103E-05 -2.583509070E+00-5.098255761E-01 8.857457001E-02 1 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.483948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.7 SECONDS, CPU UTILIZATION IS 74.31% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 13.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.7 SECONDS, CPU UTILIZATION IS 74.31% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776898593 -146.8776898593 0.002397951 0.000599310 0 0 2 1 -146.8777146822 -0.0000248229 0.001041734 0.000152719 0 0 3 2 -146.8777174461 -0.0000027639 0.000291362 0.000056100 0 0 4 3 -146.8777175822 -0.0000001361 0.000441377 0.000033154 0 0 5 4 -146.8777176551 -0.0000000729 0.000330347 0.000020370 0 0 6 5 -146.8777176797 -0.0000000245 0.000675409 0.000012734 0 0 7 6 -146.8777177124 -0.0000000327 0.000429851 0.000012724 0 0 8 7 -146.8777177275 -0.0000000151 0.000297320 0.000012529 0 0 9 8 -146.8777177367 -0.0000000092 0.000124034 0.000009594 0 0 10 9 -146.8777177410 -0.0000000043 0.000078360 0.000005916 0 0 11 10 -146.8777177436 -0.0000000026 0.000054747 0.000003767 0 0 12 11 -146.8777177447 -0.0000000011 0.000032173 0.000002180 0 0 13 12 -146.8777177451 -0.0000000004 0.000015905 0.000001300 0 0 14 13 -146.8777177452 -0.0000000001 0.000009360 0.000000681 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777177452 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35139 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.480 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 14.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.8 SECONDS, CPU UTILIZATION IS 74.34% STEP CPU TIME = 0.01 TOTAL CPU TIME = 14.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.8 SECONDS, CPU UTILIZATION IS 74.35% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000355151 -0.000549535 0.000560992 2 C -0.001133112 0.001020317 -0.001447977 3 C -0.001820962 0.001215816 0.000466447 4 C 0.000621103 -0.007631168 0.000198734 5 C 0.001064416 0.000235841 -0.000766629 6 C 0.000688061 0.000439240 0.000879504 7 C -0.000072860 0.000177597 -0.000532614 8 C 0.000343966 0.000386988 -0.001506789 9 C 0.000156176 0.000056113 0.001899474 10 C -0.000080597 0.000514850 -0.001180079 11 O -0.000007586 -0.000026878 -0.000300727 12 C -0.000049811 -0.000191055 -0.000303193 13 O 0.000231658 0.003875232 -0.000112952 14 C -0.000280857 0.000535125 0.000661974 15 C 0.000092199 -0.000530882 0.000911259 16 C 0.000468966 -0.000084072 -0.002461085 17 C 0.000457076 0.000204712 0.001891867 18 C -0.000016416 0.000352172 0.000014048 19 O 0.000283850 0.000631228 0.000712262 20 O 0.000082425 0.000498085 -0.000302137 21 O 0.000154212 -0.000194920 0.000560239 22 O 0.000094544 -0.000325439 -0.000136814 23 H 0.000057656 -0.000358727 0.000261077 24 H -0.000300133 -0.000150830 0.000761595 25 H 0.000363808 -0.000036543 0.000079724 26 H -0.000655878 -0.000024954 -0.000249769 27 H 0.000446530 -0.000020888 -0.000490332 28 H -0.000039956 0.000372809 -0.000116608 29 H -0.000310339 0.000323173 0.000042815 30 H -0.000033596 -0.000451474 0.000028767 31 H -0.000449393 -0.000261931 -0.000023072 $VIB IVIB= 2 IATOM= 4 ICOORD= 2 E= -146.8777177452 -3.551513925E-04-5.495352566E-04 5.609924152E-04-1.133112371E-03 1.020317295E-03 -1.447977467E-03-1.820962204E-03 1.215816288E-03 4.664469397E-04 6.211034366E-04 -7.631168133E-03 1.987342031E-04 1.064416471E-03 2.358405678E-04-7.666294761E-04 6.880609794E-04 4.392403226E-04 8.795043677E-04-7.285992406E-05 1.775966476E-04 -5.326135218E-04 3.439659420E-04 3.869883879E-04-1.506789004E-03 1.561764705E-04 5.611340967E-05 1.899473720E-03-8.059711210E-05 5.148499313E-04-1.180079200E-03 -7.586415464E-06-2.687831502E-05-3.007272555E-04-4.981052209E-05-1.910550439E-04 -3.031929154E-04 2.316577625E-04 3.875231924E-03-1.129524119E-04-2.808565557E-04 5.351246287E-04 6.619738535E-04 9.219918314E-05-5.308817204E-04 9.112591004E-04 4.689660026E-04-8.407194576E-05-2.461084783E-03 4.570762565E-04 2.047120950E-04 1.891866749E-03-1.641558725E-05 3.521716908E-04 1.404830275E-05 2.838499637E-04 6.312278732E-04 7.122617044E-04 8.242548038E-05 4.980846654E-04-3.021369152E-04 1.542117131E-04-1.949204644E-04 5.602394199E-04 9.454396708E-05-3.254393958E-04 -1.368142178E-04 5.765554952E-05-3.587271237E-04 2.610766459E-04-3.001333346E-04 -1.508300776E-04 7.615951235E-04 3.638076793E-04-3.654281208E-05 7.972355746E-05 -6.558778361E-04-2.495367187E-05-2.497691022E-04 4.465301910E-04-2.088843564E-05 -4.903316082E-04-3.995580730E-05 3.728090076E-04-1.166076710E-04-3.103392823E-04 3.231725351E-04 4.281466205E-05-3.359571432E-05-4.514742210E-04 2.876719754E-05 -4.493929898E-04-2.619306528E-04-2.307241362E-05 -2.570403760E+00-5.278581752E-01 8.874701808E-02 1 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.018964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 14.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.8 SECONDS, CPU UTILIZATION IS 74.46% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.8 SECONDS, CPU UTILIZATION IS 74.46% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777306677 -146.8777306677 0.002499313 0.000990315 0 0 2 1 -146.8777497461 -0.0000190784 0.002013293 0.000255294 0 0 3 2 -146.8777545194 -0.0000047733 0.000304802 0.000099367 0 0 4 3 -146.8777547086 -0.0000001892 0.000233942 0.000047356 0 0 5 4 -146.8777547644 -0.0000000557 0.000032054 0.000005865 0 0 6 5 -146.8777547668 -0.0000000024 0.000040731 0.000003526 0 0 7 6 -146.8777547679 -0.0000000011 0.000028754 0.000001763 0 0 8 7 -146.8777547683 -0.0000000003 0.000071841 0.000001585 0 0 9 8 -146.8777547688 -0.0000000005 0.000045974 0.000001225 0 0 10 9 -146.8777547690 -0.0000000002 0.000035597 0.000000809 0 0 11 10 -146.8777547691 -0.0000000001 0.000016774 0.000000649 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777547691 AFTER 11 ITERATIONS HEAT OF FORMATION IS -186.37462 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 14.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.9 SECONDS, CPU UTILIZATION IS 74.51% STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.9 SECONDS, CPU UTILIZATION IS 74.47% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000420961 -0.000524174 0.000543685 2 C -0.000823582 0.000390664 -0.001487736 3 C -0.000134251 -0.000470862 0.000997699 4 C 0.000046334 -0.000595550 -0.001004401 5 C 0.000248011 -0.000712869 -0.000126471 6 C 0.000256617 0.000175743 0.000848986 7 C -0.000021831 0.000135556 -0.000525761 8 C 0.000439338 0.000671150 -0.001581205 9 C 0.000141698 0.000025916 0.001880588 10 C -0.000114409 0.000537077 -0.001182807 11 O 0.000056777 -0.000062116 -0.000343619 12 C -0.000042990 -0.000193254 -0.000301445 13 O 0.000089311 0.000625279 0.000182850 14 C -0.000280665 0.000536622 0.000662789 15 C 0.000088071 -0.000525096 0.000910955 16 C 0.000464551 -0.000089422 -0.002461430 17 C 0.000458799 0.000204978 0.001892199 18 C -0.000014431 0.000350173 0.000014336 19 O 0.000256702 0.000517841 0.000724562 20 O 0.000107581 0.000479307 -0.000292325 21 O 0.000159665 -0.000193234 0.000560611 22 O 0.000100044 -0.000329319 -0.000136359 23 H 0.000099479 -0.000263628 0.000190217 24 H -0.000298983 -0.000162263 0.000755746 25 H 0.000187465 -0.000479287 0.000092619 26 H -0.000656927 -0.000024842 -0.000250277 27 H 0.000446272 -0.000021475 -0.000490558 28 H -0.000042830 0.000372705 -0.000117152 29 H -0.000309050 0.000335077 0.000038641 30 H -0.000035531 -0.000450845 0.000028534 31 H -0.000450277 -0.000259853 -0.000023470 $VIB IVIB= 2 IATOM= 4 ICOORD= 3 E= -146.8777547691 -4.209607689E-04-5.241743950E-04 5.436852454E-04-8.235822880E-04 3.906635894E-04 -1.487736373E-03-1.342505061E-04-4.708615775E-04 9.976985790E-04 4.633422526E-05 -5.955496200E-04-1.004400530E-03 2.480114522E-04-7.128693544E-04-1.264713402E-04 2.566173696E-04 1.757427240E-04 8.489857350E-04-2.183052007E-05 1.355555393E-04 -5.257613598E-04 4.393383668E-04 6.711499550E-04-1.581205206E-03 1.416979778E-04 2.591629360E-05 1.880587836E-03-1.144086841E-04 5.370773647E-04-1.182807223E-03 5.677686788E-05-6.211646346E-05-3.436186048E-04-4.298966293E-05-1.932541277E-04 -3.014453102E-04 8.931093267E-05 6.252793436E-04 1.828502308E-04-2.806649405E-04 5.366222474E-04 6.627890773E-04 8.807106882E-05-5.250964432E-04 9.109548978E-04 4.645505194E-04-8.942239236E-05-2.461430211E-03 4.587989574E-04 2.049784313E-04 1.892198817E-03-1.443097494E-05 3.501729281E-04 1.433640789E-05 2.567024860E-04 5.178408026E-04 7.245619780E-04 1.075812041E-04 4.793073708E-04-2.923252029E-04 1.596650561E-04-1.932335160E-04 5.606110120E-04 1.000435473E-04-3.293194989E-04 -1.363585681E-04 9.947928486E-05-2.636275201E-04 1.902165355E-04-2.989828890E-04 -1.622630776E-04 7.557463079E-04 1.874652220E-04-4.792865816E-04 9.261910793E-05 -6.569268249E-04-2.484170077E-05-2.502765671E-04 4.462724207E-04-2.147459470E-05 -4.905584203E-04-4.283039212E-05 3.727054084E-04-1.171522693E-04-3.090498006E-04 3.350767690E-04 3.864115000E-05-3.553142077E-05-4.508453043E-04 2.853397295E-05 -4.502772862E-04-2.598525993E-04-2.346970468E-05 -2.572970243E+00-5.101189280E-01 7.082538316E-02 1 ATOM 5 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.882780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 14.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.9 SECONDS, CPU UTILIZATION IS 74.54% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 18.9 SECONDS, CPU UTILIZATION IS 74.54% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777092589 -146.8777092589 0.001576051 0.000439508 0 0 2 1 -146.8777255274 -0.0000162685 0.001546817 0.000140326 0 0 3 2 -146.8777288041 -0.0000032767 0.000697823 0.000111779 0 0 4 3 -146.8777291886 -0.0000003845 0.001824078 0.000089162 0 0 5 4 -146.8777297794 -0.0000005908 0.001149494 0.000049697 0 0 6 5 -146.8777300126 -0.0000002332 0.001986918 0.000058962 0 0 7 6 -146.8777303022 -0.0000002897 0.000962306 0.000045308 0 0 8 7 -146.8777304088 -0.0000001066 0.000372788 0.000020975 0 0 9 8 -146.8777304474 -0.0000000386 0.000112131 0.000007538 0 0 10 9 -146.8777304570 -0.0000000096 0.000086918 0.000005667 0 0 11 10 -146.8777304609 -0.0000000039 0.000053246 0.000004230 0 0 12 11 -146.8777304623 -0.0000000014 0.000036247 0.000002120 0 0 13 12 -146.8777304627 -0.0000000004 0.000013473 0.000000917 0 0 14 13 -146.8777304629 -0.0000000001 0.000009330 0.000000713 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-PM6 ENERGY IS -146.8777304629 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35937 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.485 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.13 TOTAL CPU TIME = 14.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.3 SECONDS, CPU UTILIZATION IS 73.74% STEP CPU TIME = 0.02 TOTAL CPU TIME = 14.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.3 SECONDS, CPU UTILIZATION IS 73.81% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000275463 -0.000540895 0.000558647 2 C -0.001180493 0.000134274 -0.001464885 3 C 0.000942817 -0.000720546 0.000366504 4 C 0.001757201 0.000380851 0.000326074 5 C -0.005785117 -0.000415918 -0.000686375 6 C 0.001330499 -0.000264209 0.000858735 7 C -0.000239244 0.000218128 -0.000533189 8 C 0.002170961 -0.000027330 -0.001516914 9 C 0.000634593 -0.000014192 0.001896941 10 C -0.000048895 0.000504536 -0.001180868 11 O 0.000061895 0.000250547 -0.000295138 12 C -0.000026373 -0.000164345 -0.000303214 13 O 0.000281765 0.001048537 -0.000167203 14 C -0.000293728 0.000538805 0.000661944 15 C 0.000090487 -0.000518780 0.000911262 16 C 0.000458874 -0.000093764 -0.002461109 17 C 0.000463323 0.000204767 0.001891857 18 C -0.000016546 0.000340804 0.000014076 19 O 0.000338460 0.000059516 0.000710400 20 O 0.000119558 0.000550049 -0.000300145 21 O 0.000162622 -0.000190886 0.000560315 22 O 0.000097893 -0.000328136 -0.000136805 23 H 0.000152379 -0.000256305 0.000257794 24 H -0.000275571 -0.000139984 0.000764549 25 H 0.000146689 -0.000485601 0.000075458 26 H -0.000656699 -0.000025968 -0.000249826 27 H 0.000446803 -0.000022057 -0.000490342 28 H -0.000036297 0.000372009 -0.000116643 29 H -0.000336294 0.000317637 0.000042419 30 H -0.000035912 -0.000450687 0.000028769 31 H -0.000450188 -0.000260856 -0.000023087 $VIB IVIB= 2 IATOM= 5 ICOORD= 1 E= -146.8777304629 -2.754631947E-04-5.408952946E-04 5.586468476E-04-1.180492678E-03 1.342744272E-04 -1.464884570E-03 9.428168774E-04-7.205457318E-04 3.665039552E-04 1.757201271E-03 3.808511146E-04 3.260735109E-04-5.785117219E-03-4.159184918E-04-6.863754951E-04 1.330498891E-03-2.642094402E-04 8.587351914E-04-2.392437413E-04 2.181278724E-04 -5.331893296E-04 2.170961231E-03-2.733014360E-05-1.516914399E-03 6.345930516E-04 -1.419177229E-05 1.896941474E-03-4.889520348E-05 5.045359831E-04-1.180867902E-03 6.189522436E-05 2.505467896E-04-2.951384233E-04-2.637342436E-05-1.643453212E-04 -3.032139196E-04 2.817652601E-04 1.048537449E-03-1.672027871E-04-2.937284603E-04 5.388045959E-04 6.619436048E-04 9.048742646E-05-5.187795912E-04 9.112619977E-04 4.588744185E-04-9.376390106E-05-2.461109448E-03 4.633229335E-04 2.047668607E-04 1.891857318E-03-1.654617433E-05 3.408038571E-04 1.407625542E-05 3.384604819E-04 5.951627840E-05 7.104001295E-04 1.195575533E-04 5.500493849E-04-3.001447846E-04 1.626217680E-04-1.908857392E-04 5.603145076E-04 9.789308196E-05-3.281358156E-04 -1.368053548E-04 1.523790801E-04-2.563052754E-04 2.577942731E-04-2.755711399E-04 -1.399835466E-04 7.645485399E-04 1.466892024E-04-4.856014732E-04 7.545767013E-05 -6.566990779E-04-2.596824708E-05-2.498257813E-04 4.468034681E-04-2.205748682E-05 -4.903415354E-04-3.629697112E-05 3.720086534E-04-1.166427471E-04-3.362938898E-04 3.176369174E-04 4.241903111E-05-3.591196182E-05-4.506868038E-04 2.876875709E-05 -4.501880856E-04-2.608561087E-04-2.308658725E-05 -2.561724829E+00-5.134400327E-01 8.870968325E-02 1 ATOM 5 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.445819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.3 SECONDS, CPU UTILIZATION IS 73.77% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.3 SECONDS, CPU UTILIZATION IS 73.73% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776957787 -146.8776957787 0.001684196 0.000446690 0 0 2 1 -146.8777121849 -0.0000164062 0.001751157 0.000214635 0 0 3 2 -146.8777157415 -0.0000035567 0.000870522 0.000105476 0 0 4 3 -146.8777162940 -0.0000005524 0.002163635 0.000086989 0 0 5 4 -146.8777171106 -0.0000008166 0.000866656 0.000064970 0 0 6 5 -146.8777173634 -0.0000002528 0.001378277 0.000054568 0 0 7 6 -146.8777176257 -0.0000002623 0.000888172 0.000050750 0 0 8 7 -146.8777177374 -0.0000001117 0.000693397 0.000029989 0 0 9 8 -146.8777178002 -0.0000000628 0.000397567 0.000023124 0 0 10 9 -146.8777178277 -0.0000000275 0.000288085 0.000015668 0 0 11 10 -146.8777178425 -0.0000000148 0.000144792 0.000008225 0 0 12 11 -146.8777178479 -0.0000000054 0.000051332 0.000003592 0 0 13 12 -146.8777178495 -0.0000000015 0.000018592 0.000002387 0 0 14 13 -146.8777178498 -0.0000000004 0.000010064 0.000001474 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777178498 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35146 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.485 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 14.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.4 SECONDS, CPU UTILIZATION IS 73.85% STEP CPU TIME = 0.01 TOTAL CPU TIME = 14.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.4 SECONDS, CPU UTILIZATION IS 73.87% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000338224 -0.000486961 0.000561897 2 C -0.001119454 0.000093585 -0.001469129 3 C 0.000228989 -0.000715904 0.000388683 4 C 0.000015620 0.000498099 0.000343334 5 C 0.000618071 -0.007308779 -0.000816990 6 C 0.001131814 0.002637059 0.000893041 7 C -0.000741301 0.001128307 -0.000498746 8 C -0.000549817 0.001766829 -0.001501580 9 C 0.000112739 0.000032154 0.001899000 10 C -0.000085499 0.000455442 -0.001180990 11 O 0.000276629 0.000298524 -0.000297749 12 C -0.000028093 -0.000175073 -0.000303195 13 O 0.000563053 0.001006537 -0.000174069 14 C -0.000288941 0.000539083 0.000661988 15 C 0.000088460 -0.000521728 0.000911246 16 C 0.000463049 -0.000090025 -0.002460938 17 C 0.000461088 0.000203344 0.001891798 18 C -0.000014138 0.000342771 0.000014047 19 O -0.000148226 0.001171961 0.000716019 20 O 0.000156357 0.000450568 -0.000301545 21 O 0.000157557 -0.000194120 0.000560212 22 O 0.000099702 -0.000328869 -0.000136837 23 H 0.000133444 -0.000228371 0.000260989 24 H -0.000310329 -0.000129328 0.000768555 25 H 0.000145289 -0.000413038 0.000078933 26 H -0.000657374 -0.000026261 -0.000249779 27 H 0.000446410 -0.000021107 -0.000490334 28 H -0.000041100 0.000372641 -0.000116613 29 H -0.000291124 0.000353839 0.000043046 30 H -0.000034586 -0.000451008 0.000028781 31 H -0.000450065 -0.000260173 -0.000023072 $VIB IVIB= 2 IATOM= 5 ICOORD= 2 E= -146.8777178498 -3.382237682E-04-4.869612140E-04 5.618969842E-04-1.119453503E-03 9.358547981E-05 -1.469129486E-03 2.289885984E-04-7.159040111E-04 3.886826058E-04 1.562048505E-05 4.980988640E-04 3.433340387E-04 6.180712500E-04-7.308779155E-03-8.169903017E-04 1.131814478E-03 2.637059349E-03 8.930408035E-04-7.413008606E-04 1.128307480E-03 -4.987463737E-04-5.498173625E-04 1.766828680E-03-1.501580003E-03 1.127391550E-04 3.215424536E-05 1.898999636E-03-8.549876700E-05 4.554421262E-04-1.180989776E-03 2.766285687E-04 2.985243804E-04-2.977491761E-04-2.809322404E-05-1.750734711E-04 -3.031953088E-04 5.630528819E-04 1.006536608E-03-1.740687667E-04-2.889414676E-04 5.390828754E-04 6.619879402E-04 8.846014277E-05-5.217277645E-04 9.112459234E-04 4.630494419E-04-9.002505812E-05-2.460938129E-03 4.610881523E-04 2.033438208E-04 1.891797656E-03-1.413793259E-05 3.427714579E-04 1.404676411E-05-1.482264900E-04 1.171961403E-03 7.160186196E-04 1.563571649E-04 4.505683721E-04-3.015454836E-04 1.575567138E-04-1.941202858E-04 5.602124628E-04 9.970237140E-05-3.288685647E-04 -1.368367967E-04 1.334438927E-04-2.283711172E-04 2.609893421E-04-3.103290113E-04 -1.293284272E-04 7.685553367E-04 1.452893718E-04-4.130377479E-04 7.893338262E-05 -6.573742714E-04-2.626105820E-05-2.497787143E-04 4.464104210E-04-2.110744057E-05 -4.903344961E-04-4.110044623E-05 3.726413586E-04-1.166128450E-04-2.911244218E-04 3.538392726E-04 4.304554996E-05-3.458647712E-05-4.510076011E-04 2.878080005E-05 -4.500650858E-04-2.601728574E-04-2.307218934E-05 -2.574713709E+00-4.975281576E-01 8.862043963E-02 1 ATOM 5 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.058696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 14.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.4 SECONDS, CPU UTILIZATION IS 73.88% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.4 SECONDS, CPU UTILIZATION IS 73.88% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777276328 -146.8777276328 0.001900186 0.000351318 0 0 2 1 -146.8777405337 -0.0000129009 0.001661350 0.000150894 0 0 3 2 -146.8777440542 -0.0000035205 0.000314191 0.000042218 0 0 4 3 -146.8777442100 -0.0000001558 0.000264366 0.000020442 0 0 5 4 -146.8777442594 -0.0000000494 0.000035174 0.000005887 0 0 6 5 -146.8777442615 -0.0000000022 0.000037109 0.000003647 0 0 7 6 -146.8777442625 -0.0000000010 0.000013612 0.000001291 0 0 8 7 -146.8777442627 -0.0000000002 0.000016859 0.000001005 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777442627 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.36803 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 14.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.5 SECONDS, CPU UTILIZATION IS 73.96% STEP CPU TIME = 0.01 TOTAL CPU TIME = 14.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.5 SECONDS, CPU UTILIZATION IS 73.98% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430778 -0.000517806 0.000562616 2 C -0.000802046 0.000368401 -0.001448109 3 C -0.000047601 -0.000533954 0.000322232 4 C -0.000133388 -0.000471305 0.000964957 5 C 0.000321225 -0.000787077 -0.002013900 6 C 0.000261187 0.000238494 0.001428992 7 C -0.000035625 0.000153629 -0.000584842 8 C 0.000434427 0.000677444 -0.000835147 9 C 0.000142595 0.000025189 0.001815716 10 C -0.000114368 0.000538216 -0.001187925 11 O 0.000057427 -0.000066243 -0.000369891 12 C -0.000042548 -0.000193267 -0.000296995 13 O 0.000100233 0.000558928 -0.000218507 14 C -0.000280698 0.000536770 0.000661133 15 C 0.000087944 -0.000524810 0.000911158 16 C 0.000464263 -0.000089740 -0.002460813 17 C 0.000458882 0.000205023 0.001890914 18 C -0.000014372 0.000350051 0.000014103 19 O 0.000254269 0.000521772 0.000563131 20 O 0.000108572 0.000478964 -0.000326504 21 O 0.000159956 -0.000193098 0.000559954 22 O 0.000100231 -0.000329421 -0.000137440 23 H 0.000113219 -0.000267588 0.000208154 24 H -0.000299876 -0.000161517 0.000732738 25 H 0.000185103 -0.000468195 0.000046929 26 H -0.000656979 -0.000024869 -0.000248838 27 H 0.000446279 -0.000021532 -0.000490057 28 H -0.000042821 0.000372683 -0.000115874 29 H -0.000308775 0.000335481 0.000045563 30 H -0.000035621 -0.000450822 0.000029084 31 H -0.000450317 -0.000259802 -0.000022531 $VIB IVIB= 2 IATOM= 5 ICOORD= 3 E= -146.8777442627 -4.307780313E-04-5.178060918E-04 5.626157613E-04-8.020460356E-04 3.684009028E-04 -1.448109062E-03-4.760065945E-05-5.339540852E-04 3.222320063E-04-1.333876342E-04 -4.713047946E-04 9.649567993E-04 3.212249314E-04-7.870768390E-04-2.013900349E-03 2.611869712E-04 2.384940485E-04 1.428992333E-03-3.562509405E-05 1.536291337E-04 -5.848423197E-04 4.344273115E-04 6.774443994E-04-8.351466907E-04 1.425949121E-04 2.518896563E-05 1.815715946E-03-1.143679738E-04 5.382158583E-04-1.187925254E-03 5.742717816E-05-6.624299560E-05-3.698911336E-04-4.254814491E-05-1.932672565E-04 -2.969947950E-04 1.002330411E-04 5.589284650E-04-2.185069780E-04-2.806979399E-04 5.367703918E-04 6.611330406E-04 8.794376632E-05-5.248096665E-04 9.111584190E-04 4.642628162E-04-8.974009315E-05-2.460812746E-03 4.588818554E-04 2.050225838E-04 1.890913818E-03-1.437173495E-05 3.500505992E-04 1.410280935E-05 2.542694310E-04 5.217716073E-04 5.631306238E-04 1.085715295E-04 4.789639347E-04-3.265043706E-04 1.599559874E-04-1.930982805E-04 5.599537578E-04 1.002309064E-04-3.294211438E-04 -1.374404971E-04 1.132192437E-04-2.675876405E-04 2.081542967E-04-2.998764925E-04 -1.615168061E-04 7.327381435E-04 1.851031016E-04-4.681951551E-04 4.692945799E-05 -6.569792625E-04-2.486865318E-05-2.488379020E-04 4.462791655E-04-2.153209180E-05 -4.900573064E-04-4.282060566E-05 3.726832843E-04-1.158740677E-04-3.087751334E-04 3.354813060E-04 4.556287208E-05-3.562050846E-05-4.508222205E-04 2.908436987E-05 -4.503168980E-04-2.598016665E-04-2.253098233E-05 -2.572817509E+00-5.102049061E-01 1.052086241E-01 1 ATOM 6 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.625750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.5 SECONDS, CPU UTILIZATION IS 73.98% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 14.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.5 SECONDS, CPU UTILIZATION IS 73.99% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777029967 -146.8777029967 0.002189240 0.000681199 0 0 2 1 -146.8777260752 -0.0000230785 0.001803999 0.000187285 0 0 3 2 -146.8777301955 -0.0000041202 0.001118587 0.000142229 0 0 4 3 -146.8777310281 -0.0000008327 0.001995101 0.000099520 0 0 5 4 -146.8777318954 -0.0000008672 0.000751945 0.000056937 0 0 6 5 -146.8777321178 -0.0000002224 0.000777626 0.000040923 0 0 7 6 -146.8777322887 -0.0000001709 0.000714505 0.000029797 0 0 8 7 -146.8777323844 -0.0000000957 0.000841530 0.000026156 0 0 9 8 -146.8777324597 -0.0000000753 0.000601779 0.000016397 0 0 10 9 -146.8777324980 -0.0000000383 0.000364406 0.000012777 0 0 11 10 -146.8777325161 -0.0000000181 0.000158873 0.000008953 0 0 12 11 -146.8777325229 -0.0000000067 0.000069561 0.000004866 0 0 13 12 -146.8777325254 -0.0000000025 0.000034037 0.000002435 0 0 14 13 -146.8777325262 -0.0000000008 0.000015543 0.000001337 0 0 15 14 -146.8777325264 -0.0000000002 0.000008267 0.000000639 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-PM6 ENERGY IS -146.8777325264 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.36067 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.480 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 14.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.6 SECONDS, CPU UTILIZATION IS 74.11% STEP CPU TIME = 0.01 TOTAL CPU TIME = 14.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.6 SECONDS, CPU UTILIZATION IS 74.12% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000369229 -0.000422919 0.000564612 2 C -0.000500806 -0.000083411 -0.001489253 3 C 0.000215027 -0.000530815 0.000390652 4 C -0.000309977 -0.000009263 0.000351574 5 C 0.001333142 0.000174685 -0.000734910 6 C -0.005352585 -0.000386807 0.000971203 7 C 0.001767784 -0.000810975 -0.000599317 8 C -0.000064983 0.000494005 -0.001508357 9 C 0.000410563 0.000036897 0.001896656 10 C 0.000744311 0.000428650 -0.001191770 11 O 0.001683167 0.000728409 -0.000319224 12 C -0.000037795 -0.000198786 -0.000303313 13 O 0.000133380 0.000607128 -0.000171864 14 C -0.000284956 0.000530352 0.000662139 15 C 0.000103858 -0.000538369 0.000911293 16 C 0.000477318 -0.000078039 -0.002461268 17 C 0.000452354 0.000202430 0.001891900 18 C -0.000024036 0.000352476 0.000014104 19 O 0.000374760 0.000488742 0.000712278 20 O 0.000028809 0.000603977 -0.000300676 21 O 0.000148196 -0.000195558 0.000560277 22 O 0.000081399 -0.000319528 -0.000136828 23 H 0.000147490 -0.000245000 0.000259362 24 H -0.000289541 -0.000285170 0.000763328 25 H 0.000180912 -0.000457040 0.000075892 26 H -0.000652734 -0.000020303 -0.000249825 27 H 0.000446181 -0.000017712 -0.000490323 28 H -0.000027673 0.000380140 -0.000116578 29 H -0.000335261 0.000288006 0.000042532 30 H -0.000031529 -0.000451748 0.000028756 31 H -0.000447547 -0.000264454 -0.000023049 $VIB IVIB= 2 IATOM= 6 ICOORD= 1 E= -146.8777325264 -3.692286510E-04-4.229190964E-04 5.646123142E-04-5.008060233E-04-8.341123338E-05 -1.489253115E-03 2.150272790E-04-5.308152485E-04 3.906521194E-04-3.099773221E-04 -9.263360158E-06 3.515742970E-04 1.333142316E-03 1.746850364E-04-7.349096578E-04 -5.352584615E-03-3.868074592E-04 9.712028177E-04 1.767784277E-03-8.109748407E-04 -5.993172300E-04-6.498269458E-05 4.940053021E-04-1.508357281E-03 4.105629320E-04 3.689669897E-05 1.896656154E-03 7.443112724E-04 4.286496196E-04-1.191769696E-03 1.683166719E-03 7.284090107E-04-3.192241564E-04-3.779510455E-05-1.987859444E-04 -3.033127319E-04 1.333796294E-04 6.071283928E-04-1.718644412E-04-2.849561527E-04 5.303516296E-04 6.621385335E-04 1.038578420E-04-5.383687639E-04 9.112930128E-04 4.773184441E-04-7.803948909E-05-2.461268496E-03 4.523537077E-04 2.024304441E-04 1.891899627E-03-2.403649895E-05 3.524760319E-04 1.410360251E-05 3.747600655E-04 4.887421214E-04 7.122776412E-04 2.880929491E-05 6.039768110E-04-3.006764847E-04 1.481959470E-04-1.955578418E-04 5.602766207E-04 8.139915324E-05-3.195280572E-04 -1.368280260E-04 1.474902124E-04-2.449995710E-04 2.593621466E-04-2.895413326E-04 -2.851701103E-04 7.633283735E-04 1.809121916E-04-4.570397185E-04 7.589193208E-05 -6.527339002E-04-2.030290396E-05-2.498251796E-04 4.461807779E-04-1.771168695E-05 -4.903231432E-04-2.767325711E-05 3.801403992E-04-1.165781546E-04-3.352607998E-04 2.880058519E-04 4.253190772E-05-3.152876010E-05-4.517483056E-04 2.875575035E-05 -4.475469492E-04-2.644537189E-04-2.304905634E-05 -2.591572322E+00-5.136165473E-01 8.857666239E-02 1 ATOM 6 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.188677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 14.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.6 SECONDS, CPU UTILIZATION IS 74.13% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.6 SECONDS, CPU UTILIZATION IS 74.13% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776959902 -146.8776959902 0.002259990 0.000583321 0 0 2 1 -146.8777193449 -0.0000233547 0.002898787 0.000302587 0 0 3 2 -146.8777262120 -0.0000068671 0.001811903 0.000206833 0 0 4 3 -146.8777279110 -0.0000016991 0.003645021 0.000149646 0 0 5 4 -146.8777300196 -0.0000021086 0.001351283 0.000087963 0 0 6 5 -146.8777306208 -0.0000006012 0.001486561 0.000076456 0 0 7 6 -146.8777310889 -0.0000004681 0.001293018 0.000068821 0 0 8 7 -146.8777313413 -0.0000002523 0.001325920 0.000040149 0 0 9 8 -146.8777315193 -0.0000001781 0.000893243 0.000033052 0 0 10 9 -146.8777316084 -0.0000000890 0.000538396 0.000023519 0 0 11 10 -146.8777316513 -0.0000000429 0.000214385 0.000014171 0 0 12 11 -146.8777316663 -0.0000000150 0.000087932 0.000007780 0 0 13 12 -146.8777316709 -0.0000000046 0.000045449 0.000003419 0 0 14 13 -146.8777316722 -0.0000000013 0.000020180 0.000001954 0 0 15 14 -146.8777316726 -0.0000000004 0.000012219 0.000001088 0 0 16 15 -146.8777316728 -0.0000000001 0.000010762 0.000000778 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-PM6 ENERGY IS -146.8777316728 AFTER 16 ITERATIONS HEAT OF FORMATION IS -186.36013 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.469 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 14.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.8 SECONDS, CPU UTILIZATION IS 74.23% STEP CPU TIME = 0.01 TOTAL CPU TIME = 14.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.8 SECONDS, CPU UTILIZATION IS 74.24% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000488854 -0.000620544 0.000562558 2 C -0.000458186 0.000816062 -0.001462753 3 C -0.000422185 -0.000521857 0.000403173 4 C 0.000908085 -0.000209108 0.000316599 5 C -0.000182904 0.001870058 -0.000718338 6 C -0.000381115 -0.005511879 0.000820556 7 C -0.000610958 0.001024598 -0.000494894 8 C 0.000417461 0.001047565 -0.001493859 9 C 0.000065835 -0.000091755 0.001901351 10 C -0.000240730 0.000506067 -0.001173214 11 O 0.001463008 0.001308214 -0.000332929 12 C -0.000128685 -0.000187914 -0.000303605 13 O 0.000058937 0.000398745 -0.000174649 14 C -0.000269380 0.000521914 0.000661732 15 C 0.000083781 -0.000535255 0.000911325 16 C 0.000473132 -0.000081315 -0.002461231 17 C 0.000454012 0.000205907 0.001891887 18 C -0.000006183 0.000371418 0.000014042 19 O 0.000223136 0.000478782 0.000711676 20 O 0.000113855 0.000477885 -0.000302920 21 O 0.000157432 -0.000195955 0.000560229 22 O 0.000099458 -0.000330571 -0.000136853 23 H 0.000078060 -0.000305943 0.000263106 24 H -0.000563971 0.000069544 0.000768585 25 H 0.000214647 -0.000463456 0.000076403 26 H -0.000656012 -0.000025464 -0.000249688 27 H 0.000445481 -0.000020709 -0.000490291 28 H -0.000053666 0.000372086 -0.000116507 29 H -0.000307563 0.000342854 0.000042725 30 H -0.000035671 -0.000450712 0.000028808 31 H -0.000450257 -0.000259264 -0.000023023 $VIB IVIB= 2 IATOM= 6 ICOORD= 2 E= -146.8777316728 -4.888537372E-04-6.205436078E-04 5.625584559E-04-4.581864544E-04 8.160617523E-04 -1.462753251E-03-4.221846249E-04-5.218567974E-04 4.031730684E-04 9.080848824E-04 -2.091081307E-04 3.165988146E-04-1.829036839E-04 1.870058179E-03-7.183378172E-04 -3.811151453E-04-5.511879065E-03 8.205559790E-04-6.109583362E-04 1.024598433E-03 -4.948938217E-04 4.174606802E-04 1.047564736E-03-1.493859493E-03 6.583470756E-05 -9.175455104E-05 1.901350538E-03-2.407302839E-04 5.060668131E-04-1.173214397E-03 1.463008343E-03 1.308214471E-03-3.329291223E-04-1.286849346E-04-1.879135019E-04 -3.036054735E-04 5.893653310E-05 3.987448019E-04-1.746490029E-04-2.693804421E-04 5.219137182E-04 6.617322157E-04 8.378136545E-05-5.352546581E-04 9.113253950E-04 4.731319447E-04-8.131455511E-05-2.461231089E-03 4.540122197E-04 2.059067942E-04 1.891886544E-03-6.183147551E-06 3.714181643E-04 1.404189512E-05 2.231363680E-04 4.787817165E-04 7.116755130E-04 1.138547272E-04 4.778849432E-04-3.029195022E-04 1.574323667E-04-1.959545788E-04 5.602292776E-04 9.945837800E-05-3.305706157E-04 -1.368533738E-04 7.806033243E-05-3.059431196E-04 2.631062386E-04-5.639711443E-04 6.954367030E-05 7.685850664E-04 2.146466496E-04-4.634558886E-04 7.640343760E-05 -6.560117250E-04-2.546374601E-05-2.496884675E-04 4.454810787E-04-2.070876912E-05 -4.902910344E-04-5.366596338E-05 3.720857961E-04-1.165066333E-04-3.075631641E-04 3.428542864E-04 4.272478237E-05-3.567100603E-05-4.507123347E-04 2.880796677E-05 -4.502567835E-04-2.592643555E-04-2.302270934E-05 -2.569896868E+00-5.175086870E-01 8.873754967E-02 1 ATOM 6 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.012504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 14.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.8 SECONDS, CPU UTILIZATION IS 74.29% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 19.8 SECONDS, CPU UTILIZATION IS 74.29% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777373023 -146.8777373023 0.002121359 0.000907238 0 0 2 1 -146.8777557760 -0.0000184736 0.001756665 0.000232444 0 0 3 2 -146.8777607655 -0.0000049895 0.000327695 0.000099751 0 0 4 3 -146.8777609993 -0.0000002338 0.000256034 0.000049143 0 0 5 4 -146.8777610761 -0.0000000768 0.000043374 0.000010127 0 0 6 5 -146.8777610817 -0.0000000056 0.000059354 0.000007715 0 0 7 6 -146.8777610864 -0.0000000047 0.000033980 0.000003561 0 0 8 7 -146.8777610876 -0.0000000012 0.000049752 0.000002308 0 0 9 8 -146.8777610886 -0.0000000010 0.000032029 0.000001562 0 0 10 9 -146.8777610889 -0.0000000003 0.000036912 0.000001320 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-PM6 ENERGY IS -146.8777610889 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.37859 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 14.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 73.83% STEP CPU TIME = 0.02 TOTAL CPU TIME = 14.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 73.89% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000432073 -0.000524440 0.000563705 2 C -0.000802625 0.000394323 -0.001524761 3 C -0.000040304 -0.000539747 0.000409675 4 C -0.000080747 -0.000460857 0.000302306 5 C 0.000233438 -0.000712179 -0.000208903 6 C 0.000332316 0.000129175 -0.000286474 7 C -0.000068100 0.000168874 -0.000006215 8 C 0.000461896 0.000676647 -0.001559370 9 C 0.000136508 0.000021123 0.001890822 10 C -0.000126474 0.000545509 -0.001123305 11 O 0.000054520 -0.000072610 0.000019111 12 C -0.000043276 -0.000195057 -0.000317642 13 O 0.000094988 0.000555552 -0.000177620 14 C -0.000279666 0.000536775 0.000658162 15 C 0.000087407 -0.000524863 0.000911504 16 C 0.000464219 -0.000089801 -0.002461633 17 C 0.000458823 0.000205114 0.001892813 18 C -0.000013966 0.000350584 0.000014358 19 O 0.000252770 0.000517340 0.000697899 20 O 0.000109894 0.000475627 -0.000301800 21 O 0.000160217 -0.000193119 0.000560627 22 O 0.000100817 -0.000329769 -0.000135818 23 H 0.000113444 -0.000270239 0.000254954 24 H -0.000311817 -0.000146250 0.000672527 25 H 0.000186463 -0.000470187 0.000068389 26 H -0.000657061 -0.000024852 -0.000250768 27 H 0.000446246 -0.000021600 -0.000490655 28 H -0.000043557 0.000372507 -0.000117117 29 H -0.000308154 0.000336824 0.000040299 30 H -0.000035750 -0.000450788 0.000028498 31 H -0.000450396 -0.000259613 -0.000023568 $VIB IVIB= 2 IATOM= 6 ICOORD= 3 E= -146.8777610889 -4.320733026E-04-5.244402879E-04 5.637047882E-04-8.026245186E-04 3.943228993E-04 -1.524760861E-03-4.030431527E-05-5.397465251E-04 4.096750607E-04-8.074687527E-05 -4.608573737E-04 3.023057171E-04 2.334382770E-04-7.121793901E-04-2.089028900E-04 3.323158763E-04 1.291753822E-04-2.864743167E-04-6.809977410E-05 1.688741172E-04 -6.214637830E-06 4.618958433E-04 6.766468963E-04-1.559369904E-03 1.365084999E-04 2.112314166E-05 1.890822063E-03-1.264740112E-04 5.455088972E-04-1.123304522E-03 5.452014973E-05-7.261009631E-05 1.911145637E-05-4.327609919E-05-1.950573230E-04 -3.176422038E-04 9.498844235E-05 5.555520277E-04-1.776198265E-04-2.796664695E-04 5.367745787E-04 6.581623200E-04 8.740665094E-05-5.248626932E-04 9.115038130E-04 4.642190005E-04-8.980052512E-05-2.461632970E-03 4.588233659E-04 2.051142095E-04 1.892812547E-03-1.396550132E-05 3.505843086E-04 1.435808075E-05 2.527698614E-04 5.173398185E-04 6.978986908E-04 1.098937647E-04 4.756266681E-04-3.018002644E-04 1.602170305E-04-1.931194505E-04 5.606270005E-04 1.008165558E-04-3.297691406E-04 -1.358178457E-04 1.134436734E-04-2.702394414E-04 2.549540518E-04-3.118172723E-04 -1.462500388E-04 6.725272305E-04 1.864625195E-04-4.701869781E-04 6.838852662E-05 -6.570607095E-04-2.485237177E-05-2.507681899E-04 4.462458810E-04-2.160031499E-05 -4.906552703E-04-4.355700932E-05 3.725066214E-04-1.171170140E-04-3.081535163E-04 3.368235324E-04 4.029928025E-05-3.574984029E-05-4.507882507E-04 2.849845033E-05 -4.503961776E-04-2.596128972E-04-2.356836008E-05 -2.572633108E+00-5.098740489E-01 7.394010996E-02 1 ATOM 7 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.714152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 73.85% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 73.82% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777106377 -146.8777106377 0.001777208 0.000440036 0 0 2 1 -146.8777255237 -0.0000148860 0.001790833 0.000237560 0 0 3 2 -146.8777290287 -0.0000035050 0.000817343 0.000126743 0 0 4 3 -146.8777295119 -0.0000004832 0.001456706 0.000082684 0 0 5 4 -146.8777299712 -0.0000004593 0.000370471 0.000030120 0 0 6 5 -146.8777300423 -0.0000000711 0.000410425 0.000023885 0 0 7 6 -146.8777300927 -0.0000000504 0.000223314 0.000016125 0 0 8 7 -146.8777301123 -0.0000000196 0.000280465 0.000009680 0 0 9 8 -146.8777301279 -0.0000000156 0.000227784 0.000007832 0 0 10 9 -146.8777301365 -0.0000000086 0.000220990 0.000008684 0 0 11 10 -146.8777301424 -0.0000000059 0.000161849 0.000007905 0 0 12 11 -146.8777301457 -0.0000000033 0.000105593 0.000005407 0 0 13 12 -146.8777301474 -0.0000000017 0.000042511 0.000002356 0 0 14 13 -146.8777301479 -0.0000000006 0.000012443 0.000001099 0 0 15 14 -146.8777301481 -0.0000000001 0.000004837 0.000000768 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-PM6 ENERGY IS -146.8777301481 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.35917 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 14.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 20.2 SECONDS, CPU UTILIZATION IS 73.84% STEP CPU TIME = 0.01 TOTAL CPU TIME = 14.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 20.2 SECONDS, CPU UTILIZATION IS 73.85% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O 0.000613456 -0.000897196 0.000526949 2 C 0.000675126 0.001422792 -0.001455632 3 C 0.000017871 -0.000337287 0.000396028 4 C 0.000057250 -0.000513625 0.000332190 5 C 0.000036988 -0.001442332 -0.000773098 6 C 0.001984448 -0.000381541 0.000839684 7 C -0.005578253 0.000488433 -0.000424566 8 C 0.000629919 0.000672691 -0.001506336 9 C 0.000067010 -0.000010373 0.001899485 10 C -0.000185680 0.000689272 -0.001178473 11 O 0.000985958 -0.000168422 -0.000327563 12 C -0.000031511 -0.000219777 -0.000303523 13 O 0.000095412 0.000567997 -0.000171995 14 C -0.000271293 0.000540686 0.000661893 15 C 0.000081193 -0.000520469 0.000911341 16 C 0.000459238 -0.000095580 -0.002461125 17 C 0.000460312 0.000206524 0.001891833 18 C -0.000010445 0.000351107 0.000013972 19 O 0.000220994 0.000502037 0.000712732 20 O 0.000126554 0.000441241 -0.000302483 21 O 0.000167049 -0.000191292 0.000560275 22 O 0.000109514 -0.000334822 -0.000136858 23 H 0.000098018 -0.000269742 0.000261996 24 H 0.000060832 0.000008723 0.000764836 25 H 0.000182767 -0.000477092 0.000076276 26 H -0.000658235 -0.000024077 -0.000249723 27 H 0.000446039 -0.000023146 -0.000490305 28 H -0.000050652 0.000370899 -0.000116483 29 H -0.000300026 0.000351331 0.000042921 30 H -0.000038228 -0.000450138 0.000028806 31 H -0.000451624 -0.000256824 -0.000023051 $VIB IVIB= 2 IATOM= 7 ICOORD= 1 E= -146.8777301481 6.134557941E-04-8.971959564E-04 5.269486329E-04 6.751259429E-04 1.422792424E-03 -1.455632382E-03 1.787126694E-05-3.372874374E-04 3.960282117E-04 5.725018207E-05 -5.136252211E-04 3.321902885E-04 3.698820288E-05-1.442331793E-03-7.730977026E-04 1.984447916E-03-3.815409283E-04 8.396842484E-04-5.578252847E-03 4.884332960E-04 -4.245660760E-04 6.299186068E-04 6.726907247E-04-1.506335600E-03 6.700993458E-05 -1.037253813E-05 1.899485281E-03-1.856800063E-04 6.892722969E-04-1.178473464E-03 9.859581921E-04-1.684218841E-04-3.275626308E-04-3.151053047E-05-2.197770294E-04 -3.035233196E-04 9.541194050E-05 5.679968228E-04-1.719954896E-04-2.712933883E-04 5.406858422E-04 6.618927040E-04 8.119286880E-05-5.204691999E-04 9.113405145E-04 4.592379670E-04-9.557957481E-05-2.461124514E-03 4.603115334E-04 2.065237529E-04 1.891832508E-03-1.044517652E-05 3.511068825E-04 1.397199721E-05 2.209936286E-04 5.020371801E-04 7.127321851E-04 1.265537736E-04 4.412414944E-04-3.024830507E-04 1.670489187E-04-1.912918035E-04 5.602746143E-04 1.095139057E-04-3.348220595E-04 -1.368577818E-04 9.801810418E-05-2.697415114E-04 2.619962116E-04 6.083201438E-05 8.723378302E-06 7.648356317E-04 1.827672609E-04-4.770920583E-04 7.627550015E-05 -6.582351292E-04-2.407657758E-05-2.497232457E-04 4.460394672E-04-2.314627331E-05 -4.903051925E-04-5.065191762E-05 3.708993539E-04-1.164832964E-04-3.000260920E-04 3.513308781E-04 4.292070699E-05-3.822822460E-05-4.501381040E-04 2.880578208E-05 -4.516241099E-04-2.568243766E-04-2.305127160E-05 -2.556422372E+00-5.097013493E-01 8.867221294E-02 1 ATOM 7 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.829938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 14.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 20.2 SECONDS, CPU UTILIZATION IS 73.95% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 20.2 SECONDS, CPU UTILIZATION IS 73.95% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777188985 -146.8777188985 0.001805935 0.000594728 0 0 2 1 -146.8777304597 -0.0000115612 0.001374766 0.000159503 0 0 3 2 -146.8777329844 -0.0000025247 0.000743562 0.000101664 0 0 4 3 -146.8777333876 -0.0000004032 0.001695213 0.000077009 0 0 5 4 -146.8777339306 -0.0000005431 0.000538824 0.000041244 0 0 6 5 -146.8777340570 -0.0000001264 0.000705040 0.000025776 0 0 7 6 -146.8777341683 -0.0000001113 0.000620494 0.000025344 0 0 8 7 -146.8777342271 -0.0000000588 0.000729003 0.000021408 0 0 9 8 -146.8777342744 -0.0000000473 0.000459208 0.000013418 0 0 10 9 -146.8777342960 -0.0000000216 0.000227674 0.000008983 0 0 11 10 -146.8777343047 -0.0000000087 0.000077762 0.000005140 0 0 12 11 -146.8777343075 -0.0000000028 0.000051502 0.000003316 0 0 13 12 -146.8777343086 -0.0000000011 0.000029183 0.000002118 0 0 14 13 -146.8777343090 -0.0000000004 0.000012346 0.000001290 0 0 15 14 -146.8777343091 -0.0000000001 0.000005972 0.000000520 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-PM6 ENERGY IS -146.8777343091 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.36178 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.481 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 15.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.3 SECONDS, CPU UTILIZATION IS 73.84% STEP CPU TIME = 0.01 TOTAL CPU TIME = 15.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.3 SECONDS, CPU UTILIZATION IS 73.86% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000464286 -0.000640745 0.000564829 2 C -0.000479030 0.001014818 -0.001473227 3 C 0.000446671 -0.000226901 0.000392377 4 C -0.000350070 -0.000405057 0.000345525 5 C 0.000339675 0.000284698 -0.000727871 6 C -0.000690257 0.001096644 0.000920372 7 C 0.000404093 -0.004885127 -0.000696789 8 C 0.000305258 0.000763154 -0.001505707 9 C 0.000177549 0.000066405 0.001897421 10 C -0.000053122 0.000490217 -0.001182932 11 O -0.000204772 -0.000267320 -0.000296035 12 C -0.000022386 -0.000182742 -0.000303051 13 O 0.000109892 0.000657395 -0.000170014 14 C -0.000287646 0.000538085 0.000662053 15 C 0.000090392 -0.000522682 0.000911259 16 C 0.000462984 -0.000090602 -0.002461039 17 C 0.000460637 0.000203270 0.001891813 18 C -0.000016016 0.000342357 0.000014026 19 O 0.000266237 0.000512149 0.000712591 20 O 0.000091654 0.000502919 -0.000301438 21 O 0.000159087 -0.000193045 0.000560259 22 O 0.000097860 -0.000328326 -0.000136839 23 H 0.000125044 -0.000220841 0.000261060 24 H -0.000091211 0.002026067 0.000853695 25 H 0.000170082 -0.000477857 0.000075881 26 H -0.000655956 -0.000023504 -0.000249790 27 H 0.000446197 -0.000020787 -0.000490323 28 H -0.000039728 0.000374596 -0.000116560 29 H -0.000313977 0.000323949 0.000042747 30 H -0.000035034 -0.000450831 0.000028773 31 H -0.000449820 -0.000260353 -0.000023067 $VIB IVIB= 2 IATOM= 7 ICOORD= 2 E= -146.8777343091 -4.642864694E-04-6.407453103E-04 5.648290797E-04-4.790302972E-04 1.014818387E-03 -1.473226879E-03 4.466705604E-04-2.269007870E-04 3.923774262E-04-3.500704441E-04 -4.050569240E-04 3.455250005E-04 3.396748862E-04 2.846977893E-04-7.278705237E-04 -6.902573576E-04 1.096644399E-03 9.203723075E-04 4.040931637E-04-4.885127329E-03 -6.967892767E-04 3.052584008E-04 7.631537296E-04-1.505706650E-03 1.775487784E-04 6.640453906E-05 1.897421211E-03-5.312191800E-05 4.902173857E-04-1.182932371E-03 -2.047715732E-04-2.673200628E-04-2.960353203E-04-2.238624603E-05-1.827418648E-04 -3.030509644E-04 1.098916443E-04 6.573952420E-04-1.700143626E-04-2.876458805E-04 5.380849631E-04 6.620531050E-04 9.039246819E-05-5.226823217E-04 9.112589764E-04 4.629840072E-04-9.060214948E-05-2.461039277E-03 4.606372438E-04 2.032695296E-04 1.891813146E-03-1.601602795E-05 3.423565753E-04 1.402562671E-05 2.662372576E-04 5.121487269E-04 7.125912378E-04 9.165376515E-05 5.029189007E-04-3.014377527E-04 1.590874732E-04-1.930453032E-04 5.602587791E-04 9.786014562E-05-3.283257732E-04 -1.368391539E-04 1.250440630E-04-2.208414991E-04 2.610598690E-04-9.121068845E-05 2.026066539E-03 8.536952033E-04 1.700815849E-04-4.778569650E-04 7.588081009E-05 -6.559561314E-04-2.350404922E-05-2.497896618E-04 4.461967837E-04-2.078699313E-05 -4.903226622E-04-3.972758633E-05 3.745957822E-04-1.165603656E-04-3.139773472E-04 3.239490396E-04 4.274743117E-05-3.503419001E-05-4.508313809E-04 2.877282497E-05 -4.498200688E-04-2.603528162E-04-2.306681387E-05 -2.575190965E+00-5.008820495E-01 8.855995531E-02 1 ATOM 7 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.078045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 15.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.4 SECONDS, CPU UTILIZATION IS 73.87% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.4 SECONDS, CPU UTILIZATION IS 73.87% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777341466 -146.8777341466 0.001757524 0.000367122 0 0 2 1 -146.8777440810 -0.0000099344 0.001630458 0.000194020 0 0 3 2 -146.8777469668 -0.0000028858 0.000319053 0.000054946 0 0 4 3 -146.8777471063 -0.0000001394 0.000319306 0.000028165 0 0 5 4 -146.8777471646 -0.0000000584 0.000069120 0.000018878 0 0 6 5 -146.8777471720 -0.0000000074 0.000137658 0.000014212 0 0 7 6 -146.8777471800 -0.0000000079 0.000055417 0.000004737 0 0 8 7 -146.8777471816 -0.0000000016 0.000036774 0.000002946 0 0 9 8 -146.8777471823 -0.0000000007 0.000007149 0.000000985 0 0 10 9 -146.8777471823 -0.0000000001 0.000003992 0.000000307 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777471823 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.36986 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 15.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.4 SECONDS, CPU UTILIZATION IS 73.92% STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.4 SECONDS, CPU UTILIZATION IS 73.89% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000457346 -0.000510546 0.000403764 2 C -0.000804351 0.000355198 -0.000791563 3 C -0.000026169 -0.000535025 0.000250546 4 C -0.000107127 -0.000455559 0.000346149 5 C 0.000253479 -0.000687965 -0.000805088 6 C 0.000179131 0.000239405 0.001412318 7 C 0.000094935 -0.000037275 -0.001649550 8 C 0.000444458 0.000673662 -0.001547537 9 C 0.000142624 0.000026318 0.001897400 10 C -0.000112892 0.000535051 -0.001195326 11 O 0.000035312 -0.000063852 -0.000342764 12 C -0.000043038 -0.000193018 -0.000306850 13 O 0.000096711 0.000560414 -0.000169355 14 C -0.000280775 0.000536594 0.000661300 15 C 0.000088014 -0.000524889 0.000911757 16 C 0.000464364 -0.000089635 -0.002460692 17 C 0.000458847 0.000204991 0.001891301 18 C -0.000014439 0.000350145 0.000013459 19 O 0.000255870 0.000517909 0.000718901 20 O 0.000107788 0.000479310 -0.000299502 21 O 0.000159890 -0.000193127 0.000559879 22 O 0.000100108 -0.000329395 -0.000137178 23 H 0.000115298 -0.000268201 0.000256543 24 H -0.000288377 -0.000071231 0.001108762 25 H 0.000186087 -0.000470152 0.000078154 26 H -0.000656949 -0.000024841 -0.000249489 27 H 0.000446273 -0.000021506 -0.000489955 28 H -0.000042762 0.000372694 -0.000115292 29 H -0.000309061 0.000335172 0.000043668 30 H -0.000035606 -0.000450827 0.000029020 31 H -0.000450296 -0.000259817 -0.000022783 $VIB IVIB= 2 IATOM= 7 ICOORD= 3 E= -146.8777471823 -4.573456438E-04-5.105463805E-04 4.037644527E-04-8.043507230E-04 3.551979409E-04 -7.915629800E-04-2.616896218E-05-5.350254666E-04 2.505459614E-04-1.071269705E-04 -4.555592589E-04 3.461488935E-04 2.534792349E-04-6.879651572E-04-8.050880496E-04 1.791310141E-04 2.394045462E-04 1.412317985E-03 9.493518508E-05-3.727481325E-05 -1.649549587E-03 4.444584803E-04 6.736616105E-04-1.547536701E-03 1.426240376E-04 2.631773303E-05 1.897399893E-03-1.128921102E-04 5.350509168E-04-1.195326371E-03 3.531247159E-05-6.385204827E-05-3.427638707E-04-4.303846714E-05-1.930178571E-04 -3.068497457E-04 9.671085780E-05 5.604143395E-04-1.693550572E-04-2.807754824E-04 5.365944561E-04 6.613004878E-04 8.801375559E-05-5.248886999E-04 9.117574827E-04 4.643635434E-04-8.963526874E-05-2.460692126E-03 4.588465669E-04 2.049913685E-04 1.891301300E-03-1.443949260E-05 3.501445088E-04 1.345947740E-05 2.558696684E-04 5.179092161E-04 7.189011526E-04 1.077884959E-04 4.793098218E-04-2.995019296E-04 1.598898950E-04-1.931271422E-04 5.598788672E-04 1.001076403E-04-3.293950711E-04 -1.371777600E-04 1.152976610E-04-2.682010026E-04 2.565428152E-04-2.883772487E-04 -7.123056654E-05 1.108761725E-03 1.860872767E-04-4.701523001E-04 7.815383237E-05 -6.569488738E-04-2.484118588E-05-2.494892724E-04 4.462733574E-04-2.150629830E-05 -4.899549140E-04-4.276170732E-05 3.726936325E-04-1.152916139E-04-3.090614091E-04 3.351717609E-04 4.366846668E-05-3.560593199E-05-4.508267300E-04 2.901983365E-05 -4.502961194E-04-2.598166043E-04-2.278264996E-05 -2.572816806E+00-5.103845074E-01 1.039409821E-01 1 ATOM 8 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.628739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 15.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.5 SECONDS, CPU UTILIZATION IS 73.90% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 15.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.5 SECONDS, CPU UTILIZATION IS 73.95% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777069287 -146.8777069287 0.003070150 0.000702653 0 0 2 1 -146.8777317702 -0.0000248415 0.002154585 0.000319663 0 0 3 2 -146.8777363447 -0.0000045746 0.000596169 0.000073238 0 0 4 3 -146.8777366761 -0.0000003313 0.001002866 0.000057852 0 0 5 4 -146.8777369365 -0.0000002605 0.000341010 0.000029248 0 0 6 5 -146.8777369893 -0.0000000528 0.000444880 0.000020109 0 0 7 6 -146.8777370357 -0.0000000464 0.000214369 0.000011682 0 0 8 7 -146.8777370511 -0.0000000154 0.000263901 0.000007819 0 0 9 8 -146.8777370636 -0.0000000125 0.000227894 0.000008739 0 0 10 9 -146.8777370706 -0.0000000070 0.000230401 0.000007938 0 0 11 10 -146.8777370759 -0.0000000052 0.000155065 0.000005537 0 0 12 11 -146.8777370786 -0.0000000028 0.000073848 0.000003934 0 0 13 12 -146.8777370797 -0.0000000011 0.000017792 0.000002736 0 0 14 13 -146.8777370800 -0.0000000003 0.000006124 0.000000775 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777370800 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.36352 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.476 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 15.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.5 SECONDS, CPU UTILIZATION IS 74.01% STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.6 SECONDS, CPU UTILIZATION IS 73.98% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000461568 -0.000528338 0.000564090 2 C -0.000699090 0.000461272 -0.001468327 3 C -0.000097114 -0.000529937 0.000396313 4 C 0.000438632 -0.000562572 0.000328130 5 C 0.002018250 -0.001723490 -0.000771228 6 C -0.000278867 0.000174385 0.000899804 7 C 0.000167377 -0.000020132 -0.000539491 8 C -0.004651963 0.001197844 -0.001505709 9 C 0.001690689 0.000719739 0.001915278 10 C -0.000255996 0.000984082 -0.001173908 11 O 0.000512670 -0.000043299 -0.000311657 12 C -0.000048835 -0.000225832 -0.000304101 13 O 0.000090044 0.000529518 -0.000172076 14 C -0.000261983 0.000549954 0.000661683 15 C 0.000084444 -0.000553777 0.000911041 16 C 0.000488847 -0.000059336 -0.002459802 17 C 0.000448763 0.000192771 0.001891345 18 C -0.000000959 0.000355984 0.000013961 19 O 0.000717137 0.000265420 0.000713021 20 O 0.000813102 0.000354866 -0.000299606 21 O 0.000121538 -0.000212559 0.000559565 22 O 0.000093533 -0.000318664 -0.000136866 23 H 0.000116412 -0.000275442 0.000261038 24 H -0.000305276 -0.000187395 0.000758007 25 H 0.000199036 -0.000460755 0.000075827 26 H -0.000658501 -0.000038370 -0.000249602 27 H 0.000444674 -0.000015621 -0.000490256 28 H -0.000057388 0.000377473 -0.000116454 29 H -0.000195593 0.000312720 0.000044139 30 H -0.000023712 -0.000454643 0.000028847 31 H -0.000448303 -0.000265866 -0.000023004 $VIB IVIB= 2 IATOM= 8 ICOORD= 1 E= -146.8777370800 -4.615680033E-04-5.283383389E-04 5.640899481E-04-6.990903557E-04 4.612721112E-04 -1.468327344E-03-9.711354518E-05-5.299372145E-04 3.963134043E-04 4.386317621E-04 -5.625715874E-04 3.281301453E-04 2.018250476E-03-1.723490474E-03-7.712275416E-04 -2.788670675E-04 1.743846838E-04 8.998040500E-04 1.673770482E-04-2.013200184E-05 -5.394914095E-04-4.651963430E-03 1.197843901E-03-1.505709120E-03 1.690688732E-03 7.197394777E-04 1.915277833E-03-2.559960620E-04 9.840818231E-04-1.173908220E-03 5.126698623E-04-4.329927044E-05-3.116573239E-04-4.883490329E-05-2.258320112E-04 -3.041008119E-04 9.004383072E-05 5.295181699E-04-1.720764313E-04-2.619827852E-04 5.499544791E-04 6.616826565E-04 8.444409200E-05-5.537769156E-04 9.110413574E-04 4.888466808E-04-5.933591295E-05-2.459801962E-03 4.487630709E-04 1.927710115E-04 1.891345284E-03-9.588992194E-07 3.559841774E-04 1.396063579E-05 7.171374552E-04 2.654201765E-04 7.130212037E-04 8.131017452E-04 3.548656283E-04-2.996061448E-04 1.215382867E-04-2.125589338E-04 5.595649578E-04 9.353304749E-05-3.186639051E-04 -1.368662490E-04 1.164117575E-04-2.754415388E-04 2.610375156E-04-3.052764628E-04 -1.873947221E-04 7.580067458E-04 1.990357149E-04-4.607547068E-04 7.582717702E-05 -6.585011018E-04-3.837038051E-05-2.496018874E-04 4.446744470E-04-1.562142779E-05 -4.902555214E-04-5.738783992E-05 3.774730599E-04-1.164541802E-04-1.955928263E-04 3.127202721E-04 4.413903189E-05-2.371193316E-05-4.546433152E-04 2.884655848E-05 -4.483027935E-04-2.658663145E-04-2.300435759E-05 -2.579786972E+00-5.098165950E-01 8.869482576E-02 1 ATOM 8 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.064454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 15.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.6 SECONDS, CPU UTILIZATION IS 74.04% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.6 SECONDS, CPU UTILIZATION IS 74.04% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776800442 -146.8776800442 0.002735276 0.000798148 0 0 2 1 -146.8777123420 -0.0000322978 0.001793310 0.000210272 0 0 3 2 -146.8777167617 -0.0000044197 0.000305854 0.000037841 0 0 4 3 -146.8777169689 -0.0000002072 0.000243528 0.000027797 0 0 5 4 -146.8777170348 -0.0000000659 0.000099302 0.000018396 0 0 6 5 -146.8777170473 -0.0000000125 0.000159156 0.000012991 0 0 7 6 -146.8777170598 -0.0000000124 0.000105108 0.000005129 0 0 8 7 -146.8777170647 -0.0000000049 0.000127628 0.000004622 0 0 9 8 -146.8777170684 -0.0000000037 0.000098408 0.000004093 0 0 10 9 -146.8777170703 -0.0000000019 0.000093601 0.000002876 0 0 11 10 -146.8777170716 -0.0000000013 0.000068873 0.000001694 0 0 12 11 -146.8777170723 -0.0000000007 0.000048018 0.000001317 0 0 13 12 -146.8777170727 -0.0000000004 0.000025499 0.000001078 0 0 14 13 -146.8777170728 -0.0000000002 0.000009845 0.000000626 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-PM6 ENERGY IS -146.8777170728 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35097 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.480 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.12 TOTAL CPU TIME = 15.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.8 SECONDS, CPU UTILIZATION IS 73.76% STEP CPU TIME = 0.02 TOTAL CPU TIME = 15.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.8 SECONDS, CPU UTILIZATION IS 73.82% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000398538 -0.000509203 0.000562950 2 C -0.000903509 0.000282702 -0.001468267 3 C 0.000033770 -0.000460219 0.000394697 4 C -0.000234223 -0.000742389 0.000336309 5 C -0.000452532 0.000363859 -0.000747215 6 C 0.000067253 0.000562961 0.000888511 7 C -0.000016376 0.000218646 -0.000532836 8 C 0.000918187 -0.008911956 -0.001533430 9 C 0.000863731 0.000625411 0.001904001 10 C 0.000110453 0.001031953 -0.001177917 11 O 0.000085859 -0.000116513 -0.000300613 12 C -0.000062418 -0.000181499 -0.000304087 13 O 0.000134428 0.000674336 -0.000171696 14 C -0.000274009 0.000541537 0.000661851 15 C 0.000095480 -0.000551740 0.000911089 16 C 0.000483997 -0.000064415 -0.002460379 17 C 0.000450215 0.000197531 0.001891628 18 C -0.000008691 0.000356803 0.000014016 19 O 0.000155444 0.007688880 0.000718980 20 O -0.000035899 0.000589341 -0.000300931 21 O 0.000130014 -0.000205586 0.000559867 22 O 0.000082737 -0.000313794 -0.000136788 23 H 0.000117679 -0.000269876 0.000260887 24 H -0.000302316 -0.000151023 0.000762117 25 H 0.000163544 -0.000467002 0.000077111 26 H -0.000653270 -0.000030391 -0.000249764 27 H 0.000445974 -0.000016936 -0.000490298 28 H -0.000041723 0.000376635 -0.000116570 29 H -0.000482319 0.000205013 0.000041054 30 H -0.000025660 -0.000454170 0.000028781 31 H -0.000447280 -0.000268900 -0.000023060 $VIB IVIB= 2 IATOM= 8 ICOORD= 2 E= -146.8777170728 -3.985378318E-04-5.092027476E-04 5.629498307E-04-9.035085373E-04 2.827021025E-04 -1.468266780E-03 3.376953465E-05-4.602189646E-04 3.946973212E-04-2.342234974E-04 -7.423887846E-04 3.363094129E-04-4.525318607E-04 3.638591233E-04-7.472150337E-04 6.725281613E-05 5.629611356E-04 8.885107706E-04-1.637582424E-05 2.186461881E-04 -5.328355301E-04 9.181873420E-04-8.911956451E-03-1.533429705E-03 8.637305192E-04 6.254113477E-04 1.904000965E-03 1.104530109E-04 1.031953339E-03-1.177917248E-03 8.585940223E-05-1.165132305E-04-3.006131424E-04-6.241842748E-05-1.814989249E-04 -3.040867183E-04 1.344276228E-04 6.743364750E-04-1.716957311E-04-2.740092238E-04 5.415373584E-04 6.618507099E-04 9.547982200E-05-5.517398415E-04 9.110890094E-04 4.839970878E-04-6.441460348E-05-2.460378689E-03 4.502147759E-04 1.975310162E-04 1.891628453E-03-8.690904778E-06 3.568034689E-04 1.401607752E-05 1.554439459E-04 7.688879638E-03 7.189801142E-04-3.589909866E-05 5.893412893E-04-3.009305180E-04 1.300140728E-04-2.055863902E-04 5.598670085E-04 8.273676748E-05-3.137935837E-04 -1.367881271E-04 1.176786432E-04-2.698760677E-04 2.608869809E-04-3.023157464E-04 -1.510229496E-04 7.621173038E-04 1.635436934E-04-4.670016209E-04 7.711114868E-05 -6.532697129E-04-3.039053330E-05-2.497643120E-04 4.459742911E-04-1.693619253E-05 -4.902983722E-04-4.172310892E-05 3.766353192E-04-1.165700805E-04-4.823193932E-04 2.050125550E-04 4.105387119E-05-2.565995346E-05-4.541696322E-04 2.878103651E-05 -4.472802264E-04-2.688998380E-04-2.306002693E-05 -2.574152359E+00-5.247413767E-01 8.880691118E-02 1 ATOM 8 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.080576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.8 SECONDS, CPU UTILIZATION IS 73.79% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.8 SECONDS, CPU UTILIZATION IS 73.79% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777063463 -146.8777063463 0.003306881 0.001025395 0 0 2 1 -146.8777301505 -0.0000238041 0.002301096 0.000271534 0 0 3 2 -146.8777350805 -0.0000049300 0.000203365 0.000072954 0 0 4 3 -146.8777352499 -0.0000001694 0.000194073 0.000033760 0 0 5 4 -146.8777353119 -0.0000000620 0.000041294 0.000007339 0 0 6 5 -146.8777353158 -0.0000000038 0.000024534 0.000004807 0 0 7 6 -146.8777353168 -0.0000000010 0.000004405 0.000000669 0 0 8 7 -146.8777353168 -0.0000000001 0.000004162 0.000000464 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777353168 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.36242 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 15.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.9 SECONDS, CPU UTILIZATION IS 73.82% STEP CPU TIME = 0.02 TOTAL CPU TIME = 15.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.9 SECONDS, CPU UTILIZATION IS 73.88% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000428900 -0.000520256 0.000564687 2 C -0.000803988 0.000373705 -0.001473959 3 C -0.000028082 -0.000538820 0.000387311 4 C -0.000111488 -0.000457073 0.000262927 5 C 0.000240271 -0.000712669 -0.000081986 6 C 0.000240338 0.000209695 0.000831986 7 C -0.000016498 0.000128454 -0.000575805 8 C 0.000447877 0.000654236 -0.003050812 9 C 0.000162048 0.000043083 0.002509311 10 C -0.000115384 0.000534062 -0.001172355 11 O 0.000058289 -0.000065636 -0.000294646 12 C -0.000041680 -0.000193249 -0.000365672 13 O 0.000097272 0.000560741 -0.000158643 14 C -0.000280891 0.000536790 0.000664033 15 C 0.000087949 -0.000524801 0.000913447 16 C 0.000464238 -0.000089636 -0.002461382 17 C 0.000459000 0.000204869 0.001896937 18 C -0.000014516 0.000349748 0.000012500 19 O 0.000256491 0.000503577 0.001264171 20 O 0.000113294 0.000478310 -0.000361297 21 O 0.000159845 -0.000193176 0.000560415 22 O 0.000100189 -0.000329396 -0.000135550 23 H 0.000115198 -0.000269020 0.000262422 24 H -0.000298610 -0.000163708 0.000767924 25 H 0.000185648 -0.000470083 0.000073177 26 H -0.000656993 -0.000024900 -0.000252912 27 H 0.000446254 -0.000021511 -0.000490795 28 H -0.000042905 0.000372722 -0.000118513 29 H -0.000308383 0.000334595 0.000019282 30 H -0.000035578 -0.000450831 0.000028164 31 H -0.000450307 -0.000259824 -0.000024367 $VIB IVIB= 2 IATOM= 8 ICOORD= 3 E= -146.8777353168 -4.288997560E-04-5.202556245E-04 5.646873428E-04-8.039881627E-04 3.737050607E-04 -1.473958789E-03-2.808171511E-05-5.388199434E-04 3.873110325E-04-1.114884218E-04 -4.570730916E-04 2.629270447E-04 2.402714651E-04-7.126686060E-04-8.198593300E-05 2.403381232E-04 2.096947362E-04 8.319863725E-04-1.649797518E-05 1.284542874E-04 -5.758045643E-04 4.478773191E-04 6.542359469E-04-3.050812101E-03 1.620476860E-04 4.308300206E-05 2.509310582E-03-1.153837142E-04 5.340620551E-04-1.172355221E-03 5.828900372E-05-6.563582652E-05-2.946461712E-04-4.168042747E-05-1.932494778E-04 -3.656723355E-04 9.727225074E-05 5.607409813E-04-1.586433475E-04-2.808913668E-04 5.367902393E-04 6.640330294E-04 8.794854825E-05-5.248005550E-04 9.134468782E-04 4.642379913E-04-8.963629543E-05-2.461381673E-03 4.589995507E-04 2.048694326E-04 1.896937215E-03-1.451590005E-05 3.497479479E-04 1.249966653E-05 2.564913206E-04 5.035774662E-04 1.264171014E-03 1.132937973E-04 4.783097342E-04-3.612967577E-04 1.598449159E-04-1.931755498E-04 5.604148119E-04 1.001888226E-04-3.293955328E-04 -1.355495360E-04 1.151984749E-04-2.690202897E-04 2.624223587E-04-2.986100013E-04 -1.637080506E-04 7.679235617E-04 1.856480567E-04-4.700829285E-04 7.317685409E-05 -6.569927448E-04-2.490031653E-05-2.529120322E-04 4.462544206E-04-2.151056495E-05 -4.907950726E-04-4.290483554E-05 3.727215497E-04-1.185134893E-04-3.083825566E-04 3.345952055E-04 1.928236631E-05-3.557766375E-05-4.508307194E-04 2.816426924E-05 -4.503065054E-04-2.598242727E-04-2.436737566E-05 -2.572683318E+00-5.100713209E-01 7.213943293E-02 1 ATOM 9 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.772716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.9 SECONDS, CPU UTILIZATION IS 73.88% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.9 SECONDS, CPU UTILIZATION IS 73.88% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777044975 -146.8777044975 0.002458928 0.000647984 0 0 2 1 -146.8777274058 -0.0000229083 0.001396303 0.000162938 0 0 3 2 -146.8777308947 -0.0000034889 0.000448622 0.000053593 0 0 4 3 -146.8777311302 -0.0000002355 0.000623378 0.000037723 0 0 5 4 -146.8777312837 -0.0000001535 0.000277270 0.000017121 0 0 6 5 -146.8777313202 -0.0000000365 0.000353699 0.000010972 0 0 7 6 -146.8777313511 -0.0000000309 0.000192407 0.000013806 0 0 8 7 -146.8777313623 -0.0000000111 0.000198851 0.000011930 0 0 9 8 -146.8777313713 -0.0000000090 0.000136727 0.000007353 0 0 10 9 -146.8777313766 -0.0000000053 0.000106461 0.000004894 0 0 11 10 -146.8777313804 -0.0000000039 0.000080298 0.000003835 0 0 12 11 -146.8777313826 -0.0000000022 0.000054431 0.000002617 0 0 13 12 -146.8777313838 -0.0000000011 0.000028342 0.000001567 0 0 14 13 -146.8777313842 -0.0000000004 0.000018917 0.000001288 0 0 15 14 -146.8777313844 -0.0000000002 0.000013651 0.000000971 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-PM6 ENERGY IS -146.8777313844 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.35995 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.475 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 15.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.0 SECONDS, CPU UTILIZATION IS 73.95% STEP CPU TIME = 0.01 TOTAL CPU TIME = 15.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.0 SECONDS, CPU UTILIZATION IS 73.96% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000428891 -0.000520571 0.000563593 2 C -0.000807724 0.000371141 -0.001468987 3 C -0.000007494 -0.000552617 0.000394332 4 C -0.000109888 -0.000441914 0.000338452 5 C 0.000754652 -0.000750843 -0.000752845 6 C 0.000514250 0.000122617 0.000879965 7 C -0.000090706 0.000164584 -0.000532726 8 C 0.002045843 0.001422769 -0.001487934 9 C -0.005486654 -0.000068731 0.001883977 10 C 0.000585910 0.000960318 -0.001187423 11 O -0.000022697 -0.000399831 -0.000300890 12 C -0.000055418 0.000014627 -0.000301626 13 O 0.000093500 0.000545140 -0.000171715 14 C -0.000246151 0.000514868 0.000662570 15 C 0.000089059 -0.000503791 0.000911726 16 C 0.000443347 -0.000121894 -0.002463548 17 C 0.000463808 0.000230467 0.001892769 18 C -0.000015510 0.000374313 0.000014208 19 O 0.000418260 0.000996681 0.000715816 20 O 0.002571150 -0.000760540 -0.000302898 21 O 0.000215267 -0.000168071 0.000561383 22 O 0.000107987 -0.000352034 -0.000136848 23 H 0.000117051 -0.000268076 0.000260711 24 H -0.000296364 -0.000158512 0.000761598 25 H 0.000186834 -0.000472108 0.000075815 26 H -0.000611861 0.000025073 -0.000249807 27 H 0.000448624 -0.000027748 -0.000490389 28 H -0.000031549 0.000364071 -0.000116677 29 H -0.000339980 0.000148482 0.000041767 30 H -0.000053904 -0.000443474 0.000028702 31 H -0.000450753 -0.000244398 -0.000023069 $VIB IVIB= 2 IATOM= 9 ICOORD= 1 E= -146.8777313844 -4.288907690E-04-5.205711399E-04 5.635929787E-04-8.077239095E-04 3.711407917E-04 -1.468987432E-03-7.493568084E-06-5.526167189E-04 3.943324541E-04-1.098878829E-04 -4.419138701E-04 3.384518509E-04 7.546516806E-04-7.508428783E-04-7.528448380E-04 5.142502301E-04 1.226165432E-04 8.799650338E-04-9.070580763E-05 1.645844594E-04 -5.327260799E-04 2.045842789E-03 1.422768712E-03-1.487933700E-03-5.486653564E-03 -6.873131713E-05 1.883976884E-03 5.859104602E-04 9.603183586E-04-1.187422995E-03 -2.269683860E-05-3.998308209E-04-3.008902513E-04-5.541756507E-05 1.462676798E-05 -3.016259425E-04 9.349978452E-05 5.451402233E-04-1.717146758E-04-2.461512917E-04 5.148681234E-04 6.625697142E-04 8.905937593E-05-5.037905506E-04 9.117255072E-04 4.433465219E-04-1.218938324E-04-2.463547871E-03 4.638081278E-04 2.304670704E-04 1.892768822E-03-1.550969899E-05 3.743130646E-04 1.420764498E-05 4.182600261E-04 9.966807462E-04 7.158155786E-04 2.571149841E-03-7.605401712E-04-3.028975269E-04 2.152668345E-04-1.680714252E-04 5.613830231E-04 1.079865327E-04-3.520340582E-04 -1.368480951E-04 1.170507754E-04-2.680761538E-04 2.607111022E-04-2.963636213E-04 -1.585116665E-04 7.615977108E-04 1.868338770E-04-4.721076981E-04 7.581464342E-05 -6.118612763E-04 2.507328645E-05-2.498069630E-04 4.486242410E-04-2.774786768E-05 -4.903888297E-04-3.154869908E-05 3.640714223E-04-1.166774382E-04-3.399802492E-04 1.484824227E-04 4.176666643E-05-5.390358261E-05-4.434740291E-04 2.870190349E-05 -4.507527736E-04-2.443977944E-04-2.306888072E-05 -2.571161691E+00-5.058864702E-01 8.860255477E-02 1 ATOM 9 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.609299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.0 SECONDS, CPU UTILIZATION IS 73.96% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.0 SECONDS, CPU UTILIZATION IS 73.96% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776936700 -146.8776936700 0.001989926 0.000532263 0 0 2 1 -146.8777142681 -0.0000205981 0.001814859 0.000162473 0 0 3 2 -146.8777183129 -0.0000040449 0.001410848 0.000126373 0 0 4 3 -146.8777193546 -0.0000010417 0.004181479 0.000102638 0 0 5 4 -146.8777211789 -0.0000018243 0.002050777 0.000076292 0 0 6 5 -146.8777217518 -0.0000005729 0.001394471 0.000050436 0 0 7 6 -146.8777220520 -0.0000003001 0.000443743 0.000027893 0 0 8 7 -146.8777221479 -0.0000000959 0.000350722 0.000022913 0 0 9 8 -146.8777222078 -0.0000000599 0.000345180 0.000024544 0 0 10 9 -146.8777222486 -0.0000000407 0.000413678 0.000020102 0 0 11 10 -146.8777222839 -0.0000000353 0.000344753 0.000012914 0 0 12 11 -146.8777223061 -0.0000000222 0.000187257 0.000008817 0 0 13 12 -146.8777223159 -0.0000000099 0.000052563 0.000004019 0 0 14 13 -146.8777223188 -0.0000000029 0.000025728 0.000002805 0 0 15 14 -146.8777223197 -0.0000000008 0.000017487 0.000001362 0 0 16 15 -146.8777223199 -0.0000000003 0.000014342 0.000000758 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-PM6 ENERGY IS -146.8777223199 AFTER 16 ITERATIONS HEAT OF FORMATION IS -186.35426 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.500 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 15.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.1 SECONDS, CPU UTILIZATION IS 74.09% STEP CPU TIME = 0.01 TOTAL CPU TIME = 15.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.1 SECONDS, CPU UTILIZATION IS 74.10% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000420026 -0.000516342 0.000563370 2 C -0.000831716 0.000344200 -0.001468533 3 C -0.000008847 -0.000540404 0.000394557 4 C -0.000140239 -0.000424644 0.000339207 5 C 0.000217505 -0.000709571 -0.000753740 6 C 0.000256945 0.000080998 0.000879713 7 C -0.000051290 0.000171709 -0.000532754 8 C 0.001174542 0.001276429 -0.001490579 9 C 0.000105709 -0.007158930 0.001888007 10 C 0.000022742 0.003531448 -0.001185665 11 O -0.000348661 0.000446498 -0.000305494 12 C 0.000577891 0.000512082 -0.000302635 13 O 0.000101881 0.000563345 -0.000171790 14 C -0.000426424 0.000665977 0.000661173 15 C 0.000045372 -0.000428885 0.000910277 16 C 0.000368397 -0.000139735 -0.002456446 17 C 0.000543274 0.000161114 0.001889898 18 C 0.000021177 0.000133595 0.000013814 19 O 0.000614454 0.001382274 0.000715981 20 O -0.000624972 0.001614084 -0.000302711 21 O 0.000155048 -0.000198188 0.000559110 22 O 0.000132201 -0.000332527 -0.000136886 23 H 0.000114097 -0.000267319 0.000260872 24 H -0.000297739 -0.000155660 0.000761547 25 H 0.000184338 -0.000474131 0.000076014 26 H -0.000670163 -0.000079783 -0.000249745 27 H 0.000446119 -0.000022643 -0.000490279 28 H -0.000044811 0.000374642 -0.000116597 29 H -0.000736325 0.000907598 0.000044615 30 H -0.000026795 -0.000452747 0.000028857 31 H -0.000453686 -0.000264485 -0.000023158 $VIB IVIB= 2 IATOM= 9 ICOORD= 2 E= -146.8777223199 -4.200258417E-04-5.163419364E-04 5.633698042E-04-8.317158812E-04 3.441998694E-04 -1.468532538E-03-8.846836178E-06-5.404043385E-04 3.945569106E-04-1.402394758E-04 -4.246435650E-04 3.392073020E-04 2.175045824E-04-7.095708591E-04-7.537404458E-04 2.569452682E-04 8.099815012E-05 8.797130067E-04-5.128994976E-05 1.717086934E-04 -5.327544650E-04 1.174541958E-03 1.276429283E-03-1.490578873E-03 1.057093371E-04 -7.158929577E-03 1.888006875E-03 2.274220313E-05 3.531447700E-03-1.185664918E-03 -3.486607012E-04 4.464982127E-04-3.054939472E-04 5.778912469E-04 5.120821082E-04 -3.026348652E-04 1.018813241E-04 5.633448349E-04-1.717895556E-04-4.264240426E-04 6.659771529E-04 6.611733436E-04 4.537221317E-05-4.288849765E-04 9.102771209E-04 3.683967755E-04-1.397350251E-04-2.456445828E-03 5.432737099E-04 1.611141532E-04 1.889897557E-03 2.117683385E-05 1.335950894E-04 1.381389585E-05 6.144543779E-04 1.382273837E-03 7.159811303E-04-6.249721109E-04 1.614083922E-03-3.027114694E-04 1.550479553E-04-1.981884839E-04 5.591095434E-04 1.322008488E-04-3.325273015E-04 -1.368862295E-04 1.140974118E-04-2.673189687E-04 2.608718913E-04-2.977387666E-04 -1.556597954E-04 7.615470874E-04 1.843378874E-04-4.741313923E-04 7.601404826E-05 -6.701629689E-04-7.978264450E-05-2.497446517E-04 4.461187961E-04-2.264257010E-05 -4.902785404E-04-4.481067177E-05 3.746422733E-04-1.165969733E-04-7.363247522E-04 9.075982904E-04 4.461514490E-05-2.679451700E-05-4.527467812E-04 2.885675478E-05 -4.536862136E-04-2.644853547E-04-2.315811704E-05 -2.571562475E+00-5.099827317E-01 8.879670288E-02 1 ATOM 9 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.048735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 15.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.1 SECONDS, CPU UTILIZATION IS 74.11% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.1 SECONDS, CPU UTILIZATION IS 74.11% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777495497 -146.8777495497 0.002234606 0.000621698 0 0 2 1 -146.8777672320 -0.0000176823 0.001817183 0.000200520 0 0 3 2 -146.8777720528 -0.0000048208 0.000431254 0.000067564 0 0 4 3 -146.8777723095 -0.0000002567 0.000414630 0.000036520 0 0 5 4 -146.8777724130 -0.0000001035 0.000064771 0.000010502 0 0 6 5 -146.8777724195 -0.0000000065 0.000059262 0.000005076 0 0 7 6 -146.8777724221 -0.0000000026 0.000019731 0.000002589 0 0 8 7 -146.8777724225 -0.0000000004 0.000022870 0.000001581 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777724225 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.38570 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 15.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.2 SECONDS, CPU UTILIZATION IS 74.17% STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.2 SECONDS, CPU UTILIZATION IS 74.14% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429668 -0.000520118 0.000563330 2 C -0.000802037 0.000374414 -0.001468883 3 C -0.000028400 -0.000539014 0.000396758 4 C -0.000102641 -0.000456351 0.000319619 5 C 0.000253552 -0.000719729 -0.000837291 6 C 0.000240547 0.000198672 0.000875980 7 C -0.000016203 0.000126623 -0.000536051 8 C 0.000461700 0.000677133 -0.000897225 9 C 0.000123251 0.000017028 0.000965278 10 C -0.000115194 0.000533135 -0.000818250 11 O 0.000061217 -0.000062754 -0.000305711 12 C -0.000043525 -0.000192693 -0.000321872 13 O 0.000096538 0.000559394 -0.000173604 14 C -0.000280034 0.000536864 0.000655456 15 C 0.000087716 -0.000524963 0.000909959 16 C 0.000464226 -0.000089679 -0.002461515 17 C 0.000458864 0.000205114 0.001891433 18 C -0.000014023 0.000350577 0.000000886 19 O 0.000258714 0.000524072 0.000545464 20 O 0.000110439 0.000476467 -0.000052576 21 O 0.000160059 -0.000193095 0.000560392 22 O 0.000100391 -0.000329543 -0.000137131 23 H 0.000115193 -0.000269101 0.000262615 24 H -0.000298758 -0.000163448 0.000761033 25 H 0.000186144 -0.000470219 0.000077544 26 H -0.000656871 -0.000024802 -0.000248306 27 H 0.000446276 -0.000021546 -0.000489467 28 H -0.000042960 0.000372621 -0.000116432 29 H -0.000308515 0.000335476 0.000072121 30 H -0.000035669 -0.000450810 0.000028908 31 H -0.000450332 -0.000259726 -0.000022462 $VIB IVIB= 2 IATOM= 9 ICOORD= 3 E= -146.8777724225 -4.296684096E-04-5.201175470E-04 5.633295840E-04-8.020370181E-04 3.744143105E-04 -1.468882857E-03-2.840031303E-05-5.390136938E-04 3.967583563E-04-1.026407011E-04 -4.563505768E-04 3.196186054E-04 2.535520613E-04-7.197289566E-04-8.372911145E-04 2.405466657E-04 1.986717852E-04 8.759795470E-04-1.620265992E-05 1.266228344E-04 -5.360507426E-04 4.617004415E-04 6.771329642E-04-8.972249973E-04 1.232512016E-04 1.702769441E-05 9.652783373E-04-1.151938125E-04 5.331352025E-04-8.182495830E-04 6.121742674E-05-6.275400096E-05-3.057113631E-04-4.352500129E-05-1.926927747E-04 -3.218723772E-04 9.653849337E-05 5.593938526E-04-1.736036826E-04-2.800338411E-04 5.368641546E-04 6.554557292E-04 8.771642582E-05-5.249633967E-04 9.099592079E-04 4.642264981E-04-8.967948257E-05-2.461514873E-03 4.588639786E-04 2.051138122E-04 1.891433205E-03-1.402252039E-05 3.505771555E-04 8.857621737E-07 2.587140959E-04 5.240723520E-04 5.454636971E-04 1.104387633E-04 4.764668476E-04-5.257647929E-05 1.600591526E-04-1.930952146E-04 5.603918681E-04 1.003909368E-04-3.295430553E-04 -1.371305017E-04 1.151932028E-04-2.691014458E-04 2.626154404E-04-2.987579467E-04 -1.634483760E-04 7.610327866E-04 1.861435003E-04-4.702185345E-04 7.754358452E-05 -6.568705833E-04-2.480213022E-05-2.483057506E-04 4.462757726E-04-2.154562488E-05 -4.894670136E-04-4.296012317E-05 3.726210577E-04-1.164323349E-04-3.085146076E-04 3.354762300E-04 7.212141870E-05-3.566914517E-05-4.508095770E-04 2.890849737E-05 -4.503319340E-04-2.597258659E-04-2.246195600E-05 -2.572811133E+00-5.101370055E-01 9.235770755E-02 1 ATOM 10 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.914114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 15.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.2 SECONDS, CPU UTILIZATION IS 74.20% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.2 SECONDS, CPU UTILIZATION IS 74.20% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777053713 -146.8777053713 0.001886596 0.000694138 0 0 2 1 -146.8777265204 -0.0000211491 0.001249278 0.000149228 0 0 3 2 -146.8777295409 -0.0000030206 0.000414940 0.000065050 0 0 4 3 -146.8777297748 -0.0000002339 0.000521169 0.000045329 0 0 5 4 -146.8777299305 -0.0000001557 0.000311881 0.000022086 0 0 6 5 -146.8777299758 -0.0000000453 0.000629718 0.000017976 0 0 7 6 -146.8777300351 -0.0000000594 0.000405338 0.000015812 0 0 8 7 -146.8777300637 -0.0000000285 0.000318832 0.000016046 0 0 9 8 -146.8777300836 -0.0000000200 0.000152169 0.000012580 0 0 10 9 -146.8777300934 -0.0000000097 0.000120644 0.000008109 0 0 11 10 -146.8777300990 -0.0000000056 0.000077409 0.000004632 0 0 12 11 -146.8777301015 -0.0000000025 0.000049704 0.000002786 0 0 13 12 -146.8777301027 -0.0000000012 0.000034886 0.000002696 0 0 14 13 -146.8777301033 -0.0000000006 0.000031683 0.000002577 0 0 15 14 -146.8777301037 -0.0000000004 0.000023402 0.000001676 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-PM6 ENERGY IS -146.8777301037 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.35915 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.472 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.13 TOTAL CPU TIME = 15.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.5 SECONDS, CPU UTILIZATION IS 73.73% STEP CPU TIME = 0.01 TOTAL CPU TIME = 15.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.5 SECONDS, CPU UTILIZATION IS 73.75% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000434087 -0.000512314 0.000563954 2 C -0.000797388 0.000344342 -0.001470219 3 C -0.000012741 -0.000552622 0.000394519 4 C -0.000117144 -0.000422445 0.000338586 5 C 0.000320606 -0.000691229 -0.000753105 6 C 0.001110186 0.000073634 0.000872596 7 C -0.000084960 0.000190250 -0.000531752 8 C 0.000308164 0.000897593 -0.001506958 9 C 0.000840523 0.000165780 0.001899465 10 C -0.005487490 0.000093622 -0.001180852 11 O 0.001576467 -0.000896475 -0.000310201 12 C 0.001617776 0.000692335 -0.000293801 13 O 0.000086563 0.000547924 -0.000171629 14 C 0.000362266 0.000560867 0.000665742 15 C 0.000111383 -0.000644523 0.000911846 16 C 0.000563107 -0.000020703 -0.002462474 17 C 0.000365825 0.000218210 0.001892614 18 C 0.000043189 0.000726797 0.000015526 19 O 0.000325392 0.000575610 0.000713512 20 O 0.000066489 0.000175523 -0.000300887 21 O 0.000113543 -0.000215763 0.000560062 22 O 0.000087589 -0.000314958 -0.000136816 23 H 0.000122458 -0.000264755 0.000260619 24 H -0.000294925 -0.000165033 0.000761536 25 H 0.000190558 -0.000469182 0.000075801 26 H -0.000629558 -0.000031437 -0.000249588 27 H 0.000445265 -0.000015726 -0.000490308 28 H -0.000066569 0.000367497 -0.000116542 29 H -0.000257789 0.000305981 0.000042907 30 H -0.000026855 -0.000455459 0.000028829 31 H -0.000447845 -0.000263342 -0.000022981 $VIB IVIB= 2 IATOM= 10 ICOORD= 1 E= -146.8777301037 -4.340869801E-04-5.123142841E-04 5.639536597E-04-7.973877186E-04 3.443423064E-04 -1.470218801E-03-1.274120012E-05-5.526216542E-04 3.945189048E-04-1.171435161E-04 -4.224454429E-04 3.385861186E-04 3.206057775E-04-6.912288542E-04-7.531045456E-04 1.110186171E-03 7.363418509E-05 8.725959968E-04-8.496013388E-05 1.902502917E-04 -5.317517337E-04 3.081641353E-04 8.975928110E-04-1.506957863E-03 8.405228960E-04 1.657803618E-04 1.899465070E-03-5.487489949E-03 9.362189193E-05-1.180852296E-03 1.576467428E-03-8.964750258E-04-3.102014669E-04 1.617775577E-03 6.923354245E-04 -2.938014694E-04 8.656328586E-05 5.479240501E-04-1.716289102E-04 3.622663286E-04 5.608673500E-04 6.657420758E-04 1.113829504E-04-6.445227530E-04 9.118458401E-04 5.631074958E-04-2.070259592E-05-2.462474327E-03 3.658254254E-04 2.182104084E-04 1.892613597E-03 4.318926338E-05 7.267966534E-04 1.552637228E-05 3.253918965E-04 5.756096381E-04 7.135119130E-04 6.648900437E-05 1.755226276E-04-3.008871591E-04 1.135425174E-04-2.157631398E-04 5.600618746E-04 8.758932990E-05-3.149580751E-04 -1.368155685E-04 1.224580279E-04-2.647553861E-04 2.606187373E-04-2.949251128E-04 -1.650330079E-04 7.615356398E-04 1.905577123E-04-4.691821683E-04 7.580074620E-05 -6.295583521E-04-3.143682200E-05-2.495883455E-04 4.452654519E-04-1.572605689E-05 -4.903075972E-04-6.656906286E-05 3.674968162E-04-1.165420928E-04-2.577886467E-04 3.059813407E-04 4.290746146E-05-2.685505572E-05-4.554591148E-04 2.882945653E-05 -4.478449461E-04-2.633417761E-04-2.298128867E-05 -2.580829727E+00-5.087040268E-01 8.864841100E-02 1 ATOM 10 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.011112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 15.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.5 SECONDS, CPU UTILIZATION IS 73.76% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.5 SECONDS, CPU UTILIZATION IS 73.76% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776990033 -146.8776990033 0.002038042 0.000488642 0 0 2 1 -146.8777202834 -0.0000212800 0.001933732 0.000189595 0 0 3 2 -146.8777251949 -0.0000049115 0.001288354 0.000145728 0 0 4 3 -146.8777262644 -0.0000010695 0.003662966 0.000108743 0 0 5 4 -146.8777280121 -0.0000017477 0.002177991 0.000073735 0 0 6 5 -146.8777286389 -0.0000006268 0.002010593 0.000061139 0 0 7 6 -146.8777290643 -0.0000004255 0.000659966 0.000032614 0 0 8 7 -146.8777292002 -0.0000001358 0.000353866 0.000028833 0 0 9 8 -146.8777292713 -0.0000000711 0.000369150 0.000027816 0 0 10 9 -146.8777293212 -0.0000000499 0.000476573 0.000023092 0 0 11 10 -146.8777293666 -0.0000000454 0.000395652 0.000018139 0 0 12 11 -146.8777293946 -0.0000000280 0.000220101 0.000014839 0 0 13 12 -146.8777294073 -0.0000000127 0.000075871 0.000007305 0 0 14 13 -146.8777294118 -0.0000000044 0.000044177 0.000002963 0 0 15 14 -146.8777294132 -0.0000000015 0.000023788 0.000001937 0 0 16 15 -146.8777294136 -0.0000000004 0.000010854 0.000000906 0 0 17 16 -146.8777294137 -0.0000000001 0.000007689 0.000000421 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-PM6 ENERGY IS -146.8777294137 AFTER 17 ITERATIONS HEAT OF FORMATION IS -186.35871 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.454 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 16.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.7 SECONDS, CPU UTILIZATION IS 73.94% STEP CPU TIME = 0.02 TOTAL CPU TIME = 16.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.7 SECONDS, CPU UTILIZATION IS 74.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000425980 -0.000531610 0.000563249 2 C -0.000776596 0.000417069 -0.001468428 3 C -0.000063060 -0.000535461 0.000395747 4 C -0.000059091 -0.000483138 0.000335503 5 C 0.000218260 -0.000807387 -0.000754653 6 C 0.000127338 0.000166852 0.000893442 7 C 0.000135116 0.000075666 -0.000538912 8 C 0.000896204 0.001170182 -0.001511293 9 C 0.000557256 0.003167312 0.001890602 10 C -0.000605680 -0.006301210 -0.001184789 11 O -0.000843137 0.001298964 -0.000297086 12 C 0.000564380 0.000733159 -0.000296646 13 O 0.000096997 0.000556287 -0.000172250 14 C -0.000046534 0.000336980 0.000662837 15 C 0.000120833 -0.000652357 0.000912418 16 C 0.000599997 -0.000012371 -0.002466354 17 C 0.000320156 0.000296170 0.001894224 18 C 0.000242002 0.001023332 0.000017105 19 O 0.000273526 0.000383608 0.000715030 20 O -0.000445189 0.001181386 -0.000303014 21 O 0.000146666 -0.000196758 0.000561304 22 O 0.000060090 -0.000318997 -0.000136749 23 H 0.000110690 -0.000272730 0.000261285 24 H -0.000300885 -0.000164806 0.000759982 25 H 0.000186415 -0.000468218 0.000076229 26 H -0.000667221 -0.000010931 -0.000249898 27 H 0.000451853 -0.000018935 -0.000490320 28 H -0.000036403 0.000389054 -0.000116390 29 H -0.000347345 0.000292649 0.000042025 30 H -0.000041850 -0.000451522 0.000028753 31 H -0.000448808 -0.000262240 -0.000022955 $VIB IVIB= 2 IATOM= 10 ICOORD= 2 E= -146.8777294137 -4.259804134E-04-5.316098471E-04 5.632493757E-04-7.765959381E-04 4.170692876E-04 -1.468428210E-03-6.305950052E-05-5.354608510E-04 3.957472332E-04-5.909076971E-05 -4.831381714E-04 3.355030881E-04 2.182600305E-04-8.073871603E-04-7.546525278E-04 1.273376957E-04 1.668517885E-04 8.934420193E-04 1.351155569E-04 7.566599231E-05 -5.389120757E-04 8.962036820E-04 1.170181971E-03-1.511292693E-03 5.572562506E-04 3.167312252E-03 1.890602389E-03-6.056796690E-04-6.301209778E-03-1.184788955E-03 -8.431374235E-04 1.298963581E-03-2.970859037E-04 5.643798446E-04 7.331594004E-04 -2.966457926E-04 9.699680576E-05 5.562865509E-04-1.722503489E-04-4.653393280E-05 3.369799595E-04 6.628373503E-04 1.208331555E-04-6.523574285E-04 9.124184174E-04 5.999972737E-04-1.237148536E-05-2.466354069E-03 3.201557463E-04 2.961703545E-04 1.894224451E-03 2.420023768E-04 1.023332440E-03 1.710475165E-05 2.735255783E-04 3.836083054E-04 7.150298504E-04-4.451885302E-04 1.181385975E-03-3.030136063E-04 1.466656932E-04-1.967576216E-04 5.613039232E-04 6.008997275E-05-3.189966521E-04 -1.367492102E-04 1.106904331E-04-2.727295270E-04 2.612846037E-04-3.008847215E-04 -1.648058976E-04 7.599824185E-04 1.864147407E-04-4.682178265E-04 7.622917742E-05 -6.672214479E-04-1.093125437E-05-2.498983966E-04 4.518531228E-04-1.893508578E-05 -4.903201872E-04-3.640254481E-05 3.890535529E-04-1.163895644E-04-3.473451783E-04 2.926491189E-04 4.202480534E-05-4.185024664E-05-4.515221168E-04 2.875296501E-05 -4.488076425E-04-2.622398272E-04-2.295527935E-05 -2.573597691E+00-5.137122670E-01 8.867704992E-02 1 ATOM 10 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.061457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 16.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.7 SECONDS, CPU UTILIZATION IS 73.96% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 16.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.7 SECONDS, CPU UTILIZATION IS 73.96% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777188796 -146.8777188796 0.002301672 0.000598627 0 0 2 1 -146.8777359638 -0.0000170841 0.001875126 0.000203980 0 0 3 2 -146.8777407629 -0.0000047991 0.000462258 0.000068628 0 0 4 3 -146.8777410440 -0.0000002811 0.000442691 0.000035356 0 0 5 4 -146.8777411581 -0.0000001141 0.000062896 0.000013762 0 0 6 5 -146.8777411662 -0.0000000081 0.000057674 0.000008912 0 0 7 6 -146.8777411701 -0.0000000039 0.000016381 0.000003021 0 0 8 7 -146.8777411706 -0.0000000005 0.000014854 0.000001822 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777411706 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.36609 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 16.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.8 SECONDS, CPU UTILIZATION IS 74.05% STEP CPU TIME = 0.01 TOTAL CPU TIME = 16.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.8 SECONDS, CPU UTILIZATION IS 74.06% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429736 -0.000520257 0.000564782 2 C -0.000802291 0.000375283 -0.001478443 3 C -0.000028660 -0.000538855 0.000395403 4 C -0.000102818 -0.000457405 0.000334492 5 C 0.000253982 -0.000720781 -0.000762425 6 C 0.000229423 0.000201884 0.000940364 7 C -0.000015115 0.000124725 -0.000550290 8 C 0.000454675 0.000674070 -0.001498671 9 C 0.000130455 0.000012760 0.002260177 10 C -0.000117196 0.000534222 -0.002206752 11 O 0.000053185 -0.000058516 -0.000051918 12 C -0.000028286 -0.000185558 0.000215994 13 O 0.000096720 0.000559849 -0.000170691 14 C -0.000277405 0.000537482 0.000635840 15 C 0.000088331 -0.000524825 0.000875476 16 C 0.000464847 -0.000089774 -0.002467376 17 C 0.000458207 0.000205078 0.001849579 18 C -0.000012844 0.000353337 -0.000010021 19 O 0.000255225 0.000517782 0.000687028 20 O 0.000115859 0.000473122 -0.000306053 21 O 0.000159609 -0.000193273 0.000565963 22 O 0.000100336 -0.000329350 -0.000137165 23 H 0.000115054 -0.000269151 0.000261733 24 H -0.000298704 -0.000163637 0.000762751 25 H 0.000186007 -0.000470176 0.000075454 26 H -0.000657092 -0.000025360 -0.000243994 27 H 0.000446282 -0.000021478 -0.000489626 28 H -0.000042992 0.000372767 -0.000106972 29 H -0.000309180 0.000336758 0.000049545 30 H -0.000035549 -0.000450868 0.000029361 31 H -0.000450332 -0.000259856 -0.000023545 $VIB IVIB= 2 IATOM= 10 ICOORD= 3 E= -146.8777411706 -4.297363462E-04-5.202569636E-04 5.647817193E-04-8.022905627E-04 3.752830266E-04 -1.478442968E-03-2.865955869E-05-5.388546681E-04 3.954025149E-04-1.028176366E-04 -4.574053038E-04 3.344918523E-04 2.539815758E-04-7.207805258E-04-7.624253140E-04 2.294230695E-04 2.018838304E-04 9.403638024E-04-1.511455889E-05 1.247248621E-04 -5.502901169E-04 4.546750808E-04 6.740696648E-04-1.498670756E-03 1.304548058E-04 1.275973868E-05 2.260176547E-03-1.171955294E-04 5.342217915E-04-2.206752392E-03 5.318498216E-05-5.851562706E-05-5.191752682E-05-2.828598988E-05-1.855582965E-04 2.159936294E-04 9.671985097E-05 5.598486550E-04-1.706906941E-04-2.774049102E-04 5.374824960E-04 6.358396516E-04 8.833141734E-05-5.248247298E-04 8.754762293E-04 4.648470483E-04-8.977374406E-05-2.467375603E-03 4.582067416E-04 2.050783827E-04 1.849578754E-03-1.284439866E-05 3.533371947E-04-1.002058587E-05 2.552253352E-04 5.177817001E-04 6.870277943E-04 1.158594903E-04 4.731217662E-04-3.060528665E-04 1.596092344E-04-1.932730033E-04 5.659631415E-04 1.003364267E-04-3.293499815E-04 -1.371649882E-04 1.150536605E-04-2.691511767E-04 2.617333423E-04-2.987036384E-04 -1.636367651E-04 7.627514297E-04 1.860072332E-04-4.701755948E-04 7.545354620E-05 -6.570920528E-04-2.535970656E-05-2.439944186E-04 4.462816906E-04-2.147790254E-05 -4.896256429E-04-4.299249271E-05 3.727670163E-04-1.069717990E-04-3.091796454E-04 3.367576843E-04 4.954549053E-05-3.554864622E-05-4.508675996E-04 2.936106863E-05 -4.503316764E-04-2.598562204E-04-2.354484311E-05 -2.572712314E+00-5.102034469E-01 8.494853787E-02 1 ATOM 11 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.320965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 16.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.8 SECONDS, CPU UTILIZATION IS 74.07% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 16.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.8 SECONDS, CPU UTILIZATION IS 74.07% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777078198 -146.8777078198 0.001865597 0.000866946 0 0 2 1 -146.8777296142 -0.0000217944 0.001414901 0.000174723 0 0 3 2 -146.8777323698 -0.0000027556 0.000535332 0.000061409 0 0 4 3 -146.8777326438 -0.0000002740 0.000788862 0.000045195 0 0 5 4 -146.8777328425 -0.0000001987 0.000293773 0.000020866 0 0 6 5 -146.8777328875 -0.0000000450 0.000342280 0.000017498 0 0 7 6 -146.8777329251 -0.0000000376 0.000249497 0.000014315 0 0 8 7 -146.8777329427 -0.0000000176 0.000325200 0.000010920 0 0 9 8 -146.8777329576 -0.0000000149 0.000246723 0.000006434 0 0 10 9 -146.8777329654 -0.0000000077 0.000190878 0.000005672 0 0 11 10 -146.8777329699 -0.0000000045 0.000115647 0.000004040 0 0 12 11 -146.8777329720 -0.0000000022 0.000061402 0.000002283 0 0 13 12 -146.8777329730 -0.0000000010 0.000021246 0.000001301 0 0 14 13 -146.8777329733 -0.0000000003 0.000007195 0.000000795 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-PM6 ENERGY IS -146.8777329733 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.36095 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.477 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 16.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.9 SECONDS, CPU UTILIZATION IS 74.13% STEP CPU TIME = 0.01 TOTAL CPU TIME = 16.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.9 SECONDS, CPU UTILIZATION IS 74.14% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000418296 -0.000549514 0.000562500 2 C -0.000774839 0.000470393 -0.001466402 3 C -0.000085987 -0.000526966 0.000396248 4 C -0.000047428 -0.000525346 0.000333969 5 C 0.000253534 -0.000500116 -0.000758034 6 C 0.001921722 0.001630487 0.000875073 7 C 0.000922451 -0.000145398 -0.000562339 8 C 0.000901268 0.000696582 -0.001508716 9 C 0.000060628 -0.000387601 0.001900245 10 C 0.001349035 -0.000358745 -0.001183954 11 O -0.005089682 -0.000103580 -0.000252465 12 C 0.000591186 -0.000190745 -0.000303519 13 O 0.000116289 0.000565622 -0.000172876 14 C -0.000282394 0.000575495 0.000661793 15 C 0.000081898 -0.000497880 0.000911382 16 C 0.000439895 -0.000113726 -0.002460936 17 C 0.000472222 0.000205841 0.001891871 18 C 0.000008920 0.000343577 0.000013886 19 O 0.000185216 0.000484112 0.000713399 20 O 0.000160018 0.000364650 -0.000303408 21 O 0.000178298 -0.000184896 0.000560327 22 O 0.000121075 -0.000337785 -0.000136837 23 H 0.000096582 -0.000281444 0.000261754 24 H -0.000298798 -0.000159822 0.000758319 25 H 0.000178910 -0.000472213 0.000076665 26 H -0.000665487 -0.000028416 -0.000249774 27 H 0.000446762 -0.000026861 -0.000490332 28 H -0.000038220 0.000381740 -0.000116586 29 H -0.000289978 0.000377910 0.000043033 30 H -0.000041000 -0.000449857 0.000028806 31 H -0.000453799 -0.000255495 -0.000023092 $VIB IVIB= 2 IATOM= 11 ICOORD= 1 E= -146.8777329733 -4.182962658E-04-5.495144704E-04 5.625003567E-04-7.748386266E-04 4.703927148E-04 -1.466401535E-03-8.598722499E-05-5.269660253E-04 3.962478398E-04-4.742804975E-05 -5.253462157E-04 3.339688618E-04 2.535340174E-04-5.001163830E-04-7.580342179E-04 1.921722443E-03 1.630486745E-03 8.750730392E-04 9.224505112E-04-1.453975096E-04 -5.623394938E-04 9.012681020E-04 6.965820797E-04-1.508715574E-03 6.062821257E-05 -3.876009756E-04 1.900244805E-03 1.349034814E-03-3.587447699E-04-1.183954464E-03 -5.089681627E-03-1.035797301E-04-2.524648976E-04 5.911861495E-04-1.907451055E-04 -3.035188583E-04 1.162886528E-04 5.656215463E-04-1.728760092E-04-2.823938762E-04 5.754951658E-04 6.617933923E-04 8.189783836E-05-4.978802393E-04 9.113822704E-04 4.398950274E-04-1.137261905E-04-2.460935691E-03 4.722222075E-04 2.058407614E-04 1.891870661E-03 8.920074615E-06 3.435768644E-04 1.388594869E-05 1.852163577E-04 4.841121566E-04 7.133987029E-04 1.600176910E-04 3.646496007E-04-3.034075795E-04 1.782977654E-04-1.848961296E-04 5.603272893E-04 1.210748541E-04-3.377852760E-04 -1.368374591E-04 9.658169813E-05-2.814444375E-04 2.617539349E-04-2.987975318E-04 -1.598215086E-04 7.583186319E-04 1.789097955E-04-4.722134407E-04 7.666456002E-05 -6.654870550E-04-2.841635180E-05-2.497735044E-04 4.467619945E-04-2.686055037E-05 -4.903319623E-04-3.821983088E-05 3.817396073E-04-1.165856469E-04-2.899784231E-04 3.779099002E-04 4.303284649E-05-4.100049124E-05-4.498567763E-04 2.880621947E-05 -4.537992041E-04-2.554950566E-04-2.309246786E-05 -2.564570298E+00-5.102304247E-01 8.878179676E-02 1 ATOM 11 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.417719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 16.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.9 SECONDS, CPU UTILIZATION IS 74.16% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 16.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.9 SECONDS, CPU UTILIZATION IS 74.16% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777237902 -146.8777237902 0.002090383 0.000658116 0 0 2 1 -146.8777375725 -0.0000137822 0.002204941 0.000234319 0 0 3 2 -146.8777404729 -0.0000029004 0.000420132 0.000048891 0 0 4 3 -146.8777405975 -0.0000001246 0.000230538 0.000024345 0 0 5 4 -146.8777406291 -0.0000000316 0.000029960 0.000005640 0 0 6 5 -146.8777406314 -0.0000000024 0.000046868 0.000004443 0 0 7 6 -146.8777406329 -0.0000000015 0.000043256 0.000003078 0 0 8 7 -146.8777406337 -0.0000000008 0.000075715 0.000002101 0 0 9 8 -146.8777406346 -0.0000000009 0.000055366 0.000001357 0 0 10 9 -146.8777406350 -0.0000000004 0.000037932 0.000001222 0 0 11 10 -146.8777406352 -0.0000000002 0.000019248 0.000000796 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-PM6 ENERGY IS -146.8777406352 AFTER 11 ITERATIONS HEAT OF FORMATION IS -186.36575 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.12 TOTAL CPU TIME = 16.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.1 SECONDS, CPU UTILIZATION IS 73.93% STEP CPU TIME = 0.01 TOTAL CPU TIME = 16.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.1 SECONDS, CPU UTILIZATION IS 73.91% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000456948 -0.000528203 0.000563874 2 C -0.000783747 0.000443582 -0.001466220 3 C -0.000038075 -0.000557736 0.000394947 4 C -0.000111537 -0.000418837 0.000340079 5 C 0.000572833 -0.000353145 -0.000756423 6 C 0.001055938 0.001562804 0.000873290 7 C -0.000121546 -0.000076103 -0.000534657 8 C 0.000467547 0.000620728 -0.001507896 9 C -0.000196351 0.000544731 0.001900282 10 C -0.000940076 0.001898818 -0.001176771 11 O 0.000060130 -0.003428290 -0.000295302 12 C 0.000016099 -0.000365098 -0.000303473 13 O 0.000111916 0.000548895 -0.000172632 14 C -0.000245283 0.000550775 0.000662341 15 C 0.000085709 -0.000526240 0.000911373 16 C 0.000462504 -0.000095668 -0.002461234 17 C 0.000455109 0.000207244 0.001891868 18 C 0.000007938 0.000360024 0.000014048 19 O 0.000247570 0.000541895 0.000712737 20 O 0.000135580 0.000519745 -0.000302346 21 O 0.000165710 -0.000191212 0.000560316 22 O 0.000109504 -0.000334193 -0.000136861 23 H 0.000111427 -0.000272236 0.000260866 24 H -0.000292486 -0.000162711 0.000759625 25 H 0.000184309 -0.000467573 0.000076243 26 H -0.000655781 -0.000017358 -0.000249736 27 H 0.000446266 -0.000022742 -0.000490321 28 H -0.000046401 0.000386730 -0.000116530 29 H -0.000319081 0.000337650 0.000042785 30 H -0.000037779 -0.000450197 0.000028791 31 H -0.000450996 -0.000256078 -0.000023064 $VIB IVIB= 2 IATOM= 11 ICOORD= 2 E= -146.8777406352 -4.569479789E-04-5.282034860E-04 5.638741242E-04-7.837473992E-04 4.435818704E-04 -1.466219847E-03-3.807508049E-05-5.577355889E-04 3.949474089E-04-1.115374575E-04 -4.188374802E-04 3.400787571E-04 5.728330653E-04-3.531450072E-04-7.564231127E-04 1.055937536E-03 1.562804409E-03 8.732904000E-04-1.215463014E-04-7.610275983E-05 -5.346566008E-04 4.675465429E-04 6.207275225E-04-1.507895624E-03-1.963511017E-04 5.447312119E-04 1.900282198E-03-9.400760545E-04 1.898818263E-03-1.176771017E-03 6.012969465E-05-3.428289708E-03-2.953021400E-04 1.609885184E-05-3.650982306E-04 -3.034732067E-04 1.119164971E-04 5.488953530E-04-1.726316023E-04-2.452828429E-04 5.507745344E-04 6.623409338E-04 8.570928186E-05-5.262402605E-04 9.113727568E-04 4.625042579E-04-9.566756875E-05-2.461234001E-03 4.551086698E-04 2.072437845E-04 1.891867839E-03 7.938032123E-06 3.600236010E-04 1.404846840E-05 2.475695963E-04 5.418948417E-04 7.127366293E-04 1.355795234E-04 5.197448810E-04-3.023458206E-04 1.657103683E-04-1.912122663E-04 5.603159849E-04 1.095039703E-04-3.341925861E-04 -1.368608522E-04 1.114271179E-04-2.722363421E-04 2.608657843E-04-2.924862392E-04 -1.627109096E-04 7.596245154E-04 1.843091244E-04-4.675731764E-04 7.624285964E-05 -6.557806959E-04-1.735769634E-05-2.497360379E-04 4.462664039E-04-2.274160947E-05 -4.903210431E-04-4.640148425E-05 3.867297401E-04-1.165297594E-04-3.190814759E-04 3.376497927E-04 4.278458843E-05-3.777868638E-05-4.501969843E-04 2.879127868E-05 -4.509957359E-04-2.560781442E-04-2.306386254E-05 -2.572749920E+00-5.056771461E-01 8.864529196E-02 1 ATOM 11 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.049449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 16.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.1 SECONDS, CPU UTILIZATION IS 73.91% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 16.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.2 SECONDS, CPU UTILIZATION IS 73.87% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777343691 -146.8777343691 0.002356295 0.000795575 0 0 2 1 -146.8777494377 -0.0000150686 0.001992582 0.000362120 0 0 3 2 -146.8777532972 -0.0000038595 0.000113980 0.000057165 0 0 4 3 -146.8777533586 -0.0000000615 0.000071120 0.000019746 0 0 5 4 -146.8777533729 -0.0000000142 0.000016961 0.000003709 0 0 6 5 -146.8777533739 -0.0000000010 0.000016245 0.000002681 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777533739 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37375 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 16.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.2 SECONDS, CPU UTILIZATION IS 73.93% STEP CPU TIME = 0.02 TOTAL CPU TIME = 16.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.2 SECONDS, CPU UTILIZATION IS 73.99% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429738 -0.000519439 0.000565206 2 C -0.000803048 0.000372921 -0.001489897 3 C -0.000027684 -0.000538763 0.000392524 4 C -0.000104431 -0.000455065 0.000297133 5 C 0.000260418 -0.000718139 -0.000821207 6 C 0.000219909 0.000167620 0.001208511 7 C -0.000040321 0.000133265 -0.000573604 8 C 0.000440909 0.000674936 -0.001497757 9 C 0.000142848 0.000022238 0.001895279 10 C -0.000120200 0.000540662 -0.000928167 11 O 0.000112565 -0.000048212 -0.000643037 12 C -0.000042204 -0.000191494 -0.000325646 13 O 0.000096409 0.000559887 -0.000173305 14 C -0.000281190 0.000536589 0.000654394 15 C 0.000088061 -0.000524738 0.000910375 16 C 0.000464255 -0.000089650 -0.002459886 17 C 0.000459051 0.000204900 0.001892404 18 C -0.000014359 0.000349715 0.000008271 19 O 0.000256858 0.000516497 0.000717669 20 O 0.000107046 0.000480647 -0.000347869 21 O 0.000159791 -0.000193170 0.000559703 22 O 0.000100048 -0.000329370 -0.000137376 23 H 0.000115663 -0.000268869 0.000265136 24 H -0.000298482 -0.000163590 0.000773058 25 H 0.000186257 -0.000470063 0.000078335 26 H -0.000656865 -0.000024797 -0.000248357 27 H 0.000446262 -0.000021465 -0.000490037 28 H -0.000042780 0.000372846 -0.000115116 29 H -0.000309221 0.000334765 0.000026811 30 H -0.000035555 -0.000450827 0.000028988 31 H -0.000450272 -0.000259838 -0.000022535 $VIB IVIB= 2 IATOM= 11 ICOORD= 3 E= -146.8777533739 -4.297376386E-04-5.194388570E-04 5.652062953E-04-8.030483225E-04 3.729214274E-04 -1.489896954E-03-2.768442819E-05-5.387631703E-04 3.925244628E-04-1.044314999E-04 -4.550647672E-04 2.971327497E-04 2.604179637E-04-7.181390362E-04-8.212068986E-04 2.199085755E-04 1.676197597E-04 1.208510511E-03-4.032078249E-05 1.332648530E-04 -5.736041891E-04 4.409087353E-04 6.749359312E-04-1.497756769E-03 1.428478818E-04 2.223792063E-05 1.895279356E-03-1.201997362E-04 5.406620705E-04-9.281673353E-04 1.125653756E-04-4.821222303E-05-6.430368840E-04-4.220416812E-05-1.914937163E-04 -3.256461950E-04 9.640858097E-05 5.598870832E-04-1.733053348E-04-2.811904516E-04 5.365894983E-04 6.543938432E-04 8.806104568E-05-5.247382574E-04 9.103749580E-04 4.642545295E-04-8.965009782E-05-2.459885800E-03 4.590511011E-04 2.048997732E-04 1.892404143E-03-1.435851412E-05 3.497152672E-04 8.271395567E-06 2.568583156E-04 5.164971016E-04 7.176687421E-04 1.070459887E-04 4.806467964E-04-3.478689663E-04 1.597911332E-04-1.931700903E-04 5.597028015E-04 1.000479262E-04-3.293702002E-04 -1.373762935E-04 1.156632966E-04-2.688685413E-04 2.651358180E-04-2.984817788E-04 -1.635895933E-04 7.730578598E-04 1.862568490E-04-4.700630728E-04 7.833460377E-05 -6.568645768E-04-2.479704209E-05-2.483567282E-04 4.462622280E-04-2.146497570E-05 -4.900369946E-04-4.278021630E-05 3.728459958E-04-1.151159853E-04-3.092205519E-04 3.347646045E-04 2.681131750E-05-3.555479753E-05-4.508268176E-04 2.898784570E-05 -4.502720636E-04-2.598376239E-04-2.253537572E-05 -2.572840982E+00-5.101225729E-01 9.524479263E-02 1 ATOM 12 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.147229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 16.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.2 SECONDS, CPU UTILIZATION IS 73.99% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 16.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.2 SECONDS, CPU UTILIZATION IS 73.99% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777032654 -146.8777032654 0.001734020 0.000376050 0 0 2 1 -146.8777205501 -0.0000172847 0.001677122 0.000178590 0 0 3 2 -146.8777242591 -0.0000037090 0.000660113 0.000106790 0 0 4 3 -146.8777246792 -0.0000004200 0.001014596 0.000073778 0 0 5 4 -146.8777250492 -0.0000003700 0.000330681 0.000029998 0 0 6 5 -146.8777251298 -0.0000000806 0.000718617 0.000030251 0 0 7 6 -146.8777252493 -0.0000001195 0.000542783 0.000028961 0 0 8 7 -146.8777253162 -0.0000000668 0.000556835 0.000024576 0 0 9 8 -146.8777253707 -0.0000000545 0.000308749 0.000015074 0 0 10 9 -146.8777253947 -0.0000000240 0.000149774 0.000009576 0 0 11 10 -146.8777254039 -0.0000000092 0.000071393 0.000005010 0 0 12 11 -146.8777254063 -0.0000000024 0.000045124 0.000003466 0 0 13 12 -146.8777254071 -0.0000000008 0.000035934 0.000002464 0 0 14 13 -146.8777254075 -0.0000000004 0.000026620 0.000001740 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-PM6 ENERGY IS -146.8777254075 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35620 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.489 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 16.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.3 SECONDS, CPU UTILIZATION IS 74.06% STEP CPU TIME = 0.01 TOTAL CPU TIME = 16.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.3 SECONDS, CPU UTILIZATION IS 74.07% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000422261 -0.000518705 0.000563386 2 C -0.000819746 0.000357984 -0.001468562 3 C -0.000020850 -0.000531807 0.000394910 4 C -0.000113960 -0.000463873 0.000337765 5 C 0.000272042 -0.000705259 -0.000753780 6 C 0.000247425 0.000111065 0.000884016 7 C -0.000004617 0.000148159 -0.000534597 8 C 0.000443376 0.000652744 -0.001505105 9 C 0.000126961 0.000657640 0.001896593 10 C 0.001585394 0.001172913 -0.001167917 11 O 0.000706696 -0.000006849 -0.000303102 12 C -0.006490936 -0.000160304 -0.000329953 13 O 0.000099138 0.000567536 -0.000171898 14 C 0.002012868 -0.000662880 0.000673316 15 C 0.000910909 0.000046557 0.000914631 16 C 0.000561948 -0.000470025 -0.002458912 17 C 0.000212178 0.000370733 0.001889956 18 C 0.000814500 0.000348184 0.000015143 19 O 0.000243417 0.000523125 0.000712207 20 O 0.000188780 0.000398694 -0.000302299 21 O 0.000214365 -0.000156475 0.000560630 22 O 0.000119826 -0.000329656 -0.000136824 23 H 0.000114749 -0.000268595 0.000260967 24 H -0.000299773 -0.000160576 0.000761071 25 H 0.000184365 -0.000470911 0.000076124 26 H -0.000565758 -0.000200035 -0.000249782 27 H 0.000466875 -0.000006635 -0.000489563 28 H 0.000006765 0.000099569 -0.000116525 29 H -0.000298936 0.000354726 0.000042785 30 H -0.000043693 -0.000446598 0.000028620 31 H -0.000452046 -0.000250447 -0.000023299 $VIB IVIB= 2 IATOM= 12 ICOORD= 1 E= -146.8777254075 -4.222608578E-04-5.187051289E-04 5.633859318E-04-8.197463001E-04 3.579836511E-04 -1.468561603E-03-2.084988616E-05-5.318070309E-04 3.949100461E-04-1.139603658E-04 -4.638729697E-04 3.377645654E-04 2.720417114E-04-7.052590106E-04-7.537795117E-04 2.474245551E-04 1.110651009E-04 8.840160073E-04-4.616948498E-06 1.481585139E-04 -5.345965366E-04 4.433760022E-04 6.527435989E-04-1.505105233E-03 1.269609451E-04 6.576401411E-04 1.896593282E-03 1.585393926E-03 1.172912990E-03-1.167917338E-03 7.066960414E-04-6.848810618E-06-3.031020077E-04-6.490935616E-03-1.603037602E-04 -3.299532525E-04 9.913827166E-05 5.675361823E-04-1.718984484E-04 2.012867779E-03 -6.628798060E-04 6.733161570E-04 9.109092042E-04 4.655703496E-05 9.146308353E-04 5.619482121E-04-4.700245342E-04-2.458912498E-03 2.121780331E-04 3.707329725E-04 1.889955605E-03 8.144996420E-04 3.481836595E-04 1.514307500E-05 2.434172626E-04 5.231252293E-04 7.122073422E-04 1.887801446E-04 3.986943209E-04-3.022991630E-04 2.143650689E-04-1.564751196E-04 5.606301905E-04 1.198263387E-04-3.296558150E-04 -1.368244485E-04 1.147489180E-04-2.685948535E-04 2.609666469E-04-2.997734639E-04 -1.605760181E-04 7.610707471E-04 1.843652091E-04-4.709105137E-04 7.612447967E-05 -5.657584460E-04-2.000350994E-04-2.497823269E-04 4.668747781E-04-6.634827540E-06 -4.895634075E-04 6.765241456E-06 9.956875219E-05-1.165247051E-04-2.989362219E-04 3.547264649E-04 4.278518590E-05-4.369328074E-05-4.465982780E-04 2.861975517E-05 -4.520458987E-04-2.504470372E-04-2.329937230E-05 -2.570120629E+00-5.098641414E-01 8.867353136E-02 1 ATOM 12 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.591789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 16.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.3 SECONDS, CPU UTILIZATION IS 74.07% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 16.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.3 SECONDS, CPU UTILIZATION IS 74.07% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777004556 -146.8777004556 0.001857390 0.000419696 0 0 2 1 -146.8777183551 -0.0000178995 0.002118923 0.000243976 0 0 3 2 -146.8777227676 -0.0000044124 0.000869238 0.000139006 0 0 4 3 -146.8777233602 -0.0000005926 0.001261049 0.000084032 0 0 5 4 -146.8777238526 -0.0000004925 0.000324261 0.000030806 0 0 6 5 -146.8777239383 -0.0000000856 0.000725305 0.000029468 0 0 7 6 -146.8777240580 -0.0000001198 0.000669315 0.000025648 0 0 8 7 -146.8777241392 -0.0000000811 0.000706764 0.000022779 0 0 9 8 -146.8777242093 -0.0000000701 0.000380140 0.000019949 0 0 10 9 -146.8777242385 -0.0000000292 0.000150859 0.000013530 0 0 11 10 -146.8777242482 -0.0000000096 0.000061041 0.000007232 0 0 12 11 -146.8777242504 -0.0000000023 0.000036058 0.000003581 0 0 13 12 -146.8777242510 -0.0000000006 0.000020309 0.000001530 0 0 14 13 -146.8777242512 -0.0000000002 0.000010752 0.000000518 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777242512 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35547 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.490 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 16.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.4 SECONDS, CPU UTILIZATION IS 74.17% STEP CPU TIME = 0.01 TOTAL CPU TIME = 16.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.4 SECONDS, CPU UTILIZATION IS 74.19% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430299 -0.000516852 0.000563604 2 C -0.000809444 0.000361801 -0.001468508 3 C -0.000021330 -0.000537247 0.000394862 4 C -0.000115181 -0.000454436 0.000338214 5 C 0.000284658 -0.000701649 -0.000753792 6 C 0.000236919 0.000202406 0.000882602 7 C -0.000042707 0.000138636 -0.000533821 8 C 0.000417154 0.000684941 -0.001505938 9 C 0.000349836 0.000737488 0.001898414 10 C 0.000803425 0.001477715 -0.001173609 11 O 0.000065071 -0.000235609 -0.000301509 12 C 0.000028637 -0.006559952 -0.000313804 13 O 0.000096774 0.000562679 -0.000171924 14 C -0.000881743 0.001880133 0.000658320 15 C -0.000212328 -0.001076872 0.000907814 16 C 0.000023588 0.000345906 -0.002455265 17 C 0.001524731 0.000705405 0.001893918 18 C -0.000652868 0.002990079 0.000018821 19 O 0.000257316 0.000530074 0.000712471 20 O 0.000188488 0.000411651 -0.000302251 21 O 0.000193700 -0.000192429 0.000559335 22 O 0.000143550 -0.000314415 -0.000136412 23 H 0.000116234 -0.000268187 0.000260873 24 H -0.000298548 -0.000163507 0.000760919 25 H 0.000185864 -0.000470169 0.000076083 26 H -0.000949159 0.000183723 -0.000250259 27 H 0.000458000 -0.000021642 -0.000490539 28 H -0.000182134 0.000655856 -0.000117426 29 H -0.000299988 0.000352351 0.000042775 30 H -0.000031425 -0.000445366 0.000028839 31 H -0.000446790 -0.000262514 -0.000022806 $VIB IVIB= 2 IATOM= 12 ICOORD= 2 E= -146.8777242512 -4.302992547E-04-5.168520813E-04 5.636040534E-04-8.094442658E-04 3.618014350E-04 -1.468507795E-03-2.133004567E-05-5.372468194E-04 3.948623846E-04-1.151813506E-04 -4.544362618E-04 3.382143652E-04 2.846581517E-04-7.016493208E-04-7.537918844E-04 2.369188582E-04 2.024060439E-04 8.826016667E-04-4.270708020E-05 1.386361585E-04 -5.338208098E-04 4.171540550E-04 6.849408494E-04-1.505938005E-03 3.498362419E-04 7.374881562E-04 1.898413639E-03 8.034247178E-04 1.477715449E-03-1.173609343E-03 6.507129048E-05-2.356086201E-04-3.015089564E-04 2.863671406E-05-6.559952423E-03 -3.138042900E-04 9.677375493E-05 5.626793709E-04-1.719243995E-04-8.817431874E-04 1.880133227E-03 6.583196724E-04-2.123280710E-04-1.076871606E-03 9.078136938E-04 2.358828261E-05 3.459063365E-04-2.455265325E-03 1.524731301E-03 7.054053054E-04 1.893918117E-03-6.528676754E-04 2.990078571E-03 1.882143432E-05 2.573164162E-04 5.300739895E-04 7.124712690E-04 1.884875940E-04 4.116513180E-04-3.022509841E-04 1.936999463E-04-1.924291297E-04 5.593350142E-04 1.435504318E-04-3.144148973E-04 -1.364124871E-04 1.162338823E-04-2.681872760E-04 2.608730861E-04-2.985481561E-04 -1.635069151E-04 7.609187165E-04 1.858642879E-04-4.701694748E-04 7.608254311E-05 -9.491593579E-04 1.837231855E-04-2.502587946E-04 4.580001975E-04-2.164173281E-05 -4.905390012E-04-1.821338494E-04 6.558564734E-04-1.174256526E-04-2.999881961E-04 3.523509456E-04 4.277507112E-05-3.142529039E-05-4.453658071E-04 2.883916074E-05 -4.467903429E-04-2.625144504E-04-2.280616019E-05 -2.572430876E+00-5.094140058E-01 8.871720536E-02 1 ATOM 12 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.046203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 16.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.4 SECONDS, CPU UTILIZATION IS 74.15% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 16.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.4 SECONDS, CPU UTILIZATION IS 74.15% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777296298 -146.8777296298 0.001931768 0.000670723 0 0 2 1 -146.8777440825 -0.0000144527 0.001556092 0.000343928 0 0 3 2 -146.8777481365 -0.0000040540 0.000310335 0.000059459 0 0 4 3 -146.8777482932 -0.0000001567 0.000212874 0.000029171 0 0 5 4 -146.8777483338 -0.0000000406 0.000021872 0.000003987 0 0 6 5 -146.8777483353 -0.0000000014 0.000024170 0.000003080 0 0 7 6 -146.8777483360 -0.0000000007 0.000006821 0.000001587 0 0 8 7 -146.8777483360 -0.0000000001 0.000006829 0.000000882 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777483360 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.37059 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 16.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.5 SECONDS, CPU UTILIZATION IS 74.22% STEP CPU TIME = 0.01 TOTAL CPU TIME = 16.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.5 SECONDS, CPU UTILIZATION IS 74.23% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429485 -0.000519988 0.000563549 2 C -0.000802599 0.000373593 -0.001467882 3 C -0.000028307 -0.000538802 0.000394840 4 C -0.000102997 -0.000456893 0.000339547 5 C 0.000254727 -0.000720221 -0.000747835 6 C 0.000241969 0.000197247 0.000870314 7 C -0.000016441 0.000127663 -0.000538152 8 C 0.000447700 0.000671540 -0.001569009 9 C 0.000142362 0.000025547 0.001880322 10 C -0.000109438 0.000542586 -0.000660577 11 O 0.000060205 -0.000064172 -0.000325223 12 C -0.000070603 -0.000205058 -0.001649966 13 O 0.000096562 0.000559805 -0.000171916 14 C -0.000262863 0.000527391 0.001247124 15 C 0.000091976 -0.000522390 0.000894561 16 C 0.000463150 -0.000091398 -0.002447503 17 C 0.000460547 0.000207898 0.001845144 18 C -0.000015238 0.000363791 0.000623798 19 O 0.000255425 0.000517404 0.000724887 20 O 0.000107424 0.000478856 -0.000297181 21 O 0.000160852 -0.000192667 0.000559841 22 O 0.000100194 -0.000329825 -0.000185540 23 H 0.000115171 -0.000269028 0.000260806 24 H -0.000298787 -0.000163346 0.000760511 25 H 0.000186063 -0.000470165 0.000075978 26 H -0.000656252 -0.000025510 -0.000304331 27 H 0.000446454 -0.000021586 -0.000539276 28 H -0.000042972 0.000372766 -0.000174742 29 H -0.000308790 0.000335360 0.000036083 30 H -0.000035796 -0.000450723 0.000028939 31 H -0.000450212 -0.000259674 -0.000027112 $VIB IVIB= 2 IATOM= 12 ICOORD= 3 E= -146.8777483360 -4.294850026E-04-5.199875306E-04 5.635492801E-04-8.025986468E-04 3.735927526E-04 -1.467881784E-03-2.830699031E-05-5.388023389E-04 3.948398996E-04-1.029970992E-04 -4.568929961E-04 3.395466188E-04 2.547269183E-04-7.202213224E-04-7.478354222E-04 2.419686340E-04 1.972471479E-04 8.703140434E-04-1.644079754E-05 1.276629657E-04 -5.381521577E-04 4.477001149E-04 6.715401919E-04-1.569008898E-03 1.423624275E-04 2.554706765E-05 1.880322257E-03-1.094376909E-04 5.425862291E-04-6.605772336E-04 6.020545075E-05-6.417229452E-05-3.252225673E-04-7.060344064E-05-2.050580716E-04 -1.649966279E-03 9.656152627E-05 5.598049401E-04-1.719156230E-04-2.628629055E-04 5.273911534E-04 1.247123825E-03 9.197639814E-05-5.223904539E-04 8.945610478E-04 4.631499069E-04-9.139754652E-05-2.447503333E-03 4.605474074E-04 2.078983554E-04 1.845144044E-03-1.523805831E-05 3.637913482E-04 6.237977622E-04 2.554247600E-04 5.174035576E-04 7.248873894E-04 1.074238994E-04 4.788558507E-04-2.971809112E-04 1.608519989E-04-1.926674679E-04 5.598413400E-04 1.001941910E-04-3.298247461E-04 -1.855400602E-04 1.151705954E-04-2.690281452E-04 2.608062561E-04-2.987872703E-04 -1.633462975E-04 7.605112436E-04 1.860627123E-04-4.701650876E-04 7.597842252E-05 -6.562520670E-04-2.551012841E-05-3.043307677E-04 4.464536323E-04-2.158597624E-05 -5.392756282E-04-4.297176419E-05 3.727661182E-04-1.747420413E-04-3.087903576E-04 3.353595462E-04 3.608281164E-05-3.579620400E-05-4.507232548E-04 2.893878638E-05 -4.502122786E-04-2.596735665E-04-2.711232137E-05 -2.572735919E+00-5.100847196E-01 8.832207633E-02 1 ATOM 13 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.474601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 16.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.5 SECONDS, CPU UTILIZATION IS 74.25% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 16.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.5 SECONDS, CPU UTILIZATION IS 74.25% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777308138 -146.8777308138 0.002462141 0.001023916 0 0 2 1 -146.8777432159 -0.0000124021 0.001391692 0.000224066 0 0 3 2 -146.8777455159 -0.0000023000 0.000357539 0.000067491 0 0 4 3 -146.8777456665 -0.0000001506 0.000182494 0.000035486 0 0 5 4 -146.8777456990 -0.0000000325 0.000039065 0.000004783 0 0 6 5 -146.8777457010 -0.0000000019 0.000068058 0.000003826 0 0 7 6 -146.8777457023 -0.0000000013 0.000070927 0.000002632 0 0 8 7 -146.8777457031 -0.0000000008 0.000113426 0.000001909 0 0 9 8 -146.8777457041 -0.0000000009 0.000072945 0.000001486 0 0 10 9 -146.8777457045 -0.0000000005 0.000033899 0.000001397 0 0 11 10 -146.8777457047 -0.0000000002 0.000011892 0.000001216 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-PM6 ENERGY IS -146.8777457047 AFTER 11 ITERATIONS HEAT OF FORMATION IS -186.36894 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 16.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.8 SECONDS, CPU UTILIZATION IS 73.65% STEP CPU TIME = 0.02 TOTAL CPU TIME = 16.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.9 SECONDS, CPU UTILIZATION IS 73.68% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000424702 -0.000529295 0.000563452 2 C -0.000799487 0.000340449 -0.001470737 3 C -0.000007913 -0.000861515 0.000385157 4 C 0.000519865 -0.000318433 0.000330655 5 C 0.000437593 -0.000257855 -0.000750065 6 C 0.000277273 0.000162724 0.000882794 7 C -0.000016132 0.000139629 -0.000534277 8 C 0.000442305 0.000709946 -0.001505697 9 C 0.000137804 0.000029694 0.001898968 10 C -0.000125731 0.000540217 -0.001179429 11 O 0.000081510 -0.000048860 -0.000303165 12 C -0.000040571 -0.000193654 -0.000303271 13 O -0.002572930 0.000007765 -0.000101104 14 C -0.000281280 0.000536978 0.000661943 15 C 0.000086530 -0.000521265 0.000911314 16 C 0.000461460 -0.000093192 -0.002461156 17 C 0.000459958 0.000205983 0.001891862 18 C -0.000014020 0.000349619 0.000014011 19 O 0.000238386 0.000494985 0.000712195 20 O 0.000114634 0.000473515 -0.000302143 21 O 0.000163877 -0.000191538 0.000560290 22 O 0.000102914 -0.000331335 -0.000136852 23 H 0.000121982 -0.000259580 0.000261514 24 H -0.000299121 -0.000165305 0.000760986 25 H 0.001988536 -0.000173729 0.000020808 26 H -0.000657556 -0.000024813 -0.000249751 27 H 0.000446283 -0.000022198 -0.000490321 28 H -0.000043428 0.000372142 -0.000116561 29 H -0.000310257 0.000338200 0.000042845 30 H -0.000036951 -0.000450458 0.000028792 31 H -0.000450832 -0.000258822 -0.000023056 $VIB IVIB= 2 IATOM= 13 ICOORD= 1 E= -146.8777457047 -4.247018020E-04-5.292945733E-04 5.634523101E-04-7.994869731E-04 3.404492616E-04 -1.470737130E-03-7.913261421E-06-8.615153970E-04 3.851567380E-04 5.198646404E-04 -3.184326714E-04 3.306545596E-04 4.375926307E-04-2.578548652E-04-7.500647452E-04 2.772730472E-04 1.627238367E-04 8.827943751E-04-1.613176227E-05 1.396291324E-04 -5.342771738E-04 4.423050460E-04 7.099463731E-04-1.505696512E-03 1.378043684E-04 2.969416011E-05 1.898967664E-03-1.257313638E-04 5.402172284E-04-1.179428682E-03 8.150970923E-05-4.886017387E-05-3.031646787E-04-4.057089403E-05-1.936540750E-04 -3.032708545E-04-2.572929991E-03 7.765322420E-06-1.011043523E-04-2.812796464E-04 5.369783950E-04 6.619430285E-04 8.653016176E-05-5.212650726E-04 9.113136332E-04 4.614603600E-04-9.319201672E-05-2.461155742E-03 4.599577659E-04 2.059829342E-04 1.891861639E-03-1.401999496E-05 3.496194189E-04 1.401100489E-05 2.383864854E-04 4.949849313E-04 7.121949640E-04 1.146342465E-04 4.735151929E-04-3.021431475E-04 1.638768822E-04-1.915382761E-04 5.602900324E-04 1.029138812E-04-3.313353383E-04 -1.368520039E-04 1.219822721E-04-2.595798443E-04 2.615144554E-04-2.991205522E-04 -1.653052922E-04 7.609859149E-04 1.988536307E-03-1.737291915E-04 2.080824894E-05 -6.575562677E-04-2.481332005E-05-2.497512701E-04 4.462829328E-04-2.219828065E-05 -4.903212479E-04-4.342819166E-05 3.721420255E-04-1.165611889E-04-3.102565207E-04 3.381996966E-04 4.284455962E-05-3.695107710E-05-4.504576992E-04 2.879190692E-05 -4.508324377E-04-2.588218217E-04-2.305630481E-05 -2.567180319E+00-5.124569626E-01 8.882699971E-02 1 ATOM 13 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.047962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 16.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.9 SECONDS, CPU UTILIZATION IS 73.73% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 16.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.9 SECONDS, CPU UTILIZATION IS 73.73% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777205388 -146.8777205388 0.002457926 0.000918242 0 0 2 1 -146.8777380098 -0.0000174710 0.001068966 0.000182705 0 0 3 2 -146.8777402608 -0.0000022510 0.000274993 0.000051199 0 0 4 3 -146.8777403976 -0.0000001368 0.000268757 0.000028573 0 0 5 4 -146.8777404448 -0.0000000472 0.000148295 0.000016359 0 0 6 5 -146.8777404571 -0.0000000123 0.000361897 0.000013524 0 0 7 6 -146.8777404762 -0.0000000191 0.000309868 0.000008429 0 0 8 7 -146.8777404871 -0.0000000109 0.000305278 0.000008354 0 0 9 8 -146.8777404949 -0.0000000078 0.000125841 0.000005797 0 0 10 9 -146.8777404975 -0.0000000026 0.000043026 0.000003049 0 0 11 10 -146.8777404983 -0.0000000008 0.000019432 0.000001240 0 0 12 11 -146.8777404986 -0.0000000002 0.000011813 0.000000657 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-PM6 ENERGY IS -146.8777404986 AFTER 12 ITERATIONS HEAT OF FORMATION IS -186.36567 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.480 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 17.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.0 SECONDS, CPU UTILIZATION IS 73.83% STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.0 SECONDS, CPU UTILIZATION IS 73.84% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000411486 -0.000469301 0.000563739 2 C -0.000970016 0.000106570 -0.001468395 3 C -0.000257676 0.000169108 0.000417938 4 C -0.000417518 0.002752826 0.000407634 5 C 0.000736351 -0.000279913 -0.000754118 6 C 0.000290184 0.000036658 0.000879293 7 C -0.000008601 0.000225009 -0.000533298 8 C 0.000418150 0.000786042 -0.001505442 9 C 0.000126744 0.000026843 0.001898395 10 C -0.000127181 0.000536930 -0.001179746 11 O 0.000067481 -0.000075122 -0.000302554 12 C -0.000035674 -0.000191231 -0.000303275 13 O -0.000438951 -0.004061440 -0.000246286 14 C -0.000282059 0.000537337 0.000661945 15 C 0.000086171 -0.000521936 0.000911287 16 C 0.000462492 -0.000091865 -0.002461080 17 C 0.000460004 0.000204564 0.001891828 18 C -0.000013427 0.000347503 0.000014017 19 O 0.000252486 0.000455074 0.000712967 20 O 0.000115559 0.000471719 -0.000302036 21 O 0.000161722 -0.000192779 0.000560255 22 O 0.000102540 -0.000331300 -0.000136843 23 H 0.000161508 -0.000241234 0.000259781 24 H -0.000298374 -0.000164415 0.000761808 25 H 0.000870315 0.000006922 0.000060278 26 H -0.000657115 -0.000024288 -0.000249753 27 H 0.000446078 -0.000021438 -0.000490314 28 H -0.000044021 0.000373005 -0.000116557 29 H -0.000308804 0.000339395 0.000042798 30 H -0.000036266 -0.000450516 0.000028795 31 H -0.000450614 -0.000258728 -0.000023062 $VIB IVIB= 2 IATOM= 13 ICOORD= 2 E= -146.8777404986 -4.114858836E-04-4.693011933E-04 5.637392141E-04-9.700156012E-04 1.065704636E-04 -1.468394775E-03-2.576757852E-04 1.691084083E-04 4.179383165E-04-4.175184867E-04 2.752825748E-03 4.076336296E-04 7.363510983E-04-2.799127294E-04-7.541179638E-04 2.901837510E-04 3.665753570E-05 8.792927284E-04-8.601385146E-06 2.250085822E-04 -5.332979419E-04 4.181502330E-04 7.860423814E-04-1.505441962E-03 1.267436096E-04 2.684279210E-05 1.898395180E-03-1.271809841E-04 5.369298107E-04-1.179745612E-03 6.748077896E-05-7.512164367E-05-3.025542082E-04-3.567437532E-05-1.912309156E-04 -3.032745081E-04-4.389513594E-04-4.061439772E-03-2.462861390E-04-2.820593569E-04 5.373367061E-04 6.619447814E-04 8.617089626E-05-5.219361510E-04 9.112867511E-04 4.624920534E-04-9.186489699E-05-2.461080132E-03 4.600042644E-04 2.045639427E-04 1.891828057E-03-1.342703764E-05 3.475032705E-04 1.401669139E-05 2.524863281E-04 4.550736478E-04 7.129671310E-04 1.155588070E-04 4.717191901E-04-3.020358488E-04 1.617219348E-04-1.927786394E-04 5.602548394E-04 1.025395637E-04-3.312998642E-04 -1.368429201E-04 1.615075001E-04-2.412337277E-04 2.597807189E-04-2.983742079E-04 -1.644145887E-04 7.618083170E-04 8.703147098E-04 6.922212929E-06 6.027765326E-05 -6.571147324E-04-2.428779604E-05-2.497528173E-04 4.460779168E-04-2.143842958E-05 -4.903135440E-04-4.402086881E-05 3.730045873E-04-1.165572987E-04-3.088036472E-04 3.393951512E-04 4.279830253E-05-3.626616048E-05-4.505155900E-04 2.879496854E-05 -4.506135735E-04-2.587284938E-04-2.306160846E-05 -2.574357038E+00-4.997545819E-01 8.866953944E-02 1 ATOM 13 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.072323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 17.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.0 SECONDS, CPU UTILIZATION IS 73.81% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.0 SECONDS, CPU UTILIZATION IS 73.85% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777385650 -146.8777385650 0.002736126 0.000707916 0 0 2 1 -146.8777518898 -0.0000133248 0.002239845 0.000305061 0 0 3 2 -146.8777551920 -0.0000033021 0.000096663 0.000053147 0 0 4 3 -146.8777552250 -0.0000000330 0.000052269 0.000017073 0 0 5 4 -146.8777552316 -0.0000000066 0.000009869 0.000003076 0 0 6 5 -146.8777552319 -0.0000000003 0.000012516 0.000002291 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777552319 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37491 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 17.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.1 SECONDS, CPU UTILIZATION IS 73.89% STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.1 SECONDS, CPU UTILIZATION IS 73.91% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429009 -0.000518692 0.000575311 2 C -0.000808002 0.000369659 -0.001531797 3 C -0.000036044 -0.000512350 0.000282546 4 C -0.000122019 -0.000394513 0.000694307 5 C 0.000259487 -0.000723113 -0.000800370 6 C 0.000241395 0.000196036 0.000879332 7 C -0.000015882 0.000128954 -0.000532584 8 C 0.000448739 0.000672552 -0.001493170 9 C 0.000141096 0.000025291 0.001897436 10 C -0.000115293 0.000538388 -0.001178293 11 O 0.000060254 -0.000064910 -0.000304462 12 C -0.000042691 -0.000193458 -0.000303248 13 O 0.000173915 0.000478765 -0.000402766 14 C -0.000280601 0.000536765 0.000661537 15 C 0.000087824 -0.000524817 0.000911410 16 C 0.000464245 -0.000089729 -0.002460890 17 C 0.000458894 0.000204965 0.001891621 18 C -0.000014302 0.000350065 0.000013847 19 O 0.000255278 0.000517297 0.000699935 20 O 0.000108125 0.000478633 -0.000303294 21 O 0.000159965 -0.000193138 0.000560034 22 O 0.000100299 -0.000329478 -0.000137180 23 H 0.000116719 -0.000268995 0.000281592 24 H -0.000298741 -0.000163476 0.000762633 25 H 0.000134838 -0.000471900 0.000141497 26 H -0.000656968 -0.000024835 -0.000249386 27 H 0.000446266 -0.000021526 -0.000490184 28 H -0.000042950 0.000372680 -0.000116309 29 H -0.000308894 0.000335461 0.000044704 30 H -0.000035626 -0.000450812 0.000028956 31 H -0.000450317 -0.000259770 -0.000022767 $VIB IVIB= 2 IATOM= 13 ICOORD= 3 E= -146.8777552319 -4.290091865E-04-5.186924148E-04 5.753113117E-04-8.080020722E-04 3.696594010E-04 -1.531797123E-03-3.604373202E-05-5.123498787E-04 2.825461762E-04-1.220185865E-04 -3.945126080E-04 6.943072645E-04 2.594865238E-04-7.231127068E-04-8.003702596E-04 2.413948847E-04 1.960361323E-04 8.793323921E-04-1.588242386E-05 1.289542469E-04 -5.325837548E-04 4.487386747E-04 6.725515818E-04-1.493169758E-03 1.410962769E-04 2.529134648E-05 1.897436328E-03-1.152928058E-04 5.383877671E-04-1.178292970E-03 6.025414890E-05-6.491039820E-05-3.044620092E-04-4.269077120E-05-1.934575679E-04 -3.032479835E-04 1.739151765E-04 4.787650206E-04-4.027663081E-04-2.806012805E-04 5.367650566E-04 6.615370811E-04 8.782432977E-05-5.248168039E-04 9.114103110E-04 4.642445996E-04-8.972881204E-05-2.460889729E-03 4.588943797E-04 2.049654320E-04 1.891621353E-03-1.430205882E-05 3.500653226E-04 1.384669004E-05 2.552783829E-04 5.172966710E-04 6.999348839E-04 1.081254838E-04 4.786326529E-04-3.032941037E-04 1.599646260E-04-1.931382779E-04 5.600337253E-04 1.002985787E-04-3.294782200E-04 -1.371798444E-04 1.167185645E-04-2.689946874E-04 2.815922815E-04-2.987409800E-04 -1.634759828E-04 7.626334940E-04 1.348382497E-04-4.718995647E-04 1.414968637E-04 -6.569682273E-04-2.483468467E-05-2.493855932E-04 4.462659386E-04-2.152627407E-05 -4.901844284E-04-4.294955943E-05 3.726795524E-04-1.163091371E-04-3.088941152E-04 3.354607288E-04 4.470377076E-05-3.562647366E-05-4.508117117E-04 2.895643920E-05 -4.503165459E-04-2.597703190E-04-2.276736264E-05 -2.572550821E+00-5.100488768E-01 1.002744226E-01 1 ATOM 14 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.556487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.1 SECONDS, CPU UTILIZATION IS 73.92% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 17.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.1 SECONDS, CPU UTILIZATION IS 73.92% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777000567 -146.8777000567 0.001941060 0.000444967 0 0 2 1 -146.8777169163 -0.0000168596 0.002242509 0.000230683 0 0 3 2 -146.8777213916 -0.0000044754 0.001014358 0.000146749 0 0 4 3 -146.8777221629 -0.0000007712 0.001242960 0.000091498 0 0 5 4 -146.8777226988 -0.0000005360 0.000148259 0.000018336 0 0 6 5 -146.8777227336 -0.0000000348 0.000150416 0.000013626 0 0 7 6 -146.8777227472 -0.0000000136 0.000138634 0.000007988 0 0 8 7 -146.8777227543 -0.0000000071 0.000145332 0.000005294 0 0 9 8 -146.8777227588 -0.0000000045 0.000100072 0.000005014 0 0 10 9 -146.8777227610 -0.0000000021 0.000081996 0.000004061 0 0 11 10 -146.8777227624 -0.0000000014 0.000065874 0.000002347 0 0 12 11 -146.8777227632 -0.0000000009 0.000058912 0.000002287 0 0 13 12 -146.8777227638 -0.0000000005 0.000038520 0.000002178 0 0 14 13 -146.8777227640 -0.0000000003 0.000023893 0.000001687 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777227640 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35454 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.476 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 17.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.2 SECONDS, CPU UTILIZATION IS 74.02% STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.2 SECONDS, CPU UTILIZATION IS 74.03% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430954 -0.000520631 0.000563568 2 C -0.000796382 0.000379049 -0.001468633 3 C -0.000032782 -0.000539575 0.000395044 4 C -0.000096733 -0.000457380 0.000337590 5 C 0.000241209 -0.000728810 -0.000754252 6 C 0.000237398 0.000209412 0.000885663 7 C -0.000006951 0.000120182 -0.000534832 8 C 0.000467247 0.000679359 -0.001506863 9 C 0.000175518 -0.000123300 0.001900079 10 C 0.000534951 0.000775788 -0.001176807 11 O 0.000058627 -0.000028606 -0.000303554 12 C 0.002332701 -0.000799639 -0.000289703 13 O 0.000095738 0.000558155 -0.000171984 14 C -0.006791623 0.000309727 0.000641428 15 C 0.002427675 0.000169144 0.000913920 16 C 0.000194656 0.000933361 -0.002460456 17 C 0.001125857 0.000297256 0.001893428 18 C -0.000213422 -0.000635526 0.000011174 19 O 0.000255931 0.000509689 0.000712807 20 O 0.000082160 0.000512412 -0.000302157 21 O 0.000082599 -0.000253059 0.000559473 22 O 0.000718233 -0.000230762 -0.000134799 23 H 0.000115112 -0.000269307 0.000260950 24 H -0.000299214 -0.000164918 0.000760732 25 H 0.000186568 -0.000469874 0.000076076 26 H -0.000325246 -0.000185161 -0.000249040 27 H 0.000447365 -0.000026083 -0.000490991 28 H -0.000049593 0.000375158 -0.000117113 29 H -0.000309525 0.000336556 0.000042857 30 H -0.000014607 -0.000464675 0.000028976 31 H -0.000412513 -0.000267940 -0.000022581 $VIB IVIB= 2 IATOM= 14 ICOORD= 1 E= -146.8777227640 -4.309544063E-04-5.206307444E-04 5.635676116E-04-7.963815538E-04 3.790492971E-04 -1.468633440E-03-3.278202830E-05-5.395753646E-04 3.950440227E-04-9.673279043E-05 -4.573796052E-04 3.375900193E-04 2.412086619E-04-7.288100387E-04-7.542518410E-04 2.373983363E-04 2.094116209E-04 8.856626039E-04-6.951455388E-06 1.201819493E-04 -5.348319888E-04 4.672472299E-04 6.793588915E-04-1.506862781E-03 1.755184431E-04 -1.233004680E-04 1.900078515E-03 5.349513853E-04 7.757883022E-04-1.176807125E-03 5.862725015E-05-2.860594094E-05-3.035536812E-04 2.332701182E-03-7.996386678E-04 -2.897029175E-04 9.573765510E-05 5.581552185E-04-1.719839185E-04-6.791622696E-03 3.097266643E-04 6.414278761E-04 2.427674528E-03 1.691436266E-04 9.139198114E-04 1.946563130E-04 9.333605654E-04-2.460455918E-03 1.125856958E-03 2.972559742E-04 1.893427660E-03-2.134223431E-04-6.355262756E-04 1.117363066E-05 2.559305818E-04 5.096887276E-04 7.128072002E-04 8.215978667E-05 5.124117171E-04-3.021571411E-04 8.259916858E-05-2.530591262E-04 5.594734941E-04 7.182332889E-04-2.307622015E-04 -1.347988727E-04 1.151123176E-04-2.693070218E-04 2.609502918E-04-2.992138818E-04 -1.649184974E-04 7.607323065E-04 1.865677243E-04-4.698738302E-04 7.607637919E-05 -3.252457424E-04-1.851613773E-04-2.490395501E-04 4.473649524E-04-2.608281382E-05 -4.909911876E-04-4.959264908E-05 3.751578631E-04-1.171133688E-04-3.095254800E-04 3.365556260E-04 4.285712750E-05-1.460733504E-05-4.646745017E-04 2.897578495E-05 -4.125134020E-04-2.679395687E-04-2.258060418E-05 -2.564657303E+00-5.103268140E-01 8.868171141E-02 1 ATOM 14 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.429206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 17.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.2 SECONDS, CPU UTILIZATION IS 74.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 17.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.2 SECONDS, CPU UTILIZATION IS 74.00% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777196185 -146.8777196185 0.001880737 0.000419177 0 0 2 1 -146.8777315204 -0.0000119018 0.000987167 0.000114803 0 0 3 2 -146.8777333785 -0.0000018581 0.000409814 0.000048348 0 0 4 3 -146.8777334807 -0.0000001023 0.001085909 0.000040207 0 0 5 4 -146.8777336160 -0.0000001353 0.000558815 0.000020871 0 0 6 5 -146.8777336650 -0.0000000490 0.000870020 0.000017559 0 0 7 6 -146.8777337301 -0.0000000651 0.000351652 0.000019876 0 0 8 7 -146.8777337566 -0.0000000266 0.000312330 0.000016291 0 0 9 8 -146.8777337748 -0.0000000181 0.000182581 0.000009338 0 0 10 9 -146.8777337832 -0.0000000084 0.000094187 0.000008082 0 0 11 10 -146.8777337870 -0.0000000038 0.000040613 0.000004903 0 0 12 11 -146.8777337882 -0.0000000012 0.000030153 0.000003143 0 0 13 12 -146.8777337887 -0.0000000005 0.000028668 0.000001769 0 0 14 13 -146.8777337890 -0.0000000003 0.000024138 0.000000901 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-PM6 ENERGY IS -146.8777337890 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.36146 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.485 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.13 TOTAL CPU TIME = 17.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.3 SECONDS, CPU UTILIZATION IS 74.14% STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.3 SECONDS, CPU UTILIZATION IS 74.12% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000428621 -0.000520129 0.000563513 2 C -0.000803950 0.000372838 -0.001468577 3 C -0.000028184 -0.000537781 0.000394992 4 C -0.000103240 -0.000458595 0.000337709 5 C 0.000256910 -0.000717885 -0.000754056 6 C 0.000235445 0.000183377 0.000884637 7 C -0.000012041 0.000128770 -0.000534635 8 C 0.000462394 0.000677468 -0.001506275 9 C 0.000119591 0.000152953 0.001898799 10 C -0.000093442 0.000341994 -0.001178702 11 O 0.000100307 -0.000050217 -0.000303243 12 C -0.001257646 0.001150738 -0.000309855 13 O 0.000096912 0.000560645 -0.000171954 14 C -0.000556821 -0.005401344 0.000659931 15 C 0.001707850 0.001277705 0.000914178 16 C 0.000635829 0.000389921 -0.002457365 17 C 0.000518682 0.000226609 0.001889846 18 C -0.000316374 0.000626967 0.000012784 19 O 0.000255156 0.000513785 0.000712613 20 O 0.000197797 0.000495122 -0.000302194 21 O 0.000150106 -0.000171174 0.000558875 22 O 0.000120533 -0.000434616 -0.000136340 23 H 0.000114984 -0.000269079 0.000260947 24 H -0.000298755 -0.000162440 0.000760865 25 H 0.000185869 -0.000470133 0.000076089 26 H -0.000865809 0.002094821 -0.000244539 27 H 0.000445783 -0.000028376 -0.000490362 28 H -0.000040665 0.000403587 -0.000116218 29 H -0.000302903 0.000344708 0.000042869 30 H -0.000036366 -0.000448209 0.000028875 31 H -0.000459334 -0.000272029 -0.000023207 $VIB IVIB= 2 IATOM= 14 ICOORD= 2 E= -146.8777337890 -4.286213203E-04-5.201292946E-04 5.635128264E-04-8.039501579E-04 3.728380026E-04 -1.468576805E-03-2.818389421E-05-5.377814729E-04 3.949923984E-04-1.032403134E-04 -4.585945203E-04 3.377092178E-04 2.569104541E-04-7.178846237E-04-7.540561580E-04 2.354454851E-04 1.833774280E-04 8.846373816E-04-1.204144897E-05 1.287699024E-04 -5.346354054E-04 4.623941865E-04 6.774675815E-04-1.506275299E-03 1.195914243E-04 1.529534819E-04 1.898798795E-03-9.344223258E-05 3.419941287E-04-1.178701870E-03 1.003067102E-04-5.021742866E-05-3.032434140E-04-1.257645916E-03 1.150737872E-03 -3.098551080E-04 9.691223750E-05 5.606453751E-04-1.719541372E-04-5.568207771E-04 -5.401343735E-03 6.599311317E-04 1.707850314E-03 1.277704533E-03 9.141775790E-04 6.358292646E-04 3.899208030E-04-2.457364944E-03 5.186822409E-04 2.266090322E-04 1.889845816E-03-3.163736328E-04 6.269672595E-04 1.278372521E-05 2.551559371E-04 5.137850416E-04 7.126131009E-04 1.977973158E-04 4.951215206E-04-3.021943530E-04 1.501063268E-04-1.711738894E-04 5.588745439E-04 1.205331936E-04-4.346162924E-04 -1.363395483E-04 1.149838521E-04-2.690792813E-04 2.609474529E-04-2.987545148E-04 -1.624397728E-04 7.608648780E-04 1.858692910E-04-4.701333149E-04 7.608913983E-05 -8.658093412E-04 2.094820536E-03-2.445391982E-04 4.457830680E-04-2.837598295E-05 -4.903615372E-04-4.066479487E-05 4.035874065E-04-1.162175288E-04-3.029025251E-04 3.447081683E-04 4.286931866E-05-3.636621236E-05-4.482091598E-04 2.887488186E-05 -4.593342191E-04-2.720293039E-04-2.320688143E-05 -2.572899830E+00-5.060237595E-01 8.871573468E-02 1 ATOM 14 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.031306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.3 SECONDS, CPU UTILIZATION IS 74.13% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.3 SECONDS, CPU UTILIZATION IS 74.18% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777425152 -146.8777425152 0.002061557 0.000400787 0 0 2 1 -146.8777548637 -0.0000123485 0.001599210 0.000174094 0 0 3 2 -146.8777582616 -0.0000033979 0.000297481 0.000056174 0 0 4 3 -146.8777583996 -0.0000001380 0.000220488 0.000026455 0 0 5 4 -146.8777584384 -0.0000000388 0.000020378 0.000004140 0 0 6 5 -146.8777584395 -0.0000000011 0.000017941 0.000002186 0 0 7 6 -146.8777584399 -0.0000000004 0.000003472 0.000000943 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777584399 AFTER 7 ITERATIONS HEAT OF FORMATION IS -186.37693 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 17.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.5 SECONDS, CPU UTILIZATION IS 73.92% STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.6 SECONDS, CPU UTILIZATION IS 73.90% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429467 -0.000520006 0.000563245 2 C -0.000802551 0.000373664 -0.001467476 3 C -0.000028216 -0.000538871 0.000394410 4 C -0.000103176 -0.000456883 0.000338580 5 C 0.000254850 -0.000720153 -0.000754917 6 C 0.000242261 0.000197166 0.000880630 7 C -0.000016317 0.000127625 -0.000535196 8 C 0.000448269 0.000672338 -0.001504392 9 C 0.000141263 0.000025154 0.001892518 10 C -0.000112584 0.000538361 -0.001205570 11 O 0.000060853 -0.000063806 -0.000310690 12 C -0.000034999 -0.000194200 0.000281990 13 O 0.000096553 0.000559823 -0.000172372 14 C -0.000301853 0.000532747 -0.000594864 15 C 0.000097047 -0.000519860 0.001427620 16 C 0.000461349 -0.000087433 -0.002461961 17 C 0.000462848 0.000205529 0.001886136 18 C -0.000016200 0.000345933 -0.000041877 19 O 0.000255600 0.000517216 0.000711394 20 O 0.000108204 0.000478651 -0.000305112 21 O 0.000160149 -0.000193261 0.000515646 22 O 0.000101914 -0.000329055 -0.000181457 23 H 0.000115184 -0.000269030 0.000261054 24 H -0.000298785 -0.000163379 0.000760923 25 H 0.000186077 -0.000470164 0.000076303 26 H -0.000657043 -0.000024056 0.000135886 27 H 0.000446292 -0.000021587 -0.000490035 28 H -0.000042725 0.000372850 -0.000156469 29 H -0.000308852 0.000335532 0.000041214 30 H -0.000035590 -0.000450890 0.000031007 31 H -0.000450352 -0.000259954 -0.000016169 $VIB IVIB= 2 IATOM= 14 ICOORD= 3 E= -146.8777584399 -4.294673360E-04-5.200058696E-04 5.632445107E-04-8.025505145E-04 3.736637149E-04 -1.467475723E-03-2.821632066E-05-5.388709758E-04 3.944104315E-04-1.031763131E-04 -4.568831317E-04 3.385796132E-04 2.548496216E-04-7.201532061E-04-7.549165974E-04 2.422606332E-04 1.971657911E-04 8.806301374E-04-1.631730314E-05 1.276251436E-04 -5.351962473E-04 4.482690652E-04 6.723384515E-04-1.504392222E-03 1.412627628E-04 2.515422309E-05 1.892517628E-03-1.125836760E-04 5.383614280E-04-1.205569563E-03 6.085278461E-05-6.380580249E-05-3.106899245E-04-3.499913837E-05-1.942003806E-04 2.819899430E-04 9.655329102E-05 5.598227902E-04-1.723717376E-04-3.018532281E-04 5.327469666E-04-5.948640573E-04 9.704741651E-05-5.198596446E-04 1.427620293E-03 4.613491149E-04-8.743258219E-05-2.461961219E-03 4.628479413E-04 2.055290305E-04 1.886136253E-03-1.620013449E-05 3.459328597E-04-4.187689017E-05 2.556001820E-04 5.172160658E-04 7.113939132E-04 1.082036163E-04 4.786506693E-04-3.051115380E-04 1.601488811E-04-1.932614030E-04 5.156458483E-04 1.019139335E-04-3.290554356E-04 -1.814570437E-04 1.151841625E-04-2.690298077E-04 2.610540137E-04-2.987851417E-04 -1.633793685E-04 7.609232308E-04 1.860771888E-04-4.701639004E-04 7.630277789E-05 -6.570433301E-04-2.405614542E-05 1.358864474E-04 4.462920982E-04-2.158710030E-05 -4.900345179E-04-4.272541032E-05 3.728495014E-04-1.564694813E-04-3.088523386E-04 3.355323585E-04 4.121402527E-05-3.559047975E-05-4.508899899E-04 3.100657702E-05 -4.503520287E-04-2.599542504E-04-1.616887989E-05 -2.572761207E+00-5.101101398E-01 9.468413859E-02 1 ATOM 15 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.712670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 17.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.6 SECONDS, CPU UTILIZATION IS 73.87% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.6 SECONDS, CPU UTILIZATION IS 73.91% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776959427 -146.8776959427 0.002191513 0.000614675 0 0 2 1 -146.8777200574 -0.0000241147 0.001207244 0.000160670 0 0 3 2 -146.8777234407 -0.0000033833 0.000577315 0.000087206 0 0 4 3 -146.8777237866 -0.0000003459 0.001052734 0.000071266 0 0 5 4 -146.8777240947 -0.0000003081 0.000489782 0.000030869 0 0 6 5 -146.8777241674 -0.0000000727 0.000619504 0.000018071 0 0 7 6 -146.8777242299 -0.0000000624 0.000375920 0.000017671 0 0 8 7 -146.8777242615 -0.0000000316 0.000390894 0.000015979 0 0 9 8 -146.8777242918 -0.0000000303 0.000320324 0.000011935 0 0 10 9 -146.8777243103 -0.0000000185 0.000213470 0.000009856 0 0 11 10 -146.8777243199 -0.0000000096 0.000081214 0.000005872 0 0 12 11 -146.8777243233 -0.0000000034 0.000059183 0.000004258 0 0 13 12 -146.8777243248 -0.0000000016 0.000060629 0.000003129 0 0 14 13 -146.8777243258 -0.0000000009 0.000050421 0.000002092 0 0 15 14 -146.8777243263 -0.0000000005 0.000028660 0.000001679 0 0 16 15 -146.8777243264 -0.0000000002 0.000015976 0.000001079 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-PM6 ENERGY IS -146.8777243264 AFTER 16 ITERATIONS HEAT OF FORMATION IS -186.35552 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.472 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 17.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.7 SECONDS, CPU UTILIZATION IS 73.99% STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.7 SECONDS, CPU UTILIZATION IS 74.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430748 -0.000519860 0.000563593 2 C -0.000800902 0.000372979 -0.001468683 3 C -0.000027799 -0.000541089 0.000394948 4 C -0.000104583 -0.000452782 0.000337881 5 C 0.000256119 -0.000720714 -0.000754013 6 C 0.000257912 0.000194057 0.000884133 7 C -0.000022856 0.000129468 -0.000534402 8 C 0.000444689 0.000679344 -0.001506502 9 C 0.000142715 -0.000017188 0.001899080 10 C -0.000092270 0.000567140 -0.001179262 11 O 0.000054733 -0.000066674 -0.000302940 12 C 0.000792275 -0.000499108 -0.000300077 13 O 0.000095082 0.000557703 -0.000171942 14 C 0.002127542 0.002211890 0.000666714 15 C -0.006843482 -0.000860034 0.000903277 16 C 0.001056801 -0.000679318 -0.002467680 17 C 0.000305579 -0.000083128 0.001894129 18 C 0.000099672 0.000654945 0.000015520 19 O 0.000256665 0.000511943 0.000712663 20 O 0.000100798 0.000482102 -0.000302013 21 O 0.000392368 0.000179010 0.000563928 22 O 0.002808772 -0.001226080 -0.000136449 23 H 0.000116028 -0.000268576 0.000260904 24 H -0.000297811 -0.000162327 0.000760888 25 H 0.000186856 -0.000469534 0.000076056 26 H -0.000617262 0.000153965 -0.000250214 27 H 0.000473463 -0.000031689 -0.000490631 28 H -0.000032609 0.000368912 -0.000116341 29 H -0.000312029 0.000335857 0.000042782 30 H -0.000070644 -0.000346803 0.000028429 31 H -0.000315075 -0.000454413 -0.000023776 $VIB IVIB= 2 IATOM= 15 ICOORD= 1 E= -146.8777243264 -4.307482963E-04-5.198595135E-04 5.635929129E-04-8.009023032E-04 3.729788500E-04 -1.468683358E-03-2.779945727E-05-5.410887094E-04 3.949478141E-04-1.045825816E-04 -4.527815126E-04 3.378807272E-04 2.561189424E-04-7.207136916E-04-7.540133769E-04 2.579116857E-04 1.940574688E-04 8.841334207E-04-2.285562516E-05 1.294677575E-04 -5.344019081E-04 4.446892133E-04 6.793438489E-04-1.506502258E-03 1.427150776E-04 -1.718799942E-05 1.899080011E-03-9.226955293E-05 5.671395838E-04-1.179262108E-03 5.473326965E-05-6.667386866E-05-3.029398835E-04 7.922752003E-04-4.991076095E-04 -3.000767988E-04 9.508225406E-05 5.577025502E-04-1.719424312E-04 2.127541724E-03 2.211889794E-03 6.667144496E-04-6.843482412E-03-8.600344267E-04 9.032769541E-04 1.056801451E-03-6.793183462E-04-2.467679809E-03 3.055788405E-04-8.312760099E-05 1.894129214E-03 9.967199745E-05 6.549452854E-04 1.552010818E-05 2.566652330E-04 5.119425879E-04 7.126633387E-04 1.007982531E-04 4.821021298E-04-3.020128458E-04 3.923679790E-04 1.790104904E-04 5.639276645E-04 2.808772225E-03-1.226080402E-03 -1.364494665E-04 1.160281807E-04-2.685762666E-04 2.609035062E-04-2.978105011E-04 -1.623267034E-04 7.608884644E-04 1.868561338E-04-4.695335106E-04 7.605594254E-05 -6.172619873E-04 1.539652545E-04-2.502140304E-04 4.734628145E-04-3.168852189E-05 -4.906305437E-04-3.260949361E-05 3.689124987E-04-1.163405625E-04-3.120293243E-04 3.358566821E-04 4.278186506E-05-7.064438424E-05-3.468026662E-04 2.842852647E-05 -3.150745560E-04-4.544134327E-04-2.377554132E-05 -2.575333022E+00-5.084076870E-01 8.866835874E-02 1 ATOM 15 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.926855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.7 SECONDS, CPU UTILIZATION IS 74.04% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.7 SECONDS, CPU UTILIZATION IS 74.05% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776935713 -146.8776935713 0.001916539 0.000540124 0 0 2 1 -146.8777140076 -0.0000204363 0.001964379 0.000233688 0 0 3 2 -146.8777184455 -0.0000044379 0.000880147 0.000140291 0 0 4 3 -146.8777191360 -0.0000006904 0.001169994 0.000085379 0 0 5 4 -146.8777196431 -0.0000005072 0.000173645 0.000015897 0 0 6 5 -146.8777196823 -0.0000000392 0.000181831 0.000012680 0 0 7 6 -146.8777196977 -0.0000000154 0.000185698 0.000013624 0 0 8 7 -146.8777197070 -0.0000000093 0.000277321 0.000011372 0 0 9 8 -146.8777197173 -0.0000000104 0.000216463 0.000007179 0 0 10 9 -146.8777197244 -0.0000000070 0.000151612 0.000006314 0 0 11 10 -146.8777197289 -0.0000000045 0.000105630 0.000004911 0 0 12 11 -146.8777197310 -0.0000000021 0.000064577 0.000003099 0 0 13 12 -146.8777197318 -0.0000000009 0.000029725 0.000002199 0 0 14 13 -146.8777197321 -0.0000000003 0.000012501 0.000001232 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777197321 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35264 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.483 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 17.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.8 SECONDS, CPU UTILIZATION IS 74.11% STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.8 SECONDS, CPU UTILIZATION IS 74.12% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000425460 -0.000521374 0.000563419 2 C -0.000810035 0.000375269 -0.001468426 3 C -0.000026420 -0.000535816 0.000395000 4 C -0.000102373 -0.000463115 0.000337566 5 C 0.000260662 -0.000717400 -0.000754067 6 C 0.000228196 0.000187596 0.000884606 7 C -0.000011756 0.000129447 -0.000534566 8 C 0.000419736 0.000645358 -0.001506370 9 C 0.000161835 0.000122407 0.001898437 10 C -0.000236624 0.000412302 -0.001179395 11 O 0.000088413 -0.000065853 -0.000303082 12 C 0.000532054 -0.000748121 -0.000301339 13 O 0.000100150 0.000562758 -0.000171968 14 C 0.000461813 0.002351215 0.000662545 15 C -0.000210815 -0.007133382 0.000923630 16 C 0.000727534 0.002445820 -0.002477023 17 C -0.000556768 0.000452155 0.001888513 18 C 0.000280043 0.000889623 0.000017236 19 O 0.000258360 0.000535775 0.000712573 20 O 0.000112324 0.000491262 -0.000301976 21 O 0.000447987 0.000339855 0.000560432 22 O -0.000403901 0.000553706 -0.000137845 23 H 0.000113151 -0.000269915 0.000260983 24 H -0.000299502 -0.000161855 0.000760890 25 H 0.000184212 -0.000471630 0.000076111 26 H -0.000367866 0.000265120 -0.000249242 27 H 0.000440628 -0.000004046 -0.000489307 28 H -0.000047938 0.000372710 -0.000115751 29 H -0.000305052 0.000329301 0.000042769 30 H -0.000008464 -0.000453089 0.000028617 31 H -0.001004124 0.000083917 -0.000022971 $VIB IVIB= 2 IATOM= 15 ICOORD= 2 E= -146.8777197321 -4.254603313E-04-5.213741535E-04 5.634185989E-04-8.100351258E-04 3.752694152E-04 -1.468425868E-03-2.641974424E-05-5.358157042E-04 3.949995166E-04-1.023729207E-04 -4.631152432E-04 3.375660483E-04 2.606621495E-04-7.174001761E-04-7.540673645E-04 2.281960431E-04 1.875960052E-04 8.846059918E-04-1.175578221E-05 1.294466723E-04 -5.345661846E-04 4.197356198E-04 6.453580351E-04-1.506370122E-03 1.618354131E-04 1.224071098E-04 1.898437386E-03-2.366235120E-04 4.123018328E-04-1.179395050E-03 8.841277288E-05-6.585307357E-05-3.030820011E-04 5.320544163E-04-7.481207451E-04 -3.013388898E-04 1.001503789E-04 5.627577311E-04-1.719680377E-04 4.618131165E-04 2.351215290E-03 6.625452545E-04-2.108151403E-04-7.133381623E-03 9.236304336E-04 7.275340443E-04 2.445819758E-03-2.477023258E-03-5.567675236E-04 4.521548443E-04 1.888512984E-03 2.800425962E-04 8.896232458E-04 1.723593256E-05 2.583598115E-04 5.357748338E-04 7.125732052E-04 1.123235095E-04 4.912620781E-04-3.019757939E-04 4.479866579E-04 3.398550601E-04 5.604322776E-04-4.039009893E-04 5.537055333E-04 -1.378449580E-04 1.131505406E-04-2.699149068E-04 2.609834125E-04-2.995024879E-04 -1.618548070E-04 7.608898052E-04 1.842118570E-04-4.716303862E-04 7.611072598E-05 -3.678663587E-04 2.651201824E-04-2.492415142E-04 4.406282614E-04-4.045640022E-06 -4.893065307E-04-4.793750761E-05 3.727098199E-04-1.157514087E-04-3.050516223E-04 3.293006167E-04 4.276921064E-05-8.464200698E-06-4.530887576E-04 2.861702899E-05 -1.004123942E-03 8.391715246E-05-2.297083194E-05 -2.569812320E+00-5.132019239E-01 8.876367995E-02 1 ATOM 15 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.025127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.8 SECONDS, CPU UTILIZATION IS 74.16% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 17.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.8 SECONDS, CPU UTILIZATION IS 74.16% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777384759 -146.8777384759 0.002185822 0.000676958 0 0 2 1 -146.8777566789 -0.0000182030 0.001780335 0.000224814 0 0 3 2 -146.8777615114 -0.0000048325 0.000386126 0.000079043 0 0 4 3 -146.8777617273 -0.0000002158 0.000319539 0.000035415 0 0 5 4 -146.8777617986 -0.0000000713 0.000048383 0.000010266 0 0 6 5 -146.8777618025 -0.0000000039 0.000043329 0.000005268 0 0 7 6 -146.8777618040 -0.0000000016 0.000009682 0.000001792 0 0 8 7 -146.8777618042 -0.0000000002 0.000011171 0.000001318 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777618042 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.37904 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 17.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.9 SECONDS, CPU UTILIZATION IS 74.20% STEP CPU TIME = 0.02 TOTAL CPU TIME = 17.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.9 SECONDS, CPU UTILIZATION IS 74.26% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429473 -0.000520013 0.000563618 2 C -0.000802535 0.000373771 -0.001468787 3 C -0.000028295 -0.000538828 0.000395172 4 C -0.000103037 -0.000456953 0.000337449 5 C 0.000254794 -0.000720256 -0.000754207 6 C 0.000242122 0.000197456 0.000884846 7 C -0.000016252 0.000127495 -0.000534064 8 C 0.000448333 0.000672309 -0.001504294 9 C 0.000141126 0.000025002 0.001897701 10 C -0.000115385 0.000538557 -0.001215449 11 O 0.000061042 -0.000064147 -0.000304053 12 C -0.000039289 -0.000194967 -0.000320071 13 O 0.000096579 0.000559827 -0.000171831 14 C -0.000281732 0.000536842 0.001177647 15 C 0.000079143 -0.000511837 -0.000170694 16 C 0.000467345 -0.000103617 -0.001964543 17 C 0.000456279 0.000206087 0.001887389 18 C -0.000014216 0.000351732 0.000020177 19 O 0.000255606 0.000517259 0.000712497 20 O 0.000108152 0.000478629 -0.000303094 21 O 0.000161104 -0.000191299 0.000517130 22 O 0.000104944 -0.000332456 0.000133891 23 H 0.000115167 -0.000269034 0.000260892 24 H -0.000298798 -0.000163396 0.000760737 25 H 0.000186063 -0.000470167 0.000076012 26 H -0.000656866 -0.000024321 -0.000314958 27 H 0.000445926 -0.000021475 -0.000541421 28 H -0.000042897 0.000372649 -0.000122162 29 H -0.000308900 0.000335474 0.000044324 30 H -0.000035920 -0.000450382 0.000019561 31 H -0.000450131 -0.000259943 0.000000585 $VIB IVIB= 2 IATOM= 15 ICOORD= 3 E= -146.8777618042 -4.294730239E-04-5.200134081E-04 5.636183743E-04-8.025349117E-04 3.737712842E-04 -1.468786531E-03-2.829463726E-05-5.388282389E-04 3.951721706E-04-1.030374504E-04 -4.569525436E-04 3.374486869E-04 2.547943035E-04-7.202555393E-04-7.542072988E-04 2.421218670E-04 1.974555714E-04 8.848461920E-04-1.625163340E-05 1.274953931E-04 -5.340644703E-04 4.483331370E-04 6.723091264E-04-1.504294365E-03 1.411259997E-04 2.500232399E-05 1.897700959E-03-1.153852256E-04 5.385574612E-04-1.215448583E-03 6.104220473E-05-6.414693897E-05-3.040532803E-04-3.928904504E-05-1.949670111E-04 -3.200710604E-04 9.657912814E-05 5.598268591E-04-1.718310542E-04-2.817320335E-04 5.368418130E-04 1.177646869E-03 7.914344036E-05-5.118368882E-04-1.706935059E-04 4.673451083E-04-1.036173787E-04-1.964542607E-03 4.562790322E-04 2.060873334E-04 1.887389433E-03-1.421569611E-05 3.517315988E-04 2.017731611E-05 2.556056629E-04 5.172587752E-04 7.124965672E-04 1.081521362E-04 4.786292578E-04-3.030941310E-04 1.611037325E-04-1.912988487E-04 5.171301370E-04 1.049440596E-04-3.324557024E-04 1.338913106E-04 1.151670579E-04-2.690338645E-04 2.608916588E-04-2.987981849E-04 -1.633964920E-04 7.607366486E-04 1.860626876E-04-4.701668220E-04 7.601189151E-05 -6.568656973E-04-2.432051700E-05-3.149582712E-04 4.459258855E-04-2.147487694E-05 -5.414214855E-04-4.289741046E-05 3.726494992E-04-1.221619242E-04-3.088995553E-04 3.354740920E-04 4.432372194E-05-3.592043448E-05-4.503823975E-04 1.956114180E-05 -4.501305038E-04-2.599429207E-04 5.854898364E-07 -2.572717754E+00-5.100876906E-01 8.607220296E-02 1 ATOM 16 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.533035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 17.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.9 SECONDS, CPU UTILIZATION IS 74.19% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 17.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.9 SECONDS, CPU UTILIZATION IS 74.19% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777008363 -146.8777008363 0.002095702 0.000634541 0 0 2 1 -146.8777232682 -0.0000224320 0.001392753 0.000205204 0 0 3 2 -146.8777265565 -0.0000032882 0.000676232 0.000133011 0 0 4 3 -146.8777270008 -0.0000004443 0.001099388 0.000091056 0 0 5 4 -146.8777273795 -0.0000003788 0.000353506 0.000031173 0 0 6 5 -146.8777274433 -0.0000000638 0.000415486 0.000024435 0 0 7 6 -146.8777274915 -0.0000000481 0.000348068 0.000018008 0 0 8 7 -146.8777275233 -0.0000000318 0.000500117 0.000021293 0 0 9 8 -146.8777275581 -0.0000000348 0.000410160 0.000018377 0 0 10 9 -146.8777275788 -0.0000000206 0.000214974 0.000010773 0 0 11 10 -146.8777275878 -0.0000000091 0.000054465 0.000005094 0 0 12 11 -146.8777275906 -0.0000000027 0.000043416 0.000003289 0 0 13 12 -146.8777275916 -0.0000000011 0.000042868 0.000002352 0 0 14 13 -146.8777275922 -0.0000000006 0.000037999 0.000001407 0 0 15 14 -146.8777275925 -0.0000000003 0.000026208 0.000000870 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-PM6 ENERGY IS -146.8777275925 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.35757 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.471 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 17.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.0 SECONDS, CPU UTILIZATION IS 74.31% STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.0 SECONDS, CPU UTILIZATION IS 74.32% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000433725 -0.000518242 0.000563678 2 C -0.000794685 0.000372054 -0.001468748 3 C -0.000030882 -0.000540688 0.000394982 4 C -0.000102340 -0.000452514 0.000337898 5 C 0.000248274 -0.000722100 -0.000754104 6 C 0.000254945 0.000206860 0.000884520 7 C -0.000021433 0.000125811 -0.000534481 8 C 0.000472896 0.000691741 -0.001506614 9 C 0.000120197 -0.000069798 0.001899414 10 C -0.000016334 0.000669289 -0.001179169 11 O 0.000036348 -0.000066062 -0.000303160 12 C 0.000062995 -0.000639655 -0.000304330 13 O 0.000093550 0.000557671 -0.000171947 14 C -0.000553838 0.000709149 0.000659399 15 C 0.000682857 -0.000260913 0.000916555 16 C -0.006573676 -0.000001921 -0.002471881 17 C 0.002871190 -0.001229496 0.001874047 18 C 0.000895505 0.001014020 0.000016171 19 O 0.000253474 0.000504409 0.000712725 20 O 0.000102510 0.000482494 -0.000302098 21 O 0.002321039 0.000852336 0.000578429 22 O 0.000322290 -0.000805518 -0.000135621 23 H 0.000116912 -0.000268356 0.000260892 24 H -0.000298147 -0.000165294 0.000760773 25 H 0.000187646 -0.000469047 0.000076055 26 H -0.000632838 -0.000009504 -0.000250067 27 H 0.000542328 -0.000222366 -0.000491451 28 H -0.000022732 0.000381487 -0.000115672 29 H -0.000310144 0.000338352 0.000042808 30 H 0.000589316 -0.000230312 0.000034235 31 H -0.000383498 -0.000233889 -0.000023237 $VIB IVIB= 2 IATOM= 16 ICOORD= 1 E= -146.8777275925 -4.337250370E-04-5.182422137E-04 5.636781757E-04-7.946847105E-04 3.720541665E-04 -1.468747858E-03-3.088233039E-05-5.406877011E-04 3.949817094E-04-1.023399308E-04 -4.525144670E-04 3.378976347E-04 2.482742705E-04-7.220995416E-04-7.541043034E-04 2.549447854E-04 2.068601378E-04 8.845197521E-04-2.143265918E-05 1.258107437E-04 -5.344811410E-04 4.728963193E-04 6.917407965E-04-1.506613938E-03 1.201967829E-04 -6.979750849E-05 1.899413845E-03-1.633397037E-05 6.692885239E-04-1.179169187E-03 3.634777878E-05-6.606237312E-05-3.031597246E-04 6.299545389E-05-6.396546246E-04 -3.043301260E-04 9.355014084E-05 5.576714763E-04-1.719471307E-04-5.538383040E-04 7.091489726E-04 6.593988514E-04 6.828565198E-04-2.609130405E-04 9.165549369E-04 -6.573675736E-03-1.921037923E-06-2.471881468E-03 2.871189521E-03-1.229495938E-03 1.874047074E-03 8.955048292E-04 1.014019562E-03 1.617103630E-05 2.534740996E-04 5.044089493E-04 7.127247074E-04 1.025104479E-04 4.824944158E-04-3.020975083E-04 2.321039475E-03 8.523364759E-04 5.784293355E-04 3.222896917E-04-8.055183582E-04 -1.356212693E-04 1.169121123E-04-2.683558318E-04 2.608921457E-04-2.981470822E-04 -1.652936537E-04 7.607731951E-04 1.876457556E-04-4.690466215E-04 7.605481991E-05 -6.328378839E-04-9.503714032E-06-2.500667521E-04 5.423280019E-04-2.223655688E-04 -4.914509716E-04-2.273216293E-05 3.814874587E-04-1.156722010E-04-3.101440062E-04 3.383519327E-04 4.280845349E-05 5.893155963E-04-2.303122749E-04 3.423506605E-05 -3.834977687E-04-2.338891428E-04-2.323716111E-05 -2.578330718E+00-5.103953753E-01 8.866169173E-02 1 ATOM 16 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.611583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 17.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.0 SECONDS, CPU UTILIZATION IS 74.33% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 17.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.0 SECONDS, CPU UTILIZATION IS 74.33% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776958809 -146.8776958809 0.002452813 0.000598778 0 0 2 1 -146.8777189392 -0.0000230583 0.001840099 0.000290729 0 0 3 2 -146.8777237217 -0.0000047825 0.000786629 0.000176173 0 0 4 3 -146.8777243688 -0.0000006471 0.001023137 0.000110297 0 0 5 4 -146.8777248125 -0.0000004437 0.000223343 0.000020961 0 0 6 5 -146.8777248548 -0.0000000423 0.000180599 0.000011119 0 0 7 6 -146.8777248719 -0.0000000171 0.000132442 0.000011001 0 0 8 7 -146.8777248786 -0.0000000068 0.000199605 0.000009284 0 0 9 8 -146.8777248861 -0.0000000074 0.000203649 0.000006102 0 0 10 9 -146.8777248921 -0.0000000060 0.000190244 0.000005345 0 0 11 10 -146.8777248969 -0.0000000047 0.000096229 0.000003832 0 0 12 11 -146.8777248988 -0.0000000020 0.000030920 0.000002006 0 0 13 12 -146.8777248994 -0.0000000006 0.000015435 0.000001087 0 0 14 13 -146.8777248996 -0.0000000002 0.000010893 0.000000637 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-PM6 ENERGY IS -146.8777248996 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35588 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.474 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.13 TOTAL CPU TIME = 18.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.6 SECONDS, CPU UTILIZATION IS 73.20% STEP CPU TIME = 0.02 TOTAL CPU TIME = 18.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.6 SECONDS, CPU UTILIZATION IS 73.25% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000433933 -0.000518116 0.000563676 2 C -0.000794855 0.000371016 -0.001468732 3 C -0.000030477 -0.000541052 0.000394949 4 C -0.000103658 -0.000451428 0.000337976 5 C 0.000250099 -0.000720969 -0.000754114 6 C 0.000253221 0.000206537 0.000884455 7 C -0.000021995 0.000126248 -0.000534492 8 C 0.000479247 0.000697748 -0.001506449 9 C 0.000108212 -0.000023630 0.001899313 10 C -0.000046123 0.000612348 -0.001179679 11 O 0.000036906 -0.000069895 -0.000303044 12 C -0.000429919 0.000251431 -0.000304679 13 O 0.000093008 0.000557500 -0.000171960 14 C 0.000751393 0.001021930 0.000664287 15 C -0.000507771 0.002117476 0.000892113 16 C 0.000510731 -0.006570993 -0.002467610 17 C -0.000028540 0.001613250 0.001905592 18 C -0.000311886 -0.000301644 0.000010240 19 O 0.000251601 0.000500486 0.000712679 20 O 0.000113690 0.000461842 -0.000302250 21 O 0.001553421 0.001401970 0.000578342 22 O -0.000264969 0.000088807 -0.000138659 23 H 0.000117284 -0.000268132 0.000260885 24 H -0.000298081 -0.000165056 0.000760785 25 H 0.000187913 -0.000468725 0.000076063 26 H -0.000654261 -0.000007770 -0.000249045 27 H 0.000130808 0.000190825 -0.000490247 28 H -0.000018870 0.000385921 -0.000117183 29 H -0.000310447 0.000343697 0.000042832 30 H -0.000115521 -0.000575015 0.000027086 31 H -0.000466230 -0.000266608 -0.000023132 $VIB IVIB= 2 IATOM= 16 ICOORD= 2 E= -146.8777248996 -4.339327958E-04-5.181156625E-04 5.636759230E-04-7.948546369E-04 3.710162988E-04 -1.468732084E-03-3.047727354E-05-5.410516516E-04 3.949490740E-04-1.036575033E-04 -4.514278939E-04 3.379762676E-04 2.500994366E-04-7.209693474E-04-7.541143891E-04 2.532212212E-04 2.065369809E-04 8.844550669E-04-2.199528971E-05 1.262484215E-04 -5.344916203E-04 4.792470029E-04 6.977480006E-04-1.506448777E-03 1.082116052E-04 -2.362998465E-05 1.899313449E-03-4.612337393E-05 6.123482713E-04-1.179678894E-03 3.690595918E-05-6.989525543E-05-3.030437716E-04-4.299188570E-04 2.514309082E-04 -3.046787317E-04 9.300761620E-05 5.574995636E-04-1.719597283E-04 7.513934629E-04 1.021929830E-03 6.642874138E-04-5.077709095E-04 2.117475646E-03 8.921128422E-04 5.107310218E-04-6.570992770E-03-2.467610445E-03-2.853982782E-05 1.613250037E-03 1.905591919E-03-3.118860065E-04-3.016443334E-04 1.023957244E-05 2.516006784E-04 5.004863277E-04 7.126788578E-04 1.136901199E-04 4.618419717E-04-3.022502503E-04 1.553421112E-03 1.401969881E-03 5.783423084E-04-2.649685514E-04 8.880675295E-05 -1.386591584E-04 1.172837257E-04-2.681317948E-04 2.608848590E-04-2.980813978E-04 -1.650560587E-04 7.607850843E-04 1.879134260E-04-4.687250328E-04 7.606341460E-05 -6.542606079E-04-7.769949027E-06-2.490447366E-04 1.308077950E-04 1.908251882E-04 -4.902470508E-04-1.886974046E-05 3.859210558E-04-1.171828423E-04-3.104467991E-04 3.436972422E-04 4.283184924E-05-1.155206873E-04-5.750151240E-04 2.708612486E-05 -4.662299253E-04-2.666075190E-04-2.313154648E-05 -2.575217181E+00-5.142423612E-01 8.872380179E-02 1 ATOM 16 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.042773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.6 SECONDS, CPU UTILIZATION IS 73.26% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 18.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.6 SECONDS, CPU UTILIZATION IS 73.26% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777041763 -146.8777041763 0.002057785 0.000546269 0 0 2 1 -146.8777226701 -0.0000184938 0.001645828 0.000236429 0 0 3 2 -146.8777274721 -0.0000048020 0.000377184 0.000064927 0 0 4 3 -146.8777276876 -0.0000002155 0.000320436 0.000030458 0 0 5 4 -146.8777277610 -0.0000000734 0.000044112 0.000009499 0 0 6 5 -146.8777277652 -0.0000000042 0.000037108 0.000004970 0 0 7 6 -146.8777277670 -0.0000000018 0.000010601 0.000001889 0 0 8 7 -146.8777277672 -0.0000000002 0.000016249 0.000001487 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777277672 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.35768 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 18.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.7 SECONDS, CPU UTILIZATION IS 73.29% STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.7 SECONDS, CPU UTILIZATION IS 73.30% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429631 -0.000519918 0.000563722 2 C -0.000802291 0.000373606 -0.001468942 3 C -0.000028423 -0.000538797 0.000395332 4 C -0.000102965 -0.000456903 0.000337423 5 C 0.000254595 -0.000720139 -0.000753796 6 C 0.000242039 0.000197548 0.000884082 7 C -0.000016337 0.000127499 -0.000534144 8 C 0.000449770 0.000673118 -0.001506738 9 C 0.000138808 0.000027211 0.001898585 10 C -0.000115776 0.000536385 -0.001185820 11 O 0.000060930 -0.000064333 -0.000301915 12 C -0.000042768 -0.000189122 -0.000289775 13 O 0.000096476 0.000559821 -0.000171761 14 C -0.000279515 0.000539191 0.000661938 15 C 0.000081702 -0.000547216 0.001407618 16 C 0.000453331 -0.000096534 -0.003605893 17 C 0.000441319 0.000216168 0.002442483 18 C -0.000014859 0.000344010 -0.000001827 19 O 0.000255373 0.000516772 0.000712948 20 O 0.000109533 0.000477493 -0.000302013 21 O 0.000184592 -0.000173358 0.000848154 22 O 0.000107603 -0.000332064 -0.000167499 23 H 0.000115223 -0.000269009 0.000260834 24 H -0.000298810 -0.000163484 0.000760564 25 H 0.000186112 -0.000470126 0.000075961 26 H -0.000656485 -0.000024690 -0.000302637 27 H 0.000445456 -0.000021082 -0.000553700 28 H -0.000042379 0.000373114 -0.000168133 29 H -0.000308891 0.000335892 0.000043043 30 H -0.000032807 -0.000451883 0.000054309 31 H -0.000450925 -0.000259170 -0.000032403 $VIB IVIB= 2 IATOM= 16 ICOORD= 3 E= -146.8777277672 -4.296308252E-04-5.199184645E-04 5.637220432E-04-8.022910441E-04 3.736062163E-04 -1.468941593E-03-2.842328133E-05-5.387972786E-04 3.953323785E-04-1.029653773E-04 -4.569032015E-04 3.374226795E-04 2.545951520E-04-7.201392372E-04-7.537959077E-04 2.420386516E-04 1.975477023E-04 8.840818777E-04-1.633668063E-05 1.274994977E-04 -5.341444534E-04 4.497699133E-04 6.731183606E-04-1.506737890E-03 1.388077453E-04 2.721068494E-05 1.898584750E-03-1.157756747E-04 5.363854550E-04-1.185819756E-03 6.093030320E-05-6.433320994E-05-3.019148916E-04-4.276815230E-05-1.891216376E-04 -2.897754842E-04 9.647561645E-05 5.598212383E-04-1.717609995E-04-2.795147319E-04 5.391913346E-04 6.619381539E-04 8.170210975E-05-5.472155992E-04 1.407618293E-03 4.533306145E-04-9.653440390E-05-3.605893269E-03 4.413186021E-04 2.161677952E-04 2.442482980E-03-1.485874911E-05 3.440100940E-04-1.827091312E-06 2.553729424E-04 5.167719018E-04 7.129479297E-04 1.095333012E-04 4.774933920E-04-3.020125235E-04 1.845919035E-04-1.733581981E-04 8.481541129E-04 1.076031913E-04-3.320639902E-04 -1.674992643E-04 1.152234696E-04-2.690090243E-04 2.608335369E-04-2.988100217E-04 -1.634837742E-04 7.605638690E-04 1.861121042E-04-4.701259948E-04 7.596097149E-05 -6.564853028E-04-2.469027784E-05-3.026365448E-04 4.454561871E-04-2.108232610E-05 -5.537001817E-04-4.237856985E-05 3.731143821E-04-1.681333562E-04-3.088910070E-04 3.358916415E-04 4.304323253E-05-3.280746011E-05-4.518827836E-04 5.430947782E-05 -4.509249293E-04-2.591702948E-04-3.240308079E-05 -2.572885824E+00-5.101906286E-01 8.253323348E-02 1 ATOM 17 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.143605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.7 SECONDS, CPU UTILIZATION IS 73.31% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 18.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.7 SECONDS, CPU UTILIZATION IS 73.31% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777069516 -146.8777069516 0.001945035 0.000414316 0 0 2 1 -146.8777243092 -0.0000173576 0.002386155 0.000290454 0 0 3 2 -146.8777293096 -0.0000050003 0.001107744 0.000184882 0 0 4 3 -146.8777302112 -0.0000009016 0.001372901 0.000117089 0 0 5 4 -146.8777308357 -0.0000006246 0.000165306 0.000019690 0 0 6 5 -146.8777308745 -0.0000000388 0.000126290 0.000012085 0 0 7 6 -146.8777308870 -0.0000000124 0.000142424 0.000009960 0 0 8 7 -146.8777308947 -0.0000000077 0.000212287 0.000007930 0 0 9 8 -146.8777309031 -0.0000000084 0.000208050 0.000006881 0 0 10 9 -146.8777309096 -0.0000000065 0.000179362 0.000006939 0 0 11 10 -146.8777309138 -0.0000000042 0.000077934 0.000004815 0 0 12 11 -146.8777309155 -0.0000000017 0.000030247 0.000003543 0 0 13 12 -146.8777309161 -0.0000000006 0.000018012 0.000002034 0 0 14 13 -146.8777309163 -0.0000000002 0.000011383 0.000000924 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-PM6 ENERGY IS -146.8777309163 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35966 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.482 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 18.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.8 SECONDS, CPU UTILIZATION IS 73.37% STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.8 SECONDS, CPU UTILIZATION IS 73.38% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000427841 -0.000520496 0.000563487 2 C -0.000806148 0.000373363 -0.001468504 3 C -0.000027330 -0.000537527 0.000394978 4 C -0.000103538 -0.000458837 0.000337725 5 C 0.000259081 -0.000718244 -0.000754101 6 C 0.000235262 0.000192988 0.000884532 7 C -0.000014727 0.000129087 -0.000534552 8 C 0.000438618 0.000663782 -0.001506296 9 C 0.000145386 0.000109946 0.001898678 10 C -0.000210253 0.000401007 -0.001180060 11 O 0.000074895 -0.000068099 -0.000302943 12 C -0.000295097 0.000883891 -0.000301909 13 O 0.000097711 0.000560978 -0.000171962 14 C 0.000381340 0.000597466 0.000665874 15 C -0.000060902 -0.001544405 0.000907769 16 C 0.002788243 -0.000565158 -0.002473755 17 C -0.005892036 -0.000046897 0.001891635 18 C 0.002406017 0.000886787 0.000024224 19 O 0.000254669 0.000522149 0.000712570 20 O 0.000115836 0.000464995 -0.000302163 21 O 0.000900898 -0.000177306 0.000559479 22 O 0.000024580 -0.000279123 -0.000136730 23 H 0.000114580 -0.000269227 0.000260948 24 H -0.000299121 -0.000162394 0.000760874 25 H 0.000185474 -0.000470514 0.000076091 26 H -0.000661152 -0.000021147 -0.000249105 27 H 0.000790077 -0.000128570 -0.000490401 28 H 0.000362139 0.000504796 -0.000115522 29 H -0.000307488 0.000337513 0.000042797 30 H -0.000019888 -0.000381879 0.000028735 31 H -0.000449286 -0.000278928 -0.000022394 $VIB IVIB= 2 IATOM= 17 ICOORD= 1 E= -146.8777309163 -4.278406307E-04-5.204957150E-04 5.634870760E-04-8.061478014E-04 3.733627881E-04 -1.468504357E-03-2.732968432E-05-5.375265364E-04 3.949775835E-04-1.035383612E-04 -4.588365194E-04 3.377252201E-04 2.590809635E-04-7.182440635E-04-7.541008907E-04 2.352618829E-04 1.929884143E-04 8.845319328E-04-1.472684223E-05 1.290873938E-04 -5.345519161E-04 4.386176351E-04 6.637822826E-04-1.506295524E-03 1.453855537E-04 1.099460356E-04 1.898678213E-03-2.102530311E-04 4.010068311E-04-1.180059607E-03 7.489542694E-05-6.809866986E-05-3.029433011E-04-2.950967592E-04 8.838909086E-04 -3.019093778E-04 9.771107837E-05 5.609780653E-04-1.719622928E-04 3.813401353E-04 5.974658124E-04 6.658744178E-04-6.090232584E-05-1.544405367E-03 9.077688789E-04 2.788243190E-03-5.651575755E-04-2.473755085E-03-5.892035787E-03-4.689658754E-05 1.891635415E-03 2.406016545E-03 8.867871126E-04 2.422369764E-05 2.546692347E-04 5.221491065E-04 7.125704081E-04 1.158361041E-04 4.649947021E-04-3.021630380E-04 9.008981833E-04-1.773055557E-04 5.594785706E-04 2.458043443E-05-2.791230954E-04 -1.367303236E-04 1.145798206E-04-2.692271068E-04 2.609483077E-04-2.991205298E-04 -1.623939196E-04 7.608735285E-04 1.854735072E-04-4.705141174E-04 7.609115015E-05 -6.611517750E-04-2.114723730E-05-2.491046652E-04 7.900766208E-04-1.285699437E-04 -4.904005108E-04 3.621390427E-04 5.047963560E-04-1.155217239E-04-3.074883995E-04 3.375130479E-04 4.279743851E-05-1.988771896E-05-3.818787110E-04 2.873501852E-05 -4.492857119E-04-2.789281353E-04-2.239424317E-05 -2.564498226E+00-5.089823594E-01 8.879763824E-02 1 ATOM 17 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.761077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.8 SECONDS, CPU UTILIZATION IS 73.42% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 18.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.8 SECONDS, CPU UTILIZATION IS 73.42% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777168294 -146.8777168294 0.001867501 0.000455473 0 0 2 1 -146.8777284339 -0.0000116045 0.000977357 0.000149268 0 0 3 2 -146.8777301884 -0.0000017545 0.000355385 0.000042073 0 0 4 3 -146.8777302698 -0.0000000813 0.000777999 0.000033759 0 0 5 4 -146.8777303513 -0.0000000816 0.000359949 0.000017975 0 0 6 5 -146.8777303766 -0.0000000253 0.000637327 0.000018959 0 0 7 6 -146.8777304143 -0.0000000377 0.000295260 0.000015209 0 0 8 7 -146.8777304313 -0.0000000170 0.000280622 0.000013299 0 0 9 8 -146.8777304442 -0.0000000129 0.000148421 0.000009748 0 0 10 9 -146.8777304496 -0.0000000054 0.000069943 0.000004919 0 0 11 10 -146.8777304517 -0.0000000022 0.000042498 0.000002918 0 0 12 11 -146.8777304525 -0.0000000008 0.000042001 0.000002204 0 0 13 12 -146.8777304529 -0.0000000004 0.000037707 0.000001428 0 0 14 13 -146.8777304532 -0.0000000002 0.000027312 0.000000876 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777304532 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35937 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.473 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 18.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.9 SECONDS, CPU UTILIZATION IS 73.47% STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.9 SECONDS, CPU UTILIZATION IS 73.48% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000428624 -0.000521464 0.000563525 2 C -0.000803039 0.000377781 -0.001468575 3 C -0.000028623 -0.000539633 0.000394990 4 C -0.000101101 -0.000457421 0.000337668 5 C 0.000253663 -0.000722623 -0.000754101 6 C 0.000239278 0.000198873 0.000884786 7 C -0.000014709 0.000125322 -0.000534591 8 C 0.000435914 0.000664561 -0.001506729 9 C 0.000166352 -0.000017598 0.001899372 10 C -0.000102540 0.000626326 -0.001179531 11 O 0.000061503 -0.000061869 -0.000303214 12 C 0.000123807 0.000311906 -0.000300848 13 O 0.000097387 0.000558989 -0.000171966 14 C -0.000188332 0.000561236 0.000662925 15 C -0.000200456 -0.000274411 0.000912801 16 C -0.000951174 0.001315763 -0.002453482 17 C 0.000254609 -0.005733369 0.001879559 18 C 0.001622526 0.002026346 0.000023860 19 O 0.000258929 0.000522993 0.000712715 20 O 0.000095668 0.000490138 -0.000302036 21 O 0.000273812 -0.000357401 0.000560062 22 O 0.000094932 -0.000273176 -0.000136873 23 H 0.000114479 -0.000269401 0.000260949 24 H -0.000298522 -0.000161911 0.000760857 25 H 0.000185744 -0.000470473 0.000076078 26 H -0.000656712 -0.000027278 -0.000249757 27 H 0.000330901 0.002144354 -0.000500278 28 H -0.000049233 0.000311509 -0.000117146 29 H -0.000309356 0.000331149 0.000042793 30 H -0.000012140 -0.000415318 0.000029407 31 H -0.000464940 -0.000263900 -0.000023220 $VIB IVIB= 2 IATOM= 17 ICOORD= 2 E= -146.8777304532 -4.286244822E-04-5.214635548E-04 5.635251418E-04-8.030390891E-04 3.777814694E-04 -1.468574595E-03-2.862331636E-05-5.396329701E-04 3.949903409E-04-1.011014123E-04 -4.574212862E-04 3.376676381E-04 2.536625131E-04-7.226233226E-04-7.541010199E-04 2.392779734E-04 1.988727798E-04 8.847860244E-04-1.470938270E-05 1.253217907E-04 -5.345912403E-04 4.359135941E-04 6.645609030E-04-1.506728795E-03 1.663518279E-04 -1.759786928E-05 1.899372388E-03-1.025400774E-04 6.263260114E-04-1.179530601E-03 6.150325275E-05-6.186907184E-05-3.032143269E-04 1.238069697E-04 3.119062015E-04 -3.008478694E-04 9.738741092E-05 5.589889130E-04-1.719655461E-04-1.883317044E-04 5.612362006E-04 6.629246406E-04-2.004557344E-04-2.744113954E-04 9.128013278E-04 -9.511744802E-04 1.315762782E-03-2.453481959E-03 2.546087041E-04-5.733369287E-03 1.879559052E-03 1.622525622E-03 2.026346067E-03 2.385997407E-05 2.589285327E-04 5.229928607E-04 7.127148509E-04 9.566826345E-05 4.901377184E-04-3.020355203E-04 2.738119672E-04-3.574006079E-04 5.600619702E-04 9.493173539E-05-2.731763147E-04 -1.368729624E-04 1.144793518E-04-2.694012606E-04 2.609486930E-04-2.985224733E-04 -1.619106276E-04 7.608565393E-04 1.857438484E-04-4.704726911E-04 7.607832642E-05 -6.567116462E-04-2.727834306E-05-2.497574043E-04 3.309013021E-04 2.144354284E-03 -5.002782713E-04-4.923324337E-05 3.115093284E-04-1.171463646E-04-3.093558998E-04 3.311491636E-04 4.279264664E-05-1.214038595E-05-4.153181375E-04 2.940669372E-05 -4.649395417E-04-2.638997335E-04-2.321977291E-05 -2.573472376E+00-5.059461708E-01 8.872127547E-02 1 ATOM 17 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.023913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.9 SECONDS, CPU UTILIZATION IS 73.49% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 18.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.9 SECONDS, CPU UTILIZATION IS 73.49% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777543923 -146.8777543923 0.002087127 0.000474736 0 0 2 1 -146.8777669654 -0.0000125730 0.001634153 0.000216604 0 0 3 2 -146.8777704204 -0.0000034550 0.000288827 0.000057413 0 0 4 3 -146.8777705511 -0.0000001307 0.000209295 0.000028084 0 0 5 4 -146.8777705880 -0.0000000369 0.000022382 0.000005477 0 0 6 5 -146.8777705892 -0.0000000012 0.000021759 0.000003346 0 0 7 6 -146.8777705898 -0.0000000005 0.000004655 0.000000921 0 0 8 7 -146.8777705898 -0.0000000001 0.000005439 0.000000504 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777705898 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.38455 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 18.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.0 SECONDS, CPU UTILIZATION IS 73.56% STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.0 SECONDS, CPU UTILIZATION IS 73.57% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429487 -0.000520035 0.000563307 2 C -0.000802522 0.000373795 -0.001468146 3 C -0.000028298 -0.000538841 0.000394593 4 C -0.000103024 -0.000456921 0.000338109 5 C 0.000254830 -0.000720243 -0.000755019 6 C 0.000242076 0.000197436 0.000885560 7 C -0.000016294 0.000127492 -0.000535086 8 C 0.000448133 0.000672251 -0.001501364 9 C 0.000141410 0.000024749 0.001898626 10 C -0.000115441 0.000539108 -0.001221928 11 O 0.000061017 -0.000064227 -0.000302585 12 C -0.000043159 -0.000190633 -0.000350067 13 O 0.000096571 0.000559802 -0.000172159 14 C -0.000279572 0.000535800 0.000655936 15 C 0.000089288 -0.000527437 0.000906781 16 C 0.000450908 -0.000079754 -0.001910580 17 C 0.000459443 0.000194662 0.000605889 18 C -0.000005843 0.000355409 0.000597453 19 O 0.000255646 0.000517310 0.000711363 20 O 0.000108031 0.000478745 -0.000303562 21 O 0.000161639 -0.000194230 0.000519640 22 O 0.000099068 -0.000329639 -0.000168009 23 H 0.000115166 -0.000269039 0.000261042 24 H -0.000298774 -0.000163367 0.000761187 25 H 0.000186069 -0.000470170 0.000076209 26 H -0.000657000 -0.000024821 -0.000249242 27 H 0.000446129 -0.000025407 -0.000095237 28 H -0.000041535 0.000372851 -0.000170467 29 H -0.000308888 0.000335440 0.000043438 30 H -0.000035513 -0.000450170 0.000016256 31 H -0.000450073 -0.000259914 -0.000031938 $VIB IVIB= 2 IATOM= 17 ICOORD= 3 E= -146.8777705898 -4.294868536E-04-5.200354844E-04 5.633073734E-04-8.025220587E-04 3.737951020E-04 -1.468145898E-03-2.829831322E-05-5.388409702E-04 3.945928642E-04-1.030244551E-04 -4.569207768E-04 3.381085289E-04 2.548297966E-04-7.202431550E-04-7.550190933E-04 2.420759605E-04 1.974357693E-04 8.855598982E-04-1.629402876E-05 1.274919251E-04 -5.350859009E-04 4.481332481E-04 6.722512164E-04-1.501364139E-03 1.414104715E-04 2.474868071E-05 1.898626321E-03-1.154412981E-04 5.391077639E-04-1.221928298E-03 6.101718288E-05-6.422664739E-05-3.025853770E-04-4.315878459E-05-1.906333853E-04 -3.500673015E-04 9.657123989E-05 5.598016057E-04-1.721585273E-04-2.795723697E-04 5.358000386E-04 6.559356314E-04 8.928833401E-05-5.274374127E-04 9.067814456E-04 4.509077186E-04-7.975377172E-05-1.910579544E-03 4.594433277E-04 1.946617580E-04 6.058888644E-04-5.842999066E-06 3.554092208E-04 5.974525005E-04 2.556456173E-04 5.173101796E-04 7.113632491E-04 1.080306128E-04 4.787449825E-04-3.035624152E-04 1.616385095E-04-1.942302513E-04 5.196395234E-04 9.906819532E-05-3.296389244E-04 -1.680091176E-04 1.151655366E-04-2.690385712E-04 2.610422674E-04-2.987739963E-04 -1.633669507E-04 7.611868816E-04 1.860689405E-04-4.701701643E-04 7.620902806E-05 -6.570000900E-04-2.482149385E-05-2.492417502E-04 4.461294236E-04-2.540650774E-05 -9.523712185E-05-4.153493894E-05 3.728506422E-04-1.704665103E-04-3.088877975E-04 3.354395149E-04 4.343848550E-05-3.551265202E-05-4.501695464E-04 1.625568016E-05 -4.500734799E-04-2.599143863E-04-3.193754887E-05 -2.572737249E+00-5.100531505E-01 9.574431611E-02 1 ATOM 18 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.971615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 18.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.0 SECONDS, CPU UTILIZATION IS 73.54% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 18.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.0 SECONDS, CPU UTILIZATION IS 73.54% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777124561 -146.8777124561 0.001752567 0.000529403 0 0 2 1 -146.8777248930 -0.0000124369 0.001129419 0.000138056 0 0 3 2 -146.8777271640 -0.0000022710 0.000512019 0.000080473 0 0 4 3 -146.8777274055 -0.0000002414 0.000919795 0.000057972 0 0 5 4 -146.8777276272 -0.0000002218 0.000195794 0.000014563 0 0 6 5 -146.8777276478 -0.0000000206 0.000222263 0.000011004 0 0 7 6 -146.8777276634 -0.0000000156 0.000183425 0.000010216 0 0 8 7 -146.8777276737 -0.0000000103 0.000321575 0.000008146 0 0 9 8 -146.8777276874 -0.0000000137 0.000244642 0.000007995 0 0 10 9 -146.8777276949 -0.0000000075 0.000102781 0.000005316 0 0 11 10 -146.8777276976 -0.0000000027 0.000027249 0.000002437 0 0 12 11 -146.8777276982 -0.0000000006 0.000025863 0.000001554 0 0 13 12 -146.8777276985 -0.0000000003 0.000029740 0.000001276 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-PM6 ENERGY IS -146.8777276985 AFTER 13 ITERATIONS HEAT OF FORMATION IS -186.35764 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.482 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.13 TOTAL CPU TIME = 18.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.2 SECONDS, CPU UTILIZATION IS 73.30% STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.2 SECONDS, CPU UTILIZATION IS 73.31% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429763 -0.000519581 0.000563550 2 C -0.000801273 0.000374261 -0.001468540 3 C -0.000029979 -0.000537299 0.000395013 4 C -0.000100716 -0.000459121 0.000337672 5 C 0.000252161 -0.000720467 -0.000754153 6 C 0.000231980 0.000207166 0.000885010 7 C -0.000012119 0.000125359 -0.000534661 8 C 0.000462308 0.000678280 -0.001506586 9 C 0.000140274 0.000056841 0.001899235 10 C -0.000059033 0.000800589 -0.001178207 11 O 0.000085076 -0.000041522 -0.000303222 12 C 0.000790776 -0.000843288 -0.000303503 13 O 0.000096839 0.000560741 -0.000171964 14 C -0.000476880 0.000233667 0.000659833 15 C 0.000195762 -0.000229797 0.000911324 16 C 0.001363342 -0.000383764 -0.002460054 17 C 0.002814865 0.001790783 0.001904235 18 C -0.006058327 0.000068546 -0.000005487 19 O 0.000254170 0.000518247 0.000712687 20 O 0.000121435 0.000472017 -0.000302116 21 O 0.000137178 -0.000236294 0.000559511 22 O 0.000163842 -0.000360230 -0.000136906 23 H 0.000114916 -0.000269239 0.000260952 24 H -0.000299877 -0.000165508 0.000760771 25 H 0.000185940 -0.000470246 0.000076096 26 H -0.000627823 -0.000035125 -0.000249360 27 H 0.000482345 0.000112076 -0.000489227 28 H 0.001787973 -0.000368215 -0.000110154 29 H -0.000308772 0.000337530 0.000042774 30 H -0.000022180 -0.000450252 0.000028853 31 H -0.000454439 -0.000246155 -0.000023373 $VIB IVIB= 2 IATOM= 18 ICOORD= 1 E= -146.8777276985 -4.297633736E-04-5.195810316E-04 5.635499746E-04-8.012726643E-04 3.742608466E-04 -1.468540438E-03-2.997896842E-05-5.372986560E-04 3.950130095E-04-1.007164173E-04 -4.591210211E-04 3.376721362E-04 2.521605007E-04-7.204665229E-04-7.541531328E-04 2.319795011E-04 2.071656754E-04 8.850095294E-04-1.211942512E-05 1.253589694E-04 -5.346612934E-04 4.623077825E-04 6.782804467E-04-1.506586453E-03 1.402739125E-04 5.684063607E-05 1.899234890E-03-5.903346996E-05 8.005886433E-04-1.178207337E-03 8.507559720E-05-4.152179187E-05-3.032217479E-04 7.907761664E-04-8.432880536E-04 -3.035031512E-04 9.683888092E-05 5.607407621E-04-1.719640123E-04-4.768796768E-04 2.336670759E-04 6.598329412E-04 1.957623360E-04-2.297974187E-04 9.113238833E-04 1.363342370E-03-3.837636140E-04-2.460053999E-03 2.814865470E-03 1.790783183E-03 1.904234978E-03-6.058326847E-03 6.854582895E-05-5.486796520E-06 2.541702570E-04 5.182466683E-04 7.126871915E-04 1.214353159E-04 4.720170341E-04-3.021157704E-04 1.371779724E-04-2.362944914E-04 5.595113547E-04 1.638421374E-04-3.602298770E-04 -1.369061690E-04 1.149164236E-04-2.692392378E-04 2.609515381E-04-2.998768483E-04 -1.655080159E-04 7.607711471E-04 1.859400638E-04-4.702459123E-04 7.609608706E-05 -6.278232895E-04-3.512457975E-05-2.493602501E-04 4.823451656E-04 1.120764307E-04 -4.892268814E-04 1.787972828E-03-3.682149905E-04-1.101541870E-04-3.087720995E-04 3.375298831E-04 4.277378729E-05-2.218032638E-05-4.502521769E-04 2.885256928E-05 -4.544392736E-04-2.461546917E-04-2.337339898E-05 -2.570868023E+00-5.092407319E-01 8.867958686E-02 1 ATOM 18 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.257924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.3 SECONDS, CPU UTILIZATION IS 73.32% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 18.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.3 SECONDS, CPU UTILIZATION IS 73.32% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777095924 -146.8777095924 0.001844586 0.000500484 0 0 2 1 -146.8777256989 -0.0000161066 0.002150294 0.000214639 0 0 3 2 -146.8777299660 -0.0000042671 0.000949797 0.000123196 0 0 4 3 -146.8777306544 -0.0000006884 0.001253485 0.000075833 0 0 5 4 -146.8777311705 -0.0000005160 0.000245872 0.000029260 0 0 6 5 -146.8777312255 -0.0000000551 0.000439861 0.000027533 0 0 7 6 -146.8777312814 -0.0000000559 0.000535029 0.000020744 0 0 8 7 -146.8777313298 -0.0000000484 0.000643865 0.000017723 0 0 9 8 -146.8777313771 -0.0000000473 0.000396652 0.000019276 0 0 10 9 -146.8777314006 -0.0000000235 0.000192266 0.000014106 0 0 11 10 -146.8777314090 -0.0000000084 0.000069906 0.000007378 0 0 12 11 -146.8777314112 -0.0000000022 0.000030453 0.000003222 0 0 13 12 -146.8777314119 -0.0000000007 0.000016308 0.000001279 0 0 14 13 -146.8777314121 -0.0000000002 0.000009045 0.000000616 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-PM6 ENERGY IS -146.8777314121 AFTER 14 ITERATIONS HEAT OF FORMATION IS -186.35997 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.470 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 18.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.3 SECONDS, CPU UTILIZATION IS 73.41% STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.4 SECONDS, CPU UTILIZATION IS 73.42% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000431695 -0.000521146 0.000563598 2 C -0.000795368 0.000381464 -0.001468645 3 C -0.000032013 -0.000541653 0.000395036 4 C -0.000097310 -0.000455116 0.000337652 5 C 0.000244258 -0.000728453 -0.000754203 6 C 0.000243923 0.000219940 0.000885222 7 C -0.000015209 0.000119072 -0.000534646 8 C 0.000454002 0.000678815 -0.001507031 9 C 0.000165311 -0.000194169 0.001900267 10 C 0.000265864 0.001215038 -0.001176947 11 O 0.000054046 -0.000054364 -0.000303574 12 C -0.000043276 0.002561323 -0.000294784 13 O 0.000095791 0.000556625 -0.000171980 14 C -0.001267821 0.000815380 0.000657622 15 C 0.000392760 0.000024567 0.000914481 16 C 0.001126882 -0.000741428 -0.002467617 17 C 0.000950947 0.001870031 0.001901158 18 C -0.000315034 -0.005709701 0.000000181 19 O 0.000260981 0.000514346 0.000712833 20 O 0.000076144 0.000515960 -0.000302004 21 O 0.000076190 -0.000182914 0.000561595 22 O 0.000109223 -0.000345707 -0.000137193 23 H 0.000115052 -0.000269365 0.000260930 24 H -0.000298214 -0.000163772 0.000760740 25 H 0.000186626 -0.000469958 0.000076059 26 H -0.000663364 -0.000027219 -0.000250368 27 H 0.000710882 0.000271212 -0.000488645 28 H -0.000766050 0.001054506 -0.000117825 29 H -0.000312076 0.000326627 0.000042819 30 H -0.000039066 -0.000469345 0.000028690 31 H -0.000452386 -0.000250596 -0.000023419 $VIB IVIB= 2 IATOM= 18 ICOORD= 2 E= -146.8777314121 -4.316953819E-04-5.211459292E-04 5.635977242E-04-7.953682513E-04 3.814639030E-04 -1.468644930E-03-3.201263747E-05-5.416531993E-04 3.950356719E-04-9.731015625E-05 -4.551164131E-04 3.376522122E-04 2.442583783E-04-7.284525077E-04-7.542034572E-04 2.439230451E-04 2.199401013E-04 8.852221736E-04-1.520864369E-05 1.190724122E-04 -5.346455551E-04 4.540016962E-04 6.788154940E-04-1.507030524E-03 1.653110736E-04 -1.941693880E-04 1.900266822E-03 2.658638693E-04 1.215038075E-03-1.176947467E-03 5.404568812E-05-5.436365818E-05-3.035743306E-04-4.327601213E-05 2.561323399E-03 -2.947844221E-04 9.579052235E-05 5.566247899E-04-1.719799884E-04-1.267820818E-03 8.153796700E-04 6.576220486E-04 3.927601375E-04 2.456739894E-05 9.144808620E-04 1.126882043E-03-7.414280313E-04-2.467617414E-03 9.509473465E-04 1.870030977E-03 1.901157645E-03-3.150338700E-04-5.709700786E-03 1.806901835E-07 2.609806374E-04 5.143458437E-04 7.128329447E-04 7.614418396E-05 5.159602471E-04-3.020038067E-04 7.618988876E-05-1.829143802E-04 5.615953539E-04 1.092229439E-04-3.457065868E-04 -1.371931554E-04 1.150516804E-04-2.693650771E-04 2.609299832E-04-2.982139643E-04 -1.637722609E-04 7.607395777E-04 1.866255294E-04-4.699584526E-04 7.605930967E-05 -6.633644186E-04-2.721889122E-05-2.503680749E-04 7.108823717E-04 2.712117480E-04 -4.886453885E-04-7.660497100E-04 1.054505740E-03-1.178248130E-04-3.120757462E-04 3.266267888E-04 4.281916033E-05-3.906564332E-05-4.693449180E-04 2.869014651E-05 -4.523857817E-04-2.505961083E-04-2.341899919E-05 -2.570195600E+00-5.051837144E-01 8.863935788E-02 1 ATOM 18 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.037959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.4 SECONDS, CPU UTILIZATION IS 73.43% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 18.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.4 SECONDS, CPU UTILIZATION IS 73.43% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777355623 -146.8777355623 0.002052811 0.000452307 0 0 2 1 -146.8777479669 -0.0000124046 0.001595521 0.000222331 0 0 3 2 -146.8777513395 -0.0000033725 0.000267964 0.000050585 0 0 4 3 -146.8777514527 -0.0000001132 0.000187599 0.000024940 0 0 5 4 -146.8777514806 -0.0000000279 0.000011560 0.000002449 0 0 6 5 -146.8777514811 -0.0000000005 0.000009154 0.000001184 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777514811 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37256 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 18.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.4 SECONDS, CPU UTILIZATION IS 73.49% STEP CPU TIME = 0.00 TOTAL CPU TIME = 18.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.4 SECONDS, CPU UTILIZATION IS 73.46% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429485 -0.000520008 0.000563298 2 C -0.000802565 0.000373670 -0.001468137 3 C -0.000028148 -0.000538913 0.000394572 4 C -0.000103306 -0.000456849 0.000338104 5 C 0.000254948 -0.000720115 -0.000754080 6 C 0.000242167 0.000197403 0.000885069 7 C -0.000016333 0.000127532 -0.000535115 8 C 0.000448453 0.000672417 -0.001507896 9 C 0.000140989 0.000025341 0.001885652 10 C -0.000114394 0.000540888 -0.001203907 11 O 0.000060706 -0.000064225 -0.000308846 12 C -0.000041080 -0.000193276 0.000307170 13 O 0.000096561 0.000559840 -0.000172148 14 C -0.000282987 0.000535501 0.000605604 15 C 0.000088842 -0.000521395 0.000918076 16 C 0.000466772 -0.000093841 -0.002477970 17 C 0.000473737 0.000218067 0.002476125 18 C -0.000036145 0.000336461 -0.001338885 19 O 0.000255562 0.000517180 0.000713240 20 O 0.000108352 0.000478485 -0.000302684 21 O 0.000159631 -0.000192728 0.000524612 22 O 0.000100805 -0.000329766 -0.000136662 23 H 0.000115191 -0.000269019 0.000261033 24 H -0.000298740 -0.000163366 0.000761532 25 H 0.000186072 -0.000470162 0.000076192 26 H -0.000656630 -0.000024814 -0.000288141 27 H 0.000446761 -0.000020952 -0.000537981 28 H -0.000040937 0.000371807 0.000285265 29 H -0.000308881 0.000335526 0.000043724 30 H -0.000035553 -0.000451015 0.000016651 31 H -0.000450365 -0.000259674 -0.000023465 $VIB IVIB= 2 IATOM= 18 ICOORD= 3 E= -146.8777514811 -4.294848746E-04-5.200080379E-04 5.632984573E-04-8.025647211E-04 3.736696881E-04 -1.468136574E-03-2.814823776E-05-5.389134540E-04 3.945717269E-04-1.033058550E-04 -4.568486788E-04 3.381035356E-04 2.549477548E-04-7.201154129E-04-7.540803787E-04 2.421669144E-04 1.974025062E-04 8.850691202E-04-1.633305354E-05 1.275317249E-04 -5.351152036E-04 4.484527921E-04 6.724174267E-04-1.507896147E-03 1.409890639E-04 2.534065124E-05 1.885652355E-03-1.143942085E-04 5.408875459E-04-1.203906720E-03 6.070629253E-05-6.422500096E-05-3.088458595E-04-4.107972804E-05-1.932755543E-04 3.071703454E-04 9.656067128E-05 5.598398720E-04-1.721478419E-04-2.829869299E-04 5.355014648E-04 6.056035949E-04 8.884182886E-05-5.213949204E-04 9.180756901E-04 4.667723909E-04-9.384114278E-05-2.477970148E-03 4.737369882E-04 2.180669661E-04 2.476124583E-03-3.614508411E-05 3.364610990E-04-1.338885264E-03 2.555616281E-04 5.171804600E-04 7.132397238E-04 1.083523324E-04 4.784848678E-04-3.026842301E-04 1.596310454E-04-1.927279651E-04 5.246123753E-04 1.008049535E-04-3.297657890E-04 -1.366624606E-04 1.151914211E-04-2.690193055E-04 2.610327360E-04-2.987401922E-04 -1.633661708E-04 7.615319976E-04 1.860717523E-04-4.701617169E-04 7.619242965E-05 -6.566302758E-04-2.481374297E-05-2.881407448E-04 4.467614386E-04-2.095161142E-05 -5.379812440E-04-4.093711056E-05 3.718071634E-04 2.852647660E-04-3.088814611E-04 3.355259544E-04 4.372384002E-05-3.555290419E-05-4.510147780E-04 1.665066576E-05 -4.503646318E-04-2.596741088E-04-2.346512463E-05 -2.572746117E+00-5.101129969E-01 9.196797313E-02 1 ATOM 19 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.558549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 18.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.4 SECONDS, CPU UTILIZATION IS 73.51% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 18.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.4 SECONDS, CPU UTILIZATION IS 73.51% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777420731 -146.8777420731 0.002791708 0.000609367 0 0 2 1 -146.8777551870 -0.0000131139 0.001847057 0.000257006 0 0 3 2 -146.8777574424 -0.0000022555 0.000131860 0.000039713 0 0 4 3 -146.8777574780 -0.0000000356 0.000092887 0.000013469 0 0 5 4 -146.8777574868 -0.0000000088 0.000055481 0.000005873 0 0 6 5 -146.8777574887 -0.0000000019 0.000115245 0.000004422 0 0 7 6 -146.8777574910 -0.0000000023 0.000043533 0.000003378 0 0 8 7 -146.8777574916 -0.0000000006 0.000028790 0.000001645 0 0 9 8 -146.8777574920 -0.0000000004 0.000020838 0.000001241 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777574920 AFTER 9 ITERATIONS HEAT OF FORMATION IS -186.37633 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 18.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.5 SECONDS, CPU UTILIZATION IS 73.54% STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.5 SECONDS, CPU UTILIZATION IS 73.55% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000425335 -0.000522925 0.000563404 2 C -0.000810349 0.000380289 -0.001468429 3 C -0.000018390 -0.000552564 0.000394433 4 C -0.000112698 -0.000429960 0.000338800 5 C 0.000333762 -0.001126197 -0.000755806 6 C 0.000359856 0.000166384 0.000881635 7 C -0.000050860 0.000136867 -0.000534144 8 C 0.000906806 0.000589236 -0.001505896 9 C 0.000303978 0.000384803 0.001902297 10 C -0.000046805 0.000554144 -0.001179780 11 O -0.000008284 -0.000071928 -0.000301749 12 C -0.000052895 -0.000190047 -0.000303417 13 O 0.000079993 0.000555721 -0.000172155 14 C -0.000280642 0.000537327 0.000662005 15 C 0.000087975 -0.000521158 0.000911323 16 C 0.000460934 -0.000094436 -0.002461313 17 C 0.000458574 0.000207556 0.001891943 18 C -0.000015238 0.000354199 0.000014038 19 O -0.000377135 0.000600689 0.000711615 20 O 0.000023345 0.000599538 -0.000301580 21 O 0.000165952 -0.000189717 0.000560365 22 O 0.000101155 -0.000329946 -0.000136831 23 H 0.000112563 -0.000269365 0.000260982 24 H -0.000296478 -0.000159170 0.000761195 25 H 0.000189467 -0.000475497 0.000076020 26 H -0.000658342 -0.000026400 -0.000249796 27 H 0.000446628 -0.000022811 -0.000490331 28 H -0.000039735 0.000371861 -0.000116590 29 H -0.000349250 0.000253896 0.000042063 30 H -0.000037547 -0.000450485 0.000028773 31 H -0.000451005 -0.000259900 -0.000023075 $VIB IVIB= 2 IATOM= 19 ICOORD= 1 E= -146.8777574920 -4.253352148E-04-5.229253691E-04 5.634035803E-04-8.103486275E-04 3.802887596E-04 -1.468428952E-03-1.838998193E-05-5.525640191E-04 3.944327348E-04-1.126983140E-04 -4.299604970E-04 3.388003796E-04 3.337616811E-04-1.126197182E-03-7.558063931E-04 3.598563320E-04 1.663843242E-04 8.816345160E-04-5.086013483E-05 1.368673111E-04 -5.341438468E-04 9.068060494E-04 5.892363472E-04-1.505895662E-03 3.039777695E-04 3.848025382E-04 1.902297414E-03-4.680466200E-05 5.541440988E-04-1.179780357E-03 -8.283863827E-06-7.192767342E-05-3.017492010E-04-5.289459479E-05-1.900473921E-04 -3.034170863E-04 7.999298698E-05 5.557208920E-04-1.721550654E-04-2.806422888E-04 5.373267579E-04 6.620046998E-04 8.797525348E-05-5.211583923E-04 9.113230157E-04 4.609342705E-04-9.443596174E-05-2.461312609E-03 4.585739075E-04 2.075561069E-04 1.891943314E-03-1.523800442E-05 3.541987562E-04 1.403806025E-05-3.771351372E-04 6.006894310E-04 7.116154159E-04 2.334544510E-05 5.995380568E-04-3.015795960E-04 1.659517670E-04-1.897174456E-04 5.603652268E-04 1.011550277E-04-3.299458999E-04 -1.368306466E-04 1.125626614E-04-2.693653343E-04 2.609818193E-04-2.964781628E-04 -1.591703985E-04 7.611950231E-04 1.894668767E-04-4.754974000E-04 7.601988853E-05 -6.583421864E-04-2.640047872E-05-2.497963273E-04 4.466277230E-04-2.281146471E-05 -4.903313732E-04-3.973480971E-05 3.718606962E-04-1.165901366E-04-3.492502985E-04 2.538957732E-04 4.206342987E-05-3.754695125E-05-4.504849325E-04 2.877339950E-05 -4.510045185E-04-2.599000080E-04-2.307466546E-05 -2.562264235E+00-5.094380907E-01 8.870504156E-02 1 ATOM 19 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.356019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.5 SECONDS, CPU UTILIZATION IS 73.59% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 18.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.5 SECONDS, CPU UTILIZATION IS 73.59% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776995173 -146.8776995173 0.002774062 0.000691368 0 0 2 1 -146.8777186639 -0.0000191465 0.001928271 0.000209975 0 0 3 2 -146.8777211989 -0.0000025351 0.000310939 0.000040592 0 0 4 3 -146.8777212966 -0.0000000977 0.000147640 0.000014636 0 0 5 4 -146.8777213198 -0.0000000232 0.000060855 0.000006198 0 0 6 5 -146.8777213233 -0.0000000034 0.000071010 0.000004243 0 0 7 6 -146.8777213254 -0.0000000022 0.000040825 0.000002052 0 0 8 7 -146.8777213260 -0.0000000006 0.000039855 0.000001282 0 0 9 8 -146.8777213265 -0.0000000004 0.000018675 0.000000810 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777213265 AFTER 9 ITERATIONS HEAT OF FORMATION IS -186.35364 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 18.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.6 SECONDS, CPU UTILIZATION IS 73.62% STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.6 SECONDS, CPU UTILIZATION IS 73.63% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000442182 -0.000523171 0.000563828 2 C -0.000763037 0.000400594 -0.001468938 3 C -0.000039062 -0.000576735 0.000394639 4 C -0.000043693 -0.000342313 0.000338525 5 C -0.000198356 -0.000068065 -0.000748796 6 C 0.000216383 0.000155938 0.000884538 7 C -0.000033237 0.000124921 -0.000533863 8 C 0.000215245 0.007624657 -0.001505630 9 C 0.000615613 0.000885486 0.001907059 10 C -0.000057460 0.000402579 -0.001179003 11 O 0.000025549 -0.000039895 -0.000303704 12 C -0.000035870 -0.000179420 -0.000303099 13 O 0.000074715 0.000497957 -0.000171889 14 C -0.000288320 0.000534092 0.000661988 15 C 0.000081782 -0.000505584 0.000911392 16 C 0.000450615 -0.000106987 -0.002461458 17 C 0.000464195 0.000210127 0.001891962 18 C -0.000012739 0.000346352 0.000014017 19 O 0.000347709 -0.007833827 0.000698229 20 O 0.000100141 0.000384824 -0.000302907 21 O 0.000178469 -0.000185539 0.000560485 22 O 0.000112769 -0.000339933 -0.000136874 23 H 0.000116809 -0.000267279 0.000260794 24 H -0.000300010 -0.000167294 0.000760651 25 H 0.000197396 -0.000469655 0.000075499 26 H -0.000659758 -0.000020274 -0.000249745 27 H 0.000446713 -0.000024469 -0.000490328 28 H -0.000042632 0.000370268 -0.000116574 29 H -0.000233794 0.000415105 0.000043482 30 H -0.000041712 -0.000448768 0.000028785 31 H -0.000452241 -0.000253691 -0.000023064 $VIB IVIB= 2 IATOM= 19 ICOORD= 2 E= -146.8777213265 -4.421815214E-04-5.231711162E-04 5.638275474E-04-7.630366343E-04 4.005939922E-04 -1.468938486E-03-3.906181009E-05-5.767352258E-04 3.946386719E-04-4.369330008E-05 -3.423132488E-04 3.385254985E-04-1.983555025E-04-6.806460872E-05-7.487961430E-04 2.163827859E-04 1.559383172E-04 8.845376490E-04-3.323727755E-05 1.249205124E-04 -5.338634737E-04 2.152449395E-04 7.624657273E-03-1.505630235E-03 6.156125464E-04 8.854864525E-04 1.907058898E-03-5.746002140E-05 4.025788550E-04-1.179002823E-03 2.554880666E-05-3.989459257E-05-3.037039117E-04-3.586957608E-05-1.794202022E-04 -3.030985411E-04 7.471525580E-05 4.979570136E-04-1.718885978E-04-2.883201766E-04 5.340922088E-04 6.619875792E-04 8.178233825E-05-5.055844587E-04 9.113922571E-04 4.506151561E-04-1.069866156E-04-2.461458051E-03 4.641947713E-04 2.101272398E-04 1.891961782E-03-1.273853841E-05 3.463515666E-04 1.401723807E-05 3.477085514E-04 -7.833826970E-03 6.982287863E-04 1.001408392E-04 3.848239124E-04-3.029065318E-04 1.784694678E-04-1.855390713E-04 5.604853076E-04 1.127687659E-04-3.399332350E-04 -1.368744742E-04 1.168087383E-04-2.672787619E-04 2.607940962E-04-3.000104988E-04 -1.672943452E-04 7.606510891E-04 1.973958022E-04-4.696545571E-04 7.549876832E-05 -6.597582081E-04-2.027406020E-05-2.497453889E-04 4.467134256E-04-2.446892219E-05 -4.903280881E-04-4.263219724E-05 3.702676801E-04-1.165736433E-04-2.337938604E-04 4.151047220E-04 4.348245065E-05-4.171223203E-05-4.487683725E-04 2.878476153E-05 -4.522408355E-04-2.536913813E-04-2.306399191E-05 -2.573177652E+00-4.982629224E-01 8.864339370E-02 1 ATOM 19 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.081463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.6 SECONDS, CPU UTILIZATION IS 73.64% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 18.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.6 SECONDS, CPU UTILIZATION IS 73.64% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777425276 -146.8777425276 0.003524660 0.000904639 0 0 2 1 -146.8777604877 -0.0000179601 0.002504803 0.000282246 0 0 3 2 -146.8777639763 -0.0000034886 0.000117647 0.000047585 0 0 4 3 -146.8777640160 -0.0000000396 0.000059295 0.000015767 0 0 5 4 -146.8777640221 -0.0000000061 0.000016591 0.000004410 0 0 6 5 -146.8777640226 -0.0000000005 0.000019594 0.000002639 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777640226 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.38043 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 18.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.8 SECONDS, CPU UTILIZATION IS 73.35% STEP CPU TIME = 0.01 TOTAL CPU TIME = 19.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.8 SECONDS, CPU UTILIZATION IS 73.36% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429529 -0.000519939 0.000562840 2 C -0.000802490 0.000373482 -0.001466351 3 C -0.000028205 -0.000538773 0.000392177 4 C -0.000102918 -0.000457100 0.000349704 5 C 0.000252093 -0.000715519 -0.000904138 6 C 0.000241761 0.000196272 0.000869757 7 C -0.000016259 0.000127520 -0.000528207 8 C 0.000448236 0.000692755 -0.000954408 9 C 0.000144744 0.000030694 0.001731060 10 C -0.000114605 0.000540129 -0.001204797 11 O 0.000061538 -0.000064092 -0.000298081 12 C -0.000043013 -0.000193479 -0.000291076 13 O 0.000096123 0.000560104 -0.000184673 14 C -0.000280523 0.000536795 0.000660695 15 C 0.000087801 -0.000524805 0.000911155 16 C 0.000464228 -0.000089769 -0.002460786 17 C 0.000458872 0.000205004 0.001890586 18 C -0.000014237 0.000350173 0.000014627 19 O 0.000254814 0.000485937 0.000471071 20 O 0.000107531 0.000479426 -0.000308223 21 O 0.000159996 -0.000193111 0.000559974 22 O 0.000100339 -0.000329496 -0.000137575 23 H 0.000115231 -0.000269048 0.000262040 24 H -0.000298816 -0.000163337 0.000759748 25 H 0.000186305 -0.000470263 0.000078972 26 H -0.000656990 -0.000024858 -0.000248519 27 H 0.000446274 -0.000021537 -0.000490152 28 H -0.000042952 0.000372655 -0.000116029 29 H -0.000309374 0.000334756 0.000071839 30 H -0.000035642 -0.000450815 0.000029099 31 H -0.000450330 -0.000259763 -0.000022328 $VIB IVIB= 2 IATOM= 19 ICOORD= 3 E= -146.8777640226 -4.295286105E-04-5.199393342E-04 5.628395960E-04-8.024896904E-04 3.734818980E-04 -1.466351277E-03-2.820538829E-05-5.387731863E-04 3.921770121E-04-1.029181164E-04 -4.570997749E-04 3.497043317E-04 2.520933614E-04-7.155192902E-04-9.041378690E-04 2.417612002E-04 1.962723488E-04 8.697568580E-04-1.625862986E-05 1.275202976E-04 -5.282067807E-04 4.482363300E-04 6.927549321E-04-9.544081472E-04 1.447435733E-04 3.069366145E-05 1.731060052E-03-1.146054388E-04 5.401293555E-04-1.204797374E-03 6.153768059E-05-6.409184441E-05-2.980812403E-04-4.301347932E-05-1.934786953E-04 -2.910757075E-04 9.612258016E-05 5.601044720E-04-1.846727884E-04-2.805234099E-04 5.367947649E-04 6.606948142E-04 8.780098078E-05-5.248049071E-04 9.111552657E-04 4.642284642E-04-8.976850751E-05-2.460785837E-03 4.588721211E-04 2.050043901E-04 1.890585950E-03-1.423723303E-05 3.501730410E-04 1.462735248E-05 2.548140020E-04 4.859366492E-04 4.710706637E-04 1.075310834E-04 4.794258940E-04-3.082228718E-04 1.599957275E-04-1.931105506E-04 5.599739371E-04 1.003386494E-04-3.294961114E-04 -1.375753450E-04 1.152309180E-04-2.690479924E-04 2.620399672E-04-2.988160770E-04 -1.633365584E-04 7.597476170E-04 1.863046976E-04-4.702632540E-04 7.897200871E-05 -6.569902652E-04-2.485762356E-05-2.485186241E-04 4.462742599E-04-2.153666443E-05 -4.901517557E-04-4.295214627E-05 3.726549192E-04-1.160287102E-04-3.093744914E-04 3.347555080E-04 7.183854635E-05-3.564232209E-05-4.508152152E-04 2.909881204E-05 -4.503303311E-04-2.597626223E-04-2.232845676E-05 -2.572790230E+00-5.101107332E-01 1.011140902E-01 1 ATOM 20 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.925065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 19.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.8 SECONDS, CPU UTILIZATION IS 73.37% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.8 SECONDS, CPU UTILIZATION IS 73.37% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777223294 -146.8777223294 0.001933103 0.000510063 0 0 2 1 -146.8777373068 -0.0000149774 0.001962193 0.000212272 0 0 3 2 -146.8777402023 -0.0000028956 0.000421493 0.000047154 0 0 4 3 -146.8777403655 -0.0000001632 0.000384542 0.000026274 0 0 5 4 -146.8777404337 -0.0000000682 0.000278503 0.000020955 0 0 6 5 -146.8777404609 -0.0000000272 0.000571505 0.000016544 0 0 7 6 -146.8777404975 -0.0000000366 0.000353420 0.000010269 0 0 8 7 -146.8777405136 -0.0000000161 0.000197266 0.000006695 0 0 9 8 -146.8777405214 -0.0000000078 0.000074122 0.000004658 0 0 10 9 -146.8777405244 -0.0000000029 0.000067617 0.000004258 0 0 11 10 -146.8777405263 -0.0000000019 0.000074599 0.000003340 0 0 12 11 -146.8777405277 -0.0000000014 0.000072255 0.000002563 0 0 13 12 -146.8777405286 -0.0000000010 0.000046888 0.000001787 0 0 14 13 -146.8777405291 -0.0000000005 0.000024017 0.000001296 0 0 15 14 -146.8777405294 -0.0000000002 0.000013442 0.000000871 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-PM6 ENERGY IS -146.8777405294 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.36569 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.482 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 19.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.9 SECONDS, CPU UTILIZATION IS 73.45% STEP CPU TIME = 0.01 TOTAL CPU TIME = 19.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.0 SECONDS, CPU UTILIZATION IS 73.46% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000427779 -0.000522902 0.000563420 2 C -0.000801587 0.000387448 -0.001468226 3 C -0.000031721 -0.000531857 0.000395021 4 C -0.000089981 -0.000482857 0.000337184 5 C 0.000265862 -0.000671161 -0.000753894 6 C 0.000163356 0.000203564 0.000886257 7 C 0.000001771 0.000111196 -0.000535036 8 C 0.001162425 0.000527238 -0.001502067 9 C 0.002649955 -0.000718610 0.001894985 10 C -0.000158423 -0.000014362 -0.001173724 11 O 0.000112945 -0.000037200 -0.000304729 12 C 0.000036492 -0.000113567 -0.000304159 13 O 0.000102936 0.000567220 -0.000172146 14 C -0.000306604 0.000626060 0.000661745 15 C 0.000080731 -0.000520660 0.000910951 16 C 0.000458076 -0.000085158 -0.002459393 17 C 0.000466361 0.000192173 0.001891221 18 C -0.000000775 0.000318052 0.000013968 19 O 0.000170448 0.000509271 0.000711836 20 O -0.003629619 0.001397816 -0.000306984 21 O 0.000137178 -0.000203088 0.000559607 22 O 0.000102524 -0.000317562 -0.000136854 23 H 0.000111638 -0.000271705 0.000261066 24 H -0.000299054 -0.000162048 0.000760709 25 H 0.000183190 -0.000472524 0.000076236 26 H -0.000595687 -0.000030119 -0.000249396 27 H 0.000445876 -0.000020218 -0.000490286 28 H -0.000044770 0.000376162 -0.000116524 29 H 0.000213790 0.000684096 0.000043447 30 H -0.000027163 -0.000454780 0.000028840 31 H -0.000452389 -0.000269919 -0.000023073 $VIB IVIB= 2 IATOM= 20 ICOORD= 1 E= -146.8777405294 -4.277786639E-04-5.229018320E-04 5.634197494E-04-8.015874090E-04 3.874476069E-04 -1.468226283E-03-3.172069089E-05-5.318570502E-04 3.950206411E-04-8.998130357E-05 -4.828573481E-04 3.371842534E-04 2.658622973E-04-6.711609960E-04-7.538940454E-04 1.633556321E-04 2.035635940E-04 8.862567192E-04 1.770507161E-06 1.111963646E-04 -5.350360589E-04 1.162424747E-03 5.272381596E-04-1.502067478E-03 2.649954647E-03 -7.186104163E-04 1.894984809E-03-1.584231084E-04-1.436174030E-05-1.173723967E-03 1.129448947E-04-3.719992545E-05-3.047292712E-04 3.649203594E-05-1.135674281E-04 -3.041593038E-04 1.029357357E-04 5.672199581E-04-1.721464683E-04-3.066038720E-04 6.260600256E-04 6.617450902E-04 8.073100430E-05-5.206601248E-04 9.109511899E-04 4.580760112E-04-8.515752239E-05-2.459392812E-03 4.663607542E-04 1.921727537E-04 1.891221422E-03-7.748204882E-07 3.180523977E-04 1.396840122E-05 1.704479043E-04 5.092708073E-04 7.118356629E-04-3.629619301E-03 1.397816149E-03-3.069840583E-04 1.371775831E-04-2.030882728E-04 5.596069138E-04 1.025242450E-04-3.175620128E-04 -1.368540958E-04 1.116380746E-04-2.717046081E-04 2.610664125E-04-2.990538933E-04 -1.620478984E-04 7.607086658E-04 1.831903117E-04-4.725236374E-04 7.623626296E-05 -5.956866994E-04-3.011872438E-05-2.493961875E-04 4.458757369E-04-2.021778967E-05 -4.902863917E-04-4.477015049E-05 3.761622931E-04-1.165236762E-04 2.137898486E-04 6.840959166E-04 4.344704056E-05-2.716282940E-05-4.547799860E-04 2.883991516E-05 -4.523892287E-04-2.699187126E-04-2.307305206E-05 -2.562861906E+00-5.156387204E-01 8.881047425E-02 1 ATOM 20 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.031223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 19.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.0 SECONDS, CPU UTILIZATION IS 73.47% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.0 SECONDS, CPU UTILIZATION IS 73.47% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777286295 -146.8777286295 0.002213927 0.001366741 0 0 2 1 -146.8777428438 -0.0000142144 0.000902235 0.000305514 0 0 3 2 -146.8777442942 -0.0000014503 0.000279646 0.000039570 0 0 4 3 -146.8777443935 -0.0000000993 0.000350848 0.000028909 0 0 5 4 -146.8777444580 -0.0000000646 0.000245445 0.000017726 0 0 6 5 -146.8777444795 -0.0000000215 0.000456679 0.000012151 0 0 7 6 -146.8777445058 -0.0000000263 0.000273022 0.000008998 0 0 8 7 -146.8777445173 -0.0000000115 0.000204532 0.000006669 0 0 9 8 -146.8777445237 -0.0000000064 0.000073849 0.000003904 0 0 10 9 -146.8777445260 -0.0000000023 0.000053236 0.000003396 0 0 11 10 -146.8777445274 -0.0000000014 0.000061082 0.000002643 0 0 12 11 -146.8777445285 -0.0000000011 0.000062232 0.000001891 0 0 13 12 -146.8777445292 -0.0000000008 0.000040566 0.000001401 0 0 14 13 -146.8777445296 -0.0000000004 0.000018882 0.000000985 0 0 15 14 -146.8777445298 -0.0000000001 0.000010327 0.000000634 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777445298 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.36820 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.475 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 19.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.1 SECONDS, CPU UTILIZATION IS 73.56% STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.1 SECONDS, CPU UTILIZATION IS 73.53% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430594 -0.000517368 0.000563644 2 C -0.000806634 0.000359762 -0.001468866 3 C -0.000015650 -0.000547478 0.000394618 4 C -0.000122386 -0.000437333 0.000338434 5 C 0.000325756 -0.000750414 -0.000753709 6 C 0.000367009 0.000197509 0.000881446 7 C -0.000053260 0.000151117 -0.000533701 8 C 0.000323929 0.000783256 -0.001506653 9 C -0.001109526 0.001152936 0.001900412 10 C -0.000415864 0.001235457 -0.001183950 11 O -0.000052624 -0.000023314 -0.000300674 12 C -0.000121716 -0.000260787 -0.000302952 13 O 0.000091770 0.000552583 -0.000171797 14 C -0.000246636 0.000552602 0.000662354 15 C 0.000091312 -0.000512321 0.000911599 16 C 0.000468623 -0.000105508 -0.002462545 17 C 0.000445485 0.000216962 0.001892385 18 C -0.000021565 0.000387552 0.000014082 19 O 0.000377410 0.000423954 0.000713701 20 O 0.000983284 -0.003192047 -0.000300286 21 O 0.000184295 -0.000182250 0.000560821 22 O 0.000108611 -0.000345042 -0.000136825 23 H 0.000118993 -0.000266489 0.000260779 24 H -0.000297372 -0.000163244 0.000761119 25 H 0.000188055 -0.000468256 0.000075935 26 H -0.000587989 0.000022445 -0.000249599 27 H 0.000446770 -0.000024319 -0.000490343 28 H -0.000040568 0.000369433 -0.000116593 29 H 0.000296489 0.002085468 0.000041482 30 H -0.000044822 -0.000447273 0.000028755 31 H -0.000450584 -0.000247593 -0.000023075 $VIB IVIB= 2 IATOM= 20 ICOORD= 2 E= -146.8777445298 -4.305941716E-04-5.173677917E-04 5.636440228E-04-8.066339985E-04 3.597620330E-04 -1.468865886E-03-1.565034082E-05-5.474777951E-04 3.946183741E-04-1.223863408E-04 -4.373326332E-04 3.384341813E-04 3.257564760E-04-7.504141531E-04-7.537089002E-04 3.670093758E-04 1.975089115E-04 8.814457877E-04-5.325976305E-05 1.511173565E-04 -5.337006179E-04 3.239290086E-04 7.832563788E-04-1.506652632E-03-1.109525929E-03 1.152935947E-03 1.900412197E-03-4.158641533E-04 1.235457028E-03-1.183950476E-03 -5.262401983E-05-2.331446764E-05-3.006743988E-04-1.217161280E-04-2.607874188E-04 -3.029518669E-04 9.177041717E-05 5.525832440E-04-1.717971321E-04-2.466355396E-04 5.526022647E-04 6.623541897E-04 9.131163135E-05-5.123209806E-04 9.115989219E-04 4.686225372E-04-1.055080932E-04-2.462544759E-03 4.454847530E-04 2.169621958E-04 1.892384788E-03-2.156486816E-05 3.875517330E-04 1.408239395E-05 3.774102089E-04 4.239535427E-04 7.137007103E-04 9.832839015E-04-3.192047364E-03-3.002857107E-04 1.842947872E-04-1.822502318E-04 5.608210916E-04 1.086106042E-04-3.450419655E-04 -1.368251607E-04 1.189928985E-04-2.664888581E-04 2.607792427E-04-2.973715067E-04 -1.632440365E-04 7.611185741E-04 1.880553586E-04-4.682562787E-04 7.593528957E-05 -5.879891464E-04 2.244463970E-05-2.495994213E-04 4.467704078E-04-2.431883555E-05 -4.903425019E-04-4.056842218E-05 3.694333518E-04-1.165927874E-04 2.964885169E-04 2.085467807E-03 4.148203291E-05-4.482247727E-05-4.472729760E-04 2.875539324E-05 -4.505840778E-04-2.475925537E-04-2.307493996E-05 -2.573730222E+00-5.015643202E-01 8.862554354E-02 1 ATOM 20 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.050336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 19.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.1 SECONDS, CPU UTILIZATION IS 73.58% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.1 SECONDS, CPU UTILIZATION IS 73.58% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777385003 -146.8777385003 0.002498874 0.000560125 0 0 2 1 -146.8777509810 -0.0000124807 0.002164303 0.000266857 0 0 3 2 -146.8777542267 -0.0000032457 0.000095957 0.000040133 0 0 4 3 -146.8777542564 -0.0000000297 0.000070175 0.000013748 0 0 5 4 -146.8777542639 -0.0000000075 0.000025017 0.000005574 0 0 6 5 -146.8777542648 -0.0000000008 0.000040929 0.000002929 0 0 7 6 -146.8777542654 -0.0000000006 0.000013672 0.000001363 0 0 8 7 -146.8777542654 -0.0000000001 0.000011204 0.000000799 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777542654 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.37431 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 19.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.1 SECONDS, CPU UTILIZATION IS 73.60% STEP CPU TIME = 0.01 TOTAL CPU TIME = 19.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.1 SECONDS, CPU UTILIZATION IS 73.61% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429475 -0.000519957 0.000563342 2 C -0.000802598 0.000373475 -0.001467637 3 C -0.000028179 -0.000538843 0.000393817 4 C -0.000103062 -0.000457000 0.000347489 5 C 0.000256743 -0.000720072 -0.000778551 6 C 0.000243630 0.000196974 0.000884757 7 C -0.000016663 0.000128064 -0.000531939 8 C 0.000449724 0.000674011 -0.001565649 9 C 0.000134851 0.000025479 0.002147079 10 C -0.000114229 0.000538856 -0.001183338 11 O 0.000059421 -0.000064595 -0.000348951 12 C -0.000043067 -0.000193768 -0.000298332 13 O 0.000096506 0.000559804 -0.000173110 14 C -0.000280699 0.000536528 0.000658945 15 C 0.000087925 -0.000524647 0.000910270 16 C 0.000464201 -0.000089968 -0.002461013 17 C 0.000458816 0.000205033 0.001890384 18 C -0.000014333 0.000350239 0.000013422 19 O 0.000256306 0.000516319 0.000706604 20 O 0.000112080 0.000482398 -0.000465398 21 O 0.000160210 -0.000192997 0.000560148 22 O 0.000100348 -0.000329564 -0.000139352 23 H 0.000115183 -0.000268996 0.000260200 24 H -0.000298799 -0.000163354 0.000760969 25 H 0.000186097 -0.000470156 0.000076517 26 H -0.000656241 -0.000024223 -0.000253247 27 H 0.000446276 -0.000021554 -0.000489859 28 H -0.000042903 0.000372630 -0.000116115 29 H -0.000312030 0.000330374 0.000089150 30 H -0.000035712 -0.000450782 0.000029492 31 H -0.000450329 -0.000259708 -0.000020094 $VIB IVIB= 2 IATOM= 20 ICOORD= 3 E= -146.8777542654 -4.294753984E-04-5.199566695E-04 5.633423899E-04-8.025983920E-04 3.734745231E-04 -1.467636859E-03-2.817870222E-05-5.388429777E-04 3.938168819E-04-1.030616676E-04 -4.570002622E-04 3.474886675E-04 2.567433327E-04-7.200717696E-04-7.785513711E-04 2.436299557E-04 1.969738328E-04 8.847574582E-04-1.666306005E-05 1.280644065E-04 -5.319385253E-04 4.497239418E-04 6.740111644E-04-1.565649439E-03 1.348505159E-04 2.547901585E-05 2.147079085E-03-1.142288813E-04 5.388556630E-04-1.183337946E-03 5.942087467E-05-6.459523632E-05-3.489507704E-04-4.306704922E-05-1.937684874E-04 -2.983316061E-04 9.650641496E-05 5.598043760E-04-1.731097145E-04-2.806990789E-04 5.365283761E-04 6.589445399E-04 8.792542087E-05-5.246467131E-04 9.102703115E-04 4.642011339E-04-8.996818638E-05-2.461013229E-03 4.588161867E-04 2.050330342E-04 1.890384199E-03-1.433275974E-05 3.502388263E-04 1.342211528E-05 2.563064701E-04 5.163192735E-04 7.066042487E-04 1.120803442E-04 4.823978430E-04-4.653981718E-04 1.602099110E-04-1.929965354E-04 5.601479141E-04 1.003484810E-04-3.295642646E-04 -1.393520758E-04 1.151825817E-04-2.689961755E-04 2.601998663E-04-2.987992430E-04 -1.633537452E-04 7.609685028E-04 1.860970904E-04-4.701560542E-04 7.651653820E-05 -6.562407651E-04-2.422314224E-05-2.532472835E-04 4.462764092E-04-2.155427445E-05 -4.898594458E-04-4.290300032E-05 3.726299745E-04-1.161149184E-04-3.120299677E-04 3.303744528E-04 8.914982263E-05-3.571209377E-05-4.507824844E-04 2.949232761E-05 -4.503290056E-04-2.597077839E-04-2.009351165E-05 -2.572789014E+00-5.100531118E-01 9.860254039E-02 1 ATOM 21 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.610133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.1 SECONDS, CPU UTILIZATION IS 73.61% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.1 SECONDS, CPU UTILIZATION IS 73.61% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777198096 -146.8777198096 0.001980009 0.001214727 0 0 2 1 -146.8777360517 -0.0000162421 0.000985016 0.000258131 0 0 3 2 -146.8777375377 -0.0000014860 0.000242389 0.000032309 0 0 4 3 -146.8777376119 -0.0000000742 0.000284181 0.000020391 0 0 5 4 -146.8777376482 -0.0000000364 0.000084929 0.000007012 0 0 6 5 -146.8777376545 -0.0000000063 0.000083631 0.000003880 0 0 7 6 -146.8777376575 -0.0000000030 0.000023796 0.000002013 0 0 8 7 -146.8777376579 -0.0000000004 0.000018471 0.000001067 0 0 9 8 -146.8777376581 -0.0000000002 0.000012674 0.000000686 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777376581 AFTER 9 ITERATIONS HEAT OF FORMATION IS -186.36389 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 19.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.2 SECONDS, CPU UTILIZATION IS 73.67% STEP CPU TIME = 0.01 TOTAL CPU TIME = 19.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.2 SECONDS, CPU UTILIZATION IS 73.68% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000424211 -0.000522774 0.000563367 2 C -0.000811183 0.000378470 -0.001468384 3 C -0.000025347 -0.000537550 0.000394969 4 C -0.000102973 -0.000462232 0.000337553 5 C 0.000259194 -0.000721500 -0.000754091 6 C 0.000231299 0.000192752 0.000884848 7 C -0.000009454 0.000127548 -0.000534640 8 C 0.000408955 0.000642522 -0.001506618 9 C 0.000196062 0.000023298 0.001898991 10 C -0.000162933 0.000522886 -0.001179853 11 O 0.000078740 -0.000058677 -0.000303238 12 C 0.000012717 -0.000158888 -0.000302674 13 O 0.000100608 0.000561870 -0.000171954 14 C -0.000358762 0.000526264 0.000662135 15 C 0.000320544 -0.000232920 0.000911428 16 C 0.002675588 0.001340103 -0.002440650 17 C 0.001211566 0.000319302 0.001892724 18 C -0.000037857 0.000265809 0.000013770 19 O 0.000261329 0.000535655 0.000712645 20 O 0.000085404 0.000502813 -0.000301921 21 O -0.004258179 -0.000988715 0.000541172 22 O 0.000000449 -0.000325267 -0.000136725 23 H 0.000112763 -0.000270058 0.000260984 24 H -0.000299538 -0.000161497 0.000760900 25 H 0.000183992 -0.000471804 0.000076089 26 H -0.000656241 -0.000029731 -0.000249954 27 H 0.000445654 -0.000001368 -0.000490189 28 H -0.000043434 0.000378837 -0.000116761 29 H -0.000307953 0.000324528 0.000042768 30 H 0.001359080 -0.001420754 0.000026158 31 H -0.000445877 -0.000278921 -0.000022848 $VIB IVIB= 2 IATOM= 21 ICOORD= 1 E= -146.8777376581 -4.242112582E-04-5.227737852E-04 5.633672432E-04-8.111834849E-04 3.784699182E-04 -1.468383996E-03-2.534716908E-05-5.375495517E-04 3.949690764E-04-1.029727753E-04 -4.622324589E-04 3.375530120E-04 2.591941727E-04-7.215000894E-04-7.540910909E-04 2.312989856E-04 1.927517297E-04 8.848482415E-04-9.454289393E-06 1.275481520E-04 -5.346396833E-04 4.089545412E-04 6.425217401E-04-1.506617928E-03 1.960624019E-04 2.329790352E-05 1.898990631E-03-1.629332328E-04 5.228860975E-04-1.179852508E-03 7.874037177E-05-5.867727795E-05-3.032380930E-04 1.271745835E-05-1.588883118E-04 -3.026740805E-04 1.006080774E-04 5.618697276E-04-1.719536300E-04-3.587619216E-04 5.262644676E-04 6.621345689E-04 3.205441554E-04-2.329198958E-04 9.114275589E-04 2.675588124E-03 1.340103266E-03-2.440649636E-03 1.211565525E-03 3.193022199E-04 1.892723818E-03-3.785719056E-05 2.658088131E-04 1.377040748E-05 2.613290664E-04 5.356545440E-04 7.126446376E-04 8.540410081E-05 5.028128639E-04-3.019206465E-04 -4.258179311E-03-9.887147770E-04 5.411716471E-04 4.485042830E-07-3.252666688E-04 -1.367250636E-04 1.127627721E-04-2.700581640E-04 2.609835336E-04-2.995378435E-04 -1.614971924E-04 7.608995287E-04 1.839916473E-04-4.718040636E-04 7.608883204E-05 -6.562413785E-04-2.973117349E-05-2.499543835E-04 4.456535144E-04-1.367520445E-06 -4.901885961E-04-4.343366678E-05 3.788374415E-04-1.167614757E-04-3.079528198E-04 3.245275618E-04 4.276761841E-05 1.359080317E-03-1.420754394E-03 2.615817615E-05 -4.458773951E-04-2.789211222E-04-2.284771965E-05 -2.563867529E+00-5.092197521E-01 8.861054315E-02 1 ATOM 21 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.135339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.2 SECONDS, CPU UTILIZATION IS 73.66% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.2 SECONDS, CPU UTILIZATION IS 73.66% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777257070 -146.8777257070 0.002306486 0.000510662 0 0 2 1 -146.8777387092 -0.0000130022 0.002385273 0.000233221 0 0 3 2 -146.8777416331 -0.0000029239 0.000464573 0.000043383 0 0 4 3 -146.8777417690 -0.0000001358 0.000201767 0.000019298 0 0 5 4 -146.8777418002 -0.0000000312 0.000053239 0.000005808 0 0 6 5 -146.8777418034 -0.0000000033 0.000064417 0.000004453 0 0 7 6 -146.8777418054 -0.0000000020 0.000028157 0.000002180 0 0 8 7 -146.8777418059 -0.0000000005 0.000016732 0.000001371 0 0 9 8 -146.8777418061 -0.0000000002 0.000008839 0.000000791 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-PM6 ENERGY IS -146.8777418061 AFTER 9 ITERATIONS HEAT OF FORMATION IS -186.36649 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 19.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.4 SECONDS, CPU UTILIZATION IS 73.48% STEP CPU TIME = 0.01 TOTAL CPU TIME = 19.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.4 SECONDS, CPU UTILIZATION IS 73.46% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000427240 -0.000521427 0.000563480 2 C -0.000806241 0.000376193 -0.001468523 3 C -0.000026936 -0.000538729 0.000394987 4 C -0.000103049 -0.000458650 0.000337667 5 C 0.000257539 -0.000721061 -0.000754071 6 C 0.000239614 0.000194107 0.000884629 7 C -0.000014362 0.000127750 -0.000534560 8 C 0.000428894 0.000659997 -0.001506537 9 C 0.000165359 0.000023875 0.001898975 10 C -0.000139821 0.000531054 -0.001179658 11 O 0.000069348 -0.000062473 -0.000303157 12 C -0.000003157 -0.000191027 -0.000302968 13 O 0.000098191 0.000560232 -0.000171948 14 C -0.000341632 0.000560127 0.000661899 15 C 0.000460039 0.000016251 0.000912413 16 C 0.001541422 0.001506434 -0.002444738 17 C 0.000474155 0.000039145 0.001890290 18 C -0.000056519 0.000359271 0.000014435 19 O 0.000258810 0.000524721 0.000712646 20 O 0.000098769 0.000488912 -0.000302003 21 O -0.000624374 -0.003063512 0.000538636 22 O 0.000083211 -0.000366185 -0.000136671 23 H 0.000114169 -0.000269444 0.000260944 24 H -0.000298887 -0.000162005 0.000760879 25 H 0.000185250 -0.000470796 0.000076078 26 H -0.000651816 -0.000024553 -0.000249919 27 H 0.000455926 -0.000012039 -0.000490040 28 H -0.000048037 0.000367974 -0.000116694 29 H -0.000308658 0.000330767 0.000042777 30 H -0.000642468 0.000462556 0.000033851 31 H -0.000437500 -0.000267466 -0.000023099 $VIB IVIB= 2 IATOM= 21 ICOORD= 2 E= -146.8777418061 -4.272396330E-04-5.214272602E-04 5.634797017E-04-8.062408446E-04 3.761933871E-04 -1.468523071E-03-2.693584969E-05-5.387286286E-04 3.949867029E-04-1.030486185E-04 -4.586499194E-04 3.376667686E-04 2.575387199E-04-7.210606617E-04-7.540707623E-04 2.396142570E-04 1.941073420E-04 8.846291871E-04-1.436245556E-05 1.277502865E-04 -5.345604891E-04 4.288944821E-04 6.599966746E-04-1.506536567E-03 1.653592775E-04 2.387469244E-05 1.898975375E-03-1.398210334E-04 5.310542380E-04-1.179657647E-03 6.934776956E-05-6.247328972E-05-3.031573658E-04-3.156686037E-06-1.910269831E-04 -3.029675018E-04 9.819111179E-05 5.602322535E-04-1.719476974E-04-3.416324005E-04 5.601272035E-04 6.618994716E-04 4.600386391E-04 1.625126774E-05 9.124129484E-04 1.541421721E-03 1.506433859E-03-2.444738350E-03 4.741549667E-04 3.914479151E-05 1.890289791E-03-5.651921079E-05 3.592706945E-04 1.443549502E-05 2.588099076E-04 5.247212055E-04 7.126460685E-04 9.876892204E-05 4.889118908E-04-3.020033956E-04 -6.243738227E-04-3.063512180E-03 5.386357969E-04 8.321089608E-05-3.661846218E-04 -1.366708558E-04 1.141692356E-04-2.694444439E-04 2.609437116E-04-2.988866624E-04 -1.620047449E-04 7.608790616E-04 1.852497303E-04-4.707956381E-04 7.607806137E-05 -6.518164859E-04-2.455316788E-05-2.499190107E-04 4.559261323E-04-1.203916570E-05 -4.900399184E-04-4.803651342E-05 3.679735048E-04-1.166939268E-04-3.086580754E-04 3.307674605E-04 4.277717091E-05-6.424678273E-04 4.625557263E-04 3.385059850E-05 -4.374996497E-04-2.674657737E-04-2.309935191E-05 -2.568985391E+00-5.010355645E-01 8.863525719E-02 1 ATOM 21 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.020414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 19.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.4 SECONDS, CPU UTILIZATION IS 73.53% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.5 SECONDS, CPU UTILIZATION IS 73.51% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777466235 -146.8777466235 0.002543630 0.000617875 0 0 2 1 -146.8777594441 -0.0000128206 0.002169414 0.000287222 0 0 3 2 -146.8777626783 -0.0000032341 0.000095016 0.000031554 0 0 4 3 -146.8777627063 -0.0000000281 0.000058860 0.000010005 0 0 5 4 -146.8777627118 -0.0000000055 0.000010954 0.000002471 0 0 6 5 -146.8777627121 -0.0000000003 0.000009824 0.000001235 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777627121 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37961 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 19.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.5 SECONDS, CPU UTILIZATION IS 73.56% STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.5 SECONDS, CPU UTILIZATION IS 73.53% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429411 -0.000520041 0.000563342 2 C -0.000802689 0.000373722 -0.001468211 3 C -0.000028098 -0.000538908 0.000394620 4 C -0.000103325 -0.000456896 0.000338113 5 C 0.000254998 -0.000720161 -0.000754400 6 C 0.000242086 0.000197340 0.000884935 7 C -0.000016251 0.000127551 -0.000534932 8 C 0.000447968 0.000672102 -0.001506294 9 C 0.000141628 0.000024955 0.001899118 10 C -0.000115917 0.000538600 -0.001173749 11 O 0.000060983 -0.000064188 -0.000303669 12 C -0.000041976 -0.000193761 -0.000303725 13 O 0.000096601 0.000559857 -0.000172180 14 C -0.000281293 0.000535934 0.000617395 15 C 0.000090255 -0.000525112 0.000867547 16 C 0.000479159 -0.000075978 -0.002173471 17 C 0.000457919 0.000204663 0.001851330 18 C -0.000014556 0.000350896 -0.000021639 19 O 0.000255645 0.000517381 0.000712359 20 O 0.000107928 0.000478834 -0.000302216 21 O 0.000141784 -0.000206029 0.000361607 22 O 0.000098774 -0.000329359 -0.000138433 23 H 0.000115166 -0.000269031 0.000261033 24 H -0.000298786 -0.000163366 0.000761079 25 H 0.000186047 -0.000470177 0.000076221 26 H -0.000657082 -0.000024888 -0.000242619 27 H 0.000446351 -0.000021346 -0.000473250 28 H -0.000043025 0.000372593 -0.000114768 29 H -0.000308872 0.000335393 0.000042785 30 H -0.000031771 -0.000450617 0.000077994 31 H -0.000450241 -0.000259966 -0.000025918 $VIB IVIB= 2 IATOM= 21 ICOORD= 3 E= -146.8777627121 -4.294111339E-04-5.200407270E-04 5.633419220E-04-8.026889556E-04 3.737219758E-04 -1.468210762E-03-2.809829322E-05-5.389076046E-04 3.946198461E-04-1.033253594E-04 -4.568955050E-04 3.381126301E-04 2.549980988E-04-7.201608735E-04-7.544004873E-04 2.420860962E-04 1.973399585E-04 8.849353549E-04-1.625109294E-05 1.275508265E-04 -5.349318650E-04 4.479675014E-04 6.721022262E-04-1.506293595E-03 1.416275023E-04 2.495535621E-05 1.899117652E-03-1.159168120E-04 5.385997111E-04-1.173749353E-03 6.098344837E-05-6.418776494E-05-3.036693695E-04-4.197578350E-05-1.937607895E-04 -3.037253894E-04 9.660125733E-05 5.598567251E-04-1.721803446E-04-2.812930223E-04 5.359342106E-04 6.173945157E-04 9.025456874E-05-5.251119166E-04 8.675469866E-04 4.791593391E-04-7.597770761E-05-2.173471258E-03 4.579192666E-04 2.046634879E-04 1.851329757E-03-1.455569640E-05 3.508955223E-04-2.163940152E-05 2.556452608E-04 5.173813536E-04 7.123593895E-04 1.079282050E-04 4.788344261E-04-3.022162975E-04 1.417835213E-04-2.060294937E-04 3.616065929E-04 9.877436016E-05-3.293588631E-04 -1.384331388E-04 1.151664638E-04-2.690310487E-04 2.610331822E-04-2.987857343E-04 -1.633657431E-04 7.610788181E-04 1.860468049E-04-4.701768745E-04 7.622118614E-05 -6.570816787E-04-2.488814411E-05-2.426191735E-04 4.463508175E-04-2.134581823E-05 -4.732495707E-04-4.302470045E-05 3.725926848E-04-1.147684195E-04-3.088721412E-04 3.353926552E-04 4.278465468E-05-3.177097182E-05-4.506165184E-04 7.799361946E-05 -4.502411366E-04-2.599657271E-04-2.591768180E-05 -2.572729381E+00-5.100984021E-01 1.003260823E-01 1 ATOM 22 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.142036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 19.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.5 SECONDS, CPU UTILIZATION IS 73.58% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.5 SECONDS, CPU UTILIZATION IS 73.58% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777214198 -146.8777214198 0.002148126 0.000596429 0 0 2 1 -146.8777368835 -0.0000154637 0.001318797 0.000216463 0 0 3 2 -146.8777394574 -0.0000025739 0.000383256 0.000059007 0 0 4 3 -146.8777396115 -0.0000001541 0.000247147 0.000025075 0 0 5 4 -146.8777396589 -0.0000000473 0.000101184 0.000013150 0 0 6 5 -146.8777396685 -0.0000000096 0.000174728 0.000010777 0 0 7 6 -146.8777396802 -0.0000000117 0.000131400 0.000006644 0 0 8 7 -146.8777396858 -0.0000000056 0.000155760 0.000006341 0 0 9 8 -146.8777396905 -0.0000000047 0.000122005 0.000006053 0 0 10 9 -146.8777396933 -0.0000000028 0.000102752 0.000004465 0 0 11 10 -146.8777396953 -0.0000000020 0.000052782 0.000002465 0 0 12 11 -146.8777396961 -0.0000000008 0.000018779 0.000001663 0 0 13 12 -146.8777396964 -0.0000000002 0.000010096 0.000000718 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777396964 AFTER 13 ITERATIONS HEAT OF FORMATION IS -186.36517 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.480 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 19.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.6 SECONDS, CPU UTILIZATION IS 73.62% STEP CPU TIME = 0.01 TOTAL CPU TIME = 19.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.6 SECONDS, CPU UTILIZATION IS 73.63% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000427059 -0.000521235 0.000563461 2 C -0.000805241 0.000377500 -0.001468455 3 C -0.000029295 -0.000536306 0.000395040 4 C -0.000099300 -0.000462834 0.000337511 5 C 0.000251616 -0.000721295 -0.000754187 6 C 0.000222211 0.000198425 0.000885255 7 C -0.000006508 0.000124380 -0.000534757 8 C 0.000442418 0.000654690 -0.001506558 9 C 0.000148693 0.000053680 0.001899013 10 C -0.000127947 0.000503377 -0.001179412 11 O 0.000082189 -0.000054833 -0.000303369 12 C -0.000024350 -0.000151011 -0.000303177 13 O 0.000099156 0.000561954 -0.000171975 14 C 0.000346424 0.000556657 0.000662770 15 C 0.002865337 -0.001043493 0.000910539 16 C 0.000685516 -0.000454189 -0.002454643 17 C 0.000382815 0.000199479 0.001890098 18 C 0.000049084 0.000358561 0.000014243 19 O 0.000256068 0.000529511 0.000712636 20 O 0.000110184 0.000487273 -0.000302080 21 O 0.000061267 -0.000210466 0.000558186 22 O -0.003794186 0.000678420 -0.000140829 23 H 0.000113471 -0.000269924 0.000260982 24 H -0.000299799 -0.000163525 0.000760794 25 H 0.000184759 -0.000471244 0.000076111 26 H -0.000658996 -0.000055240 -0.000249600 27 H 0.000443401 -0.000015871 -0.000490088 28 H -0.000053563 0.000376608 -0.000116384 29 H -0.000306326 0.000330552 0.000042775 30 H 0.000003956 -0.000479250 0.000029030 31 H -0.000115994 -0.000380351 -0.000022930 $VIB IVIB= 2 IATOM= 22 ICOORD= 1 E= -146.8777396964 -4.270589212E-04-5.212349536E-04 5.634610758E-04-8.052405309E-04 3.774998976E-04 -1.468454500E-03-2.929519585E-05-5.363056911E-04 3.950398564E-04-9.930007887E-05 -4.628342866E-04 3.375111052E-04 2.516159410E-04-7.212945466E-04-7.541871788E-04 2.222114641E-04 1.984252157E-04 8.852548764E-04-6.507957409E-06 1.243804431E-04 -5.347570799E-04 4.424177434E-04 6.546896492E-04-1.506558260E-03 1.486925002E-04 5.368020481E-05 1.899012620E-03-1.279467741E-04 5.033768990E-04-1.179411913E-03 8.218889730E-05-5.483344824E-05-3.033688445E-04-2.434995412E-05-1.510111642E-04 -3.031766347E-04 9.915622053E-05 5.619540134E-04-1.719748312E-04 3.464240029E-04 5.566568654E-04 6.627699703E-04 2.865337453E-03-1.043492593E-03 9.105390900E-04 6.855163881E-04-4.541887840E-04-2.454642947E-03 3.828146978E-04 1.994792525E-04 1.890097534E-03 4.908384945E-05 3.585614451E-04 1.424297843E-05 2.560679000E-04 5.295113475E-04 7.126363398E-04 1.101837348E-04 4.872729938E-04-3.020796643E-04 6.126684671E-05-2.104658413E-04 5.581860904E-04-3.794186259E-03 6.784195547E-04 -1.408287347E-04 1.134705659E-04-2.699242192E-04 2.609817565E-04-2.997992050E-04 -1.635251199E-04 7.607935837E-04 1.847589602E-04-4.712444196E-04 7.611062752E-05 -6.589963206E-04-5.524037091E-05-2.495999406E-04 4.434010289E-04-1.587131828E-05 -4.900879133E-04-5.356263306E-05 3.766082583E-04-1.163844724E-04-3.063263435E-04 3.305517365E-04 4.277533241E-05 3.955915925E-06-4.792499439E-04 2.902974651E-05 -1.159939367E-04-3.803510765E-04-2.292967002E-05 -2.561235009E+00-5.129065654E-01 8.875779164E-02 1 ATOM 22 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 0.992380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.6 SECONDS, CPU UTILIZATION IS 73.60% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.6 SECONDS, CPU UTILIZATION IS 73.60% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777237055 -146.8777237055 0.002441938 0.001082557 0 0 2 1 -146.8777369644 -0.0000132589 0.001075632 0.000235656 0 0 3 2 -146.8777385533 -0.0000015889 0.000263040 0.000055328 0 0 4 3 -146.8777386474 -0.0000000941 0.000173673 0.000024219 0 0 5 4 -146.8777386709 -0.0000000235 0.000027461 0.000004835 0 0 6 5 -146.8777386725 -0.0000000016 0.000045751 0.000003801 0 0 7 6 -146.8777386737 -0.0000000012 0.000045283 0.000002402 0 0 8 7 -146.8777386744 -0.0000000007 0.000075531 0.000002131 0 0 9 8 -146.8777386752 -0.0000000008 0.000047572 0.000001874 0 0 10 9 -146.8777386756 -0.0000000004 0.000030893 0.000002059 0 0 11 10 -146.8777386758 -0.0000000002 0.000016306 0.000001393 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777386758 AFTER 11 ITERATIONS HEAT OF FORMATION IS -186.36453 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.477 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 19.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.7 SECONDS, CPU UTILIZATION IS 73.67% STEP CPU TIME = 0.01 TOTAL CPU TIME = 19.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.7 SECONDS, CPU UTILIZATION IS 73.68% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000431333 -0.000519435 0.000563606 2 C -0.000799795 0.000372419 -0.001468672 3 C -0.000028603 -0.000540574 0.000394961 4 C -0.000104090 -0.000453106 0.000337871 5 C 0.000255792 -0.000720009 -0.000754041 6 C 0.000251764 0.000196641 0.000884247 7 C -0.000021519 0.000128486 -0.000534422 8 C 0.000459405 0.000688132 -0.001506376 9 C 0.000118044 0.000024756 0.001898971 10 C -0.000101625 0.000545315 -0.001179425 11 O 0.000052859 -0.000068927 -0.000303028 12 C -0.000042287 -0.000176872 -0.000303614 13 O 0.000094681 0.000557919 -0.000171943 14 C -0.000181825 0.000431606 0.000662667 15 C -0.000826985 0.000358290 0.000910135 16 C -0.000012018 0.000324806 -0.002463381 17 C 0.000511153 0.000261346 0.001891833 18 C -0.000045601 0.000332745 0.000013843 19 O 0.000255229 0.000506791 0.000712648 20 O 0.000120647 0.000462452 -0.000302170 21 O 0.000164907 -0.000229548 0.000560459 22 O 0.001078814 -0.003555149 -0.000137393 23 H 0.000116226 -0.000268507 0.000260903 24 H -0.000298115 -0.000163141 0.000760847 25 H 0.000187034 -0.000469316 0.000076058 26 H -0.000661302 -0.000008192 -0.000249721 27 H 0.000437991 -0.000025880 -0.000490192 28 H -0.000036450 0.000369915 -0.000116610 29 H -0.000311691 0.000341468 0.000042807 30 H -0.000027779 -0.000430898 0.000028845 31 H -0.000173527 0.001726468 -0.000019712 $VIB IVIB= 2 IATOM= 22 ICOORD= 2 E= -146.8777386758 -4.313330163E-04-5.194347862E-04 5.636060372E-04-7.997949621E-04 3.724186756E-04 -1.468671876E-03-2.860328475E-05-5.405735945E-04 3.949611278E-04-1.040899789E-04 -4.531056093E-04 3.378709891E-04 2.557924210E-04-7.200087576E-04-7.540410446E-04 2.517636648E-04 1.966410029E-04 8.842468223E-04-2.151911706E-05 1.284857501E-04 -5.344215647E-04 4.594047772E-04 6.881318966E-04-1.506376484E-03 1.180437251E-04 2.475622540E-05 1.898971144E-03-1.016252197E-04 5.453146259E-04-1.179425396E-03 5.285858028E-05-6.892682966E-05-3.030283430E-04-4.228701412E-05-1.768724871E-04 -3.036142201E-04 9.468117027E-05 5.579187847E-04-1.719430937E-04-1.818247756E-04 4.316062827E-04 6.626670493E-04-8.269845059E-04 3.582896158E-04 9.101352123E-04 -1.201780065E-05 3.248063646E-04-2.463381417E-03 5.111530834E-04 2.613455469E-04 1.891832727E-03-4.560059917E-05 3.327448233E-04 1.384282287E-05 2.552286988E-04 5.067913263E-04 7.126484276E-04 1.206469167E-04 4.624521507E-04-3.021703084E-04 1.649069003E-04-2.295484321E-04 5.604588977E-04 1.078813903E-03-3.555148780E-03 -1.373931635E-04 1.162256666E-04-2.685070199E-04 2.609027072E-04-2.981150377E-04 -1.631409477E-04 7.608470012E-04 1.870343177E-04-4.693160303E-04 7.605754773E-05 -6.613023465E-04-8.192005090E-06-2.497213091E-04 4.379907255E-04-2.588022857E-05 -4.901915851E-04-3.644975376E-05 3.699147825E-04-1.166096059E-04-3.116913376E-04 3.414683741E-04 4.280733724E-05-2.777859922E-05-4.308982457E-04 2.884533048E-05 -1.735272014E-04 1.726467526E-03-1.971176942E-05 -2.572416113E+00-5.019299403E-01 8.865696541E-02 1 ATOM 22 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.024234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 19.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.7 SECONDS, CPU UTILIZATION IS 73.72% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.7 SECONDS, CPU UTILIZATION IS 73.72% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777403928 -146.8777403928 0.002621063 0.000711135 0 0 2 1 -146.8777527063 -0.0000123135 0.002249588 0.000330994 0 0 3 2 -146.8777558574 -0.0000031510 0.000084968 0.000034182 0 0 4 3 -146.8777558817 -0.0000000244 0.000050085 0.000010039 0 0 5 4 -146.8777558862 -0.0000000045 0.000009324 0.000001854 0 0 6 5 -146.8777558864 -0.0000000002 0.000008831 0.000001135 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777558864 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37533 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 19.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.8 SECONDS, CPU UTILIZATION IS 73.73% STEP CPU TIME = 0.01 TOTAL CPU TIME = 19.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.8 SECONDS, CPU UTILIZATION IS 73.74% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429461 -0.000520013 0.000563343 2 C -0.000802599 0.000373683 -0.001468232 3 C -0.000028147 -0.000538910 0.000394516 4 C -0.000103308 -0.000456833 0.000338261 5 C 0.000254945 -0.000720155 -0.000754715 6 C 0.000242192 0.000197402 0.000885609 7 C -0.000016319 0.000127541 -0.000534900 8 C 0.000448421 0.000672463 -0.001505181 9 C 0.000140940 0.000025085 0.001898675 10 C -0.000115473 0.000538699 -0.001179792 11 O 0.000060841 -0.000064264 -0.000303651 12 C -0.000042803 -0.000192939 -0.000352134 13 O 0.000096555 0.000559823 -0.000172302 14 C -0.000278943 0.000537224 0.000617153 15 C 0.000083130 -0.000525998 0.001181765 16 C 0.000465114 -0.000090765 -0.002491653 17 C 0.000459335 0.000204842 0.001860553 18 C -0.000014642 0.000349565 0.000014215 19 O 0.000255584 0.000517153 0.000711917 20 O 0.000108259 0.000478522 -0.000304608 21 O 0.000160366 -0.000192891 0.000558673 22 O 0.000103544 -0.000325758 -0.000306522 23 H 0.000115191 -0.000269025 0.000261061 24 H -0.000298781 -0.000163394 0.000761102 25 H 0.000186078 -0.000470163 0.000076288 26 H -0.000657110 -0.000024789 -0.000232907 27 H 0.000446337 -0.000021530 -0.000486645 28 H -0.000042955 0.000372635 -0.000110780 29 H -0.000308895 0.000335519 0.000044250 30 H -0.000035709 -0.000450679 0.000040790 31 H -0.000451690 -0.000262051 -0.000004148 $VIB IVIB= 2 IATOM= 22 ICOORD= 3 E= -146.8777558864 -4.294606092E-04-5.200132603E-04 5.633434396E-04-8.025994406E-04 3.736825562E-04 -1.468231628E-03-2.814697721E-05-5.389096117E-04 3.945161487E-04-1.033075282E-04 -4.568333013E-04 3.382613640E-04 2.549453556E-04-7.201547888E-04-7.547153074E-04 2.421915694E-04 1.974017942E-04 8.856091328E-04-1.631877943E-05 1.275410315E-04 -5.349004434E-04 4.484211688E-04 6.724633661E-04-1.505181169E-03 1.409397764E-04 2.508511109E-05 1.898674539E-03-1.154727896E-04 5.386990423E-04-1.179792003E-03 6.084078426E-05-6.426358943E-05-3.036512761E-04-4.280278828E-05-1.929391269E-04 -3.521336841E-04 9.655519620E-05 5.598233018E-04-1.723023551E-04-2.789430927E-04 5.372240970E-04 6.171528115E-04 8.313001415E-05-5.259977387E-04 1.181765203E-03 4.651144392E-04-9.076469457E-05-2.491653265E-03 4.593352133E-04 2.048415903E-04 1.860552650E-03-1.464232770E-05 3.495647534E-04 1.421463609E-05 2.555844621E-04 5.171527218E-04 7.119170478E-04 1.082594146E-04 4.785219366E-04-3.046084014E-04 1.603659670E-04-1.928908255E-04 5.586728438E-04 1.035443671E-04-3.257577680E-04 -3.065222734E-04 1.151906197E-04-2.690254796E-04 2.610606979E-04-2.987808279E-04 -1.633941448E-04 7.611024777E-04 1.860778498E-04-4.701625980E-04 7.628762175E-05 -6.571095913E-04-2.478870825E-05-2.329067054E-04 4.463374939E-04-2.152990349E-05 -4.866450415E-04-4.295503430E-05 3.726352414E-04-1.107795487E-04-3.088947510E-04 3.355187691E-04 4.424984567E-05-3.570903315E-05-4.506789320E-04 4.079024389E-05 -4.516901211E-04-2.620508417E-04-4.147603387E-06 -2.572784541E+00-5.101004606E-01 1.010598235E-01 1 ATOM 23 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.438861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 19.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.8 SECONDS, CPU UTILIZATION IS 73.78% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.8 SECONDS, CPU UTILIZATION IS 73.78% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777453396 -146.8777453396 0.000768461 0.000366256 0 0 2 1 -146.8777470081 -0.0000016685 0.000342691 0.000100575 0 0 3 2 -146.8777471881 -0.0000001800 0.000054736 0.000007165 0 0 4 3 -146.8777471910 -0.0000000029 0.000083155 0.000005275 0 0 5 4 -146.8777471929 -0.0000000019 0.000058010 0.000003669 0 0 6 5 -146.8777471938 -0.0000000009 0.000152669 0.000002664 0 0 7 6 -146.8777471955 -0.0000000016 0.000093182 0.000002849 0 0 8 7 -146.8777471962 -0.0000000007 0.000040795 0.000002161 0 0 9 8 -146.8777471964 -0.0000000003 0.000006756 0.000001103 0 0 10 9 -146.8777471965 -0.0000000000 0.000004430 0.000000513 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-PM6 ENERGY IS -146.8777471965 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.36987 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.479 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 19.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.1 SECONDS, CPU UTILIZATION IS 73.11% STEP CPU TIME = 0.01 TOTAL CPU TIME = 19.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.2 SECONDS, CPU UTILIZATION IS 73.12% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000397467 -0.000535796 0.000562599 2 C -0.000792088 0.000558716 -0.001468989 3 C 0.001923676 0.000082915 0.000352595 4 C 0.000281423 -0.000514066 0.000322455 5 C 0.000290812 -0.000702392 -0.000755962 6 C 0.000274679 0.000159424 0.000882511 7 C -0.000033833 0.000137483 -0.000534223 8 C 0.000449708 0.000674804 -0.001506435 9 C 0.000142994 0.000022919 0.001898970 10 C -0.000107868 0.000535375 -0.001179697 11 O 0.000042425 -0.000068055 -0.000302510 12 C -0.000043567 -0.000192766 -0.000303263 13 O 0.000103124 0.000606371 -0.000170465 14 C -0.000280454 0.000536436 0.000661951 15 C 0.000088805 -0.000526995 0.000911274 16 C 0.000466154 -0.000087441 -0.002461058 17 C 0.000458266 0.000204441 0.001891844 18 C -0.000014628 0.000350231 0.000014028 19 O 0.000253242 0.000518672 0.000712694 20 O 0.000104545 0.000482569 -0.000302083 21 O 0.000157453 -0.000194158 0.000560230 22 O 0.000098629 -0.000328411 -0.000136836 23 H -0.002292391 -0.001025701 0.000321445 24 H -0.000299519 -0.000160137 0.000761034 25 H 0.000172023 -0.000484064 0.000076033 26 H -0.000656567 -0.000024731 -0.000249759 27 H 0.000446269 -0.000021058 -0.000490324 28 H -0.000042422 0.000373005 -0.000116577 29 H -0.000308645 0.000333719 0.000042795 30 H -0.000034786 -0.000451024 0.000028786 31 H -0.000449992 -0.000260283 -0.000023061 $VIB IVIB= 2 IATOM= 23 ICOORD= 1 E= -146.8777471965 -3.974666284E-04-5.357959648E-04 5.625987599E-04-7.920878510E-04 5.587155780E-04 -1.468989285E-03 1.923676446E-03 8.291492636E-05 3.525951563E-04 2.814226312E-04 -5.140655639E-04 3.224551206E-04 2.908116689E-04-7.023923494E-04-7.559619699E-04 2.746790962E-04 1.594238670E-04 8.825110239E-04-3.383328764E-05 1.374831365E-04 -5.342232638E-04 4.497082236E-04 6.748039158E-04-1.506435009E-03 1.429937569E-04 2.291947920E-05 1.898969864E-03-1.078675981E-04 5.353746162E-04-1.179696668E-03 4.242507835E-05-6.805546614E-05-3.025100589E-04-4.356691976E-05-1.927655784E-04 -3.032630976E-04 1.031235650E-04 6.063707545E-04-1.704654876E-04-2.804540097E-04 5.364361398E-04 6.619510707E-04 8.880471875E-05-5.269949037E-04 9.112736585E-04 4.661541544E-04-8.744133752E-05-2.461058114E-03 4.582656175E-04 2.044410608E-04 1.891843944E-03-1.462847486E-05 3.502312305E-04 1.402770357E-05 2.532423097E-04 5.186721481E-04 7.126939966E-04 1.045449044E-04 4.825687890E-04-3.020833572E-04 1.574529779E-04-1.941583418E-04 5.602299096E-04 9.862933885E-05-3.284111386E-04 -1.368360879E-04-2.292390595E-03-1.025700587E-03 3.214454205E-04-2.995190400E-04 -1.601370940E-04 7.610343401E-04 1.720228792E-04-4.840643034E-04 7.603263898E-05 -6.565670104E-04-2.473143238E-05-2.497593737E-04 4.462691103E-04-2.105835002E-05 -4.903237249E-04-4.242175043E-05 3.730053872E-04-1.165766972E-04-3.086451328E-04 3.337187266E-04 4.279467061E-05-3.478618690E-05-4.510244217E-04 2.878573385E-05 -4.499919918E-04-2.602829232E-04-2.306081673E-05 -2.575919877E+00-5.084332896E-01 8.860918627E-02 1 ATOM 23 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.754157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 19.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.2 SECONDS, CPU UTILIZATION IS 73.17% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.2 SECONDS, CPU UTILIZATION IS 73.17% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777495247 -146.8777495247 0.000986603 0.000252985 0 0 2 1 -146.8777510218 -0.0000014970 0.000639421 0.000084080 0 0 3 2 -146.8777512766 -0.0000002549 0.000056259 0.000010675 0 0 4 3 -146.8777512825 -0.0000000059 0.000072333 0.000005806 0 0 5 4 -146.8777512854 -0.0000000028 0.000056901 0.000004700 0 0 6 5 -146.8777512866 -0.0000000012 0.000154295 0.000003783 0 0 7 6 -146.8777512888 -0.0000000022 0.000105770 0.000003161 0 0 8 7 -146.8777512898 -0.0000000010 0.000069222 0.000002890 0 0 9 8 -146.8777512903 -0.0000000005 0.000020108 0.000001681 0 0 10 9 -146.8777512904 -0.0000000001 0.000008443 0.000000751 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777512904 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.37244 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.479 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 19.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.2 SECONDS, CPU UTILIZATION IS 73.20% STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.2 SECONDS, CPU UTILIZATION IS 73.21% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000420324 -0.000530636 0.000563019 2 C -0.000561930 0.000603660 -0.001472341 3 C 0.000648662 0.000073248 0.000376069 4 C -0.000288087 -0.000547739 0.000342794 5 C 0.000266731 -0.000680075 -0.000752559 6 C 0.000266571 0.000159831 0.000883004 7 C -0.000017123 0.000175771 -0.000533493 8 C 0.000441951 0.000671506 -0.001506458 9 C 0.000142193 0.000025712 0.001898876 10 C -0.000110840 0.000536140 -0.001179713 11 O 0.000048527 -0.000067495 -0.000302784 12 C -0.000042723 -0.000192972 -0.000303264 13 O 0.000105850 0.000588201 -0.000171915 14 C -0.000280692 0.000536564 0.000661964 15 C 0.000088444 -0.000525812 0.000911268 16 C 0.000465111 -0.000088685 -0.002461073 17 C 0.000458651 0.000204785 0.001891836 18 C -0.000014562 0.000350044 0.000014029 19 O 0.000255554 0.000518765 0.000712622 20 O 0.000105419 0.000481339 -0.000302042 21 O 0.000158834 -0.000193573 0.000560243 22 O 0.000099435 -0.000328917 -0.000136838 23 H -0.000648279 -0.001094133 0.000277107 24 H -0.000294534 -0.000160880 0.000761240 25 H 0.000174560 -0.000464506 0.000076532 26 H -0.000656742 -0.000024755 -0.000249760 27 H 0.000446275 -0.000021331 -0.000490321 28 H -0.000042619 0.000372825 -0.000116571 29 H -0.000308920 0.000334073 0.000042798 30 H -0.000035241 -0.000450911 0.000028787 31 H -0.000450153 -0.000260045 -0.000023056 $VIB IVIB= 2 IATOM= 23 ICOORD= 2 E= -146.8777512904 -4.203235273E-04-5.306363875E-04 5.630186549E-04-5.619300953E-04 6.036596797E-04 -1.472341017E-03 6.486623463E-04 7.324804887E-05 3.760692959E-04-2.880865318E-04 -5.477388967E-04 3.427944177E-04 2.667312855E-04-6.800754943E-04-7.525587066E-04 2.665705298E-04 1.598314764E-04 8.830035351E-04-1.712291816E-05 1.757712889E-04 -5.334933738E-04 4.419505391E-04 6.715063918E-04-1.506458122E-03 1.421930502E-04 2.571209915E-05 1.898875949E-03-1.108396680E-04 5.361395727E-04-1.179713051E-03 4.852743707E-05-6.749545414E-05-3.027840739E-04-4.272303235E-05-1.929715405E-04 -3.032636071E-04 1.058498931E-04 5.882009936E-04-1.719147977E-04-2.806915734E-04 5.365644162E-04 6.619640188E-04 8.844396866E-05-5.258115546E-04 9.112683967E-04 4.651105047E-04-8.868484884E-05-2.461072685E-03 4.586507070E-04 2.047850681E-04 1.891836467E-03-1.456225465E-05 3.500437781E-04 1.402852678E-05 2.555544951E-04 5.187651071E-04 7.126215907E-04 1.054191908E-04 4.813387873E-04-3.020417913E-04 1.588335068E-04-1.935733133E-04 5.602429366E-04 9.943483210E-05-3.289168273E-04 -1.368376263E-04-6.482787002E-04-1.094132503E-03 2.771067128E-04-2.945340168E-04 -1.608802743E-04 7.612404106E-04 1.745598804E-04-4.645060620E-04 7.653210107E-05 -6.567422508E-04-2.475504218E-05-2.497599068E-04 4.462754668E-04-2.133128494E-05 -4.903210687E-04-4.261885239E-05 3.728252743E-04-1.165713553E-04-3.089201039E-04 3.340733247E-04 4.279794118E-05-3.524070267E-05-4.509106220E-04 2.878666472E-05 -4.501534059E-04-2.600452007E-04-2.305643798E-05 -2.571559679E+00-5.170237909E-01 8.864297762E-02 1 ATOM 23 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.119560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.3 SECONDS, CPU UTILIZATION IS 73.22% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.3 SECONDS, CPU UTILIZATION IS 73.22% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777573947 -146.8777573947 0.001410393 0.000367304 0 0 2 1 -146.8777591206 -0.0000017259 0.001383119 0.000190394 0 0 3 2 -146.8777596952 -0.0000005745 0.000053539 0.000010521 0 0 4 3 -146.8777597031 -0.0000000080 0.000050726 0.000007142 0 0 5 4 -146.8777597064 -0.0000000032 0.000007482 0.000003705 0 0 6 5 -146.8777597066 -0.0000000002 0.000016235 0.000002625 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777597066 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37772 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 20.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.3 SECONDS, CPU UTILIZATION IS 73.23% STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.3 SECONDS, CPU UTILIZATION IS 73.24% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429662 -0.000520010 0.000574645 2 C -0.000802110 0.000372819 -0.001547255 3 C -0.000066932 -0.000554881 0.000776628 4 C -0.000119341 -0.000456452 0.000267353 5 C 0.000252439 -0.000719276 -0.000807395 6 C 0.000241249 0.000198490 0.000879073 7 C -0.000015617 0.000128184 -0.000539495 8 C 0.000448318 0.000672437 -0.001504833 9 C 0.000140771 0.000025106 0.001900698 10 C -0.000115748 0.000538842 -0.001178709 11 O 0.000061478 -0.000064323 -0.000298821 12 C -0.000042670 -0.000193526 -0.000303403 13 O 0.000097167 0.000558839 -0.000151378 14 C -0.000280588 0.000536771 0.000662082 15 C 0.000087809 -0.000524782 0.000911237 16 C 0.000464203 -0.000089775 -0.002461188 17 C 0.000458910 0.000204992 0.001891959 18 C -0.000014300 0.000350088 0.000014142 19 O 0.000255655 0.000517068 0.000713740 20 O 0.000108354 0.000478442 -0.000302824 21 O 0.000160009 -0.000193104 0.000560366 22 O 0.000100347 -0.000329498 -0.000136703 23 H 0.000171439 -0.000254814 0.000059912 24 H -0.000298735 -0.000163312 0.000757035 25 H 0.000186091 -0.000469586 0.000072011 26 H -0.000656983 -0.000024840 -0.000249878 27 H 0.000446265 -0.000021538 -0.000490400 28 H -0.000042968 0.000372660 -0.000116722 29 H -0.000308881 0.000335557 0.000042588 30 H -0.000035639 -0.000450813 0.000028704 31 H -0.000450327 -0.000259762 -0.000023168 $VIB IVIB= 2 IATOM= 23 ICOORD= 3 E= -146.8777597066 -4.296621830E-04-5.200100935E-04 5.746452764E-04-8.021098299E-04 3.728188051E-04 -1.547255138E-03-6.693209333E-05-5.548811308E-04 7.766278754E-04-1.193414663E-04 -4.564524832E-04 2.673534795E-04 2.524388040E-04-7.192764242E-04-8.073950781E-04 2.412491191E-04 1.984900928E-04 8.790725984E-04-1.561722398E-05 1.281837004E-04 -5.394951040E-04 4.483176115E-04 6.724374395E-04-1.504832881E-03 1.407710558E-04 2.510576779E-05 1.900697687E-03-1.157480675E-04 5.388418674E-04-1.178708869E-03 6.147783951E-05-6.432306053E-05-2.988212647E-04-4.267002830E-05-1.935262116E-04 -3.034031502E-04 9.716722632E-05 5.588387434E-04-1.513782173E-04-2.805882084E-04 5.367705802E-04 6.620821554E-04 8.780881824E-05-5.247818237E-04 9.112373621E-04 4.642028275E-04-8.977469941E-05-2.461188420E-03 4.589097704E-04 2.049920780E-04 1.891959212E-03-1.430018007E-05 3.500883646E-04 1.414183949E-05 2.556552278E-04 5.170677764E-04 7.137397068E-04 1.083540334E-04 4.784417214E-04-3.028239748E-04 1.600089917E-04-1.931037927E-04 5.603658040E-04 1.003466546E-04-3.294982319E-04 -1.367026525E-04 1.714391351E-04-2.548139184E-04 5.991178468E-05-2.987351746E-04 -1.633124301E-04 7.570347411E-04 1.860912322E-04-4.695862869E-04 7.201087131E-05 -6.569834006E-04-2.484047981E-05-2.498784650E-04 4.462651609E-04-2.153818520E-05 -4.903996514E-04-4.296767369E-05 3.726600771E-04-1.167215617E-04-3.088812485E-04 3.355572698E-04 4.258795689E-05-3.563941976E-05-4.508131150E-04 2.870427424E-05 -4.503273103E-04-2.597619169E-04-2.316819619E-05 -2.572859579E+00-5.101833946E-01 8.195612992E-02 1 ATOM 24 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.503423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.3 SECONDS, CPU UTILIZATION IS 73.28% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.3 SECONDS, CPU UTILIZATION IS 73.28% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777508724 -146.8777508724 0.001071928 0.000266943 0 0 2 1 -146.8777523200 -0.0000014477 0.000723986 0.000096151 0 0 3 2 -146.8777525899 -0.0000002699 0.000033864 0.000009463 0 0 4 3 -146.8777525944 -0.0000000045 0.000021218 0.000003516 0 0 5 4 -146.8777525954 -0.0000000010 0.000004243 0.000001092 0 0 6 5 -146.8777525954 -0.0000000001 0.000005369 0.000000539 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777525954 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37326 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 20.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.4 SECONDS, CPU UTILIZATION IS 73.29% STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.4 SECONDS, CPU UTILIZATION IS 73.30% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000433058 -0.000532533 0.000563111 2 C -0.000713152 0.000655896 -0.001460080 3 C -0.000002174 -0.000526901 0.000394191 4 C -0.000099463 -0.000458649 0.000337533 5 C 0.000276395 -0.000733589 -0.000755158 6 C 0.000250429 -0.000066135 0.000871979 7 C 0.000341307 0.000332831 -0.000524670 8 C 0.000442547 0.000668598 -0.001506291 9 C 0.000142999 0.000026762 0.001899041 10 C -0.000112063 0.000536030 -0.001179399 11 O 0.000061130 -0.000057840 -0.000302775 12 C -0.000043477 -0.000192989 -0.000303246 13 O 0.000096153 0.000559864 -0.000171912 14 C -0.000281031 0.000536996 0.000661950 15 C 0.000088645 -0.000525423 0.000911269 16 C 0.000464726 -0.000089093 -0.002461104 17 C 0.000458640 0.000205140 0.001891867 18 C -0.000015263 0.000350471 0.000014075 19 O 0.000257872 0.000516024 0.000712631 20 O 0.000108249 0.000479732 -0.000302100 21 O 0.000159206 -0.000193237 0.000560279 22 O 0.000099391 -0.000328825 -0.000136822 23 H 0.000114317 -0.000264770 0.000260988 24 H -0.000802436 -0.000377901 0.000756858 25 H 0.000186152 -0.000470321 0.000076072 26 H -0.000657016 -0.000025083 -0.000249772 27 H 0.000446424 -0.000021428 -0.000490338 28 H -0.000040630 0.000372309 -0.000116662 29 H -0.000309245 0.000335081 0.000042785 30 H -0.000035350 -0.000450908 0.000028771 31 H -0.000450225 -0.000260107 -0.000023072 $VIB IVIB= 2 IATOM= 24 ICOORD= 1 E= -146.8777525954 -4.330578396E-04-5.325333111E-04 5.631108831E-04-7.131523104E-04 6.558961249E-04 -1.460080409E-03-2.174486363E-06-5.269011349E-04 3.941913285E-04-9.946287804E-05 -4.586491361E-04 3.375334458E-04 2.763952474E-04-7.335888702E-04-7.551576771E-04 2.504287322E-04-6.613480303E-05 8.719785626E-04 3.413072602E-04 3.328313625E-04 -5.246697930E-04 4.425468014E-04 6.685975509E-04-1.506290617E-03 1.429989611E-04 2.676150530E-05 1.899041173E-03-1.120629541E-04 5.360302869E-04-1.179398636E-03 6.113025031E-05-5.783963961E-05-3.027750583E-04-4.347685449E-05-1.929890857E-04 -3.032457881E-04 9.615258291E-05 5.598643290E-04-1.719118313E-04-2.810307612E-04 5.369955409E-04 6.619498815E-04 8.864513488E-05-5.254233771E-04 9.112690152E-04 4.647263546E-04-8.909327903E-05-2.461103507E-03 4.586401070E-04 2.051397422E-04 1.891866551E-03-1.526250411E-05 3.504707779E-04 1.407455355E-05 2.578718966E-04 5.160237330E-04 7.126310965E-04 1.082486153E-04 4.797322565E-04-3.020999662E-04 1.592062100E-04-1.932370235E-04 5.602787029E-04 9.939128068E-05-3.288248834E-04 -1.368215400E-04 1.143169918E-04-2.647704367E-04 2.609881955E-04-8.024356487E-04 -3.779010458E-04 7.568576295E-04 1.861521267E-04-4.703208942E-04 7.607210356E-05 -6.570160410E-04-2.508276823E-05-2.497721360E-04 4.464236222E-04-2.142782923E-05 -4.903378936E-04-4.062974979E-05 3.723086364E-04-1.166621251E-04-3.092448842E-04 3.350809385E-04 4.278494615E-05-3.534999422E-05-4.509082579E-04 2.877140252E-05 -4.502252691E-04-2.601070092E-04-2.307249273E-05 -2.580485029E+00-5.095339634E-01 8.876335446E-02 1 ATOM 24 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.869905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.4 SECONDS, CPU UTILIZATION IS 73.31% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.4 SECONDS, CPU UTILIZATION IS 73.31% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777411067 -146.8777411067 0.000849664 0.000389509 0 0 2 1 -146.8777429327 -0.0000018260 0.000406315 0.000110947 0 0 3 2 -146.8777431251 -0.0000001924 0.000044680 0.000007188 0 0 4 3 -146.8777431283 -0.0000000033 0.000069390 0.000005620 0 0 5 4 -146.8777431306 -0.0000000023 0.000035111 0.000003802 0 0 6 5 -146.8777431315 -0.0000000008 0.000080412 0.000002786 0 0 7 6 -146.8777431326 -0.0000000012 0.000054056 0.000001964 0 0 8 7 -146.8777431331 -0.0000000005 0.000049074 0.000001622 0 0 9 8 -146.8777431334 -0.0000000003 0.000028157 0.000001227 0 0 10 9 -146.8777431335 -0.0000000001 0.000020222 0.000000801 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777431335 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.36732 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 20.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.4 SECONDS, CPU UTILIZATION IS 73.37% STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 73.38% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000444979 -0.000502269 0.000564009 2 C -0.000624517 0.000517244 -0.001461920 3 C -0.000015451 -0.000542627 0.000394215 4 C -0.000123077 -0.000445022 0.000338806 5 C 0.000277101 -0.000686663 -0.000752131 6 C 0.000120259 0.000431599 0.000901132 7 C 0.000152959 0.002344670 -0.000445500 8 C 0.000424392 0.000684768 -0.001506785 9 C 0.000145954 0.000031980 0.001898933 10 C -0.000116937 0.000538036 -0.001179835 11 O 0.000064487 -0.000063301 -0.000303154 12 C -0.000040161 -0.000193795 -0.000303207 13 O 0.000094683 0.000558728 -0.000171950 14 C -0.000282015 0.000537607 0.000661974 15 C 0.000089063 -0.000523296 0.000911291 16 C 0.000462502 -0.000091346 -0.002461185 17 C 0.000459828 0.000206574 0.001891895 18 C -0.000016466 0.000349885 0.000014068 19 O 0.000260084 0.000513097 0.000712722 20 O 0.000109476 0.000478966 -0.000302027 21 O 0.000161820 -0.000191685 0.000560308 22 O 0.000100161 -0.000329176 -0.000136827 23 H 0.000118382 -0.000266577 0.000260995 24 H -0.000518233 -0.002835730 0.000646401 25 H 0.000187202 -0.000469162 0.000076049 26 H -0.000657388 -0.000025174 -0.000249769 27 H 0.000446835 -0.000022450 -0.000490346 28 H -0.000039373 0.000370675 -0.000116655 29 H -0.000310050 0.000335184 0.000042778 30 H -0.000036087 -0.000450788 0.000028782 31 H -0.000450456 -0.000259952 -0.000023064 $VIB IVIB= 2 IATOM= 24 ICOORD= 2 E= -146.8777431335 -4.449789652E-04-5.022689433E-04 5.640087482E-04-6.245168121E-04 5.172441694E-04 -1.461920082E-03-1.545135010E-05-5.426273173E-04 3.942153770E-04-1.230767616E-04 -4.450224963E-04 3.388058612E-04 2.771006639E-04-6.866630125E-04-7.521311306E-04 1.202590540E-04 4.315991294E-04 9.011315193E-04 1.529589406E-04 2.344669598E-03 -4.454995546E-04 4.243916856E-04 6.847680222E-04-1.506784836E-03 1.459544697E-04 3.198006454E-05 1.898933106E-03-1.169368740E-04 5.380362729E-04-1.179834861E-03 6.448737970E-05-6.330106883E-05-3.031544219E-04-4.016124508E-05-1.937951540E-04 -3.032067751E-04 9.468309185E-05 5.587282251E-04-1.719503707E-04-2.820151075E-04 5.376072173E-04 6.619739139E-04 8.906335054E-05-5.232962017E-04 9.112912740E-04 4.625022647E-04-9.134553876E-05-2.461185318E-03 4.598275362E-04 2.065741848E-04 1.891894697E-03-1.646594582E-05 3.498847550E-04 1.406753585E-05 2.600841266E-04 5.130967847E-04 7.127215264E-04 1.094763699E-04 4.789660592E-04-3.020270967E-04 1.618201576E-04-1.916847854E-04 5.603078831E-04 1.001609705E-04-3.291763322E-04 -1.368269304E-04 1.183820278E-04-2.665770067E-04 2.609954258E-04-5.182328444E-04 -2.835729873E-03 6.464007730E-04 1.872016570E-04-4.691616107E-04 7.604852766E-05 -6.573877973E-04-2.517420262E-05-2.497685803E-04 4.468352410E-04-2.244998796E-05 -4.903463575E-04-3.937271193E-05 3.706753432E-04-1.166552529E-04-3.100502194E-04 3.351843274E-04 4.277765861E-05-3.608658213E-05-4.507882502E-04 2.878161683E-05 -4.504557707E-04-2.599523720E-04-2.306387627E-05 -2.572640016E+00-5.126793734E-01 8.884862787E-02 1 ATOM 24 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.175635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 73.35% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 73.39% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777623310 -146.8777623310 0.001368192 0.000325997 0 0 2 1 -146.8777640851 -0.0000017541 0.001600819 0.000179675 0 0 3 2 -146.8777648377 -0.0000007526 0.000124550 0.000019247 0 0 4 3 -146.8777648574 -0.0000000196 0.000104535 0.000013021 0 0 5 4 -146.8777648653 -0.0000000080 0.000024667 0.000007586 0 0 6 5 -146.8777648663 -0.0000000009 0.000039881 0.000005281 0 0 7 6 -146.8777648672 -0.0000000009 0.000013949 0.000001625 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777648672 AFTER 7 ITERATIONS HEAT OF FORMATION IS -186.38096 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 20.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 73.40% STEP CPU TIME = 0.02 TOTAL CPU TIME = 20.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 73.45% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000428717 -0.000520662 0.000573883 2 C -0.000802962 0.000378428 -0.001558832 3 C -0.000027161 -0.000539442 0.000402017 4 C -0.000105213 -0.000456691 0.000332767 5 C 0.000256482 -0.000714722 -0.000782066 6 C 0.000242550 0.000208357 0.000795461 7 C -0.000011888 0.000215153 -0.000187327 8 C 0.000446399 0.000673333 -0.001498958 9 C 0.000141556 0.000025531 0.001899168 10 C -0.000114994 0.000538231 -0.001177570 11 O 0.000059168 -0.000065272 -0.000291083 12 C -0.000042631 -0.000193521 -0.000303619 13 O 0.000096624 0.000560328 -0.000170388 14 C -0.000280627 0.000536774 0.000662029 15 C 0.000087884 -0.000524758 0.000911182 16 C 0.000464187 -0.000089781 -0.002461368 17 C 0.000458934 0.000205024 0.001892201 18 C -0.000014355 0.000350061 0.000014724 19 O 0.000255863 0.000517023 0.000711355 20 O 0.000108198 0.000478702 -0.000301979 21 O 0.000160034 -0.000193088 0.000560495 22 O 0.000100295 -0.000329472 -0.000136570 23 H 0.000115265 -0.000268785 0.000256964 24 H -0.000302350 -0.000271731 0.000592183 25 H 0.000186000 -0.000470118 0.000075500 26 H -0.000656985 -0.000024843 -0.000249982 27 H 0.000446279 -0.000021555 -0.000490589 28 H -0.000042909 0.000372646 -0.000117574 29 H -0.000308961 0.000335439 0.000042575 30 H -0.000035643 -0.000450812 0.000028639 31 H -0.000450323 -0.000259778 -0.000023237 $VIB IVIB= 2 IATOM= 24 ICOORD= 3 E= -146.8777648672 -4.287174638E-04-5.206622151E-04 5.738825285E-04-8.029616907E-04 3.784282023E-04 -1.558832270E-03-2.716054487E-05-5.394415394E-04 4.020167131E-04-1.052132168E-04 -4.566913288E-04 3.327670679E-04 2.564822293E-04-7.147221236E-04-7.820662263E-04 2.425497799E-04 2.083569388E-04 7.954610054E-04-1.188836341E-05 2.151525741E-04 -1.873266570E-04 4.463994424E-04 6.733327680E-04-1.498957882E-03 1.415555203E-04 2.553100271E-05 1.899167859E-03-1.149939297E-04 5.382307284E-04-1.177570152E-03 5.916770501E-05-6.527230814E-05-2.910833923E-04-4.263051350E-05-1.935210345E-04 -3.036191868E-04 9.662385617E-05 5.603278030E-04-1.703876472E-04-2.806268749E-04 5.367743125E-04 6.620292491E-04 8.788420384E-05-5.247579831E-04 9.111823547E-04 4.641871553E-04-8.978087283E-05-2.461368180E-03 4.589339040E-04 2.050243851E-04 1.892201355E-03-1.435482157E-05 3.500613509E-04 1.472357149E-05 2.558634827E-04 5.170229880E-04 7.113548961E-04 1.081984248E-04 4.787019390E-04-3.019789150E-04 1.600337631E-04-1.930880780E-04 5.604948227E-04 1.002948428E-04-3.294715549E-04 -1.365702610E-04 1.152647418E-04-2.687846105E-04 2.569638870E-04-3.023495168E-04 -2.717309017E-04 5.921825888E-04 1.859999457E-04-4.701176808E-04 7.550033659E-05 -6.569854654E-04-2.484307930E-05-2.499821123E-04 4.462790535E-04-2.155465540E-05 -4.905894360E-04-4.290853694E-05 3.726458944E-04-1.175735920E-04-3.089612895E-04 3.354389464E-04 4.257504011E-05-3.564326215E-05-4.508115848E-04 2.863929299E-05 -4.503225606E-04-2.597782826E-04-2.323665969E-05 -2.572723713E+00-5.099636634E-01 8.300191548E-02 1 ATOM 25 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.228820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 73.42% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 73.42% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777433832 -146.8777433832 0.002064738 0.000722714 0 0 2 1 -146.8777496785 -0.0000062954 0.000980008 0.000138009 0 0 3 2 -146.8777505548 -0.0000008763 0.000283783 0.000040754 0 0 4 3 -146.8777506328 -0.0000000780 0.000140990 0.000024228 0 0 5 4 -146.8777506490 -0.0000000162 0.000029013 0.000003345 0 0 6 5 -146.8777506500 -0.0000000010 0.000054252 0.000002973 0 0 7 6 -146.8777506507 -0.0000000008 0.000063084 0.000002294 0 0 8 7 -146.8777506513 -0.0000000006 0.000097664 0.000001891 0 0 9 8 -146.8777506519 -0.0000000006 0.000062209 0.000001772 0 0 10 9 -146.8777506522 -0.0000000003 0.000020777 0.000000919 0 0 11 10 -146.8777506523 -0.0000000001 0.000004236 0.000000472 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-PM6 ENERGY IS -146.8777506523 AFTER 11 ITERATIONS HEAT OF FORMATION IS -186.37204 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 20.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.8 SECONDS, CPU UTILIZATION IS 73.00% STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.9 SECONDS, CPU UTILIZATION IS 72.98% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429808 -0.000529161 0.000563445 2 C -0.000776573 0.000421762 -0.001468611 3 C -0.000029467 -0.000582967 0.000394915 4 C -0.000022692 -0.000277395 0.000339555 5 C 0.000215057 -0.000761708 -0.000755115 6 C 0.000236858 0.000225796 0.000885168 7 C -0.000019968 0.000111487 -0.000534630 8 C 0.000461216 0.000650125 -0.001506917 9 C 0.000141720 0.000023123 0.001899097 10 C -0.000110880 0.000539061 -0.001179572 11 O 0.000053536 -0.000065952 -0.000303030 12 C -0.000044517 -0.000193793 -0.000303275 13 O 0.001907078 0.001238905 -0.000218054 14 C -0.000280060 0.000536480 0.000661954 15 C 0.000088630 -0.000526774 0.000911273 16 C 0.000465811 -0.000087845 -0.002461076 17 C 0.000458293 0.000204654 0.001891845 18 C -0.000014546 0.000350675 0.000014033 19 O 0.000258741 0.000528757 0.000712881 20 O 0.000105333 0.000480663 -0.000302090 21 O 0.000158006 -0.000193905 0.000560251 22 O 0.000098925 -0.000328538 -0.000136830 23 H 0.000100980 -0.000280527 0.000260965 24 H -0.000298792 -0.000162319 0.000760673 25 H -0.001676453 -0.001270527 0.000121328 26 H -0.000656708 -0.000024845 -0.000249764 27 H 0.000446285 -0.000021227 -0.000490329 28 H -0.000042656 0.000372835 -0.000116577 29 H -0.000308320 0.000334399 0.000042770 30 H -0.000034971 -0.000451001 0.000028781 31 H -0.000450060 -0.000260238 -0.000023061 $VIB IVIB= 2 IATOM= 25 ICOORD= 1 E= -146.8777506523 -4.298076202E-04-5.291607733E-04 5.634447497E-04-7.765729353E-04 4.217616363E-04 -1.468611376E-03-2.946729946E-05-5.829671584E-04 3.949147544E-04-2.269170033E-05 -2.773947065E-04 3.395552517E-04 2.150573525E-04-7.617079343E-04-7.551152282E-04 2.368583557E-04 2.257963962E-04 8.851684379E-04-1.996789495E-05 1.114871490E-04 -5.346304215E-04 4.612161032E-04 6.501250567E-04-1.506917293E-03 1.417200094E-04 2.312278446E-05 1.899096847E-03-1.108798159E-04 5.390609298E-04-1.179571809E-03 5.353637134E-05-6.595248835E-05-3.030303884E-04-4.451715882E-05-1.937928576E-04 -3.032752003E-04 1.907078037E-03 1.238905430E-03-2.180541274E-04-2.800600053E-04 5.364795393E-04 6.619537675E-04 8.862968830E-05-5.267744960E-04 9.112729933E-04 4.658110440E-04-8.784511170E-05-2.461075655E-03 4.582932728E-04 2.046537556E-04 1.891844882E-03-1.454577084E-05 3.506751180E-04 1.403266946E-05 2.587408181E-04 5.287569102E-04 7.128807098E-04 1.053334097E-04 4.806630766E-04-3.020898465E-04 1.580063793E-04-1.939053360E-04 5.602510852E-04 9.892484843E-05-3.285375892E-04 -1.368301455E-04 1.009799258E-04-2.805267214E-04 2.609651371E-04-2.987920527E-04 -1.623193920E-04 7.606729003E-04-1.676452527E-03-1.270526676E-03 1.213275766E-04 -6.567084719E-04-2.484463803E-05-2.497637702E-04 4.462851079E-04-2.122689503E-05 -4.903289017E-04-4.265614939E-05 3.728348059E-04-1.165772875E-04-3.083201824E-04 3.343991164E-04 4.277017553E-05-3.497139773E-05-4.510005748E-04 2.878096164E-05 -4.500597405E-04-2.602383556E-04-2.306144735E-05 -2.578237143E+00-5.077636826E-01 8.863250812E-02 1 ATOM 25 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.743236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.9 SECONDS, CPU UTILIZATION IS 73.02% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.9 SECONDS, CPU UTILIZATION IS 73.03% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777447341 -146.8777447341 0.001365877 0.000593993 0 0 2 1 -146.8777479604 -0.0000032262 0.000782558 0.000133599 0 0 3 2 -146.8777483656 -0.0000004052 0.000083196 0.000022149 0 0 4 3 -146.8777483777 -0.0000000121 0.000042336 0.000010054 0 0 5 4 -146.8777483799 -0.0000000022 0.000020217 0.000001599 0 0 6 5 -146.8777483802 -0.0000000003 0.000032480 0.000001231 0 0 7 6 -146.8777483805 -0.0000000002 0.000025664 0.000001061 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777483805 AFTER 7 ITERATIONS HEAT OF FORMATION IS -186.37061 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 20.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.9 SECONDS, CPU UTILIZATION IS 73.08% STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.9 SECONDS, CPU UTILIZATION IS 73.05% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000427529 -0.000528918 0.000563263 2 C -0.000791748 0.000403418 -0.001467949 3 C -0.000036950 -0.000533521 0.000394716 4 C 0.000421539 -0.000027342 0.000329227 5 C 0.000242829 -0.000659442 -0.000752156 6 C 0.000258828 0.000197677 0.000884383 7 C -0.000024903 0.000122621 -0.000534521 8 C 0.000456644 0.000676402 -0.001506371 9 C 0.000139245 0.000021089 0.001898925 10 C -0.000114099 0.000540290 -0.001179540 11 O 0.000057683 -0.000061890 -0.000303035 12 C -0.000043555 -0.000193528 -0.000303280 13 O 0.000393539 0.001040741 -0.000173408 14 C -0.000280316 0.000536687 0.000661961 15 C 0.000088559 -0.000526425 0.000911265 16 C 0.000465470 -0.000088190 -0.002461058 17 C 0.000458497 0.000204705 0.001891835 18 C -0.000014478 0.000350349 0.000014020 19 O 0.000250302 0.000517483 0.000712550 20 O 0.000105687 0.000480780 -0.000302097 21 O 0.000158296 -0.000193758 0.000560239 22 O 0.000099126 -0.000328604 -0.000136844 23 H 0.000101479 -0.000263111 0.000261547 24 H -0.000298977 -0.000162205 0.000760887 25 H -0.000618518 -0.001474744 0.000083542 26 H -0.000656723 -0.000024909 -0.000249752 27 H 0.000446288 -0.000021303 -0.000490321 28 H -0.000042701 0.000372767 -0.000116574 29 H -0.000308371 0.000334101 0.000042815 30 H -0.000035050 -0.000450989 0.000028784 31 H -0.000450093 -0.000260232 -0.000023053 $VIB IVIB= 2 IATOM= 25 ICOORD= 2 E= -146.8777483805 -4.275289798E-04-5.289183030E-04 5.632628663E-04-7.917484089E-04 4.034179197E-04 -1.467948517E-03-3.695016092E-05-5.335211670E-04 3.947161655E-04 4.215390325E-04 -2.734208573E-05 3.292273083E-04 2.428291219E-04-6.594415252E-04-7.521562100E-04 2.588276427E-04 1.976768001E-04 8.843833339E-04-2.490302372E-05 1.226214155E-04 -5.345205734E-04 4.566441945E-04 6.764018228E-04-1.506371388E-03 1.392450887E-04 2.108862884E-05 1.898924996E-03-1.140986867E-04 5.402904644E-04-1.179539927E-03 5.768310384E-05-6.188974167E-05-3.030352313E-04-4.355502996E-05-1.935276106E-04 -3.032800009E-04 3.935391716E-04 1.040740553E-03-1.734082176E-04-2.803158913E-04 5.366870649E-04 6.619606601E-04 8.855888081E-05-5.264252498E-04 9.112649724E-04 4.654698222E-04-8.818955606E-05-2.461058181E-03 4.584965414E-04 2.047045994E-04 1.891835258E-03-1.447790662E-05 3.503488771E-04 1.401992362E-05 2.503018038E-04 5.174827952E-04 7.125499866E-04 1.056868751E-04 4.807797164E-04-3.020967411E-04 1.582962454E-04-1.937577444E-04 5.602385312E-04 9.912637046E-05-3.286035837E-04 -1.368437284E-04 1.014792354E-04-2.631107554E-04 2.615466914E-04-2.989771035E-04 -1.622046304E-04 7.608866584E-04-6.185183632E-04-1.474744256E-03 8.354209751E-05 -6.567228230E-04-2.490886969E-05-2.497524755E-04 4.462875621E-04-2.130306300E-05 -4.903206346E-04-4.270064091E-05 3.727674362E-04-1.165743544E-04-3.083705506E-04 3.341012891E-04 4.281544010E-05-3.505041797E-05-4.509893453E-04 2.878388102E-05 -4.500927053E-04-2.602318964E-04-2.305258951E-05 -2.572382759E+00-5.190676761E-01 8.869350850E-02 1 ATOM 25 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.026253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 20.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.9 SECONDS, CPU UTILIZATION IS 73.09% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 27.9 SECONDS, CPU UTILIZATION IS 73.09% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777533790 -146.8777533790 0.002402386 0.000298111 0 0 2 1 -146.8777574712 -0.0000040922 0.001988483 0.000126129 0 0 3 2 -146.8777585325 -0.0000010613 0.000050876 0.000011154 0 0 4 3 -146.8777585393 -0.0000000068 0.000042342 0.000005984 0 0 5 4 -146.8777585414 -0.0000000021 0.000006389 0.000001013 0 0 6 5 -146.8777585415 -0.0000000001 0.000007747 0.000000612 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777585415 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37699 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 20.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 73.11% STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 73.08% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429587 -0.000519930 0.000564710 2 C -0.000802724 0.000373550 -0.001477001 3 C -0.000027931 -0.000538049 0.000422714 4 C -0.000092971 -0.000453209 0.000354256 5 C 0.000254386 -0.000717321 -0.000783351 6 C 0.000242100 0.000197464 0.000876865 7 C -0.000016167 0.000127475 -0.000532515 8 C 0.000448164 0.000673427 -0.001509367 9 C 0.000140691 0.000025076 0.001900433 10 C -0.000115746 0.000538707 -0.001180144 11 O 0.000061370 -0.000064098 -0.000300865 12 C -0.000042694 -0.000193479 -0.000303377 13 O 0.000046669 0.000546344 -0.000107466 14 C -0.000280597 0.000536773 0.000662179 15 C 0.000087814 -0.000524800 0.000911208 16 C 0.000464228 -0.000089737 -0.002461209 17 C 0.000458917 0.000204967 0.001891980 18 C -0.000014293 0.000350074 0.000014140 19 O 0.000255512 0.000516614 0.000715541 20 O 0.000108407 0.000478417 -0.000301638 21 O 0.000159971 -0.000193129 0.000560391 22 O 0.000100319 -0.000329493 -0.000136626 23 H 0.000115126 -0.000268514 0.000256754 24 H -0.000298808 -0.000163417 0.000760265 25 H 0.000226351 -0.000465006 0.000011779 26 H -0.000656978 -0.000024842 -0.000249958 27 H 0.000446264 -0.000021532 -0.000490410 28 H -0.000042965 0.000372670 -0.000116726 29 H -0.000308878 0.000335574 0.000041995 30 H -0.000035631 -0.000450811 0.000028682 31 H -0.000450320 -0.000259763 -0.000023239 $VIB IVIB= 2 IATOM= 25 ICOORD= 3 E= -146.8777585415 -4.295871356E-04-5.199299961E-04 5.647102425E-04-8.027244683E-04 3.735496596E-04 -1.477001186E-03-2.793102492E-05-5.380487035E-04 4.227143312E-04-9.297086432E-05 -4.532085589E-04 3.542557338E-04 2.543864743E-04-7.173207888E-04-7.833512302E-04 2.420998948E-04 1.974637486E-04 8.768645813E-04-1.616720972E-05 1.274747274E-04 -5.325154424E-04 4.481635138E-04 6.734271979E-04-1.509366696E-03 1.406907985E-04 2.507561493E-05 1.900432532E-03-1.157455015E-04 5.387071356E-04-1.180143878E-03 6.137019258E-05-6.409842632E-05-3.008647883E-04-4.269405801E-05-1.934792109E-04 -3.033770975E-04 4.666920784E-05 5.463442058E-04-1.074660900E-04-2.805973257E-04 5.367729409E-04 6.621792867E-04 8.781432856E-05-5.247998850E-04 9.112079695E-04 4.642281937E-04-8.973743696E-05-2.461209419E-03 4.589173138E-04 2.049667712E-04 1.891980413E-03-1.429289775E-05 3.500744394E-04 1.414002845E-05 2.555115198E-04 5.166136208E-04 7.155410251E-04 1.084073292E-04 4.784167003E-04-3.016378584E-04 1.599709241E-04-1.931289128E-04 5.603909238E-04 1.003190232E-04-3.294934327E-04 -1.366258395E-04 1.151255707E-04-2.685143669E-04 2.567542462E-04-2.988075000E-04 -1.634168133E-04 7.602646765E-04 2.263505746E-04-4.650057178E-04 1.177949635E-05 -6.569781531E-04-2.484209649E-05-2.499577190E-04 4.462641116E-04-2.153217208E-05 -4.904103328E-04-4.296459272E-05 3.726699996E-04-1.167262017E-04-3.088776648E-04 3.355743612E-04 4.199509198E-05-3.563103135E-05-4.508112787E-04 2.868206909E-05 -4.503195430E-04-2.597633258E-04-2.323886890E-05 -2.572876537E+00-5.101807554E-01 7.955792604E-02 1 ATOM 26 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.737525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 20.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 73.15% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 73.15% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777463248 -146.8777463248 0.001025870 0.000151542 0 0 2 1 -146.8777480826 -0.0000017578 0.000644151 0.000064492 0 0 3 2 -146.8777483573 -0.0000002747 0.000047805 0.000012851 0 0 4 3 -146.8777483633 -0.0000000060 0.000024708 0.000004715 0 0 5 4 -146.8777483645 -0.0000000012 0.000009220 0.000000998 0 0 6 5 -146.8777483646 -0.0000000001 0.000017034 0.000000796 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777483646 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37061 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 20.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.1 SECONDS, CPU UTILIZATION IS 73.16% STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.1 SECONDS, CPU UTILIZATION IS 73.14% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430136 -0.000519522 0.000563572 2 C -0.000801590 0.000372649 -0.001468626 3 C -0.000028668 -0.000538876 0.000394993 4 C -0.000103077 -0.000455997 0.000337791 5 C 0.000254625 -0.000721455 -0.000754109 6 C 0.000245580 0.000199646 0.000884548 7 C -0.000017211 0.000127953 -0.000534531 8 C 0.000447031 0.000676107 -0.001506476 9 C 0.000186355 0.000014960 0.001899047 10 C -0.000088593 0.000525399 -0.001179620 11 O 0.000052646 -0.000062931 -0.000303000 12 C 0.000049048 -0.000484075 -0.000302772 13 O 0.000095942 0.000559543 -0.000171956 14 C 0.000048598 0.000333603 0.000661472 15 C 0.000127472 -0.000236730 0.000911685 16 C 0.000488189 -0.000087141 -0.002460661 17 C 0.000454928 0.000205030 0.001891825 18 C 0.000014912 0.000342896 0.000014386 19 O 0.000254139 0.000514380 0.000712641 20 O 0.000171375 0.000548234 -0.000301598 21 O 0.000160776 -0.000187910 0.000560144 22 O 0.000098203 -0.000333656 -0.000136945 23 H 0.000115534 -0.000268853 0.000260924 24 H -0.000298837 -0.000163869 0.000760826 25 H 0.000186366 -0.000469910 0.000076079 26 H -0.001290821 0.000131845 -0.000251177 27 H 0.000446257 -0.000021301 -0.000490341 28 H -0.000043917 0.000368221 -0.000116619 29 H -0.000317264 0.000342593 0.000042745 30 H -0.000037137 -0.000449901 0.000028806 31 H -0.000440726 -0.000260932 -0.000023053 $VIB IVIB= 2 IATOM= 26 ICOORD= 1 E= -146.8777483646 -4.301364040E-04-5.195224262E-04 5.635720805E-04-8.015903103E-04 3.726494889E-04 -1.468625620E-03-2.866764660E-05-5.388758133E-04 3.949934294E-04-1.030769337E-04 -4.559972120E-04 3.377906336E-04 2.546253121E-04-7.214551532E-04-7.541093959E-04 2.455796384E-04 1.996457079E-04 8.845480803E-04-1.721144721E-05 1.279530634E-04 -5.345310244E-04 4.470310462E-04 6.761067905E-04-1.506476138E-03 1.863552320E-04 1.496036322E-05 1.899046509E-03-8.859345063E-05 5.253986418E-04-1.179620278E-03 5.264645665E-05-6.293101552E-05-3.030000182E-04 4.904840529E-05-4.840752142E-04 -3.027716989E-04 9.594185508E-05 5.595428157E-04-1.719564900E-04 4.859830829E-05 3.336032572E-04 6.614720639E-04 1.274719442E-04-2.367295289E-04 9.116849257E-04 4.881887145E-04-8.714107520E-05-2.460661333E-03 4.549277915E-04 2.050295272E-04 1.891825140E-03 1.491224249E-05 3.428963307E-04 1.438617609E-05 2.541388567E-04 5.143802093E-04 7.126413855E-04 1.713748498E-04 5.482337003E-04-3.015977268E-04 1.607763607E-04-1.879100881E-04 5.601438937E-04 9.820334065E-05-3.336556566E-04 -1.369450575E-04 1.155335914E-04-2.688528839E-04 2.609237608E-04-2.988366847E-04 -1.638694401E-04 7.608255130E-04 1.863662215E-04-4.699100469E-04 7.607926947E-05 -1.290820652E-03 1.318452646E-04-2.511769421E-04 4.462573675E-04-2.130088785E-05 -4.903409414E-04-4.391722806E-05 3.682209711E-04-1.166187205E-04-3.172639675E-04 3.425934196E-04 4.274501711E-05-3.713688582E-05-4.499006661E-04 2.880618881E-05 -4.407259250E-04-2.609324433E-04-2.305268109E-05 -2.579245246E+00-5.097822152E-01 8.868739343E-02 1 ATOM 26 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.628774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 20.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.1 SECONDS, CPU UTILIZATION IS 73.21% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.1 SECONDS, CPU UTILIZATION IS 73.21% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777421762 -146.8777421762 0.000852184 0.000266273 0 0 2 1 -146.8777444823 -0.0000023061 0.000382526 0.000073975 0 0 3 2 -146.8777447301 -0.0000002478 0.000054611 0.000008990 0 0 4 3 -146.8777447347 -0.0000000046 0.000080836 0.000006408 0 0 5 4 -146.8777447374 -0.0000000027 0.000027083 0.000003048 0 0 6 5 -146.8777447379 -0.0000000005 0.000053267 0.000002068 0 0 7 6 -146.8777447385 -0.0000000006 0.000031339 0.000001900 0 0 8 7 -146.8777447387 -0.0000000002 0.000035554 0.000001638 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777447387 AFTER 8 ITERATIONS HEAT OF FORMATION IS -186.36833 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 20.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.1 SECONDS, CPU UTILIZATION IS 73.23% STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.1 SECONDS, CPU UTILIZATION IS 73.21% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429305 -0.000519671 0.000563535 2 C -0.000803064 0.000372434 -0.001468599 3 C -0.000028586 -0.000538035 0.000394998 4 C -0.000102473 -0.000457331 0.000337713 5 C 0.000253908 -0.000722139 -0.000754115 6 C 0.000247194 0.000196841 0.000884573 7 C -0.000015747 0.000128931 -0.000534529 8 C 0.000433535 0.000667016 -0.001506519 9 C 0.000191237 -0.000027078 0.001898945 10 C -0.000123790 0.000549418 -0.001179953 11 O 0.000056732 -0.000056649 -0.000302983 12 C -0.000215476 0.000016783 -0.000303659 13 O 0.000096489 0.000560328 -0.000171933 14 C -0.000434104 0.002629110 0.000666644 15 C 0.000263099 -0.000237577 0.000912086 16 C 0.000477836 -0.000073285 -0.002461010 17 C 0.000463943 0.000201759 0.001891895 18 C -0.000024428 0.000345418 0.000014052 19 O 0.000254115 0.000521686 0.000712641 20 O 0.000103286 0.000525674 -0.000301673 21 O 0.000155752 -0.000192571 0.000560265 22 O 0.000069989 -0.000313194 -0.000136841 23 H 0.000115246 -0.000269001 0.000260932 24 H -0.000299015 -0.000163739 0.000760837 25 H 0.000186108 -0.000470235 0.000076078 26 H -0.000498929 -0.002642468 -0.000254919 27 H 0.000446198 -0.000019038 -0.000490332 28 H -0.000044923 0.000373775 -0.000116581 29 H -0.000315331 0.000338170 0.000042739 30 H -0.000034150 -0.000450925 0.000028763 31 H -0.000445347 -0.000274409 -0.000023053 $VIB IVIB= 2 IATOM= 26 ICOORD= 2 E= -146.8777447387 -4.293054141E-04-5.196713413E-04 5.635349685E-04-8.030637459E-04 3.724342403E-04 -1.468599221E-03-2.858632112E-05-5.380352222E-04 3.949980903E-04-1.024728910E-04 -4.573306958E-04 3.377131228E-04 2.539078130E-04-7.221385444E-04-7.541154403E-04 2.471944610E-04 1.968414112E-04 8.845733467E-04-1.574706384E-05 1.289314071E-04 -5.345287224E-04 4.335353135E-04 6.670159372E-04-1.506519365E-03 1.912369636E-04 -2.707798232E-05 1.898944911E-03-1.237896787E-04 5.494179982E-04-1.179952610E-03 5.673238218E-05-5.664903648E-05-3.029826482E-04-2.154759214E-04 1.678339771E-05 -3.036585451E-04 9.648852983E-05 5.603281346E-04-1.719327070E-04-4.341037727E-04 2.629109959E-03 6.666441869E-04 2.630989312E-04-2.375772301E-04 9.120863294E-04 4.778357922E-04-7.328530424E-05-2.461009802E-03 4.639432384E-04 2.017587704E-04 1.891894982E-03-2.442788899E-05 3.454181231E-04 1.405209738E-05 2.541153335E-04 5.216862013E-04 7.126414798E-04 1.032861258E-04 5.256744504E-04-3.016725107E-04 1.557519452E-04-1.925714554E-04 5.602651808E-04 6.998862445E-05-3.131939294E-04 -1.368412294E-04 1.152462698E-04-2.690007709E-04 2.609317881E-04-2.990149150E-04 -1.637389448E-04 7.608372487E-04 1.861081939E-04-4.702349790E-04 7.607756941E-05 -4.989285670E-04-2.642468218E-03-2.549186764E-04 4.461979554E-04-1.903773176E-05 -4.903321221E-04-4.492335872E-05 3.737750947E-04-1.165807380E-04-3.153314632E-04 3.381697786E-04 4.273944711E-05-3.415012682E-05-4.509245072E-04 2.876259788E-05 -4.453467443E-04-2.744090099E-04-2.305300962E-05 -2.573233806E+00-5.118847123E-01 8.868409524E-02 1 ATOM 26 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.037245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 20.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.1 SECONDS, CPU UTILIZATION IS 73.25% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.1 SECONDS, CPU UTILIZATION IS 73.25% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777523554 -146.8777523554 0.001351906 0.000202816 0 0 2 1 -146.8777540522 -0.0000016968 0.001281041 0.000103434 0 0 3 2 -146.8777545897 -0.0000005375 0.000064651 0.000017638 0 0 4 3 -146.8777545979 -0.0000000082 0.000052087 0.000008577 0 0 5 4 -146.8777546003 -0.0000000024 0.000004814 0.000000847 0 0 6 5 -146.8777546003 -0.0000000001 0.000003771 0.000000445 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777546003 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37452 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 20.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.5 SECONDS, CPU UTILIZATION IS 72.55% STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.5 SECONDS, CPU UTILIZATION IS 72.56% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429464 -0.000520001 0.000563703 2 C -0.000802596 0.000373678 -0.001468934 3 C -0.000028156 -0.000538894 0.000395427 4 C -0.000103288 -0.000456877 0.000337248 5 C 0.000254840 -0.000720146 -0.000753198 6 C 0.000242086 0.000197429 0.000883598 7 C -0.000016261 0.000127525 -0.000534288 8 C 0.000448561 0.000672363 -0.001509611 9 C 0.000140902 0.000025115 0.001900370 10 C -0.000115388 0.000538475 -0.001173675 11 O 0.000060877 -0.000064177 -0.000301713 12 C -0.000042872 -0.000193769 -0.000357923 13 O 0.000096585 0.000559848 -0.000171590 14 C -0.000280268 0.000546314 0.001047601 15 C 0.000087489 -0.000523925 0.000845909 16 C 0.000464026 -0.000089014 -0.002514144 17 C 0.000459466 0.000205023 0.001892395 18 C -0.000013923 0.000349615 -0.000024387 19 O 0.000255544 0.000517224 0.000713900 20 O 0.000108367 0.000478516 -0.000305585 21 O 0.000159755 -0.000193295 0.000567406 22 O 0.000100450 -0.000329451 -0.000120022 23 H 0.000115183 -0.000269020 0.000260801 24 H -0.000298805 -0.000163410 0.000760614 25 H 0.000186057 -0.000470159 0.000075884 26 H -0.000657708 -0.000035042 -0.000450787 27 H 0.000446272 -0.000021547 -0.000484904 28 H -0.000042965 0.000372612 -0.000115448 29 H -0.000308928 0.000335569 0.000041122 30 H -0.000035578 -0.000450818 0.000026571 31 H -0.000450262 -0.000259760 -0.000026339 $VIB IVIB= 2 IATOM= 26 ICOORD= 3 E= -146.8777546003 -4.294642663E-04-5.200009497E-04 5.637034996E-04-8.025961720E-04 3.736775927E-04 -1.468934046E-03-2.815624934E-05-5.388936425E-04 3.954265256E-04-1.032883808E-04 -4.568770899E-04 3.372475124E-04 2.548404168E-04-7.201459725E-04-7.531978030E-04 2.420856235E-04 1.974287675E-04 8.835975559E-04-1.626094629E-05 1.275247267E-04 -5.342878687E-04 4.485608639E-04 6.723630737E-04-1.509611195E-03 1.409017106E-04 2.511501867E-05 1.900370028E-03-1.153876848E-04 5.384754880E-04-1.173674581E-03 6.087666127E-05-6.417720064E-05-3.017130289E-04-4.287180890E-05-1.937694017E-04 -3.579234159E-04 9.658505766E-05 5.598481358E-04-1.715897144E-04-2.802684736E-04 5.463139930E-04 1.047600565E-03 8.748863417E-05-5.239253316E-04 8.459088410E-04 4.640262879E-04-8.901433371E-05-2.514143706E-03 4.594663889E-04 2.050228701E-04 1.892394569E-03-1.392278261E-05 3.496146936E-04-2.438726165E-05 2.555444936E-04 5.172241919E-04 7.139001130E-04 1.083667996E-04 4.785156010E-04-3.055845995E-04 1.597552658E-04-1.932953315E-04 5.674060244E-04 1.004500633E-04-3.294512222E-04 -1.200224331E-04 1.151834640E-04-2.690195679E-04 2.608013364E-04-2.988046990E-04 -1.634095690E-04 7.606138415E-04 1.860573207E-04-4.701593167E-04 7.588417778E-05 -6.577075096E-04-3.504152191E-05-4.507871034E-04 4.462724106E-04-2.154722454E-05 -4.849041909E-04-4.296495856E-05 3.726117122E-04-1.154476308E-04-3.089275539E-04 3.355692136E-04 4.112210798E-05-3.557811806E-05-4.508175737E-04 2.657093301E-05 -4.502618587E-04-2.597598289E-04-2.633905300E-05 -2.572771824E+00-5.100864036E-01 8.361081299E-02 1 ATOM 27 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.028135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 20.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.5 SECONDS, CPU UTILIZATION IS 72.60% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.5 SECONDS, CPU UTILIZATION IS 72.57% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777582825 -146.8777582825 0.001032073 0.000180395 0 0 2 1 -146.8777596787 -0.0000013962 0.000673621 0.000056431 0 0 3 2 -146.8777599267 -0.0000002481 0.000032081 0.000009585 0 0 4 3 -146.8777599305 -0.0000000038 0.000022293 0.000003870 0 0 5 4 -146.8777599312 -0.0000000007 0.000003033 0.000000514 0 0 6 5 -146.8777599312 -0.0000000000 0.000004467 0.000000314 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777599312 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37786 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 20.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.6 SECONDS, CPU UTILIZATION IS 72.60% STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.6 SECONDS, CPU UTILIZATION IS 72.61% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429376 -0.000520258 0.000563551 2 C -0.000802784 0.000374067 -0.001468600 3 C -0.000027999 -0.000539202 0.000394988 4 C -0.000103439 -0.000456606 0.000337767 5 C 0.000255437 -0.000720057 -0.000754077 6 C 0.000241946 0.000196702 0.000884574 7 C -0.000016455 0.000127419 -0.000534557 8 C 0.000446927 0.000672119 -0.001506500 9 C 0.000143126 0.000025649 0.001899033 10 C -0.000116802 0.000543528 -0.001179509 11 O 0.000061477 -0.000064244 -0.000303127 12 C -0.000021717 -0.000181362 -0.000303058 13 O 0.000096588 0.000559649 -0.000171967 14 C -0.000279764 0.000536476 0.000661966 15 C 0.000115105 -0.000530108 0.000910898 16 C 0.000560396 -0.000405661 -0.002461593 17 C 0.000804592 0.000084785 0.001891958 18 C 0.000021690 0.000615234 0.000014322 19 O 0.000255922 0.000517617 0.000712655 20 O 0.000108025 0.000478904 -0.000302098 21 O 0.000158808 -0.000183586 0.000560355 22 O 0.000097601 -0.000337802 -0.000136795 23 H 0.000115183 -0.000269018 0.000260928 24 H -0.000298640 -0.000162839 0.000760852 25 H 0.000186084 -0.000470145 0.000076077 26 H -0.000656979 -0.000024950 -0.000249752 27 H -0.000080788 0.000128147 -0.000490271 28 H -0.000041058 0.000382109 -0.000116567 29 H -0.000308901 0.000335306 0.000042798 30 H -0.000036733 -0.000452200 0.000028773 31 H -0.000447475 -0.000259671 -0.000023022 $VIB IVIB= 2 IATOM= 27 ICOORD= 1 E= -146.8777599312 -4.293756797E-04-5.202579238E-04 5.635512694E-04-8.027838747E-04 3.740671121E-04 -1.468599968E-03-2.799853972E-05-5.392023325E-04 3.949878730E-04-1.034386184E-04 -4.566057458E-04 3.377665701E-04 2.554372723E-04-7.200569009E-04-7.540773691E-04 2.419464253E-04 1.967017670E-04 8.845736766E-04-1.645498529E-05 1.274193255E-04 -5.345572309E-04 4.469270987E-04 6.721190686E-04-1.506500477E-03 1.431258439E-04 2.564871337E-05 1.899032669E-03-1.168020420E-04 5.435280913E-04-1.179508685E-03 6.147717244E-05-6.424439814E-05-3.031266419E-04-2.171695622E-05-1.813617723E-04 -3.030582224E-04 9.658758431E-05 5.596486332E-04-1.719670378E-04-2.797640309E-04 5.364761583E-04 6.619660530E-04 1.151050867E-04-5.301082135E-04 9.108981105E-04 5.603958393E-04-4.056610932E-04-2.461592717E-03 8.045919925E-04 8.478496662E-05 1.891957771E-03 2.169005926E-05 6.152337112E-04 1.432205139E-05 2.559218194E-04 5.176166841E-04 7.126554821E-04 1.080254856E-04 4.789036099E-04-3.020982459E-04 1.588082968E-04-1.835855249E-04 5.603553848E-04 9.760135838E-05-3.378016052E-04 -1.367947346E-04 1.151832034E-04-2.690179810E-04 2.609275269E-04-2.986400600E-04 -1.628386088E-04 7.608521230E-04 1.860842304E-04-4.701451278E-04 7.607692673E-05 -6.569788350E-04-2.495044452E-05-2.497523233E-04-8.078783497E-05 1.281468995E-04 -4.902705900E-04-4.105842149E-05 3.821091244E-04-1.165673077E-04-3.089006458E-04 3.353056552E-04 4.279763533E-05-3.673330929E-05-4.522003996E-04 2.877252455E-05 -4.474749352E-04-2.596714486E-04-2.302209715E-05 -2.579376425E+00-5.103454466E-01 8.868280596E-02 1 ATOM 27 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.817702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.6 SECONDS, CPU UTILIZATION IS 72.64% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.6 SECONDS, CPU UTILIZATION IS 72.64% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777423921 -146.8777423921 0.000806267 0.000286120 0 0 2 1 -146.8777441185 -0.0000017264 0.000340674 0.000076762 0 0 3 2 -146.8777442823 -0.0000001638 0.000037810 0.000004853 0 0 4 3 -146.8777442836 -0.0000000013 0.000037299 0.000002750 0 0 5 4 -146.8777442840 -0.0000000005 0.000008544 0.000000802 0 0 6 5 -146.8777442841 -0.0000000001 0.000010149 0.000000553 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777442841 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.36804 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 20.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.7 SECONDS, CPU UTILIZATION IS 72.65% STEP CPU TIME = 0.02 TOTAL CPU TIME = 20.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.7 SECONDS, CPU UTILIZATION IS 72.70% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430664 -0.000519047 0.000563597 2 C -0.000800591 0.000372101 -0.001468642 3 C -0.000029024 -0.000538551 0.000394983 4 C -0.000102906 -0.000456430 0.000337797 5 C 0.000253727 -0.000720279 -0.000754087 6 C 0.000245504 0.000199068 0.000884528 7 C -0.000017791 0.000127893 -0.000534529 8 C 0.000454674 0.000676885 -0.001506463 9 C 0.000134581 0.000023748 0.001898990 10 C -0.000109652 0.000541375 -0.001179481 11 O 0.000055724 -0.000065449 -0.000303072 12 C -0.000027588 -0.000193262 -0.000303291 13 O 0.000095874 0.000559813 -0.000171956 14 C -0.000285000 0.000530115 0.000661915 15 C 0.000077218 -0.000507247 0.000911375 16 C 0.000262761 0.000124561 -0.002460909 17 C 0.000346718 0.002399397 0.001883788 18 C 0.000120650 0.000644919 0.000014283 19 O 0.000254288 0.000514325 0.000712660 20 O 0.000109678 0.000475719 -0.000302112 21 O 0.000180157 -0.000184050 0.000560467 22 O 0.000106121 -0.000333799 -0.000136829 23 H 0.000115626 -0.000268857 0.000260921 24 H -0.000298699 -0.000164377 0.000760813 25 H 0.000186386 -0.000469929 0.000076078 26 H -0.000656752 -0.000022405 -0.000249776 27 H 0.000594338 -0.002747761 -0.000483127 28 H -0.000035991 0.000367753 -0.000116494 29 H -0.000308875 0.000337067 0.000042803 30 H -0.000039241 -0.000445897 0.000028842 31 H -0.000451251 -0.000257395 -0.000023072 $VIB IVIB= 2 IATOM= 27 ICOORD= 2 E= -146.8777442841 -4.306637994E-04-5.190473867E-04 5.635967832E-04-8.005914933E-04 3.721012667E-04 -1.468642139E-03-2.902441241E-05-5.385510917E-04 3.949826737E-04-1.029062304E-04 -4.564303861E-04 3.377972135E-04 2.537267846E-04-7.202793743E-04-7.540874947E-04 2.455041242E-04 1.990675035E-04 8.845284058E-04-1.779084913E-05 1.278931287E-04 -5.345292869E-04 4.546739550E-04 6.768847772E-04-1.506462617E-03 1.345813742E-04 2.374814612E-05 1.898989976E-03-1.096524196E-04 5.413745516E-04-1.179480827E-03 5.572445076E-05-6.544939905E-05-3.030715267E-04-2.758815323E-05-1.932620326E-04 -3.032909238E-04 9.587374938E-05 5.598131295E-04-1.719564102E-04-2.849997502E-04 5.301152638E-04 6.619149190E-04 7.721790706E-05-5.072470200E-04 9.113746732E-04 2.627613128E-04 1.245607648E-04-2.460908657E-03 3.467182982E-04 2.399397470E-03 1.883787538E-03 1.206498950E-04 6.449186728E-04 1.428348952E-05 2.542882786E-04 5.143252364E-04 7.126599526E-04 1.096777230E-04 4.757185759E-04-3.021117707E-04 1.801568472E-04-1.840499729E-04 5.604670442E-04 1.061212265E-04-3.337994221E-04 -1.368289301E-04 1.156256980E-04-2.688574225E-04 2.609205514E-04-2.986989734E-04 -1.643770058E-04 7.608127190E-04 1.863862642E-04-4.699285374E-04 7.607804121E-05 -6.567523364E-04-2.240530414E-05-2.497764749E-04 5.943377092E-04-2.747761302E-03 -4.831266105E-04-3.599060158E-05 3.677526955E-04-1.164938302E-04-3.088749817E-04 3.370668499E-04 4.280348082E-05-3.924105377E-05-4.458972306E-04 2.884207260E-05 -4.512505433E-04-2.573951448E-04-2.307203669E-05 -2.572902863E+00-5.122319861E-01 8.867981867E-02 1 ATOM 27 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.033791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.7 SECONDS, CPU UTILIZATION IS 72.70% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.7 SECONDS, CPU UTILIZATION IS 72.70% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777498606 -146.8777498606 0.001352688 0.000238135 0 0 2 1 -146.8777515294 -0.0000016688 0.001289250 0.000106485 0 0 3 2 -146.8777520649 -0.0000005355 0.000058045 0.000016828 0 0 4 3 -146.8777520719 -0.0000000070 0.000047218 0.000008429 0 0 5 4 -146.8777520740 -0.0000000021 0.000003500 0.000001253 0 0 6 5 -146.8777520741 -0.0000000001 0.000003989 0.000000659 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777520741 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37293 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 20.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.7 SECONDS, CPU UTILIZATION IS 72.71% STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.7 SECONDS, CPU UTILIZATION IS 72.72% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429469 -0.000520008 0.000563727 2 C -0.000802598 0.000373674 -0.001468918 3 C -0.000028147 -0.000538880 0.000395256 4 C -0.000103284 -0.000456883 0.000337530 5 C 0.000254891 -0.000720163 -0.000753837 6 C 0.000242145 0.000197421 0.000884265 7 C -0.000016273 0.000127546 -0.000534195 8 C 0.000448485 0.000672398 -0.001506935 9 C 0.000140892 0.000025153 0.001899856 10 C -0.000115472 0.000538634 -0.001178813 11 O 0.000060868 -0.000064219 -0.000302827 12 C -0.000042001 -0.000193780 -0.000352313 13 O 0.000096569 0.000559853 -0.000171823 14 C -0.000281238 0.000536694 0.000662242 15 C 0.000087530 -0.000523843 0.000860165 16 C 0.000463244 -0.000090030 -0.002524795 17 C 0.000459113 0.000190461 0.002287192 18 C -0.000013261 0.000351488 -0.000033452 19 O 0.000255570 0.000517205 0.000712821 20 O 0.000108298 0.000478530 -0.000301642 21 O 0.000160134 -0.000192803 0.000577302 22 O 0.000100503 -0.000329318 -0.000133180 23 H 0.000115182 -0.000269023 0.000260856 24 H -0.000298807 -0.000163424 0.000760570 25 H 0.000186066 -0.000470163 0.000075991 26 H -0.000657001 -0.000024849 -0.000244334 27 H 0.000446014 -0.000009266 -0.000715490 28 H -0.000043018 0.000372643 -0.000104910 29 H -0.000308885 0.000335520 0.000042523 30 H -0.000035668 -0.000450796 0.000028603 31 H -0.000450384 -0.000259771 -0.000021434 $VIB IVIB= 2 IATOM= 27 ICOORD= 3 E= -146.8777520741 -4.294692218E-04-5.200080019E-04 5.637268077E-04-8.025976679E-04 3.736737872E-04 -1.468918342E-03-2.814730901E-05-5.388804002E-04 3.952563858E-04-1.032836318E-04 -4.568825643E-04 3.375295864E-04 2.548906212E-04-7.201629780E-04-7.538372970E-04 2.421454316E-04 1.974205017E-04 8.842652143E-04-1.627315512E-05 1.275460935E-04 -5.341949251E-04 4.484848109E-04 6.723976173E-04-1.506935440E-03 1.408920479E-04 2.515279291E-05 1.899856387E-03-1.154715732E-04 5.386341707E-04-1.178812740E-03 6.086788021E-05-6.421875414E-05-3.028270210E-04-4.200118223E-05-1.937795043E-04 -3.523131137E-04 9.656871532E-05 5.598529400E-04-1.718233943E-04-2.812382300E-04 5.366942555E-04 6.622422827E-04 8.753036488E-05-5.238432667E-04 8.601650822E-04 4.632440602E-04-9.003028085E-05-2.524794550E-03 4.591134312E-04 1.904609774E-04 2.287191637E-03-1.326141076E-05 3.514875768E-04-3.345213683E-05 2.555700802E-04 5.172048649E-04 7.128206922E-04 1.082982987E-04 4.785297725E-04-3.016419219E-04 1.601335433E-04-1.928028509E-04 5.773020890E-04 1.005031482E-04-3.293179219E-04 -1.331799821E-04 1.151823735E-04-2.690232986E-04 2.608560034E-04-2.988070451E-04 -1.634238364E-04 7.605696850E-04 1.860660640E-04-4.701631934E-04 7.599139436E-05 -6.570006142E-04-2.484884962E-05-2.443336930E-04 4.460139219E-04-9.266226597E-06 -7.154904060E-04-4.301783561E-05 3.726431736E-04-1.049099218E-04-3.088845821E-04 3.355202698E-04 4.252332585E-05-3.566759784E-05-4.507955096E-04 2.860276994E-05 -4.503837363E-04-2.597713563E-04-2.143445860E-05 -2.572765532E+00-5.101814472E-01 8.357583589E-02 1 ATOM 28 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.114118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.8 SECONDS, CPU UTILIZATION IS 72.73% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.8 SECONDS, CPU UTILIZATION IS 72.73% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777443790 -146.8777443790 0.000722899 0.000326067 0 0 2 1 -146.8777460901 -0.0000017111 0.000319067 0.000090568 0 0 3 2 -146.8777462780 -0.0000001879 0.000040611 0.000005673 0 0 4 3 -146.8777462809 -0.0000000029 0.000042456 0.000002734 0 0 5 4 -146.8777462820 -0.0000000011 0.000013082 0.000001264 0 0 6 5 -146.8777462821 -0.0000000002 0.000025612 0.000000950 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777462821 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.36930 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 21.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.8 SECONDS, CPU UTILIZATION IS 72.77% STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.8 SECONDS, CPU UTILIZATION IS 72.78% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430249 -0.000520250 0.000563585 2 C -0.000801764 0.000373702 -0.001468709 3 C -0.000027789 -0.000540583 0.000394983 4 C -0.000103789 -0.000454461 0.000337801 5 C 0.000259578 -0.000720806 -0.000753987 6 C 0.000255226 0.000189665 0.000884076 7 C -0.000022906 0.000129163 -0.000534372 8 C 0.000434719 0.000673349 -0.001506428 9 C 0.000151890 0.000025409 0.001898974 10 C -0.000140418 0.000542504 -0.001179607 11 O 0.000066747 -0.000067011 -0.000302955 12 C 0.000008375 -0.000332259 -0.000303144 13 O 0.000095963 0.000558300 -0.000171954 14 C -0.000287525 0.000539922 0.000662170 15 C 0.000097355 -0.000529294 0.000911283 16 C 0.000483466 -0.000065788 -0.002460537 17 C 0.000859653 0.000198027 0.001893612 18 C 0.001800424 -0.000367012 0.000019594 19 O 0.000258645 0.000517535 0.000712644 20 O 0.000106871 0.000480328 -0.000302067 21 O 0.000159563 -0.000198351 0.000560177 22 O 0.000090074 -0.000323046 -0.000136872 23 H 0.000115568 -0.000268868 0.000260910 24 H -0.000296452 -0.000159932 0.000760877 25 H 0.000186472 -0.000469915 0.000076064 26 H -0.000657954 -0.000026909 -0.000249776 27 H 0.000448032 -0.000014583 -0.000490384 28 H -0.002317777 0.001209575 -0.000124453 29 H -0.000309108 0.000334096 0.000042792 30 H -0.000033243 -0.000449466 0.000028756 31 H -0.000449650 -0.000263040 -0.000023052 $VIB IVIB= 2 IATOM= 28 ICOORD= 1 E= -146.8777462821 -4.302491877E-04-5.202500812E-04 5.635847258E-04-8.017638258E-04 3.737018273E-04 -1.468708627E-03-2.778930977E-05-5.405830200E-04 3.949825877E-04-1.037886379E-04 -4.544605647E-04 3.378011831E-04 2.595783435E-04-7.208056397E-04-7.539873583E-04 2.552257772E-04 1.896653532E-04 8.840755428E-04-2.290571687E-05 1.291626965E-04 -5.343717017E-04 4.347193441E-04 6.733487818E-04-1.506428216E-03 1.518904925E-04 2.540937703E-05 1.898974199E-03-1.404178762E-04 5.425036686E-04-1.179607175E-03 6.674725080E-05-6.701106801E-05-3.029546627E-04 8.375300722E-06-3.322590542E-04 -3.031444405E-04 9.596325226E-05 5.583000635E-04-1.719537050E-04-2.875247523E-04 5.399217188E-04 6.621703170E-04 9.735472918E-05-5.292939378E-04 9.112833890E-04 4.834658244E-04-6.578823240E-05-2.460537466E-03 8.596531686E-04 1.980269945E-04 1.893611832E-03 1.800423953E-03-3.670120278E-04 1.959368723E-05 2.586451045E-04 5.175346591E-04 7.126444545E-04 1.068714787E-04 4.803278871E-04-3.020670715E-04 1.595626737E-04-1.983508815E-04 5.601766337E-04 9.007397788E-05-3.230458531E-04 -1.368721013E-04 1.155684488E-04-2.688684311E-04 2.609096621E-04-2.964517331E-04 -1.599324748E-04 7.608770904E-04 1.864719074E-04-4.699151822E-04 7.606406405E-05 -6.579541457E-04-2.690947781E-05-2.497756874E-04 4.480318789E-04-1.458316647E-05 -4.903835395E-04-2.317776729E-03 1.209574976E-03-1.244532924E-04-3.091082450E-04 3.340962743E-04 4.279230749E-05-3.324301872E-05-4.494655288E-04 2.875556014E-05 -4.496497290E-04-2.630396562E-04-2.305219249E-05 -2.575615782E+00-5.117695752E-01 8.870153478E-02 1 ATOM 28 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.156037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.8 SECONDS, CPU UTILIZATION IS 72.75% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.8 SECONDS, CPU UTILIZATION IS 72.79% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777552425 -146.8777552425 0.000916548 0.000176654 0 0 2 1 -146.8777567428 -0.0000015004 0.000567406 0.000059611 0 0 3 2 -146.8777569766 -0.0000002338 0.000037943 0.000008916 0 0 4 3 -146.8777569811 -0.0000000045 0.000020629 0.000003510 0 0 5 4 -146.8777569820 -0.0000000009 0.000004500 0.000000902 0 0 6 5 -146.8777569821 -0.0000000000 0.000008372 0.000000692 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777569821 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37601 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 21.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 28.8 SECONDS, CPU UTILIZATION IS 72.82% STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 28.9 SECONDS, CPU UTILIZATION IS 72.83% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430343 -0.000518880 0.000563593 2 C -0.000801175 0.000371689 -0.001468643 3 C -0.000028724 -0.000538226 0.000394999 4 C -0.000102922 -0.000456876 0.000337764 5 C 0.000253703 -0.000720691 -0.000754071 6 C 0.000249539 0.000197583 0.000884446 7 C -0.000018021 0.000129162 -0.000534526 8 C 0.000453104 0.000676213 -0.001506433 9 C 0.000133012 0.000024696 0.001898989 10 C -0.000120032 0.000558174 -0.001179476 11 O 0.000070252 -0.000049794 -0.000302984 12 C -0.000318083 0.000090342 -0.000303512 13 O 0.000096010 0.000560071 -0.000171949 14 C -0.000278190 0.000566873 0.000662157 15 C 0.000085113 -0.000525117 0.000911283 16 C 0.000474159 -0.000076048 -0.002460705 17 C 0.000591050 0.000144493 0.001892127 18 C -0.000749398 0.001026869 0.000011415 19 O 0.000254830 0.000514812 0.000712646 20 O 0.000111255 0.000475789 -0.000302128 21 O 0.000166299 -0.000197780 0.000560163 22 O 0.000103836 -0.000332088 -0.000136857 23 H 0.000115492 -0.000268899 0.000260925 24 H -0.000299158 -0.000165406 0.000760817 25 H 0.000186267 -0.000470064 0.000076081 26 H -0.000661410 -0.000023596 -0.000249812 27 H 0.000455538 -0.000026372 -0.000490343 28 H 0.000802829 -0.000596358 -0.000114507 29 H -0.000308901 0.000336668 0.000042811 30 H -0.000035468 -0.000448687 0.000028796 31 H -0.000450463 -0.000258552 -0.000023064 $VIB IVIB= 2 IATOM= 28 ICOORD= 2 E= -146.8777569821 -4.303433122E-04-5.188800493E-04 5.635926695E-04-8.011754720E-04 3.716886008E-04 -1.468643482E-03-2.872374643E-05-5.382259487E-04 3.949985718E-04-1.029220744E-04 -4.568756368E-04 3.377638951E-04 2.537026963E-04-7.206911741E-04-7.540709527E-04 2.495394165E-04 1.975827165E-04 8.844460770E-04-1.802068603E-05 1.291622630E-04 -5.345258405E-04 4.531042922E-04 6.762131622E-04-1.506432679E-03 1.330115280E-04 2.469553865E-05 1.898988683E-03-1.200316198E-04 5.581744091E-04-1.179476103E-03 7.025156248E-05-4.979403328E-05-3.029844677E-04-3.180828236E-04 9.034156968E-05 -3.035116140E-04 9.601036064E-05 5.600711830E-04-1.719492312E-04-2.781900863E-04 5.668725755E-04 6.621567350E-04 8.511305120E-05-5.251171134E-04 9.112827561E-04 4.741591363E-04-7.604818518E-05-2.460704826E-03 5.910503592E-04 1.444927954E-04 1.892126653E-03-7.493978705E-04 1.026869491E-03 1.141499084E-05 2.548302842E-04 5.148121885E-04 7.126458857E-04 1.112550568E-04 4.757889982E-04-3.021276843E-04 1.662985962E-04-1.977800437E-04 5.601626577E-04 1.038362448E-04-3.320876311E-04 -1.368565603E-04 1.154917628E-04-2.688988118E-04 2.609250346E-04-2.991584289E-04 -1.654059154E-04 7.608170246E-04 1.862668924E-04-4.700640945E-04 7.608093671E-05 -6.614096086E-04-2.359600382E-05-2.498117437E-04 4.555381000E-04-2.637211661E-05 -4.903432602E-04 8.028285223E-04-5.963577158E-04-1.145067635E-04-3.089011625E-04 3.366675220E-04 4.281064897E-05-3.546818864E-05-4.486865587E-04 2.879611264E-05 -4.504627825E-04-2.585519817E-04-2.306412405E-05 -2.574326657E+00-5.155083868E-01 8.868706163E-02 1 ATOM 28 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.045318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 28.9 SECONDS, CPU UTILIZATION IS 72.81% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 28.9 SECONDS, CPU UTILIZATION IS 72.81% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777535870 -146.8777535870 0.001345526 0.000203490 0 0 2 1 -146.8777552576 -0.0000016706 0.001296263 0.000097709 0 0 3 2 -146.8777558036 -0.0000005461 0.000064469 0.000015512 0 0 4 3 -146.8777558121 -0.0000000085 0.000049758 0.000008043 0 0 5 4 -146.8777558146 -0.0000000025 0.000003934 0.000000725 0 0 6 5 -146.8777558146 -0.0000000000 0.000003693 0.000000366 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777558146 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37528 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 21.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.0 SECONDS, CPU UTILIZATION IS 72.71% STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.0 SECONDS, CPU UTILIZATION IS 72.69% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429439 -0.000520011 0.000563932 2 C -0.000802653 0.000373684 -0.001469475 3 C -0.000028135 -0.000538870 0.000395597 4 C -0.000103292 -0.000456893 0.000337178 5 C 0.000254860 -0.000720169 -0.000753397 6 C 0.000242152 0.000197425 0.000884028 7 C -0.000016213 0.000127567 -0.000533281 8 C 0.000448522 0.000672371 -0.001508396 9 C 0.000140855 0.000025156 0.001899130 10 C -0.000115542 0.000538691 -0.001169839 11 O 0.000060850 -0.000064211 -0.000301664 12 C -0.000042395 -0.000194466 -0.000361484 13 O 0.000096580 0.000559856 -0.000171696 14 C -0.000281065 0.000537114 0.000622046 15 C 0.000088025 -0.000524037 0.000905791 16 C 0.000465165 -0.000090301 -0.002512931 17 C 0.000460282 0.000204290 0.001837955 18 C -0.000003995 0.000346886 0.000415638 19 O 0.000255565 0.000517216 0.000713178 20 O 0.000108319 0.000478522 -0.000301642 21 O 0.000159751 -0.000193264 0.000562045 22 O 0.000100495 -0.000329519 -0.000131067 23 H 0.000115178 -0.000269021 0.000260780 24 H -0.000298883 -0.000163482 0.000759834 25 H 0.000186059 -0.000470162 0.000075924 26 H -0.000657015 -0.000024849 -0.000248633 27 H 0.000446278 -0.000021440 -0.000478669 28 H -0.000055485 0.000376988 -0.000341116 29 H -0.000308889 0.000335519 0.000042598 30 H -0.000035595 -0.000450853 0.000029920 31 H -0.000450338 -0.000259739 -0.000022284 $VIB IVIB= 2 IATOM= 28 ICOORD= 3 E= -146.8777558146 -4.294393163E-04-5.200105598E-04 5.639324689E-04-8.026526397E-04 3.736842505E-04 -1.469475177E-03-2.813527741E-05-5.388695960E-04 3.955972948E-04-1.032924818E-04 -4.568933746E-04 3.371784985E-04 2.548599859E-04-7.201688940E-04-7.533971065E-04 2.421522733E-04 1.974252323E-04 8.840276461E-04-1.621257874E-05 1.275674865E-04 -5.332813510E-04 4.485215208E-04 6.723714048E-04-1.508395850E-03 1.408548575E-04 2.515640151E-05 1.899129527E-03-1.155420570E-04 5.386907777E-04-1.169839200E-03 6.084992667E-05-6.421058348E-05-3.016642544E-04-4.239456432E-05-1.944657677E-04 -3.614842315E-04 9.657962058E-05 5.598555359E-04-1.716959180E-04-2.810653253E-04 5.371142244E-04 6.220460024E-04 8.802452129E-05-5.240370922E-04 9.057910340E-04 4.651650133E-04-9.030122233E-05-2.512930696E-03 4.602823478E-04 2.042899180E-04 1.837955421E-03-3.994817680E-06 3.468861733E-04 4.156377652E-04 2.555645437E-04 5.172156140E-04 7.131784677E-04 1.083192774E-04 4.785215922E-04-3.016417119E-04 1.597505580E-04-1.932635268E-04 5.620448240E-04 1.004945823E-04-3.295194474E-04 -1.310668910E-04 1.151781700E-04-2.690208872E-04 2.607797199E-04-2.988828423E-04 -1.634824398E-04 7.598343128E-04 1.860587921E-04-4.701615311E-04 7.592371824E-05 -6.570154512E-04-2.484932863E-05-2.486325687E-04 4.462779567E-04-2.143998477E-05 -4.786688844E-04-5.548466628E-05 3.769881933E-04-3.411161777E-04-3.088886494E-04 3.355192280E-04 4.259770463E-05-3.559527066E-05-4.508529950E-04 2.991993661E-05 -4.503380092E-04-2.597388014E-04-2.228432317E-05 -2.572745682E+00-5.101363307E-01 8.461132765E-02 1 ATOM 29 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.447464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 21.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.0 SECONDS, CPU UTILIZATION IS 72.74% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.0 SECONDS, CPU UTILIZATION IS 72.74% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777472389 -146.8777472389 0.001655088 0.000284513 0 0 2 1 -146.8777512285 -0.0000039896 0.001119406 0.000096420 0 0 3 2 -146.8777519711 -0.0000007426 0.000118054 0.000017585 0 0 4 3 -146.8777519901 -0.0000000190 0.000091149 0.000008565 0 0 5 4 -146.8777519958 -0.0000000057 0.000014505 0.000001999 0 0 6 5 -146.8777519962 -0.0000000004 0.000021076 0.000001410 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777519962 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37288 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 21.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.1 SECONDS, CPU UTILIZATION IS 72.78% STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.1 SECONDS, CPU UTILIZATION IS 72.79% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430367 -0.000519324 0.000563581 2 C -0.000800910 0.000371873 -0.001468648 3 C -0.000030850 -0.000537136 0.000395070 4 C -0.000098433 -0.000457788 0.000337700 5 C 0.000229687 -0.000698272 -0.000753848 6 C 0.000218948 0.000193170 0.000885196 7 C -0.000009231 0.000125035 -0.000534692 8 C 0.000561726 0.000498552 -0.001506161 9 C 0.000111414 -0.000405563 0.001899457 10 C -0.000062421 0.000506741 -0.001179705 11 O 0.000078372 -0.000074536 -0.000303419 12 C -0.000034904 -0.000186271 -0.000303172 13 O 0.000095161 0.000560694 -0.000171966 14 C -0.000280370 0.000541863 0.000662002 15 C 0.000085276 -0.000521675 0.000911266 16 C 0.000463770 -0.000090895 -0.002461106 17 C 0.000459783 0.000205029 0.001891847 18 C -0.000014581 0.000348177 0.000014016 19 O 0.000215538 0.000592878 0.000712088 20 O 0.000637752 0.001084044 -0.000302524 21 O 0.000160973 -0.000192888 0.000560271 22 O 0.000102465 -0.000332268 -0.000136838 23 H 0.000115621 -0.000268814 0.000260932 24 H -0.000299159 -0.000164297 0.000760774 25 H 0.000186598 -0.000469638 0.000076083 26 H -0.000665214 -0.000031313 -0.000249817 27 H 0.000446235 -0.000021503 -0.000490325 28 H -0.000043193 0.000372658 -0.000116572 29 H -0.000913442 0.000279307 0.000042778 30 H -0.000036012 -0.000450472 0.000028793 31 H -0.000450233 -0.000257367 -0.000023061 $VIB IVIB= 2 IATOM= 29 ICOORD= 1 E= -146.8777519962 -4.303670453E-04-5.193241100E-04 5.635810322E-04-8.009096396E-04 3.718733025E-04 -1.468647586E-03-3.085019515E-05-5.371357532E-04 3.950704939E-04-9.843276319E-05 -4.577877026E-04 3.376996645E-04 2.296870507E-04-6.982722083E-04-7.538477531E-04 2.189478918E-04 1.931702271E-04 8.851964672E-04-9.231406109E-06 1.250347706E-04 -5.346922623E-04 5.617264159E-04 4.985520466E-04-1.506161405E-03 1.114140940E-04 -4.055633498E-04 1.899456924E-03-6.242137540E-05 5.067412657E-04-1.179704572E-03 7.837240051E-05-7.453588473E-05-3.034194869E-04-3.490386954E-05-1.862711629E-04 -3.031720548E-04 9.516058671E-05 5.606936048E-04-1.719655418E-04-2.803702953E-04 5.418633551E-04 6.620016802E-04 8.527631398E-05-5.216750052E-04 9.112657782E-04 4.637699397E-04-9.089539029E-05-2.461106438E-03 4.597826517E-04 2.050292774E-04 1.891846972E-03-1.458061029E-05 3.481765733E-04 1.401647980E-05 2.155379943E-04 5.928775028E-04 7.120881295E-04 6.377521653E-04 1.084043625E-03-3.025243275E-04 1.609730832E-04-1.928884883E-04 5.602705165E-04 1.024648150E-04-3.322683057E-04 -1.368379319E-04 1.156210213E-04-2.688137824E-04 2.609315338E-04-2.991585335E-04 -1.642966783E-04 7.607739183E-04 1.865980909E-04-4.696384081E-04 7.608347842E-05 -6.652139099E-04-3.131282578E-05-2.498165795E-04 4.462345881E-04-2.150257725E-05 -4.903254153E-04-4.319286110E-05 3.726584296E-04-1.165715075E-04-9.134416251E-04 2.793071895E-04 4.277810722E-05-3.601238299E-05-4.504723624E-04 2.879275307E-05 -4.502325909E-04-2.573671749E-04-2.306106709E-05 -2.582169837E+00-5.083210173E-01 8.868137910E-02 1 ATOM 29 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.896417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.1 SECONDS, CPU UTILIZATION IS 72.80% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.1 SECONDS, CPU UTILIZATION IS 72.80% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777440387 -146.8777440387 0.001897966 0.000967378 0 0 2 1 -146.8777496938 -0.0000056551 0.000688250 0.000200529 0 0 3 2 -146.8777501523 -0.0000004585 0.000215032 0.000025438 0 0 4 3 -146.8777501961 -0.0000000438 0.000154348 0.000019272 0 0 5 4 -146.8777502103 -0.0000000142 0.000044520 0.000005924 0 0 6 5 -146.8777502121 -0.0000000018 0.000098531 0.000004547 0 0 7 6 -146.8777502144 -0.0000000023 0.000071101 0.000004317 0 0 8 7 -146.8777502155 -0.0000000011 0.000067784 0.000002999 0 0 9 8 -146.8777502164 -0.0000000008 0.000033161 0.000001788 0 0 10 9 -146.8777502167 -0.0000000003 0.000018071 0.000001097 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777502167 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.37177 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.479 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 21.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.2 SECONDS, CPU UTILIZATION IS 72.83% STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.2 SECONDS, CPU UTILIZATION IS 72.84% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429003 -0.000521718 0.000563497 2 C -0.000799877 0.000382263 -0.001468452 3 C -0.000032600 -0.000535818 0.000395084 4 C -0.000094702 -0.000468674 0.000337410 5 C 0.000237326 -0.000701799 -0.000754173 6 C 0.000193835 0.000206611 0.000886108 7 C 0.000000247 0.000115466 -0.000534975 8 C 0.000425510 0.000541819 -0.001507370 9 C -0.000047099 0.000590788 0.001899546 10 C -0.000143767 0.000496224 -0.001178515 11 O 0.000103219 -0.000062182 -0.000304005 12 C -0.000026270 -0.000179193 -0.000303433 13 O 0.000099324 0.000563810 -0.000172057 14 C -0.000279249 0.000544269 0.000661924 15 C 0.000089840 -0.000532511 0.000911177 16 C 0.000468712 -0.000080387 -0.002460668 17 C 0.000460207 0.000201841 0.001891697 18 C -0.000012982 0.000343034 0.000014015 19 O 0.000172858 0.000597367 0.000711858 20 O 0.000464583 0.002219184 -0.000302867 21 O 0.000148578 -0.000198197 0.000560054 22 O 0.000095135 -0.000323400 -0.000136839 23 H 0.000113452 -0.000270387 0.000260998 24 H -0.000299316 -0.000163661 0.000760696 25 H 0.000184906 -0.000471435 0.000076162 26 H -0.000649857 -0.000021857 -0.000249687 27 H 0.000446024 -0.000019993 -0.000490314 28 H -0.000044646 0.000373966 -0.000116563 29 H -0.000363382 -0.001909390 0.000043939 30 H -0.000031687 -0.000452199 0.000028798 31 H -0.000449320 -0.000263840 -0.000023049 $VIB IVIB= 2 IATOM= 29 ICOORD= 2 E= -146.8777502167 -4.290032637E-04-5.217180424E-04 5.634970993E-04-7.998772549E-04 3.822627254E-04 -1.468451504E-03-3.260007186E-05-5.358182824E-04 3.950842540E-04-9.470196584E-05 -4.686743432E-04 3.374103411E-04 2.373256832E-04-7.017991143E-04-7.541727755E-04 1.938347711E-04 2.066111920E-04 8.861076501E-04 2.473446325E-07 1.154662177E-04 -5.349745799E-04 4.255098447E-04 5.418185453E-04-1.507370341E-03-4.709871878E-05 5.907879331E-04 1.899546179E-03-1.437667800E-04 4.962237613E-04-1.178514949E-03 1.032187770E-04-6.218176477E-05-3.040053695E-04-2.626983374E-05-1.791932433E-04 -3.034325557E-04 9.932370025E-05 5.638098243E-04-1.720565158E-04-2.792493415E-04 5.442691064E-04 6.619240801E-04 8.983992317E-05-5.325112183E-04 9.111773044E-04 4.687124052E-04-8.038689018E-05-2.460668426E-03 4.602069102E-04 2.018407178E-04 1.891697351E-03-1.298242299E-05 3.430336591E-04 1.401495290E-05 1.728579548E-04 5.973667781E-04 7.118580976E-04 4.645834998E-04 2.219184402E-03-3.028673471E-04 1.485784579E-04-1.981972365E-04 5.600542031E-04 9.513549923E-05-3.233997535E-04 -1.368386978E-04 1.134518836E-04-2.703866144E-04 2.609983626E-04-2.993157320E-04 -1.636605533E-04 7.606960881E-04 1.849063688E-04-4.714345388E-04 7.616244533E-05 -6.498570692E-04-2.185687381E-05-2.496869712E-04 4.460238674E-04-1.999309155E-05 -4.903138823E-04-4.464557066E-05 3.739660366E-04-1.165625730E-04-3.633823535E-04 -1.909390216E-03 4.393935570E-05-3.168684445E-05-4.521994339E-04 2.879770103E-05 -4.493196679E-04-2.638396891E-04-2.304897831E-05 -2.572833862E+00-5.171661060E-01 8.871200930E-02 1 ATOM 29 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.050142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.2 SECONDS, CPU UTILIZATION IS 72.85% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.2 SECONDS, CPU UTILIZATION IS 72.85% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777532769 -146.8777532769 0.002369688 0.000401647 0 0 2 1 -146.8777571655 -0.0000038886 0.001994240 0.000170936 0 0 3 2 -146.8777581992 -0.0000010336 0.000074087 0.000010990 0 0 4 3 -146.8777582094 -0.0000000102 0.000074514 0.000006351 0 0 5 4 -146.8777582140 -0.0000000046 0.000013033 0.000002671 0 0 6 5 -146.8777582143 -0.0000000004 0.000016619 0.000001594 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777582143 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37679 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 21.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.3 SECONDS, CPU UTILIZATION IS 72.90% STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.3 SECONDS, CPU UTILIZATION IS 72.91% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429462 -0.000520018 0.000563833 2 C -0.000802593 0.000373704 -0.001469343 3 C -0.000028183 -0.000538845 0.000396446 4 C -0.000103198 -0.000456896 0.000333631 5 C 0.000254570 -0.000719909 -0.000751351 6 C 0.000241926 0.000197295 0.000882237 7 C -0.000016185 0.000127513 -0.000533651 8 C 0.000449502 0.000670697 -0.001530014 9 C 0.000139694 0.000027175 0.001929093 10 C -0.000115236 0.000537882 -0.001172618 11 O 0.000061090 -0.000064293 -0.000319338 12 C -0.000042781 -0.000193517 -0.000310036 13 O 0.000096618 0.000559853 -0.000170059 14 C -0.000280546 0.000536796 0.000660335 15 C 0.000087813 -0.000524843 0.000912837 16 C 0.000464246 -0.000089694 -0.002460843 17 C 0.000458904 0.000204969 0.001892490 18 C -0.000014330 0.000350105 0.000014980 19 O 0.000254821 0.000517861 0.000741608 20 O 0.000110132 0.000482431 -0.000255976 21 O 0.000159943 -0.000193150 0.000560230 22 O 0.000100277 -0.000329474 -0.000135389 23 H 0.000115178 -0.000269021 0.000260713 24 H -0.000298804 -0.000163407 0.000760605 25 H 0.000186032 -0.000470144 0.000075284 26 H -0.000656975 -0.000024857 -0.000251448 27 H 0.000446264 -0.000021528 -0.000490596 28 H -0.000042949 0.000372672 -0.000116765 29 H -0.000309838 0.000331238 -0.000020500 30 H -0.000035618 -0.000450817 0.000028392 31 H -0.000450313 -0.000259776 -0.000024785 $VIB IVIB= 2 IATOM= 29 ICOORD= 3 E= -146.8777582143 -4.294619818E-04-5.200184728E-04 5.638325696E-04-8.025932277E-04 3.737035843E-04 -1.469342875E-03-2.818333371E-05-5.388449996E-04 3.964455924E-04-1.031982870E-04 -4.568963614E-04 3.336312667E-04 2.545702808E-04-7.199091531E-04-7.513509402E-04 2.419256386E-04 1.972952458E-04 8.822371459E-04-1.618536258E-05 1.275131326E-04 -5.336511922E-04 4.495021072E-04 6.706968650E-04-1.530014065E-03 1.396937184E-04 2.717468702E-05 1.929092514E-03-1.152357837E-04 5.378817905E-04-1.172617512E-03 6.109038712E-05-6.429256257E-05-3.193382788E-04-4.278070468E-05-1.935170755E-04 -3.100362022E-04 9.661757307E-05 5.598534098E-04-1.700591151E-04-2.805459201E-04 5.367956755E-04 6.603348677E-04 8.781326439E-05-5.248429742E-04 9.128370105E-04 4.642463169E-04-8.969416708E-05-2.460842648E-03 4.589036350E-04 2.049688638E-04 1.892489654E-03-1.433003602E-05 3.501048042E-04 1.498033161E-05 2.548209767E-04 5.178608544E-04 7.416075015E-04 1.101320740E-04 4.824307754E-04-2.559762151E-04 1.599430402E-04-1.931497761E-04 5.602301255E-04 1.002772158E-04-3.294736951E-04 -1.353885322E-04 1.151780251E-04-2.690211098E-04 2.607125140E-04-2.988042059E-04 -1.634073060E-04 7.606045407E-04 1.860319100E-04-4.701442997E-04 7.528430048E-05 -6.569751618E-04-2.485665509E-05-2.514480446E-04 4.462642937E-04-2.152799045E-05 -4.905964250E-04-4.294864566E-05 3.726723448E-04-1.167646209E-04-3.098375098E-04 3.312379058E-04-2.049983000E-05-3.561772174E-05-4.508172404E-04 2.839166133E-05 -4.503125748E-04-2.597760999E-04-2.478509944E-05 -2.572762112E+00-5.101084587E-01 7.970861321E-02 1 ATOM 30 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.198049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.3 SECONDS, CPU UTILIZATION IS 72.88% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.3 SECONDS, CPU UTILIZATION IS 72.88% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777422445 -146.8777422445 0.001572753 0.000789005 0 0 2 1 -146.8777469919 -0.0000047474 0.000519909 0.000166991 0 0 3 2 -146.8777473210 -0.0000003291 0.000152651 0.000017234 0 0 4 3 -146.8777473457 -0.0000000247 0.000119950 0.000011757 0 0 5 4 -146.8777473534 -0.0000000076 0.000023806 0.000004315 0 0 6 5 -146.8777473541 -0.0000000008 0.000037773 0.000003185 0 0 7 6 -146.8777473548 -0.0000000007 0.000019046 0.000001754 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777473548 AFTER 7 ITERATIONS HEAT OF FORMATION IS -186.36997 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 21.4 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.3 SECONDS, CPU UTILIZATION IS 72.93% STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.4 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.3 SECONDS, CPU UTILIZATION IS 72.94% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000431247 -0.000519163 0.000563598 2 C -0.000799600 0.000372317 -0.001468662 3 C -0.000029435 -0.000539217 0.000394999 4 C -0.000102764 -0.000455098 0.000337815 5 C 0.000253534 -0.000719891 -0.000754089 6 C 0.000246076 0.000198676 0.000884489 7 C -0.000018846 0.000127627 -0.000534501 8 C 0.000460462 0.000682156 -0.001506418 9 C 0.000123897 0.000027150 0.001898990 10 C -0.000103942 0.000540085 -0.001179457 11 O 0.000055322 -0.000066259 -0.000303080 12 C -0.000055765 -0.000194049 -0.000303391 13 O 0.000095188 0.000558994 -0.000171961 14 C -0.000258230 0.000533324 0.000661973 15 C 0.000055727 -0.000499306 0.000911072 16 C 0.001099745 -0.000169904 -0.002458863 17 C 0.000473303 0.000230850 0.001892023 18 C -0.000002338 0.000350082 0.000014127 19 O 0.000253800 0.000511140 0.000712652 20 O 0.000115497 0.000470463 -0.000302166 21 O 0.001559704 -0.000804410 0.000560890 22 O 0.000138603 -0.000321094 -0.000136890 23 H 0.000115974 -0.000268692 0.000260914 24 H -0.000298541 -0.000163891 0.000760828 25 H 0.000186786 -0.000469590 0.000076076 26 H -0.000658479 -0.000023146 -0.000249710 27 H 0.000445140 -0.000025208 -0.000490364 28 H -0.000040627 0.000372928 -0.000116554 29 H -0.000309260 0.000339126 0.000042815 30 H -0.002116788 0.000175755 0.000025943 31 H -0.000452897 -0.000251754 -0.000023098 $VIB IVIB= 2 IATOM= 30 ICOORD= 1 E= -146.8777473548 -4.312470310E-04-5.191627275E-04 5.635984115E-04-7.995995909E-04 3.723172380E-04 -1.468662092E-03-2.943521448E-05-5.392165138E-04 3.949986418E-04-1.027642335E-04 -4.550978335E-04 3.378147171E-04 2.535344622E-04-7.198911514E-04-7.540887473E-04 2.460761201E-04 1.986758067E-04 8.844888897E-04-1.884632852E-05 1.276268643E-04 -5.345013705E-04 4.604623250E-04 6.821562220E-04-1.506417739E-03 1.238974652E-04 2.714979852E-05 1.898989592E-03-1.039415702E-04 5.400854827E-04-1.179457342E-03 5.532183886E-05-6.625935798E-05-3.030804773E-04-5.576499225E-05-1.940490840E-04 -3.033907270E-04 9.518773534E-05 5.589941361E-04-1.719605591E-04-2.582295982E-04 5.333238685E-04 6.619734470E-04 5.572691073E-05-4.993061113E-04 9.110721195E-04 1.099745363E-03-1.699044358E-04-2.458862662E-03 4.733026684E-04 2.308503796E-04 1.892023462E-03-2.337678839E-06 3.500817328E-04 1.412697724E-05 2.537998624E-04 5.111395428E-04 7.126523388E-04 1.154970656E-04 4.704629851E-04-3.021657802E-04 1.559704377E-03-8.044102466E-04 5.608896383E-04 1.386028964E-04-3.210944010E-04 -1.368903749E-04 1.159738914E-04-2.686923631E-04 2.609139434E-04-2.985410429E-04 -1.638911314E-04 7.608282251E-04 1.867862418E-04-4.695903253E-04 7.607550692E-05 -6.584791542E-04-2.314621251E-05-2.497095551E-04 4.451402551E-04-2.520827762E-05 -4.903635241E-04-4.062733827E-05 3.729284731E-04-1.165542538E-04-3.092603549E-04 3.391261373E-04 4.281465160E-05-2.116788490E-03 1.757554592E-04 2.594310727E-05 -4.528968591E-04-2.517539539E-04-2.309846410E-05 -2.579914484E+00-5.107061475E-01 8.871216183E-02 1 ATOM 30 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.101232 -0.012363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.4 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.3 SECONDS, CPU UTILIZATION IS 72.95% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.4 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.3 SECONDS, CPU UTILIZATION IS 72.98% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777434528 -146.8777434528 0.001524557 0.000295477 0 0 2 1 -146.8777484030 -0.0000049502 0.001106808 0.000104581 0 0 3 2 -146.8777493243 -0.0000009213 0.000211741 0.000025457 0 0 4 3 -146.8777493619 -0.0000000376 0.000120634 0.000008885 0 0 5 4 -146.8777493706 -0.0000000087 0.000012228 0.000002606 0 0 6 5 -146.8777493710 -0.0000000004 0.000010069 0.000001337 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777493710 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37124 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 21.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.4 SECONDS, CPU UTILIZATION IS 73.02% STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.4 SECONDS, CPU UTILIZATION IS 72.99% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000428940 -0.000520198 0.000563537 2 C -0.000803552 0.000373815 -0.001468574 3 C -0.000027712 -0.000538729 0.000394973 4 C -0.000103663 -0.000457410 0.000337761 5 C 0.000255324 -0.000720049 -0.000754100 6 C 0.000241018 0.000197207 0.000884627 7 C -0.000015517 0.000127629 -0.000534568 8 C 0.000445021 0.000669167 -0.001506510 9 C 0.000147533 0.000024274 0.001899009 10 C -0.000119942 0.000537149 -0.001179578 11 O 0.000061926 -0.000063699 -0.000303128 12 C -0.000038808 -0.000188660 -0.000303199 13 O 0.000096976 0.000560226 -0.000171957 14 C -0.000294613 0.000539244 0.000661874 15 C 0.000192531 -0.000526881 0.000911495 16 C 0.000686297 -0.000214504 -0.002461990 17 C 0.000526703 0.000240850 0.001892537 18 C -0.000013239 0.000332524 0.000013868 19 O 0.000255820 0.000519233 0.000712657 20 O 0.000104667 0.000481761 -0.000302085 21 O -0.000812855 0.000735384 0.000564410 22 O 0.000072052 -0.000309160 -0.000136855 23 H 0.000115003 -0.000269093 0.000260934 24 H -0.000298893 -0.000163367 0.000760846 25 H 0.000185856 -0.000470333 0.000076084 26 H -0.000656104 -0.000025160 -0.000249750 27 H 0.000444896 -0.000016778 -0.000490300 28 H -0.000041701 0.000374779 -0.000116604 29 H -0.000308550 0.000334306 0.000042802 30 H 0.000590696 -0.001297545 0.000024784 31 H -0.000458231 -0.000265982 -0.000023001 $VIB IVIB= 2 IATOM= 30 ICOORD= 2 E= -146.8777493710 -4.289395285E-04-5.201981332E-04 5.635372741E-04-8.035516322E-04 3.738149108E-04 -1.468573987E-03-2.771224216E-05-5.387290352E-04 3.949732975E-04-1.036631091E-04 -4.574102165E-04 3.377611850E-04 2.553244738E-04-7.200490450E-04-7.541003435E-04 2.410182935E-04 1.972069161E-04 8.846265965E-04-1.551730984E-05 1.276285947E-04 -5.345683155E-04 4.450214860E-04 6.691668506E-04-1.506509512E-03 1.475331481E-04 2.427407781E-05 1.899009245E-03-1.199419329E-04 5.371485515E-04-1.179577804E-03 6.192601527E-05-6.369874628E-05-3.031280500E-04-3.880822744E-05-1.886603025E-04 -3.031989131E-04 9.697580084E-05 5.602264397E-04-1.719567978E-04-2.946127930E-04 5.392440494E-04 6.618739516E-04 1.925311464E-04-5.268810304E-04 9.114951957E-04 6.862969806E-04-2.145038753E-04-2.461989874E-03 5.267028606E-04 2.408497311E-04 1.892536515E-03-1.323925479E-05 3.325244447E-04 1.386809828E-05 2.558198289E-04 5.192333357E-04 7.126567865E-04 1.046671250E-04 4.817612921E-04-3.020847501E-04 -8.128551563E-04 7.353835791E-04 5.644103103E-04 7.205246276E-05-3.091598020E-04 -1.368550848E-04 1.150032120E-04-2.690927336E-04 2.609340825E-04-2.988927616E-04 -1.633666448E-04 7.608457996E-04 1.858562390E-04-4.703328589E-04 7.608378743E-05 -6.561044618E-04-2.515955217E-05-2.497501693E-04 4.448955739E-04-1.677849228E-05 -4.902999423E-04-4.170078035E-05 3.747787059E-04-1.166035549E-04-3.085502495E-04 3.343059165E-04 4.280245811E-05 5.906956096E-04-1.297544783E-03 2.478372548E-05 -4.582308168E-04-2.659821447E-04-2.300120952E-05 -2.575571587E+00-5.185136081E-01 8.868815625E-02 1 ATOM 30 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.022363 31 H 10.159289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 21.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.4 SECONDS, CPU UTILIZATION IS 73.04% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.4 SECONDS, CPU UTILIZATION IS 73.04% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777529305 -146.8777529305 0.002421167 0.000367133 0 0 2 1 -146.8777570218 -0.0000040913 0.002014741 0.000154480 0 0 3 2 -146.8777580910 -0.0000010692 0.000062017 0.000014363 0 0 4 3 -146.8777580988 -0.0000000078 0.000056004 0.000008407 0 0 5 4 -146.8777581017 -0.0000000029 0.000009924 0.000001860 0 0 6 5 -146.8777581019 -0.0000000002 0.000012282 0.000001107 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777581019 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37672 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 21.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.6 SECONDS, CPU UTILIZATION IS 72.87% STEP CPU TIME = 0.02 TOTAL CPU TIME = 21.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.6 SECONDS, CPU UTILIZATION IS 72.89% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429468 -0.000520000 0.000563688 2 C -0.000802593 0.000373676 -0.001468859 3 C -0.000028178 -0.000538870 0.000395252 4 C -0.000103239 -0.000456901 0.000337500 5 C 0.000254858 -0.000720152 -0.000753793 6 C 0.000242118 0.000197416 0.000884311 7 C -0.000016273 0.000127539 -0.000534318 8 C 0.000448497 0.000672377 -0.001507095 9 C 0.000140870 0.000025208 0.001899114 10 C -0.000115480 0.000538547 -0.001178950 11 O 0.000060904 -0.000064207 -0.000302911 12 C -0.000042928 -0.000193453 -0.000303123 13 O 0.000096577 0.000559846 -0.000171792 14 C -0.000280381 0.000536894 0.000664162 15 C 0.000087405 -0.000525079 0.000901894 16 C 0.000469481 -0.000091483 -0.002434877 17 C 0.000458918 0.000205720 0.001879452 18 C -0.000014185 0.000349992 0.000001691 19 O 0.000255563 0.000517213 0.000712965 20 O 0.000108326 0.000478512 -0.000301397 21 O 0.000152639 -0.000185285 0.000609523 22 O 0.000100572 -0.000329502 -0.000124864 23 H 0.000115180 -0.000269024 0.000260853 24 H -0.000298800 -0.000163410 0.000760697 25 H 0.000186061 -0.000470160 0.000075978 26 H -0.000656951 -0.000024867 -0.000251985 27 H 0.000446253 -0.000021464 -0.000490507 28 H -0.000042972 0.000372685 -0.000115411 29 H -0.000308888 0.000335519 0.000042402 30 H -0.000033548 -0.000457543 -0.000028987 31 H -0.000450340 -0.000259746 -0.000020615 $VIB IVIB= 2 IATOM= 30 ICOORD= 3 E= -146.8777581019 -4.294681299E-04-5.199995898E-04 5.636877618E-04-8.025926601E-04 3.736759411E-04 -1.468858843E-03-2.817795138E-05-5.388703999E-04 3.952524006E-04-1.032387399E-04 -4.569013578E-04 3.374999597E-04 2.548578468E-04-7.201523874E-04-7.537928070E-04 2.421182781E-04 1.974161315E-04 8.843110033E-04-1.627277823E-05 1.275389213E-04 -5.343176403E-04 4.484965813E-04 6.723773855E-04-1.507095213E-03 1.408702423E-04 2.520826401E-05 1.899114396E-03-1.154799760E-04 5.385467425E-04-1.178949662E-03 6.090441323E-05-6.420696348E-05-3.029105266E-04-4.292829408E-05-1.934526962E-04 -3.031228737E-04 9.657731192E-05 5.598460216E-04-1.717916729E-04-2.803810691E-04 5.368941819E-04 6.641616600E-04 8.740527880E-05-5.250788711E-04 9.018940774E-04 4.694807176E-04-9.148286406E-05-2.434877018E-03 4.589178321E-04 2.057197276E-04 1.879452442E-03-1.418457650E-05 3.499923006E-04 1.690966455E-06 2.555627487E-04 5.172134324E-04 7.129651022E-04 1.083258051E-04 4.785124059E-04-3.013972742E-04 1.526391360E-04-1.852851971E-04 6.095227511E-04 1.005716021E-04-3.295015391E-04 -1.248642723E-04 1.151802714E-04-2.690241752E-04 2.608527923E-04-2.987995351E-04 -1.634098862E-04 7.606968202E-04 1.860610473E-04-4.701601708E-04 7.597794787E-05 -6.569513979E-04-2.486668099E-05-2.519851217E-04 4.462530753E-04-2.146386472E-05 -4.905068870E-04-4.297204824E-05 3.726849303E-04-1.154111071E-04-3.088876515E-04 3.355190187E-04 4.240242614E-05-3.354758616E-05-4.575425813E-04-2.898667086E-05 -4.503397939E-04-2.597461797E-04-2.061491604E-05 -2.572787982E+00-5.100980043E-01 7.933411438E-02 1 ATOM 31 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.149289 -0.871234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.6 SECONDS, CPU UTILIZATION IS 72.86% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.6 SECONDS, CPU UTILIZATION IS 72.86% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777465412 -146.8777465412 0.001783624 0.000286882 0 0 2 1 -146.8777499817 -0.0000034405 0.001189979 0.000116538 0 0 3 2 -146.8777506360 -0.0000006543 0.000086628 0.000016609 0 0 4 3 -146.8777506497 -0.0000000137 0.000077100 0.000008652 0 0 5 4 -146.8777506537 -0.0000000040 0.000011911 0.000001387 0 0 6 5 -146.8777506539 -0.0000000002 0.000014514 0.000000936 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777506539 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37204 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 21.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.6 SECONDS, CPU UTILIZATION IS 72.92% STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.7 SECONDS, CPU UTILIZATION IS 72.93% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430130 -0.000519689 0.000563579 2 C -0.000801527 0.000373136 -0.001468634 3 C -0.000028569 -0.000539086 0.000394993 4 C -0.000103172 -0.000456081 0.000337781 5 C 0.000254562 -0.000720359 -0.000754096 6 C 0.000244361 0.000198156 0.000884536 7 C -0.000017392 0.000127685 -0.000534535 8 C 0.000450852 0.000675376 -0.001506467 9 C 0.000140134 0.000022369 0.001898990 10 C -0.000112975 0.000539678 -0.001179539 11 O 0.000057661 -0.000064902 -0.000303070 12 C -0.000044424 -0.000190286 -0.000303158 13 O 0.000096044 0.000559472 -0.000171948 14 C -0.000242829 0.000527585 0.000661866 15 C 0.000226385 -0.001076681 0.000911295 16 C 0.000531476 -0.000105486 -0.002461540 17 C 0.000459791 0.000190305 0.001892116 18 C -0.000018177 0.000348353 0.000014001 19 O 0.000254828 0.000515289 0.000712652 20 O 0.000106429 0.000478055 -0.000302095 21 O 0.000163813 -0.000180692 0.000560392 22 O 0.000436937 -0.000049265 -0.000136580 23 H 0.000115487 -0.000268886 0.000260922 24 H -0.000298698 -0.000163582 0.000760836 25 H 0.000186342 -0.000469940 0.000076074 26 H -0.000647415 -0.000020049 -0.000249731 27 H 0.000449128 -0.000022466 -0.000490388 28 H -0.000042290 0.000372528 -0.000116593 29 H -0.000308806 0.000336673 0.000042798 30 H -0.000038144 -0.000458621 0.000028747 31 H -0.001039681 0.000041411 -0.000023204 $VIB IVIB= 2 IATOM= 31 ICOORD= 1 E= -146.8777506539 -4.301301721E-04-5.196885649E-04 5.635785118E-04-8.015274254E-04 3.731356239E-04 -1.468633911E-03-2.856909044E-05-5.390858390E-04 3.949933439E-04-1.031716595E-04 -4.560805209E-04 3.377810404E-04 2.545619958E-04-7.203589815E-04-7.540964335E-04 2.443605905E-04 1.981557250E-04 8.845357296E-04-1.739248612E-05 1.276850398E-04 -5.345353824E-04 4.508524816E-04 6.753764286E-04-1.506467044E-03 1.401336537E-04 2.236940209E-05 1.898989555E-03-1.129749429E-04 5.396776921E-04-1.179539025E-03 5.766073611E-05-6.490191353E-05-3.030697866E-04-4.442423682E-05-1.902859234E-04 -3.031575819E-04 9.604416200E-05 5.594717790E-04-1.719478461E-04-2.428290489E-04 5.275848413E-04 6.618657485E-04 2.263854141E-04-1.076680671E-03 9.112952126E-04 5.314764459E-04-1.054862800E-04-2.461540146E-03 4.597908640E-04 1.903052629E-04 1.892116066E-03-1.817741474E-05 3.483527708E-04 1.400078951E-05 2.548283735E-04 5.152887322E-04 7.126521536E-04 1.064294672E-04 4.780548235E-04-3.020954619E-04 1.638125098E-04-1.806920612E-04 5.603921680E-04 4.369368892E-04-4.926538685E-05 -1.365796794E-04 1.154869772E-04-2.688858836E-04 2.609223524E-04-2.986983698E-04 -1.635818721E-04 7.608363386E-04 1.863423484E-04-4.699402595E-04 7.607369459E-05 -6.474150312E-04-2.004899274E-05-2.497309851E-04 4.491279196E-04-2.246624925E-05 -4.903879703E-04-4.228956309E-05 3.725279508E-04-1.165925578E-04-3.088061016E-04 3.366734324E-04 4.279831289E-05-3.814449597E-05-4.586208904E-04 2.874662120E-05 -1.039680790E-03 4.141078614E-05-2.320382693E-05 -2.582324486E+00-5.088152705E-01 8.869711220E-02 1 ATOM 31 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.881234 -0.017073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.7 SECONDS, CPU UTILIZATION IS 72.96% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.7 SECONDS, CPU UTILIZATION IS 72.96% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777370466 -146.8777370466 0.002112943 0.000757358 0 0 2 1 -146.8777433555 -0.0000063089 0.000881922 0.000154081 0 0 3 2 -146.8777440051 -0.0000006496 0.000240099 0.000046131 0 0 4 3 -146.8777440697 -0.0000000646 0.000144995 0.000021342 0 0 5 4 -146.8777440836 -0.0000000139 0.000012748 0.000002523 0 0 6 5 -146.8777440840 -0.0000000004 0.000013444 0.000001658 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777440840 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.36792 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 21.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.7 SECONDS, CPU UTILIZATION IS 73.01% STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.7 SECONDS, CPU UTILIZATION IS 73.01% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000428270 -0.000520290 0.000563519 2 C -0.000804747 0.000373690 -0.001468561 3 C -0.000027386 -0.000538044 0.000394979 4 C -0.000103753 -0.000458768 0.000337739 5 C 0.000254937 -0.000719506 -0.000754124 6 C 0.000238238 0.000196314 0.000884735 7 C -0.000013646 0.000127690 -0.000534600 8 C 0.000441744 0.000663446 -0.001506546 9 C 0.000156583 0.000020703 0.001899031 10 C -0.000118971 0.000536326 -0.001179592 11 O 0.000064803 -0.000060441 -0.000303171 12 C -0.000034808 -0.000197073 -0.000303186 13 O 0.000097580 0.000561135 -0.000171955 14 C -0.000287758 0.000523553 0.000661787 15 C -0.000105226 -0.000186913 0.000911577 16 C 0.000490865 -0.000095062 -0.002460647 17 C 0.000440282 0.000201992 0.001891708 18 C -0.000002380 0.000359488 0.000014080 19 O 0.000255524 0.000523210 0.000712656 20 O 0.000097925 0.000490864 -0.000302040 21 O 0.000140981 -0.000200598 0.000560031 22 O -0.000010491 0.001655726 -0.000134231 23 H 0.000114727 -0.000269225 0.000260945 24 H -0.000299127 -0.000163499 0.000760841 25 H 0.000185549 -0.000470626 0.000076087 26 H -0.000658136 -0.000039457 -0.000249749 27 H 0.000446383 -0.000019149 -0.000490322 28 H -0.000046099 0.000373887 -0.000116540 29 H -0.000306474 0.000331433 0.000042793 30 H -0.000027985 -0.000456870 0.000028798 31 H -0.000150861 -0.002543933 -0.000026041 $VIB IVIB= 2 IATOM= 31 ICOORD= 2 E= -146.8777440840 -4.282703168E-04-5.202904292E-04 5.635188113E-04-8.047469767E-04 3.736900427E-04 -1.468561208E-03-2.738634274E-05-5.380440703E-04 3.949794187E-04-1.037532193E-04 -4.587679524E-04 3.377392285E-04 2.549371457E-04-7.195064989E-04-7.541244181E-04 2.382379936E-04 1.963140008E-04 8.847346956E-04-1.364633150E-05 1.276897595E-04 -5.345997631E-04 4.417442058E-04 6.634458463E-04-1.506546289E-03 1.565825345E-04 2.070328855E-05 1.899030858E-03-1.189709822E-04 5.363255925E-04-1.179592443E-03 6.480301520E-05-6.044119784E-05-3.031712054E-04-3.480807251E-05-1.970730876E-04 -3.031863497E-04 9.757971610E-05 5.611351204E-04-1.719552815E-04-2.877579537E-04 5.235533907E-04 6.617873124E-04-1.052258954E-04-1.869132773E-04 9.115768381E-04 4.908647848E-04-9.506220432E-05-2.460646584E-03 4.402815087E-04 2.019915459E-04 1.891707502E-03-2.380113411E-06 3.594875118E-04 1.408049620E-05 2.555238272E-04 5.232097292E-04 7.126555363E-04 9.792473288E-05 4.908636814E-04-3.020397697E-04 1.409807858E-04-2.005976717E-04 5.600312932E-04-1.049095835E-05 1.655725773E-03 -1.342310039E-04 1.147270611E-04-2.692249223E-04 2.609450674E-04-2.991273044E-04 -1.634993231E-04 7.608405685E-04 1.855489116E-04-4.706261921E-04 7.608656051E-05 -6.581359304E-04-3.945673488E-05-2.497492042E-04 4.463832254E-04-1.914882833E-05 -4.903220707E-04-4.609922297E-05 3.738867835E-04-1.165395444E-04-3.064738012E-04 3.314329347E-04 4.279341074E-05-2.798543164E-05-4.568698801E-04 2.879841694E-05 -1.508605954E-04-2.543932730E-03-2.604087973E-05 -2.573916905E+00-5.162217411E-01 8.870015465E-02 1 ATOM 31 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.137398 2.181666 0.187030 2 C -8.320078 0.775614 0.110723 3 C -8.519853 -1.985780 0.077188 4 C -6.420048 -3.473948 -0.008964 5 C -3.872780 -2.435819 -0.048696 6 C -3.615750 0.198677 -0.002504 7 C -5.704152 1.839938 0.088045 8 C -1.618739 -4.054454 -0.070576 9 C 0.782716 -2.599299 -0.038735 10 C 0.924114 -0.001112 -0.051457 11 O -1.310965 1.427719 -0.039449 12 C 3.157229 1.601789 -0.036203 13 O -6.464601 -6.037962 -0.062323 14 C 5.566487 0.439206 -0.021306 15 C 7.722670 1.936855 -0.015127 16 C 7.543035 4.621583 -0.032773 17 C 5.153605 5.771077 -0.013913 18 C 2.981615 4.267924 -0.027959 19 O -1.548549 -6.346019 -0.071463 20 O 2.935065 -4.021223 -0.040336 21 O 9.620133 6.145339 -0.010414 22 O 10.152036 1.002380 -0.014234 23 H -10.428861 -2.744157 0.129560 24 H -5.493423 3.879905 0.185635 25 H -8.218820 -6.733236 -0.016253 26 H 5.747525 -1.618774 -0.027245 27 H 5.038135 7.827702 -0.023791 28 H 1.124118 5.166037 -0.035318 29 H 2.457464 -5.886417 -0.040142 30 H 11.208049 5.111232 -0.012363 31 H 10.159289 -0.871234 -0.027073 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.7 SECONDS, CPU UTILIZATION IS 72.99% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.7 SECONDS, CPU UTILIZATION IS 72.99% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777523129 -146.8777523129 0.002491854 0.000379160 0 0 2 1 -146.8777565973 -0.0000042845 0.002085338 0.000162000 0 0 3 2 -146.8777577251 -0.0000011278 0.000065694 0.000014282 0 0 4 3 -146.8777577331 -0.0000000079 0.000057437 0.000008365 0 0 5 4 -146.8777577359 -0.0000000028 0.000009021 0.000001968 0 0 6 5 -146.8777577360 -0.0000000002 0.000011003 0.000001007 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8777577360 AFTER 6 ITERATIONS HEAT OF FORMATION IS -186.37649 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 21.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.8 SECONDS, CPU UTILIZATION IS 73.07% STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.8 SECONDS, CPU UTILIZATION IS 73.04% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000429472 -0.000520011 0.000563714 2 C -0.000802578 0.000373690 -0.001468913 3 C -0.000028175 -0.000538879 0.000395351 4 C -0.000103247 -0.000456887 0.000337345 5 C 0.000254867 -0.000720172 -0.000753561 6 C 0.000242147 0.000197420 0.000884082 7 C -0.000016295 0.000127542 -0.000534273 8 C 0.000448486 0.000672377 -0.001507788 9 C 0.000140936 0.000025137 0.001899592 10 C -0.000115469 0.000538571 -0.001179998 11 O 0.000060861 -0.000064200 -0.000302583 12 C -0.000042900 -0.000193139 -0.000307335 13 O 0.000096569 0.000559847 -0.000171656 14 C -0.000280128 0.000536601 0.000668784 15 C 0.000086913 -0.000524510 0.000935484 16 C 0.000464151 -0.000089845 -0.002470441 17 C 0.000459618 0.000204726 0.001882932 18 C -0.000014609 0.000349671 0.000013629 19 O 0.000255568 0.000517209 0.000713393 20 O 0.000108265 0.000478516 -0.000299129 21 O 0.000160225 -0.000193147 0.000557286 22 O 0.000100136 -0.000320544 -0.000117855 23 H 0.000115183 -0.000269023 0.000260822 24 H -0.000298798 -0.000163411 0.000760667 25 H 0.000186063 -0.000470161 0.000075904 26 H -0.000657002 -0.000024841 -0.000252992 27 H 0.000446320 -0.000021535 -0.000488666 28 H -0.000042940 0.000372665 -0.000115778 29 H -0.000308883 0.000335530 0.000041069 30 H -0.000035657 -0.000450699 0.000031225 31 H -0.000450149 -0.000268496 -0.000050312 $VIB IVIB= 2 IATOM= 31 ICOORD= 3 E= -146.8777577360 -4.294717198E-04-5.200107231E-04 5.637138691E-04-8.025784153E-04 3.736895464E-04 -1.468913105E-03-2.817540729E-05-5.388791084E-04 3.953512112E-04-1.032473600E-04 -4.568872803E-04 3.373449583E-04 2.548667466E-04-7.201715840E-04-7.535612424E-04 2.421474521E-04 1.974195572E-04 8.840817753E-04-1.629522869E-05 1.275421309E-04 -5.342726696E-04 4.484857408E-04 6.723769732E-04-1.507787799E-03 1.409356873E-04 2.513657217E-05 1.899591914E-03-1.154692065E-04 5.385706986E-04-1.179998418E-03 6.086101640E-05-6.420034460E-05-3.025825837E-04-4.290008975E-05-1.931387156E-04 -3.073352464E-04 9.656850805E-05 5.598474367E-04-1.716556448E-04-2.801280794E-04 5.366007110E-04 6.687837709E-04 8.691312378E-05-5.245100096E-04 9.354841506E-04 4.641506100E-04-8.984514572E-05-2.470441035E-03 4.596178538E-04 2.047260715E-04 1.882931506E-03-1.460948721E-05 3.496713000E-04 1.362928530E-05 2.555676621E-04 5.172093333E-04 7.133933097E-04 1.082646039E-04 4.785161506E-04-2.991291710E-04 1.602246064E-04-1.931471819E-04 5.572856116E-04 1.001362829E-04-3.205436146E-04 -1.178545392E-04 1.151825125E-04-2.690229618E-04 2.608219509E-04-2.987981925E-04 -1.634111350E-04 7.606673308E-04 1.860626400E-04-4.701608976E-04 7.590392733E-05 -6.570021315E-04-2.484134729E-05-2.529918634E-04 4.463204057E-04-2.153535188E-05 -4.886655632E-04-4.294032051E-05 3.726645984E-04-1.157779256E-04-3.088834110E-04 3.355300811E-04 4.106937973E-05-3.565740801E-05-4.506994157E-04 3.122453682E-05 -4.501489948E-04-2.684963442E-04-5.031168078E-05 -2.572773942E+00-5.100857631E-01 7.923745510E-02 ...... END OF NUMERICAL HESSIAN CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 21.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.8 SECONDS, CPU UTILIZATION IS 73.10% NSERCH= 20 ENERGY= -146.8777581 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0004294 -0.0005200 0.0005636 2 C 6.0 -0.0008027 0.0003735 -0.0014686 3 C 6.0 -0.0000274 -0.0005393 0.0003949 4 C 6.0 -0.0001045 -0.0004566 0.0003379 5 C 6.0 0.0002553 -0.0007203 -0.0007543 6 C 6.0 0.0002419 0.0001978 0.0008847 7 C 6.0 -0.0000161 0.0001273 -0.0005347 8 C 6.0 0.0004485 0.0006724 -0.0015071 9 C 6.0 0.0001409 0.0000258 0.0018994 10 C 6.0 -0.0001157 0.0005380 -0.0011797 11 O 8.0 0.0000609 -0.0000642 -0.0003029 12 C 6.0 -0.0000425 -0.0001933 -0.0003029 13 O 8.0 0.0000967 0.0005600 -0.0001718 14 C 6.0 -0.0002807 0.0005369 0.0006619 15 C 6.0 0.0000878 -0.0005247 0.0009111 16 C 6.0 0.0004642 -0.0000898 -0.0024608 17 C 6.0 0.0004589 0.0002049 0.0018917 18 C 6.0 -0.0000142 0.0003500 0.0000139 19 O 8.0 0.0002556 0.0005172 0.0007129 20 O 8.0 0.0001084 0.0004784 -0.0003019 21 O 8.0 0.0001599 -0.0001931 0.0005602 22 O 8.0 0.0001003 -0.0003295 -0.0001368 23 H 1.0 0.0001152 -0.0002690 0.0002609 24 H 1.0 -0.0002988 -0.0001634 0.0007608 25 H 1.0 0.0001860 -0.0004702 0.0000760 26 H 1.0 -0.0006570 -0.0000249 -0.0002498 27 H 1.0 0.0004463 -0.0000215 -0.0004903 28 H 1.0 -0.0000430 0.0003727 -0.0001166 29 H 1.0 -0.0003089 0.0003356 0.0000426 30 H 1.0 -0.0000356 -0.0004508 0.0000288 31 H 1.0 -0.0004503 -0.0002598 -0.0000231 MAXIMUM GRADIENT = 0.0024608 RMS GRADIENT = 0.0005901 NSERCH: 20 E= -146.8777581026 GRAD. MAX= 0.0024608 R.M.S.= 0.0005901 FORCE CONSTANT MATRIX NOT UPDATED --- HESSIAN WAS JUST RECALCULATED LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.000138 *** THIS MODE HAS AN INCORRECT CURVATURE *** THE COMPONENTS OF THIS MODE FOLLOWS: 0.002571 -0.003561 0.171646 0.001663 -0.002199 0.124509 0.001359 -0.001516 0.075069 -0.000003 0.000490 0.007890 -0.000818 0.001573 -0.020690 0.000055 0.000298 0.046029 0.001386 -0.001721 0.114584 -0.001439 0.002068 -0.124105 -0.000668 0.000978 -0.133058 -0.000647 0.001298 -0.032914 -0.000327 0.001110 0.051864 -0.000561 0.001059 -0.004913 -0.000539 0.001436 -0.037624 -0.001735 0.000683 0.178817 -0.001288 0.000073 0.149030 0.000549 -0.000725 -0.034864 0.000648 0.001252 -0.183948 0.000309 0.001477 -0.170212 -0.001848 0.002136 -0.202278 -0.000643 0.000904 -0.256221 0.001120 -0.001017 -0.071720 -0.001681 -0.000672 0.292758 0.002332 -0.002647 0.094439 0.002591 -0.003928 0.159641 0.000443 0.000316 -0.016331 -0.002867 0.000190 0.346354 0.001438 0.000823 -0.313721 0.001055 0.002076 -0.292373 -0.000697 0.000952 -0.322365 0.000365 -0.002420 0.036185 -0.002124 -0.000786 0.368523 ACTUAL ENERGY CHANGE WAS -0.0004274308 PREDICTED ENERGY CHANGE WAS -0.0004861718 RATIO= 0.879 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02692532 TRIM/QA STEP HAS LENGTH = 0.070711 RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 BEGINNING GEOMETRY SEARCH POINT NSERCH= 21 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3583699181 1.1607707698 0.0972201780 C 6.0 -4.3985986609 0.4134556527 0.0637327141 C 6.0 -4.5080973186 -1.0470151823 0.0407511484 C 6.0 -3.3981725012 -1.8366122844 -0.0033361787 C 6.0 -2.0496420304 -1.2894649916 -0.0198135519 C 6.0 -1.9114067546 0.1041096536 0.0000177001 C 6.0 -3.0144620933 0.9747035673 0.0492445895 C 6.0 -0.8589297103 -2.1499175117 -0.0338172638 C 6.0 0.4134271914 -1.3810630998 -0.0257001047 C 6.0 0.4906536878 -0.0063320685 -0.0222986340 O 8.0 -0.6908775172 0.7523716465 -0.0167023740 C 6.0 1.6721624941 0.8427474851 -0.0179352746 O 8.0 -3.4242906613 -3.1940540674 -0.0314231861 C 6.0 2.9486162882 0.2302540403 -0.0137886255 C 6.0 4.0867038763 1.0273745652 -0.0103038840 C 6.0 3.9881818616 2.4477476547 -0.0110505699 C 6.0 2.7222275505 3.0525946352 -0.0118646061 C 6.0 1.5758167878 2.2532920509 -0.0159627698 O 8.0 -0.8246714306 -3.3625410857 -0.0416549162 O 8.0 1.5527727031 -2.1333195594 -0.0219880486 O 8.0 5.0857243126 3.2565968327 -0.0069427802 O 8.0 5.3738593915 0.5370505583 -0.0072539422 H 1.0 -5.5194130933 -1.4462851896 0.0638685799 H 1.0 -2.9011991770 2.0547263289 0.0894318877 H 1.0 -4.3540512868 -3.5581112029 -0.0101466458 H 1.0 3.0487670383 -0.8581222483 -0.0140726356 H 1.0 2.6576444353 4.1408885200 -0.0115538352 H 1.0 0.5920482815 2.7264153109 -0.0183478206 H 1.0 1.3021992364 -3.1202889082 -0.0231471400 H 1.0 5.9279627647 2.7121427735 -0.0064668644 H 1.0 5.3823042525 -0.4543846457 -0.0089251458 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.2168657 * 2.3665314 * 3.5828467 4.1188630 2 C 1.2168657 * 0.0000000 1.4647502 * 2.4633628 * 2.9025017 * 3 C 2.3665314 * 1.4647502 * 0.0000000 1.3628428 * 2.4711237 * 4 C 3.5828467 2.4633628 * 1.3628428 * 0.0000000 1.4553955 * 5 C 4.1188630 2.9025017 * 2.4711237 * 1.4553955 * 0.0000000 6 C 3.6065962 2.5071654 * 2.8406952 * 2.4447669 * 1.4005544 * 7 C 2.3517709 * 1.4936677 * 2.5136358 * 2.8378681 * 2.4621344 * 8 C 5.5877357 4.3714591 3.8129225 2.5586800 * 1.4691394 * 9 C 6.3079054 5.1365250 4.9332958 3.8387911 2.4647789 * 10 C 5.9655252 4.9079947 5.1063204 4.2980524 2.8459688 * 11 O 4.6867103 3.7240475 4.2204574 3.7459929 2.4526205 * 12 C 7.0386636 6.0864688 6.4629914 5.7347606 4.2893079 13 O 4.7667296 3.7379750 2.4061633 * 1.3579835 * 2.3488834 * 14 C 8.3596773 7.3499075 7.5655118 6.6748613 5.2241907 15 C 9.4466277 8.5078045 8.8417367 8.0141028 6.5591598 16 C 9.4353623 8.6302969 9.1871002 8.5389713 7.1008558 17 C 8.2998164 7.5945333 8.3118690 7.8334995 6.4516885 18 C 7.0206380 6.2517989 6.9216512 6.4395688 5.0690328 19 O 6.4057832 5.2002129 4.3515603 2.9921288 * 2.4080437 * 20 O 7.6569664 6.4739658 6.1577706 4.9598631 3.6999307 21 O 10.6528138 9.9015569 10.5149781 9.8953169 8.4605140 22 O 10.7508459 9.7734974 10.0082285 9.0875098 7.6449127 23 H 2.6122381 * 2.1713731 * 1.0875250 * 2.1579002 * 3.4743210 24 H 2.6147476 * 2.2218540 * 3.4936073 3.9240419 3.4526366 25 H 4.8257674 3.9725037 2.5163315 * 1.9690884 * 3.2337519 26 H 8.6468646 7.5555423 7.5594236 6.5207812 5.1166263 27 H 8.5527434 7.9806009 8.8467472 8.5090247 7.1866093 28 H 6.1540292 5.5011886 6.3445847 6.0616259 4.8068518 29 H 7.9186578 6.7077564 6.1694484 4.8725468 3.8192627 30 H 11.3929281 10.5795445 11.0925582 10.3763183 8.9249774 31 H 10.8619554 9.8195971 9.9082653 8.8886082 7.4787234 6 C 7 C 8 C 9 C 10 C 1 O 3.6065962 2.3517709 * 5.5877357 6.3079054 5.9655252 2 C 2.5071654 * 1.4936677 * 4.3714591 5.1365250 4.9079947 3 C 2.8406952 * 2.5136358 * 3.8129225 4.9332958 5.1063204 4 C 2.4447669 * 2.8378681 * 2.5586800 * 3.8387911 4.2980524 5 C 1.4005544 * 2.4621344 * 1.4691394 * 2.4647789 * 2.8459688 * 6 C 0.0000000 1.4060897 * 2.4878688 * 2.7588498 * 2.4047016 * 7 C 1.4060897 * 0.0000000 3.7969035 4.1600094 3.6405200 8 C 2.4878688 * 3.7969035 0.0000000 1.4866389 * 2.5330745 * 9 C 2.7588498 * 4.1600094 1.4866389 * 0.0000000 1.3769027 * 10 C 2.4047016 * 3.6405200 2.5330745 * 1.3769027 * 0.0000000 11 O 1.3821052 * 2.3351286 * 2.9072009 * 2.4023142 * 1.4041647 * 12 C 3.6589448 4.6889632 3.9195311 2.5553490 * 1.4549633 * 13 O 3.6287312 4.1896309 2.7697118 * 4.2444137 5.0486081 14 C 4.8616794 6.0096990 4.4903256 3.0039422 2.4693371 * 15 C 6.0687606 7.1016110 5.8783526 4.3924675 3.7416935 16 C 6.3480633 7.1561524 6.6808333 5.2382132 4.2726265 17 C 5.4922010 6.1017189 6.3159561 4.9988070 3.7864315 18 C 4.0963360 4.7654696 5.0315568 3.8157282 2.5066951 * 19 O 3.6332351 4.8595408 1.2131327 * 2.3365354 * 3.6048015 20 O 4.1239681 5.5248996 2.4117885 * 1.3652882 * 2.3774298 * 21 O 7.6745076 8.4156529 8.0355480 6.5832060 5.6357444 22 O 7.2981226 8.3999208 6.7873532 5.3184009 4.9133684 23 H 3.9275324 3.4837020 4.7143129 5.9338748 6.1807599 24 H 2.1891983 * 1.0866889 * 4.6760116 4.7754217 3.9705304 25 H 4.4020992 4.7269902 3.7682150 5.2410525 6.0071998 26 H 5.0526639 6.3345092 4.1157282 2.6867487 * 2.6962118 * 27 H 6.0968800 6.4962463 7.2070126 5.9605923 4.6792524 28 H 3.6254808 4.0099850 5.0876515 4.1113670 2.7346306 * 29 H 4.5524220 5.9504428 2.3690109 * 1.9531586 * 3.2179705 30 H 8.2618154 9.1098167 8.3487896 6.8676639 6.0790366 31 H 7.3150677 8.5177087 6.4674920 5.0545775 4.9121457 11 O 12 C 13 O 14 C 15 C 1 O 4.6867103 7.0386636 4.7667296 8.3596773 9.4466277 2 C 3.7240475 6.0864688 3.7379750 7.3499075 8.5078045 3 C 4.2204574 6.4629914 2.4061633 * 7.5655118 8.8417367 4 C 3.7459929 5.7347606 1.3579835 * 6.6748613 8.0141028 5 C 2.4526205 * 4.2893079 2.3488834 * 5.2241907 6.5591598 6 C 1.3821052 * 3.6589448 3.6287312 4.8616794 6.0687606 7 C 2.3351286 * 4.6889632 4.1896309 6.0096990 7.1016110 8 C 2.9072009 * 3.9195311 2.7697118 * 4.4903256 5.8783526 9 C 2.4023142 * 2.5553490 * 4.2444137 3.0039422 4.3924675 10 C 1.4041647 * 1.4549633 * 5.0486081 2.4693371 * 3.7416935 11 O 0.0000000 2.3647679 * 4.8006291 3.6767554 4.7854939 12 C 2.3647679 * 0.0000000 6.5015216 1.4158036 * 2.4216018 * 13 O 4.8006291 6.5015216 0.0000000 7.2346486 8.6160284 14 C 3.6767554 1.4158036 * 7.2346486 0.0000000 1.3894807 * 15 C 4.7854939 2.4216018 * 8.6160284 1.3894807 * 0.0000000 16 C 4.9767387 2.8178039 * 9.3153148 2.4490778 * 1.4237861 * 17 C 4.1158639 2.4466503 * 8.7636002 2.8314064 * 2.4419898 * 18 C 2.7185779 * 1.4138325 * 7.3942473 2.4448448 * 2.7941832 * 19 O 4.1171629 4.8907253 2.6050936 * 5.2102451 6.5874084 20 O 3.6552986 2.9784636 * 5.0888512 2.7449821 * 4.0510407 21 O 6.2960597 4.1808126 10.6785697 3.7048655 2.4428436 * 22 O 6.0685654 3.7143135 9.5566296 2.4445799 * 1.3773875 * 23 H 5.3061605 7.5475242 2.7300759 * 8.6327479 9.9197771 24 H 2.5676670 * 4.7324473 5.2761659 6.1285965 7.0637234 25 H 5.6567789 7.4620956 0.9987217 * 8.2268267 9.6058850 26 H 4.0716875 2.1881528 * 6.8816680 1.0929745 * 2.1523070 * 27 H 4.7638926 3.4422303 9.5284685 3.9214451 3.4258111 28 H 2.3543045 * 2.1713708 * 7.1542370 3.4328202 3.8857975 29 H 4.3554444 3.9802710 4.7270727 3.7332177 4.9956725 30 H 6.9028874 4.6482907 11.0611224 3.8776708 2.4957349 * 31 H 6.1919188 3.9303670 9.2229284 2.5281596 * 1.9682969 * 16 C 17 C 18 C 19 O 20 O 1 O 9.4353623 8.2998164 7.0206380 6.4057832 7.6569664 2 C 8.6302969 7.5945333 6.2517989 5.2002129 6.4739658 3 C 9.1871002 8.3118690 6.9216512 4.3515603 6.1577706 4 C 8.5389713 7.8334995 6.4395688 2.9921288 * 4.9598631 5 C 7.1008558 6.4516885 5.0690328 2.4080437 * 3.6999307 6 C 6.3480633 5.4922010 4.0963360 3.6332351 4.1239681 7 C 7.1561524 6.1017189 4.7654696 4.8595408 5.5248996 8 C 6.6808333 6.3159561 5.0315568 1.2131327 * 2.4117885 * 9 C 5.2382132 4.9988070 3.8157282 2.3365354 * 1.3652882 * 10 C 4.2726265 3.7864315 2.5066951 * 3.6048015 2.3774298 * 11 O 4.9767387 4.1158639 2.7185779 * 4.1171629 3.6552986 12 C 2.8178039 * 2.4466503 * 1.4138325 * 4.8907253 2.9784636 * 13 O 9.3153148 8.7636002 7.3942473 2.6050936 * 5.0888512 14 C 2.4490778 * 2.8314064 * 2.4448448 * 5.2102451 2.7449821 * 15 C 1.4237861 * 2.4419898 * 2.7941832 * 6.5874084 4.0510407 16 C 0.0000000 1.4030256 * 2.4201947 * 7.5447961 5.1882092 17 C 1.4030256 * 0.0000000 1.3975547 * 7.3304397 5.3161483 18 C 2.4201947 * 1.3975547 * 0.0000000 6.1074205 4.3866763 19 O 7.5447961 7.3304397 6.1074205 0.0000000 2.6764927 * 20 O 5.1882092 5.3161483 4.3866763 2.6764927 * 0.0000000 21 O 1.3633977 * 2.3722896 * 3.6505003 8.8739489 6.4446235 22 O 2.3602712 * 3.6550150 4.1678158 7.3232358 4.6617376 23 H 10.2744083 9.3899039 8.0022204 5.0718607 7.1059974 24 H 6.9013139 5.7121739 4.4826564 5.8030972 6.1147370 25 H 10.2792604 9.6837574 8.3027572 3.5349346 6.0762440 26 H 3.4367550 3.9243266 3.4424533 4.6126348 1.9657543 * 27 H 2.1533825 * 1.0902085 * 2.1756358 * 8.2721754 6.3707564 28 H 3.4075552 2.1550171 * 1.0916280 * 6.2516420 4.9537892 29 H 6.1820450 6.3341218 5.3805474 2.1407026 * 1.0182813 * 30 H 1.9577221 * 3.2237672 4.3762780 9.0830111 6.5284787 31 H 3.2196201 4.4016952 4.6712856 6.8545600 4.1814238 21 O 22 O 23 H 24 H 25 H 1 O 10.6528138 10.7508459 2.6122381 * 2.6147476 * 4.8257674 2 C 9.9015569 9.7734974 2.1713731 * 2.2218540 * 3.9725037 3 C 10.5149781 10.0082285 1.0875250 * 3.4936073 2.5163315 * 4 C 9.8953169 9.0875098 2.1579002 * 3.9240419 1.9690884 * 5 C 8.4605140 7.6449127 3.4743210 3.4526366 3.2337519 6 C 7.6745076 7.2981226 3.9275324 2.1891983 * 4.4020992 7 C 8.4156529 8.3999208 3.4837020 1.0866889 * 4.7269902 8 C 8.0355480 6.7873532 4.7143129 4.6760116 3.7682150 9 C 6.5832060 5.3184009 5.9338748 4.7754217 5.2410525 10 C 5.6357444 4.9133684 6.1807599 3.9705304 6.0071998 11 O 6.2960597 6.0685654 5.3061605 2.5676670 * 5.6567789 12 C 4.1808126 3.7143135 7.5475242 4.7324473 7.4620956 13 O 10.6785697 9.5566296 2.7300759 * 5.2761659 0.9987217 * 14 C 3.7048655 2.4445799 * 8.6327479 6.1285965 8.2268267 15 C 2.4428436 * 1.3773875 * 9.9197771 7.0637234 9.6058850 16 C 1.3633977 * 2.3602712 * 10.2744083 6.9013139 10.2792604 17 C 2.3722896 * 3.6550150 9.3899039 5.7121739 9.6837574 18 C 3.6505003 4.1678158 8.0022204 4.4826564 8.3027572 19 O 8.8739489 7.3232358 5.0718607 5.8030972 3.5349346 20 O 6.4446235 4.6617376 7.1059974 6.1147370 6.0762440 21 O 0.0000000 2.7347676 * 11.6013384 8.0774209 11.6425779 22 O 2.7347676 * 0.0000000 11.0725817 8.4136367 10.5547432 23 H 11.6013384 11.0725817 0.0000000 4.3718165 2.4131630 * 24 H 8.0774209 8.4136367 4.3718165 0.0000000 5.7986757 25 H 11.6425779 10.5547432 2.4131630 * 5.7986757 0.0000000 26 H 4.5913134 2.7115693 * 8.5886973 6.6255187 7.8798271 27 H 2.5840985 * 4.5128140 9.9038613 5.9382668 10.4133796 28 H 4.5248588 5.2591975 7.4005506 3.5588707 7.9974522 29 H 7.4148497 5.4730979 7.0245466 6.6679843 5.6731849 30 H 1.0028938 * 2.2445617 * 12.1794862 8.8541230 12.0430856 31 H 3.7228144 0.9914726 * 10.9469908 8.6557346 10.2190870 26 H 27 H 28 H 29 H 30 H 1 O 8.6468646 8.5527434 6.1540292 7.9186578 11.3929281 2 C 7.5555423 7.9806009 5.5011886 6.7077564 10.5795445 3 C 7.5594236 8.8467472 6.3445847 6.1694484 11.0925582 4 C 6.5207812 8.5090247 6.0616259 4.8725468 10.3763183 5 C 5.1166263 7.1866093 4.8068518 3.8192627 8.9249774 6 C 5.0526639 6.0968800 3.6254808 4.5524220 8.2618154 7 C 6.3345092 6.4962463 4.0099850 5.9504428 9.1098167 8 C 4.1157282 7.2070126 5.0876515 2.3690109 * 8.3487896 9 C 2.6867487 * 5.9605923 4.1113670 1.9531586 * 6.8676639 10 C 2.6962118 * 4.6792524 2.7346306 * 3.2179705 6.0790366 11 O 4.0716875 4.7638926 2.3543045 * 4.3554444 6.9028874 12 C 2.1881528 * 3.4422303 2.1713708 * 3.9802710 4.6482907 13 O 6.8816680 9.5284685 7.1542370 4.7270727 11.0611224 14 C 1.0929745 * 3.9214451 3.4328202 3.7332177 3.8776708 15 C 2.1523070 * 3.4258111 3.8857975 4.9956725 2.4957349 * 16 C 3.4367550 2.1533825 * 3.4075552 6.1820450 1.9577221 * 17 C 3.9243266 1.0902085 * 2.1550171 * 6.3341218 3.2237672 18 C 3.4424533 2.1756358 * 1.0916280 * 5.3805474 4.3762780 19 O 4.6126348 8.2721754 6.2516420 2.1407026 * 9.0830111 20 O 1.9657543 * 6.3707564 4.9537892 1.0182813 * 6.5284787 21 O 4.5913134 2.5840985 * 4.5248588 7.4148497 1.0028938 * 22 O 2.7115693 * 4.5128140 5.2591975 5.4730979 2.2445617 * 23 H 8.5886973 9.9038613 7.4005506 7.0245466 12.1794862 24 H 6.6255187 5.9382668 3.5588707 6.6679843 8.8541230 25 H 7.8798271 10.4133796 7.9974522 5.6731849 12.0430856 26 H 0.0000000 5.0142888 4.3456179 2.8579677 * 4.5865693 27 H 5.0142888 0.0000000 2.5034912 * 7.3866138 3.5687984 28 H 4.3456179 2.5034912 * 0.0000000 5.8896764 5.3359468 29 H 2.8579677 * 7.3866138 5.8896764 0.0000000 7.4441404 30 H 4.5865693 3.5687984 5.3359468 7.4441404 0.0000000 31 H 2.3682117 * 5.3423135 5.7501417 4.8738593 3.2131986 31 H 1 O 10.8619554 2 C 9.8195971 3 C 9.9082653 4 C 8.8886082 5 C 7.4787234 6 C 7.3150677 7 C 8.5177087 8 C 6.4674920 9 C 5.0545775 10 C 4.9121457 11 O 6.1919188 12 C 3.9303670 13 O 9.2229284 14 C 2.5281596 * 15 C 1.9682969 * 16 C 3.2196201 17 C 4.4016952 18 C 4.6712856 19 O 6.8545600 20 O 4.1814238 21 O 3.7228144 22 O 0.9914726 * 23 H 10.9469908 24 H 8.6557346 25 H 10.2190870 26 H 2.3682117 * 27 H 5.3423135 28 H 5.7501417 29 H 4.8738593 30 H 3.2131986 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.8 SECONDS, CPU UTILIZATION IS 73.08% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.8 SECONDS, CPU UTILIZATION IS 73.08% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8776261290 -146.8776261290 0.004790164 0.001542928 0 0 2 1 -146.8778925014 -0.0002663724 0.003482238 0.000466795 0 0 3 2 -146.8779532490 -0.0000607476 0.000881012 0.000146595 0 0 4 3 -146.8779558341 -0.0000025851 0.000875733 0.000076630 0 0 5 4 -146.8779568507 -0.0000010166 0.000147418 0.000039063 0 0 6 5 -146.8779569264 -0.0000000757 0.000168083 0.000028924 0 0 7 6 -146.8779569704 -0.0000000440 0.000082248 0.000014749 0 0 8 7 -146.8779569811 -0.0000000108 0.000117288 0.000008228 0 0 9 8 -146.8779569898 -0.0000000087 0.000065875 0.000002967 0 0 10 9 -146.8779569924 -0.0000000025 0.000066595 0.000002302 0 0 11 10 -146.8779569939 -0.0000000015 0.000057938 0.000001894 0 0 12 11 -146.8779569947 -0.0000000008 0.000062230 0.000001681 0 0 13 12 -146.8779569954 -0.0000000006 0.000047865 0.000001438 0 0 14 13 -146.8779569957 -0.0000000004 0.000031541 0.000001143 0 0 15 14 -146.8779569960 -0.0000000002 0.000014881 0.000000766 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-PM6 ENERGY IS -146.8779569960 AFTER 15 ITERATIONS HEAT OF FORMATION IS -186.50153 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.477 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 21.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.9 SECONDS, CPU UTILIZATION IS 73.15% NSERCH= 21 ENERGY= -146.8779570 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0003358 -0.0002992 0.0000894 2 C 6.0 -0.0001950 -0.0001671 -0.0002626 3 C 6.0 -0.0000189 -0.0002005 0.0000058 4 C 6.0 0.0000398 -0.0000890 -0.0000715 5 C 6.0 0.0000133 0.0000279 -0.0003037 6 C 6.0 -0.0001017 0.0000567 -0.0000686 7 C 6.0 -0.0002051 -0.0000736 -0.0001348 8 C 6.0 0.0001153 0.0002491 -0.0001772 9 C 6.0 0.0000409 0.0002747 0.0002619 10 C 6.0 -0.0000864 0.0003026 -0.0002494 11 O 8.0 -0.0001444 0.0001640 -0.0002115 12 C 6.0 -0.0000751 0.0002538 -0.0000633 13 O 8.0 0.0001752 -0.0000561 -0.0000796 14 C 6.0 -0.0001517 0.0001065 0.0001275 15 C 6.0 -0.0000055 -0.0001334 0.0001166 16 C 6.0 0.0001832 -0.0001098 -0.0003199 17 C 6.0 0.0002413 0.0000775 0.0002293 18 C 6.0 0.0000921 0.0002572 0.0000597 19 O 8.0 0.0002672 0.0001856 0.0001943 20 O 8.0 0.0000323 0.0002707 0.0000320 21 O 8.0 0.0002660 -0.0002238 0.0000733 22 O 8.0 -0.0000732 -0.0003348 -0.0000141 23 H 1.0 0.0000294 -0.0003017 0.0002380 24 H 1.0 -0.0002904 -0.0000538 0.0004484 25 H 1.0 0.0002412 -0.0002554 0.0000790 26 H 1.0 -0.0003753 0.0000692 -0.0000174 27 H 1.0 0.0004283 0.0000771 -0.0000524 28 H 1.0 0.0001411 0.0003742 -0.0000178 29 H 1.0 -0.0000910 0.0002726 0.0000982 30 H 1.0 0.0001591 -0.0003780 -0.0000046 31 H 1.0 -0.0003161 -0.0003433 -0.0000049 MAXIMUM GRADIENT = 0.0004484 RMS GRADIENT = 0.0001975 NSERCH: 21 E= -146.8779569960 GRAD. MAX= 0.0004484 R.M.S.= 0.0001975 HESSIAN UPDATED USING THE BFGS FORMULA LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.000138 *** THIS MODE HAS AN INCORRECT CURVATURE *** THE COMPONENTS OF THIS MODE FOLLOWS: 0.002570 -0.003557 0.171624 0.001663 -0.002198 0.124547 0.001360 -0.001516 0.075229 -0.000002 0.000487 0.008114 -0.000817 0.001570 -0.020511 0.000055 0.000297 0.046083 0.001385 -0.001719 0.114569 -0.001437 0.002065 -0.123846 -0.000668 0.000976 -0.132885 -0.000647 0.001297 -0.032876 -0.000328 0.001108 0.051852 -0.000562 0.001059 -0.004985 -0.000537 0.001431 -0.037289 -0.001735 0.000683 0.178785 -0.001288 0.000075 0.148874 0.000548 -0.000724 -0.035181 0.000647 0.001253 -0.184296 0.000308 0.001477 -0.170438 -0.001846 0.002132 -0.201896 -0.000642 0.000904 -0.255990 0.001119 -0.001015 -0.072165 -0.001681 -0.000670 0.292620 0.002333 -0.002646 0.094632 0.002590 -0.003922 0.159536 0.000446 0.000312 -0.015968 -0.002867 0.000191 0.346448 0.001436 0.000823 -0.314190 0.001053 0.002075 -0.292625 -0.000695 0.000951 -0.322038 0.000364 -0.002418 0.035773 -0.002124 -0.000784 0.368492 ACTUAL ENERGY CHANGE WAS -0.0001988933 PREDICTED ENERGY CHANGE WAS -0.0001989218 RATIO= 1.000 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00992926 TRIM/QA STEP HAS LENGTH = 0.141421 RADIUS OF STEP TAKEN= 0.14142 CURRENT TRUST RADIUS= 0.14142 BEGINNING GEOMETRY SEARCH POINT NSERCH= 22 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3471230986 1.1742991631 0.0972562386 C 6.0 -4.3910370012 0.4221662117 0.0649419482 C 6.0 -4.5068774413 -1.0377636748 0.0404911173 C 6.0 -3.4004848063 -1.8328132924 0.0005706945 C 6.0 -2.0491333351 -1.2924320461 -0.0128398740 C 6.0 -1.9060047611 0.1005610685 0.0060555476 C 6.0 -3.0046897002 0.9769792228 0.0491462424 C 6.0 -0.8611968151 -2.1575312502 -0.0317467689 C 6.0 0.4143716934 -1.3929866763 -0.0258656214 C 6.0 0.4954234546 -0.0186232191 -0.0185602248 O 8.0 -0.6835461758 0.7439386898 -0.0089462670 C 6.0 1.6756612172 0.8320377708 -0.0166902500 O 8.0 -3.4340170921 -3.1901246652 -0.0278111847 C 6.0 2.9551847478 0.2263450283 -0.0141190230 C 6.0 4.0879664949 1.0316179494 -0.0108492972 C 6.0 3.9807390926 2.4515683292 -0.0103006979 C 6.0 2.7113429976 3.0490347904 -0.0127236242 C 6.0 1.5705827030 2.2421667952 -0.0160177176 O 8.0 -0.8327069243 -3.3701700616 -0.0450993101 O 8.0 1.5534240659 -2.1456749063 -0.0260846676 O 8.0 5.0729998125 3.2675570814 -0.0071940364 O 8.0 5.3790049631 0.5515363621 -0.0076617661 H 1.0 -5.5203089975 -1.4321319721 0.0572821720 H 1.0 -2.8860956310 2.0569614836 0.0775701546 H 1.0 -4.3662604066 -3.5483812034 -0.0123881683 H 1.0 3.0605403697 -0.8615240421 -0.0143000257 H 1.0 2.6392208475 4.1368769797 -0.0119839996 H 1.0 0.5836911905 2.7089532565 -0.0181410101 H 1.0 1.3030289169 -3.1322774211 -0.0291066980 H 1.0 5.9190323731 2.7291495801 -0.0061791656 H 1.0 5.3961572457 -0.4395853318 -0.0089347168 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.2169013 * 2.3669510 * 3.5835003 4.1199054 2 C 1.2169013 * 0.0000000 1.4647225 * 2.4637918 * 2.9035168 * 3 C 2.3669510 * 1.4647225 * 0.0000000 1.3630122 * 2.4714786 * 4 C 3.5835003 2.4637918 * 1.3630122 * 0.0000000 1.4554527 * 5 C 4.1199054 2.9035168 * 2.4714786 * 1.4554527 * 0.0000000 6 C 3.6059016 2.5064482 * 2.8392794 * 2.4436524 * 1.4004544 * 7 C 2.3512218 * 1.4933271 * 2.5131319 * 2.8379477 * 2.4631601 * 8 C 5.5893891 4.3730950 3.8144574 2.5601699 * 1.4696759 * 9 C 6.3087984 5.1376044 4.9344989 3.8402183 2.4655908 * 10 C 5.9642122 4.9070117 5.1054039 4.2976450 2.8455915 * 11 O 4.6845959 3.7221614 4.2183847 3.7445289 2.4518665 * 12 C 7.0320428 6.0810760 6.4593507 5.7331481 4.2880626 13 O 4.7669499 3.7380658 2.4058995 * 1.3580221 * 2.3493328 * 14 C 8.3569933 7.3492565 7.5685748 6.6809344 5.2297117 15 C 9.4367876 8.5012161 8.8406062 8.0176056 6.5624086 16 C 9.4155190 8.6145673 9.1770176 8.5345480 7.0976691 17 C 8.2743945 7.5729962 8.2950262 7.8222156 6.4428619 18 C 7.0005590 6.2337682 6.9062768 6.4278496 5.0592236 19 O 6.4072162 5.2015033 4.3528122 2.9931647 * 2.4078474 * 20 O 7.6586547 6.4760104 6.1611001 4.9638499 3.7022451 21 O 10.6288099 9.8827853 10.5029571 9.8900849 8.4568501 22 O 10.7447040 9.7711682 10.0129348 9.0975069 7.6535929 23 H 2.6124844 * 2.1711139 * 1.0875899 * 2.1581048 * 3.4746933 24 H 2.6146006 * 2.2220629 * 3.4936560 3.9243946 3.4535658 25 H 4.8247097 3.9713777 2.5151083 * 1.9687721 * 3.2339426 26 H 8.6513482 7.5617554 7.5696681 6.5336414 5.1278113 27 H 8.5188315 7.9516991 8.8230596 8.4920789 7.1734275 28 H 6.1272374 5.4757847 6.3210137 6.0416597 4.7898724 29 H 7.9238306 6.7130694 6.1763131 4.8798083 3.8239100 30 H 11.3734128 10.5652620 11.0856398 10.3761723 8.9255156 31 H 10.8643441 9.8253369 9.9212074 8.9062947 7.4939786 6 C 7 C 8 C 9 C 10 C 1 O 3.6059016 2.3512218 * 5.5893891 6.3087984 5.9642122 2 C 2.5064482 * 1.4933271 * 4.3730950 5.1376044 4.9070117 3 C 2.8392794 * 2.5131319 * 3.8144574 4.9344989 5.1054039 4 C 2.4436524 * 2.8379477 * 2.5601699 * 3.8402183 4.2976450 5 C 1.4004544 * 2.4631601 * 1.4696759 * 2.4655908 * 2.8455915 * 6 C 0.0000000 1.4060847 * 2.4883797 * 2.7596831 * 2.4045100 * 7 C 1.4060847 * 0.0000000 3.7981919 4.1608107 3.6395880 8 C 2.4883797 * 3.7981919 0.0000000 1.4871577 * 2.5328877 * 9 C 2.7596831 * 4.1608107 1.4871577 * 0.0000000 1.3767707 * 10 C 2.4045100 * 3.6395880 2.5328877 * 1.3767707 * 0.0000000 11 O 1.3815082 * 2.3335359 * 2.9069928 * 2.4025320 * 1.4041234 * 12 C 3.6556678 4.6830575 3.9208925 2.5576687 * 1.4548501 * 13 O 3.6283028 4.1898686 2.7723039 * 4.2473292 5.0496544 14 C 4.8628584 6.0072920 4.4997717 3.0129892 2.4719334 * 15 C 6.0658754 7.0931204 5.8877268 4.4016170 3.7429175 16 C 6.3388687 7.1396192 6.6849534 5.2440273 4.2719246 17 C 5.4784807 6.0803184 6.3144067 5.0007804 3.7842911 18 C 4.0833348 4.7474270 5.0270411 3.8146116 2.5034267 * 19 O 3.6332574 4.8604628 1.2130469 * 2.3376974 * 3.6052047 20 O 4.1248342 5.5256701 2.4146566 * 1.3652765 * 2.3756622 * 21 O 7.6639770 8.3963676 8.0403281 6.5896762 5.6350080 22 O 7.2989680 8.3946748 6.8029218 5.3318932 4.9167641 23 H 3.9261899 3.4831341 4.7160849 5.9353922 6.1800320 24 H 2.1893367 * 1.0868460 * 4.6769771 4.7755550 3.9688744 25 H 4.4009065 4.7261558 3.7709825 5.2440777 6.0079281 26 H 5.0589122 6.3380703 4.1303706 2.6990359 * 2.7000601 * 27 H 6.0787538 6.4685715 7.2022836 5.9606659 4.6759055 28 H 3.6059508 3.9850645 5.0764710 4.1054403 2.7290044 * 29 H 4.5552583 5.9538688 2.3736070 * 1.9531652 * 3.2167033 30 H 8.2547461 9.0942827 8.3577396 6.8770404 6.0799624 31 H 7.3221276 8.5196395 6.4889397 5.0722232 4.9187898 11 O 12 C 13 O 14 C 15 C 1 O 4.6845959 7.0320428 4.7669499 8.3569933 9.4367876 2 C 3.7221614 6.0810760 3.7380658 7.3492565 8.5012161 3 C 4.2183847 6.4593507 2.4058995 * 7.5685748 8.8406062 4 C 3.7445289 5.7331481 1.3580221 * 6.6809344 8.0176056 5 C 2.4518665 * 4.2880626 2.3493328 * 5.2297117 6.5624086 6 C 1.3815082 * 3.6556678 3.6283028 4.8628584 6.0658754 7 C 2.3335359 * 4.6830575 4.1898686 6.0072920 7.0931204 8 C 2.9069928 * 3.9208925 2.7723039 * 4.4997717 5.8877268 9 C 2.4025320 * 2.5576687 * 4.2473292 3.0129892 4.4016170 10 C 1.4041234 * 1.4548501 * 5.0496544 2.4719334 * 3.7429175 11 O 0.0000000 2.3608644 * 4.8002396 3.6753629 4.7801774 12 C 2.3608644 * 0.0000000 6.5028245 1.4156450 * 2.4205543 * 13 O 4.8002396 6.5028245 0.0000000 7.2452987 8.6257542 14 C 3.6753629 1.4156450 * 7.2452987 0.0000000 1.3898452 * 15 C 4.7801774 2.4205543 * 8.6257542 1.3898452 * 0.0000000 16 C 4.9670472 2.8171447 * 9.3170605 2.4501827 * 1.4239934 * 17 C 4.1035052 2.4469835 * 8.7574419 2.8332028 * 2.4423486 * 18 C 2.7066279 * 1.4140388 * 7.3861999 2.4455396 * 2.7933271 * 19 O 4.1169706 4.8940033 2.6075908 * 5.2234092 6.6022676 20 O 3.6543394 2.9802354 * 5.0956302 2.7552776 * 4.0643975 21 O 6.2854176 4.1801620 10.6804221 3.7059627 2.4433026 * 22 O 6.0656036 3.7139625 9.5744342 2.4455461 * 1.3774138 * 23 H 5.3041441 7.5441318 2.7295408 * 8.6365293 9.9193580 24 H 2.5656847 * 4.7242935 5.2766690 6.1221009 7.0495879 25 H 5.6556526 7.4627680 0.9988309 * 8.2372398 9.6151104 26 H 4.0737849 2.1877037 * 6.8994087 1.0929588 * 2.1539738 * 27 H 4.7489810 3.4424456 9.5167969 3.9232764 3.4265871 28 H 2.3382167 * 2.1714540 * 7.1373100 3.4332698 3.8850293 29 H 4.3556789 3.9818091 4.7373994 3.7430186 5.0094147 30 H 6.8945713 4.6481547 11.0687763 3.8792379 2.4968856 * 31 H 6.1938294 3.9318159 9.2486649 2.5301851 * 1.9687066 * 16 C 17 C 18 C 19 O 20 O 1 O 9.4155190 8.2743945 7.0005590 6.4072162 7.6586547 2 C 8.6145673 7.5729962 6.2337682 5.2015033 6.4760104 3 C 9.1770176 8.2950262 6.9062768 4.3528122 6.1611001 4 C 8.5345480 7.8222156 6.4278496 2.9931647 * 4.9638499 5 C 7.0976691 6.4428619 5.0592236 2.4078474 * 3.7022451 6 C 6.3388687 5.4784807 4.0833348 3.6332574 4.1248342 7 C 7.1396192 6.0803184 4.7474270 4.8604628 5.5256701 8 C 6.6849534 6.3144067 5.0270411 1.2130469 * 2.4146566 * 9 C 5.2440273 5.0007804 3.8146116 2.3376974 * 1.3652765 * 10 C 4.2719246 3.7842911 2.5034267 * 3.6052047 2.3756622 * 11 O 4.9670472 4.1035052 2.7066279 * 4.1169706 3.6543394 12 C 2.8171447 * 2.4469835 * 1.4140388 * 4.8940033 2.9802354 * 13 O 9.3170605 8.7574419 7.3861999 2.6075908 * 5.0956302 14 C 2.4501827 * 2.8332028 * 2.4455396 * 5.2234092 2.7552776 * 15 C 1.4239934 * 2.4423486 * 2.7933271 * 6.6022676 4.0643975 16 C 0.0000000 1.4029749 * 2.4192428 * 7.5540129 5.1987261 17 C 1.4029749 * 0.0000000 1.3972762 * 7.3326345 5.3222142 18 C 2.4192428 * 1.3972762 * 0.0000000 6.1053232 4.3878868 19 O 7.5540129 7.3326345 6.1053232 0.0000000 2.6820461 * 20 O 5.1987261 5.3222142 4.3878868 2.6820461 * 0.0000000 21 O 1.3634078 * 2.3717516 * 3.6494422 8.8847189 6.4568453 22 O 2.3590837 * 3.6543049 4.1668191 7.3461927 4.6808501 23 H 10.2643855 9.3726117 7.9866507 5.0734689 7.1101191 24 H 6.8787248 5.6853919 4.4615066 5.8038961 6.1141011 25 H 10.2796790 9.6756585 8.2931638 3.5381958 6.0836204 26 H 3.4385117 3.9261192 3.4428003 4.6315902 1.9800459 * 27 H 2.1540518 * 1.0902306 * 2.1753001 * 8.2711024 6.3757048 28 H 3.4067936 2.1546663 * 1.0917184 * 6.2420069 4.9505413 29 H 6.1927231 6.3397348 5.3811158 2.1490035 * 1.0178857 * 30 H 1.9580728 * 3.2236068 4.3756444 9.0988570 6.5439167 31 H 3.2190340 4.4021259 4.6719231 6.8839221 4.2044779 21 O 22 O 23 H 24 H 25 H 1 O 10.6288099 10.7447040 2.6124844 * 2.6146006 * 4.8247097 2 C 9.8827853 9.7711682 2.1711139 * 2.2220629 * 3.9713777 3 C 10.5029571 10.0129348 1.0875899 * 3.4936560 2.5151083 * 4 C 9.8900849 9.0975069 2.1581048 * 3.9243946 1.9687721 * 5 C 8.4568501 7.6535929 3.4746933 3.4535658 3.2339426 6 C 7.6639770 7.2989680 3.9261899 2.1893367 * 4.4009065 7 C 8.3963676 8.3946748 3.4831341 1.0868460 * 4.7261558 8 C 8.0403281 6.8029218 4.7160849 4.6769771 3.7709825 9 C 6.5896762 5.3318932 5.9353922 4.7755550 5.2440777 10 C 5.6350080 4.9167641 6.1800320 3.9688744 6.0079281 11 O 6.2854176 6.0656036 5.3041441 2.5656847 * 5.6556526 12 C 4.1801620 3.7139625 7.5441318 4.7242935 7.4627680 13 O 10.6804221 9.5744342 2.7295408 * 5.2766690 0.9988309 * 14 C 3.7059627 2.4455461 * 8.6365293 6.1221009 8.2372398 15 C 2.4433026 * 1.3774138 * 9.9193580 7.0495879 9.6151104 16 C 1.3634078 * 2.3590837 * 10.2643855 6.8787248 10.2796790 17 C 2.3717516 * 3.6543049 9.3726117 5.6853919 9.6756585 18 C 3.6494422 4.1668191 7.9866507 4.4615066 8.2931638 19 O 8.8847189 7.3461927 5.0734689 5.8038961 3.5381958 20 O 6.4568453 4.6808501 7.1101191 6.1141011 6.0836204 21 O 0.0000000 2.7332047 * 11.5891944 8.0510823 11.6428809 22 O 2.7332047 * 0.0000000 11.0785470 8.4015152 10.5725845 23 H 11.5891944 11.0785470 0.0000000 4.3718720 2.4114711 * 24 H 8.0510823 8.4015152 4.3718720 0.0000000 5.7981762 25 H 11.6428809 10.5725845 2.4114711 * 5.7981762 0.0000000 26 H 4.5934034 2.7151541 * 8.6000984 6.6248379 7.8978842 27 H 2.5843800 * 4.5123279 9.8790984 5.9045060 10.3990365 28 H 4.5239419 5.2582879 7.3765232 3.5318090 7.9784891 29 H 7.4277212 5.4940445 7.0324887 6.6699584 5.6845636 30 H 1.0028234 * 2.2435755 * 12.1728724 8.8311454 12.0496755 31 H 3.7212012 0.9912709 * 10.9616955 8.6507769 10.2454586 26 H 27 H 28 H 29 H 30 H 1 O 8.6513482 8.5188315 6.1272374 7.9238306 11.3734128 2 C 7.5617554 7.9516991 5.4757847 6.7130694 10.5652620 3 C 7.5696681 8.8230596 6.3210137 6.1763131 11.0856398 4 C 6.5336414 8.4920789 6.0416597 4.8798083 10.3761723 5 C 5.1278113 7.1734275 4.7898724 3.8239100 8.9255156 6 C 5.0589122 6.0787538 3.6059508 4.5552583 8.2547461 7 C 6.3380703 6.4685715 3.9850645 5.9538688 9.0942827 8 C 4.1303706 7.2022836 5.0764710 2.3736070 * 8.3577396 9 C 2.6990359 * 5.9606659 4.1054403 1.9531652 * 6.8770404 10 C 2.7000601 * 4.6759055 2.7290044 * 3.2167033 6.0799624 11 O 4.0737849 4.7489810 2.3382167 * 4.3556789 6.8945713 12 C 2.1877037 * 3.4424456 2.1714540 * 3.9818091 4.6481547 13 O 6.8994087 9.5167969 7.1373100 4.7373994 11.0687763 14 C 1.0929588 * 3.9232764 3.4332698 3.7430186 3.8792379 15 C 2.1539738 * 3.4265871 3.8850293 5.0094147 2.4968856 * 16 C 3.4385117 2.1540518 * 3.4067936 6.1927231 1.9580728 * 17 C 3.9261192 1.0902306 * 2.1546663 * 6.3397348 3.2236068 18 C 3.4428003 2.1753001 * 1.0917184 * 5.3811158 4.3756444 19 O 4.6315902 8.2711024 6.2420069 2.1490035 * 9.0988570 20 O 1.9800459 * 6.3757048 4.9505413 1.0178857 * 6.5439167 21 O 4.5934034 2.5843800 * 4.5239419 7.4277212 1.0028234 * 22 O 2.7151541 * 4.5123279 5.2582879 5.4940445 2.2435755 * 23 H 8.6000984 9.8790984 7.3765232 7.0324887 12.1728724 24 H 6.6248379 5.9045060 3.5318090 6.6699584 8.8311454 25 H 7.8978842 10.3990365 7.9784891 5.6845636 12.0496755 26 H 0.0000000 5.0161268 4.3454695 2.8714781 * 4.5895511 27 H 5.0161268 0.0000000 2.5028396 * 7.3909612 3.5691587 28 H 4.3454695 2.5028396 * 0.0000000 5.8853668 5.3353928 29 H 2.8714781 * 7.3909612 5.8853668 0.0000000 7.4608538 30 H 4.5895511 3.5691587 5.3353928 7.4608538 0.0000000 31 H 2.3734294 * 5.3427254 5.7509312 4.8994589 3.2115864 31 H 1 O 10.8643441 2 C 9.8253369 3 C 9.9212074 4 C 8.9062947 5 C 7.4939786 6 C 7.3221276 7 C 8.5196395 8 C 6.4889397 9 C 5.0722232 10 C 4.9187898 11 O 6.1938294 12 C 3.9318159 13 O 9.2486649 14 C 2.5301851 * 15 C 1.9687066 * 16 C 3.2190340 17 C 4.4021259 18 C 4.6719231 19 O 6.8839221 20 O 4.2044779 21 O 3.7212012 22 O 0.9912709 * 23 H 10.9616955 24 H 8.6507769 25 H 10.2454586 26 H 2.3734294 * 27 H 5.3427254 28 H 5.7509312 29 H 4.8994589 30 H 3.2115864 31 H 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 34622 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 21.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 29.9 SECONDS, CPU UTILIZATION IS 73.19% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 30.0 SECONDS, CPU UTILIZATION IS 73.16% --------------------------- U-PM6 SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -146.8777208973 -146.8777208973 0.004629025 0.001537520 0 0 2 1 -146.8781106108 -0.0003897135 0.002861230 0.000571232 0 0 3 2 -146.8781791404 -0.0000685295 0.000655808 0.000095306 0 0 4 3 -146.8781804979 -0.0000013576 0.000646187 0.000051019 0 0 5 4 -146.8781809403 -0.0000004423 0.000124538 0.000013413 0 0 6 5 -146.8781809663 -0.0000000260 0.000075419 0.000007871 0 0 7 6 -146.8781809745 -0.0000000082 0.000016096 0.000004716 0 0 8 7 -146.8781809755 -0.0000000010 0.000024735 0.000003289 0 0 9 8 -146.8781809763 -0.0000000007 0.000014455 0.000001277 0 0 10 9 -146.8781809765 -0.0000000002 0.000018802 0.000000814 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= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL U-PM6 ENERGY IS -146.8781809765 AFTER 10 ITERATIONS HEAT OF FORMATION IS -186.64208 KCAL/MOL -------------------- SPIN SZ = 0.500 S-SQUARED = 1.478 -------------------- ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 22.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 30.0 SECONDS, CPU UTILIZATION IS 73.24% NSERCH= 22 ENERGY= -146.8781810 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0002521 -0.0002181 0.0000014 2 C 6.0 -0.0001282 -0.0001833 -0.0000231 3 C 6.0 -0.0000354 -0.0001662 0.0000041 4 C 6.0 0.0000552 -0.0000752 -0.0000746 5 C 6.0 -0.0000000 0.0000729 -0.0001273 6 C 6.0 -0.0000854 0.0000528 -0.0001157 7 C 6.0 -0.0001971 -0.0000802 0.0000037 8 C 6.0 0.0000518 0.0002048 -0.0000370 9 C 6.0 0.0000116 0.0002143 0.0000012 10 C 6.0 -0.0000966 0.0002303 -0.0000724 11 O 8.0 -0.0001243 0.0001848 -0.0001504 12 C 6.0 -0.0000948 0.0001849 -0.0000213 13 O 8.0 0.0002041 -0.0000961 -0.0000683 14 C 6.0 -0.0001517 0.0000161 0.0000045 15 C 6.0 -0.0000210 -0.0000665 0.0000092 16 C 6.0 0.0001432 -0.0000567 -0.0000129 17 C 6.0 0.0002178 0.0001027 0.0000156 18 C 6.0 0.0000493 0.0002020 0.0000030 19 O 8.0 0.0001558 0.0000414 0.0000643 20 O 8.0 0.0000053 0.0002412 0.0000754 21 O 8.0 0.0002589 -0.0001737 0.0000054 22 O 8.0 -0.0000389 -0.0002682 0.0000084 23 H 1.0 -0.0000171 -0.0002782 0.0001238 24 H 1.0 -0.0002762 0.0000487 0.0002234 25 H 1.0 0.0001995 -0.0002009 0.0000431 26 H 1.0 -0.0002395 0.0000351 0.0000060 27 H 1.0 0.0003447 0.0001043 0.0000080 28 H 1.0 0.0001334 0.0003340 -0.0000039 29 H 1.0 -0.0000152 0.0002311 0.0001113 30 H 1.0 0.0001902 -0.0003240 -0.0000057 31 H 1.0 -0.0002473 -0.0003138 0.0000007 MAXIMUM GRADIENT = 0.0003447 RMS GRADIENT = 0.0001478 NSERCH: 22 E= -146.8781809765 GRAD. MAX= 0.0003447 R.M.S.= 0.0001478 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -5.3471230986 1.1742991631 0.0972562386 C 6.0 -4.3910370012 0.4221662117 0.0649419482 C 6.0 -4.5068774413 -1.0377636748 0.0404911173 C 6.0 -3.4004848063 -1.8328132924 0.0005706945 C 6.0 -2.0491333351 -1.2924320461 -0.0128398740 C 6.0 -1.9060047611 0.1005610685 0.0060555476 C 6.0 -3.0046897002 0.9769792228 0.0491462424 C 6.0 -0.8611968151 -2.1575312502 -0.0317467689 C 6.0 0.4143716934 -1.3929866763 -0.0258656214 C 6.0 0.4954234546 -0.0186232191 -0.0185602248 O 8.0 -0.6835461758 0.7439386898 -0.0089462670 C 6.0 1.6756612172 0.8320377708 -0.0166902500 O 8.0 -3.4340170921 -3.1901246652 -0.0278111847 C 6.0 2.9551847478 0.2263450283 -0.0141190230 C 6.0 4.0879664949 1.0316179494 -0.0108492972 C 6.0 3.9807390926 2.4515683292 -0.0103006979 C 6.0 2.7113429976 3.0490347904 -0.0127236242 C 6.0 1.5705827030 2.2421667952 -0.0160177176 O 8.0 -0.8327069243 -3.3701700616 -0.0450993101 O 8.0 1.5534240659 -2.1456749063 -0.0260846676 O 8.0 5.0729998125 3.2675570814 -0.0071940364 O 8.0 5.3790049631 0.5515363621 -0.0076617661 H 1.0 -5.5203089975 -1.4321319721 0.0572821720 H 1.0 -2.8860956310 2.0569614836 0.0775701546 H 1.0 -4.3662604066 -3.5483812034 -0.0123881683 H 1.0 3.0605403697 -0.8615240421 -0.0143000257 H 1.0 2.6392208475 4.1368769797 -0.0119839996 H 1.0 0.5836911905 2.7089532565 -0.0181410101 H 1.0 1.3030289169 -3.1322774211 -0.0291066980 H 1.0 5.9190323731 2.7291495801 -0.0061791656 H 1.0 5.3961572457 -0.4395853318 -0.0089347168 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.2169013 * 2.3669510 * 3.5835003 4.1199054 2 C 1.2169013 * 0.0000000 1.4647225 * 2.4637918 * 2.9035168 * 3 C 2.3669510 * 1.4647225 * 0.0000000 1.3630122 * 2.4714786 * 4 C 3.5835003 2.4637918 * 1.3630122 * 0.0000000 1.4554527 * 5 C 4.1199054 2.9035168 * 2.4714786 * 1.4554527 * 0.0000000 6 C 3.6059016 2.5064482 * 2.8392794 * 2.4436524 * 1.4004544 * 7 C 2.3512218 * 1.4933271 * 2.5131319 * 2.8379477 * 2.4631601 * 8 C 5.5893891 4.3730950 3.8144574 2.5601699 * 1.4696759 * 9 C 6.3087984 5.1376044 4.9344989 3.8402183 2.4655908 * 10 C 5.9642122 4.9070117 5.1054039 4.2976450 2.8455915 * 11 O 4.6845959 3.7221614 4.2183847 3.7445289 2.4518665 * 12 C 7.0320428 6.0810760 6.4593507 5.7331481 4.2880626 13 O 4.7669499 3.7380658 2.4058995 * 1.3580221 * 2.3493328 * 14 C 8.3569933 7.3492565 7.5685748 6.6809344 5.2297117 15 C 9.4367876 8.5012161 8.8406062 8.0176056 6.5624086 16 C 9.4155190 8.6145673 9.1770176 8.5345480 7.0976691 17 C 8.2743945 7.5729962 8.2950262 7.8222156 6.4428619 18 C 7.0005590 6.2337682 6.9062768 6.4278496 5.0592236 19 O 6.4072162 5.2015033 4.3528122 2.9931647 * 2.4078474 * 20 O 7.6586547 6.4760104 6.1611001 4.9638499 3.7022451 21 O 10.6288099 9.8827853 10.5029571 9.8900849 8.4568501 22 O 10.7447040 9.7711682 10.0129348 9.0975069 7.6535929 23 H 2.6124844 * 2.1711139 * 1.0875899 * 2.1581048 * 3.4746933 24 H 2.6146006 * 2.2220629 * 3.4936560 3.9243946 3.4535658 25 H 4.8247097 3.9713777 2.5151083 * 1.9687721 * 3.2339426 26 H 8.6513482 7.5617554 7.5696681 6.5336414 5.1278113 27 H 8.5188315 7.9516991 8.8230596 8.4920789 7.1734275 28 H 6.1272374 5.4757847 6.3210137 6.0416597 4.7898724 29 H 7.9238306 6.7130694 6.1763131 4.8798083 3.8239100 30 H 11.3734128 10.5652620 11.0856398 10.3761723 8.9255156 31 H 10.8643441 9.8253369 9.9212074 8.9062947 7.4939786 6 C 7 C 8 C 9 C 10 C 1 O 3.6059016 2.3512218 * 5.5893891 6.3087984 5.9642122 2 C 2.5064482 * 1.4933271 * 4.3730950 5.1376044 4.9070117 3 C 2.8392794 * 2.5131319 * 3.8144574 4.9344989 5.1054039 4 C 2.4436524 * 2.8379477 * 2.5601699 * 3.8402183 4.2976450 5 C 1.4004544 * 2.4631601 * 1.4696759 * 2.4655908 * 2.8455915 * 6 C 0.0000000 1.4060847 * 2.4883797 * 2.7596831 * 2.4045100 * 7 C 1.4060847 * 0.0000000 3.7981919 4.1608107 3.6395880 8 C 2.4883797 * 3.7981919 0.0000000 1.4871577 * 2.5328877 * 9 C 2.7596831 * 4.1608107 1.4871577 * 0.0000000 1.3767707 * 10 C 2.4045100 * 3.6395880 2.5328877 * 1.3767707 * 0.0000000 11 O 1.3815082 * 2.3335359 * 2.9069928 * 2.4025320 * 1.4041234 * 12 C 3.6556678 4.6830575 3.9208925 2.5576687 * 1.4548501 * 13 O 3.6283028 4.1898686 2.7723039 * 4.2473292 5.0496544 14 C 4.8628584 6.0072920 4.4997717 3.0129892 2.4719334 * 15 C 6.0658754 7.0931204 5.8877268 4.4016170 3.7429175 16 C 6.3388687 7.1396192 6.6849534 5.2440273 4.2719246 17 C 5.4784807 6.0803184 6.3144067 5.0007804 3.7842911 18 C 4.0833348 4.7474270 5.0270411 3.8146116 2.5034267 * 19 O 3.6332574 4.8604628 1.2130469 * 2.3376974 * 3.6052047 20 O 4.1248342 5.5256701 2.4146566 * 1.3652765 * 2.3756622 * 21 O 7.6639770 8.3963676 8.0403281 6.5896762 5.6350080 22 O 7.2989680 8.3946748 6.8029218 5.3318932 4.9167641 23 H 3.9261899 3.4831341 4.7160849 5.9353922 6.1800320 24 H 2.1893367 * 1.0868460 * 4.6769771 4.7755550 3.9688744 25 H 4.4009065 4.7261558 3.7709825 5.2440777 6.0079281 26 H 5.0589122 6.3380703 4.1303706 2.6990359 * 2.7000601 * 27 H 6.0787538 6.4685715 7.2022836 5.9606659 4.6759055 28 H 3.6059508 3.9850645 5.0764710 4.1054403 2.7290044 * 29 H 4.5552583 5.9538688 2.3736070 * 1.9531652 * 3.2167033 30 H 8.2547461 9.0942827 8.3577396 6.8770404 6.0799624 31 H 7.3221276 8.5196395 6.4889397 5.0722232 4.9187898 11 O 12 C 13 O 14 C 15 C 1 O 4.6845959 7.0320428 4.7669499 8.3569933 9.4367876 2 C 3.7221614 6.0810760 3.7380658 7.3492565 8.5012161 3 C 4.2183847 6.4593507 2.4058995 * 7.5685748 8.8406062 4 C 3.7445289 5.7331481 1.3580221 * 6.6809344 8.0176056 5 C 2.4518665 * 4.2880626 2.3493328 * 5.2297117 6.5624086 6 C 1.3815082 * 3.6556678 3.6283028 4.8628584 6.0658754 7 C 2.3335359 * 4.6830575 4.1898686 6.0072920 7.0931204 8 C 2.9069928 * 3.9208925 2.7723039 * 4.4997717 5.8877268 9 C 2.4025320 * 2.5576687 * 4.2473292 3.0129892 4.4016170 10 C 1.4041234 * 1.4548501 * 5.0496544 2.4719334 * 3.7429175 11 O 0.0000000 2.3608644 * 4.8002396 3.6753629 4.7801774 12 C 2.3608644 * 0.0000000 6.5028245 1.4156450 * 2.4205543 * 13 O 4.8002396 6.5028245 0.0000000 7.2452987 8.6257542 14 C 3.6753629 1.4156450 * 7.2452987 0.0000000 1.3898452 * 15 C 4.7801774 2.4205543 * 8.6257542 1.3898452 * 0.0000000 16 C 4.9670472 2.8171447 * 9.3170605 2.4501827 * 1.4239934 * 17 C 4.1035052 2.4469835 * 8.7574419 2.8332028 * 2.4423486 * 18 C 2.7066279 * 1.4140388 * 7.3861999 2.4455396 * 2.7933271 * 19 O 4.1169706 4.8940033 2.6075908 * 5.2234092 6.6022676 20 O 3.6543394 2.9802354 * 5.0956302 2.7552776 * 4.0643975 21 O 6.2854176 4.1801620 10.6804221 3.7059627 2.4433026 * 22 O 6.0656036 3.7139625 9.5744342 2.4455461 * 1.3774138 * 23 H 5.3041441 7.5441318 2.7295408 * 8.6365293 9.9193580 24 H 2.5656847 * 4.7242935 5.2766690 6.1221009 7.0495879 25 H 5.6556526 7.4627680 0.9988309 * 8.2372398 9.6151104 26 H 4.0737849 2.1877037 * 6.8994087 1.0929588 * 2.1539738 * 27 H 4.7489810 3.4424456 9.5167969 3.9232764 3.4265871 28 H 2.3382167 * 2.1714540 * 7.1373100 3.4332698 3.8850293 29 H 4.3556789 3.9818091 4.7373994 3.7430186 5.0094147 30 H 6.8945713 4.6481547 11.0687763 3.8792379 2.4968856 * 31 H 6.1938294 3.9318159 9.2486649 2.5301851 * 1.9687066 * 16 C 17 C 18 C 19 O 20 O 1 O 9.4155190 8.2743945 7.0005590 6.4072162 7.6586547 2 C 8.6145673 7.5729962 6.2337682 5.2015033 6.4760104 3 C 9.1770176 8.2950262 6.9062768 4.3528122 6.1611001 4 C 8.5345480 7.8222156 6.4278496 2.9931647 * 4.9638499 5 C 7.0976691 6.4428619 5.0592236 2.4078474 * 3.7022451 6 C 6.3388687 5.4784807 4.0833348 3.6332574 4.1248342 7 C 7.1396192 6.0803184 4.7474270 4.8604628 5.5256701 8 C 6.6849534 6.3144067 5.0270411 1.2130469 * 2.4146566 * 9 C 5.2440273 5.0007804 3.8146116 2.3376974 * 1.3652765 * 10 C 4.2719246 3.7842911 2.5034267 * 3.6052047 2.3756622 * 11 O 4.9670472 4.1035052 2.7066279 * 4.1169706 3.6543394 12 C 2.8171447 * 2.4469835 * 1.4140388 * 4.8940033 2.9802354 * 13 O 9.3170605 8.7574419 7.3861999 2.6075908 * 5.0956302 14 C 2.4501827 * 2.8332028 * 2.4455396 * 5.2234092 2.7552776 * 15 C 1.4239934 * 2.4423486 * 2.7933271 * 6.6022676 4.0643975 16 C 0.0000000 1.4029749 * 2.4192428 * 7.5540129 5.1987261 17 C 1.4029749 * 0.0000000 1.3972762 * 7.3326345 5.3222142 18 C 2.4192428 * 1.3972762 * 0.0000000 6.1053232 4.3878868 19 O 7.5540129 7.3326345 6.1053232 0.0000000 2.6820461 * 20 O 5.1987261 5.3222142 4.3878868 2.6820461 * 0.0000000 21 O 1.3634078 * 2.3717516 * 3.6494422 8.8847189 6.4568453 22 O 2.3590837 * 3.6543049 4.1668191 7.3461927 4.6808501 23 H 10.2643855 9.3726117 7.9866507 5.0734689 7.1101191 24 H 6.8787248 5.6853919 4.4615066 5.8038961 6.1141011 25 H 10.2796790 9.6756585 8.2931638 3.5381958 6.0836204 26 H 3.4385117 3.9261192 3.4428003 4.6315902 1.9800459 * 27 H 2.1540518 * 1.0902306 * 2.1753001 * 8.2711024 6.3757048 28 H 3.4067936 2.1546663 * 1.0917184 * 6.2420069 4.9505413 29 H 6.1927231 6.3397348 5.3811158 2.1490035 * 1.0178857 * 30 H 1.9580728 * 3.2236068 4.3756444 9.0988570 6.5439167 31 H 3.2190340 4.4021259 4.6719231 6.8839221 4.2044779 21 O 22 O 23 H 24 H 25 H 1 O 10.6288099 10.7447040 2.6124844 * 2.6146006 * 4.8247097 2 C 9.8827853 9.7711682 2.1711139 * 2.2220629 * 3.9713777 3 C 10.5029571 10.0129348 1.0875899 * 3.4936560 2.5151083 * 4 C 9.8900849 9.0975069 2.1581048 * 3.9243946 1.9687721 * 5 C 8.4568501 7.6535929 3.4746933 3.4535658 3.2339426 6 C 7.6639770 7.2989680 3.9261899 2.1893367 * 4.4009065 7 C 8.3963676 8.3946748 3.4831341 1.0868460 * 4.7261558 8 C 8.0403281 6.8029218 4.7160849 4.6769771 3.7709825 9 C 6.5896762 5.3318932 5.9353922 4.7755550 5.2440777 10 C 5.6350080 4.9167641 6.1800320 3.9688744 6.0079281 11 O 6.2854176 6.0656036 5.3041441 2.5656847 * 5.6556526 12 C 4.1801620 3.7139625 7.5441318 4.7242935 7.4627680 13 O 10.6804221 9.5744342 2.7295408 * 5.2766690 0.9988309 * 14 C 3.7059627 2.4455461 * 8.6365293 6.1221009 8.2372398 15 C 2.4433026 * 1.3774138 * 9.9193580 7.0495879 9.6151104 16 C 1.3634078 * 2.3590837 * 10.2643855 6.8787248 10.2796790 17 C 2.3717516 * 3.6543049 9.3726117 5.6853919 9.6756585 18 C 3.6494422 4.1668191 7.9866507 4.4615066 8.2931638 19 O 8.8847189 7.3461927 5.0734689 5.8038961 3.5381958 20 O 6.4568453 4.6808501 7.1101191 6.1141011 6.0836204 21 O 0.0000000 2.7332047 * 11.5891944 8.0510823 11.6428809 22 O 2.7332047 * 0.0000000 11.0785470 8.4015152 10.5725845 23 H 11.5891944 11.0785470 0.0000000 4.3718720 2.4114711 * 24 H 8.0510823 8.4015152 4.3718720 0.0000000 5.7981762 25 H 11.6428809 10.5725845 2.4114711 * 5.7981762 0.0000000 26 H 4.5934034 2.7151541 * 8.6000984 6.6248379 7.8978842 27 H 2.5843800 * 4.5123279 9.8790984 5.9045060 10.3990365 28 H 4.5239419 5.2582879 7.3765232 3.5318090 7.9784891 29 H 7.4277212 5.4940445 7.0324887 6.6699584 5.6845636 30 H 1.0028234 * 2.2435755 * 12.1728724 8.8311454 12.0496755 31 H 3.7212012 0.9912709 * 10.9616955 8.6507769 10.2454586 26 H 27 H 28 H 29 H 30 H 1 O 8.6513482 8.5188315 6.1272374 7.9238306 11.3734128 2 C 7.5617554 7.9516991 5.4757847 6.7130694 10.5652620 3 C 7.5696681 8.8230596 6.3210137 6.1763131 11.0856398 4 C 6.5336414 8.4920789 6.0416597 4.8798083 10.3761723 5 C 5.1278113 7.1734275 4.7898724 3.8239100 8.9255156 6 C 5.0589122 6.0787538 3.6059508 4.5552583 8.2547461 7 C 6.3380703 6.4685715 3.9850645 5.9538688 9.0942827 8 C 4.1303706 7.2022836 5.0764710 2.3736070 * 8.3577396 9 C 2.6990359 * 5.9606659 4.1054403 1.9531652 * 6.8770404 10 C 2.7000601 * 4.6759055 2.7290044 * 3.2167033 6.0799624 11 O 4.0737849 4.7489810 2.3382167 * 4.3556789 6.8945713 12 C 2.1877037 * 3.4424456 2.1714540 * 3.9818091 4.6481547 13 O 6.8994087 9.5167969 7.1373100 4.7373994 11.0687763 14 C 1.0929588 * 3.9232764 3.4332698 3.7430186 3.8792379 15 C 2.1539738 * 3.4265871 3.8850293 5.0094147 2.4968856 * 16 C 3.4385117 2.1540518 * 3.4067936 6.1927231 1.9580728 * 17 C 3.9261192 1.0902306 * 2.1546663 * 6.3397348 3.2236068 18 C 3.4428003 2.1753001 * 1.0917184 * 5.3811158 4.3756444 19 O 4.6315902 8.2711024 6.2420069 2.1490035 * 9.0988570 20 O 1.9800459 * 6.3757048 4.9505413 1.0178857 * 6.5439167 21 O 4.5934034 2.5843800 * 4.5239419 7.4277212 1.0028234 * 22 O 2.7151541 * 4.5123279 5.2582879 5.4940445 2.2435755 * 23 H 8.6000984 9.8790984 7.3765232 7.0324887 12.1728724 24 H 6.6248379 5.9045060 3.5318090 6.6699584 8.8311454 25 H 7.8978842 10.3990365 7.9784891 5.6845636 12.0496755 26 H 0.0000000 5.0161268 4.3454695 2.8714781 * 4.5895511 27 H 5.0161268 0.0000000 2.5028396 * 7.3909612 3.5691587 28 H 4.3454695 2.5028396 * 0.0000000 5.8853668 5.3353928 29 H 2.8714781 * 7.3909612 5.8853668 0.0000000 7.4608538 30 H 4.5895511 3.5691587 5.3353928 7.4608538 0.0000000 31 H 2.3734294 * 5.3427254 5.7509312 4.8994589 3.2115864 31 H 1 O 10.8643441 2 C 9.8253369 3 C 9.9212074 4 C 8.9062947 5 C 7.4939786 6 C 7.3221276 7 C 8.5196395 8 C 6.4889397 9 C 5.0722232 10 C 4.9187898 11 O 6.1938294 12 C 3.9318159 13 O 9.2486649 14 C 2.5301851 * 15 C 1.9687066 * 16 C 3.2190340 17 C 4.4021259 18 C 4.6719231 19 O 6.8839221 20 O 4.2044779 21 O 3.7212012 22 O 0.9912709 * 23 H 10.9616955 24 H 8.6507769 25 H 10.2454586 26 H 2.3734294 * 27 H 5.3427254 28 H 5.7509312 29 H 4.8994589 30 H 3.2115864 31 H 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 783.4613121334 ELECTRONIC ENERGY = -930.3394931099 TOTAL ENERGY = -146.8781809765 SPIN SZ = 0.500 S-SQUARED = 1.478 ------------------ MOLECULAR ORBITALS ------------------ **** ALPHA SET **** 1 2 3 4 5 -1.2069 -1.2007 -1.1934 -1.1749 -1.1627 A A A A A 1 O 1 S 0.057948 -0.308266 -0.638704 -0.060452 -0.001009 2 O 1 X 0.023091 -0.111722 -0.238142 -0.032635 -0.000826 3 O 1 Y -0.017369 0.087767 0.184331 0.028385 0.000605 4 O 1 Z -0.000768 0.003770 0.007981 0.001159 0.000027 5 C 2 S 0.042601 -0.183659 -0.422080 -0.102754 -0.002967 6 C 2 X -0.016249 0.115640 0.201897 -0.003000 -0.000892 7 C 2 Y 0.017239 -0.086123 -0.170200 0.018069 0.000424 8 C 2 Z 0.000625 -0.003833 -0.007102 0.000410 0.000025 9 C 3 S -0.001846 -0.037402 -0.093181 -0.189318 -0.003298 10 C 3 X -0.011327 0.020251 0.015397 -0.078200 -0.001581 11 C 3 Y 0.022630 -0.037396 -0.104524 0.071309 0.000160 12 C 3 Z 0.000620 -0.001078 -0.002278 0.003116 0.000037 13 C 4 S -0.075546 0.017762 0.014369 -0.412673 -0.005363 14 C 4 X -0.027419 0.029197 -0.012514 0.038503 -0.000258 15 C 4 Y 0.044714 0.010558 -0.068840 0.187800 0.000152 16 C 4 Z 0.001143 -0.000255 -0.001235 0.002980 0.000005 17 C 5 S -0.096240 0.154959 -0.087946 -0.158187 -0.007587 18 C 5 X -0.044807 0.071139 -0.033464 0.089011 -0.000870 19 C 5 Y 0.092374 0.061878 -0.040528 0.028713 -0.003408 20 C 5 Z 0.001183 0.000299 -0.000513 -0.001041 -0.000057 21 C 6 S 0.033553 0.293987 -0.161932 -0.082356 -0.013326 22 C 6 X 0.014304 0.195726 -0.054405 0.032727 -0.005564 23 C 6 Y 0.033024 0.033093 -0.016287 0.028245 -0.001048 24 C 6 Z 0.000158 -0.002591 0.000346 -0.000295 0.000059 25 C 7 S 0.030010 0.024024 -0.151910 -0.069834 -0.005201 26 C 7 X 0.002057 0.106609 0.062187 0.008564 -0.002296 27 C 7 Y -0.003764 -0.026252 0.026221 0.035739 0.002035 28 C 7 Z -0.000168 -0.002589 -0.000731 0.000547 0.000084 29 C 8 S -0.449296 0.124764 -0.105545 0.012350 -0.001957 30 C 8 X -0.041464 -0.004689 -0.008047 0.063410 -0.000615 31 C 8 Y 0.279396 0.066702 0.000557 -0.044989 -0.005566 32 C 8 Z 0.002711 0.000908 -0.000112 -0.000924 -0.000077 33 C 9 S -0.192555 0.122487 -0.082958 0.063468 -0.010805 34 C 9 X 0.004143 -0.079521 0.033910 0.036789 -0.004030 35 C 9 Y 0.138715 0.076216 -0.016135 -0.037072 -0.002197 36 C 9 Z 0.000698 0.000642 -0.000214 -0.000164 -0.000045 37 C 10 S 0.006744 0.245083 -0.109309 0.015024 -0.015930 38 C 10 X -0.019531 -0.185499 0.080015 0.012497 -0.002467 39 C 10 Y 0.052719 0.043592 -0.010622 -0.011561 -0.003332 40 C 10 Z 0.000424 0.001394 -0.000576 -0.000117 -0.000064 41 O 11 S 0.101763 0.676220 -0.286993 -0.011755 -0.023535 42 O 11 X -0.003537 -0.034318 0.019062 0.013269 0.001675 43 O 11 Y -0.017778 -0.203748 0.089244 0.009296 0.006898 44 O 11 Z 0.000204 0.000895 -0.000480 -0.000163 -0.000056 45 C 12 S 0.012075 0.035894 -0.014170 0.012809 -0.052738 46 C 12 X -0.007235 -0.051513 0.022077 -0.000094 -0.032747 47 C 12 Y 0.006580 -0.010875 0.006181 -0.004976 -0.009571 48 C 12 Z 0.000044 0.000106 -0.000042 -0.000014 -0.000097 49 O 13 S -0.112178 -0.010184 0.121247 -0.712471 -0.005517 50 O 13 X 0.002575 0.007132 -0.024553 0.134644 0.001116 51 O 13 Y -0.042968 0.003367 0.026164 -0.199685 -0.001883 52 O 13 Z -0.001210 -0.000061 0.001145 -0.007678 -0.000068 53 C 14 S -0.001032 -0.012451 0.005751 0.011045 -0.124757 54 C 14 X -0.000362 -0.009001 0.004327 -0.003248 -0.064547 55 C 14 Y 0.003882 -0.003421 0.002394 -0.000056 -0.044427 56 C 14 Z 0.000013 0.000017 -0.000005 -0.000010 -0.000196 57 C 15 S 0.000376 -0.017942 0.009269 0.006091 -0.337435 58 C 15 X -0.001454 0.000126 0.000063 -0.001543 -0.127404 59 C 15 Y 0.001472 0.001459 -0.000392 -0.001049 -0.010394 60 C 15 Z -0.000001 0.000008 -0.000003 -0.000005 -0.000338 61 C 16 S 0.001934 -0.012110 0.006807 0.003281 -0.346367 62 C 16 X -0.001628 -0.000641 0.000339 -0.000936 -0.152543 63 C 16 Y -0.000352 0.002749 -0.001347 -0.001516 -0.015015 64 C 16 Z -0.000003 0.000002 -0.000001 -0.000003 -0.000372 65 C 17 S 0.003913 -0.005841 0.003658 0.002505 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-0.0532 -0.0250 -0.0172 -0.0092 A A A A A 1 O 1 S -0.000033 -0.000024 -0.000023 0.000033 -0.000010 2 O 1 X 0.000225 0.001403 -0.002946 0.005177 -0.000184 3 O 1 Y 0.000616 -0.000896 0.001942 -0.004502 0.000604 4 O 1 Z -0.016782 0.056407 -0.103619 0.259188 -0.032186 5 C 2 S -0.000213 -0.000367 0.001203 0.000441 -0.000785 6 C 2 X -0.000130 -0.002187 0.004438 -0.008811 0.000447 7 C 2 Y -0.000321 0.001407 -0.002889 0.007779 -0.001266 8 C 2 Z 0.010294 -0.088543 0.176460 -0.451808 0.057490 9 C 3 S 0.000038 -0.000066 -0.000460 0.000064 0.000097 10 C 3 X -0.000536 -0.001941 -0.005046 -0.004116 0.000238 11 C 3 Y 0.000590 0.001690 0.003383 0.003047 0.000083 12 C 3 Z -0.023162 -0.077284 -0.207185 -0.188201 0.011205 13 C 4 S -0.000035 0.000073 -0.000371 -0.000435 -0.000450 14 C 4 X -0.000183 0.003544 0.003157 0.012239 -0.001609 15 C 4 Y 0.000153 -0.003310 -0.003866 -0.013786 0.001509 16 C 4 Z -0.007886 0.165357 0.187119 0.618138 -0.058909 17 C 5 S -0.000474 -0.000205 -0.000312 0.000551 -0.000047 18 C 5 X -0.000046 0.001288 0.001963 -0.002195 0.000061 19 C 5 Y -0.000485 -0.001777 -0.002692 0.001067 -0.000255 20 C 5 Z 0.014147 0.101901 0.207866 -0.159771 0.034381 21 C 6 S -0.000306 -0.000671 0.004762 0.000073 -0.001672 22 C 6 X -0.001974 -0.000425 -0.012777 0.000037 -0.002676 23 C 6 Y 0.000740 -0.002011 0.016556 -0.001090 -0.001050 24 C 6 Z -0.054782 0.040402 -0.765073 -0.010241 -0.008513 25 C 7 S 0.000221 0.000535 -0.003042 0.000211 0.000664 26 C 7 X 0.002390 0.000710 0.002995 0.003667 -0.000067 27 C 7 Y -0.002196 -0.000672 -0.005195 -0.004299 -0.000022 28 C 7 Z 0.079808 0.014136 0.280668 0.152128 -0.014706 29 C 8 S 0.000284 0.000687 0.000452 -0.001321 0.000810 30 C 8 X 0.000235 -0.001182 -0.000809 0.000319 -0.000202 31 C 8 Y -0.000149 0.005140 -0.001942 0.000774 0.000798 32 C 8 Z 0.032839 -0.435007 0.185520 -0.147471 -0.033890 33 C 9 S -0.000166 0.000150 -0.001124 0.000680 0.000021 34 C 9 X -0.000531 0.001472 -0.000951 -0.001120 0.000850 35 C 9 Y -0.001451 0.002568 0.001599 -0.001470 -0.000003 36 C 9 Z 0.231135 -0.491718 -0.200575 0.178053 -0.031152 37 C 10 S 0.000102 -0.001143 0.006051 -0.000486 -0.001486 38 C 10 X 0.001130 0.002470 -0.009051 0.000351 0.002554 39 C 10 Y -0.001867 -0.002331 0.005131 -0.000148 -0.001769 40 C 10 Z 0.324790 0.336060 0.010468 -0.016951 0.045286 41 O 11 S 0.000278 0.000972 -0.004984 0.000258 0.001696 42 O 11 X -0.001201 -0.001221 0.001402 0.000376 -0.000108 43 O 11 Y 0.000107 -0.001228 0.005379 -0.000148 -0.003049 44 O 11 Z -0.130705 -0.117489 0.265136 0.010990 -0.005310 45 C 12 S 0.000239 0.000172 -0.001773 0.000293 0.000430 46 C 12 X 0.000090 -0.000641 0.001610 0.000133 -0.000185 47 C 12 Y 0.000040 -0.000374 0.001759 -0.000115 -0.000451 48 C 12 Z -0.277935 0.280978 0.008160 -0.245980 -0.062063 49 O 13 S -0.000001 0.000123 0.000275 0.000073 0.000204 50 O 13 X 0.000193 -0.001798 -0.001847 -0.005526 0.000344 51 O 13 Y -0.000161 0.001701 0.001722 0.004564 -0.000064 52 O 13 Z 0.008480 -0.074224 -0.077278 -0.238810 0.021949 53 C 14 S -0.000243 -0.000503 0.001552 -0.000068 -0.000523 54 C 14 X 0.000748 0.000989 -0.001529 -0.000257 -0.000490 55 C 14 Y -0.000089 -0.000089 0.000546 -0.000075 -0.000384 56 C 14 Z -0.108814 -0.176123 -0.008140 0.120649 0.403165 57 C 15 S 0.000154 0.000199 -0.000809 0.000056 0.000249 58 C 15 X -0.000731 0.000216 0.000088 -0.000227 0.001402 59 C 15 Y -0.000203 -0.000080 0.000636 -0.000111 0.000057 60 C 15 Z 0.241742 -0.085203 -0.003176 0.067872 -0.546071 61 C 16 S -0.000072 -0.000016 -0.000015 0.000010 0.000030 62 C 16 X -0.001119 -0.000447 0.000017 0.000367 0.000186 63 C 16 Y -0.000305 -0.000098 -0.000100 0.000099 0.000054 64 C 16 Z 0.501974 0.200877 0.010296 -0.171694 -0.075461 65 C 17 S 0.000010 -0.000071 -0.000017 0.000055 -0.000009 66 C 17 X -0.000449 0.000332 -0.000057 -0.000379 -0.001246 67 C 17 Y -0.000129 0.000151 0.000012 -0.000159 -0.000459 68 C 17 Z 0.174599 -0.090486 -0.007307 0.134580 0.582315 69 C 18 S 0.000145 0.000341 -0.000673 -0.000049 0.000306 70 C 18 X 0.000946 0.000359 0.000270 -0.000213 0.000764 71 C 18 Y 0.000002 -0.000209 0.000469 -0.000011 0.000072 72 C 18 Z -0.371048 -0.175335 -0.005744 0.078726 -0.372871 73 O 19 S 0.000049 -0.000041 -0.000022 -0.000107 0.000014 74 O 19 X -0.000227 0.000729 0.000427 -0.000020 0.000031 75 O 19 Y 0.000901 -0.004490 0.000957 -0.000706 -0.000595 76 O 19 Z -0.087731 0.347855 -0.121044 0.095654 0.022829 77 O 20 S -0.000060 -0.000233 0.001083 0.000009 -0.000354 78 O 20 X 0.000919 -0.000598 -0.002477 0.000534 0.000609 79 O 20 Y 0.000511 -0.000706 0.000464 0.000190 -0.000225 80 O 20 Z -0.226244 0.238250 0.077304 -0.069487 0.008121 81 O 21 S -0.000042 -0.000028 0.000024 0.000022 -0.000006 82 O 21 X 0.000729 0.000146 0.000026 -0.000123 -0.000032 83 O 21 Y 0.000335 0.000084 -0.000012 -0.000074 -0.000001 84 O 21 Z -0.377621 -0.068348 -0.003330 0.053593 0.022463 85 O 22 S -0.000042 -0.000049 0.000191 -0.000000 -0.000010 86 O 22 X 0.000782 0.000120 -0.000760 0.000096 -0.000269 87 O 22 Y 0.000252 -0.000018 -0.000080 0.000033 -0.000200 88 O 22 Z -0.207647 0.033140 0.001188 -0.023494 0.190693 89 H 23 S -0.000042 -0.000058 -0.000132 -0.000392 -0.000085 90 H 24 S 0.000218 0.000275 0.000898 0.000787 0.000157 91 H 25 S -0.000004 -0.000169 -0.000595 -0.000560 -0.000266 92 H 26 S -0.000014 -0.000037 0.000237 -0.000018 -0.000073 93 H 27 S 0.000030 0.000057 -0.000025 -0.000019 0.000027 94 H 28 S -0.000068 0.000031 0.000077 -0.000035 -0.000004 95 H 29 S -0.000051 0.000633 -0.001185 -0.000128 0.000407 96 H 30 S 0.000071 0.000050 -0.000063 -0.000033 0.000004 97 H 31 S 0.000062 0.000028 -0.000124 -0.000004 -0.000086 61 62 63 64 65 -0.0019 0.0003 0.0312 0.0436 0.0472 A A A A A 1 O 1 S -0.000364 0.000108 0.000182 0.007057 -0.000494 2 O 1 X -0.071065 0.008287 0.003936 -0.012809 -0.003005 3 O 1 Y -0.004122 -0.002377 -0.004291 0.039967 -0.000068 4 O 1 Z 0.013080 0.145521 0.225521 -0.018117 -0.195024 5 C 2 S 0.112918 -0.008147 0.001887 0.132496 -0.010719 6 C 2 X 0.100212 -0.012563 -0.007212 0.026629 0.006842 7 C 2 Y 0.043225 0.001373 0.008296 -0.092365 0.000727 8 C 2 Z -0.022688 -0.267422 -0.456001 0.038056 0.415567 9 C 3 S -0.022031 0.001983 -0.000268 -0.053662 0.006286 10 C 3 X -0.007903 0.001246 0.006562 -0.004672 -0.004951 11 C 3 Y -0.030936 0.001612 -0.006156 -0.070131 0.010543 12 C 3 Z 0.001693 0.005934 0.266810 -0.028578 -0.298138 13 C 4 S 0.087254 -0.007306 0.001671 0.282566 -0.027802 14 C 4 X 0.077748 -0.002896 -0.003373 0.066584 0.000432 15 C 4 Y -0.019692 -0.003214 0.002355 -0.369200 0.024489 16 C 4 Z 0.009338 0.176172 -0.228804 0.023066 0.371997 17 C 5 S -0.019964 0.002888 0.000043 -0.057328 0.011051 18 C 5 X 0.053163 -0.005943 0.002548 0.231619 -0.020999 19 C 5 Y 0.002584 0.001222 -0.001804 -0.172940 0.013704 20 C 5 Z -0.015758 -0.194583 -0.032018 -0.026247 -0.282421 21 C 6 S 0.255726 -0.019438 0.002766 0.153988 -0.012463 22 C 6 X 0.357849 -0.024795 0.004692 0.156919 -0.002760 23 C 6 Y 0.204131 -0.016957 0.000293 -0.143159 0.007672 24 C 6 Z 0.012351 0.063399 -0.002538 0.016584 0.305619 25 C 7 S -0.112603 0.008799 -0.000718 0.014708 0.000193 26 C 7 X -0.050398 0.005561 0.003872 0.112120 -0.011827 27 C 7 Y 0.077082 -0.007676 -0.002913 -0.026389 0.006813 28 C 7 Z 0.003970 0.055294 0.116863 -0.020919 -0.202929 29 C 8 S -0.076570 0.003704 -0.001688 -0.133536 0.003193 30 C 8 X -0.006512 0.002509 0.003414 0.150084 -0.009347 31 C 8 Y -0.029895 -0.003334 -0.006202 -0.129058 0.001913 32 C 8 Z 0.018636 0.365767 0.386176 0.024157 0.348839 33 C 9 S -0.051042 0.005558 0.001190 0.186689 -0.011358 34 C 9 X -0.126635 0.009266 0.002080 0.166275 -0.016614 35 C 9 Y 0.045488 -0.004483 0.000705 -0.100271 0.006199 36 C 9 Z 0.011131 0.060642 -0.443718 -0.020452 -0.272202 37 C 10 S 0.253076 -0.019564 0.001950 -0.103949 0.008721 38 C 10 X -0.397395 0.029901 -0.000931 0.151117 -0.013498 39 C 10 Y 0.242898 -0.017252 0.000039 -0.007485 -0.000035 40 C 10 Z -0.017120 -0.238070 0.278039 0.012104 0.164855 41 O 11 S -0.263595 0.019965 -0.002029 0.007990 -0.001821 42 O 11 X -0.003270 0.000787 0.001277 0.202458 -0.017022 43 O 11 Y 0.484015 -0.036548 0.004000 0.002238 0.003122 44 O 11 Z -0.001673 0.033245 -0.060669 -0.010786 -0.123216 45 C 12 S -0.072655 0.005492 -0.001225 -0.021660 0.002129 46 C 12 X 0.049289 -0.004679 0.001460 0.032705 -0.003469 47 C 12 Y 0.076540 -0.006037 0.001082 0.017031 -0.001766 48 C 12 Z 0.039245 0.485426 -0.133899 -0.002342 -0.016619 49 O 13 S -0.030677 0.002170 -0.001562 -0.209150 0.019204 50 O 13 X 0.025335 -0.003293 0.003141 0.198200 -0.021424 51 O 13 Y -0.049976 0.004636 -0.003649 -0.313441 0.030468 52 O 13 Z -0.005780 -0.062269 0.078821 -0.022282 -0.118043 53 C 14 S 0.078386 -0.005919 0.000136 -0.032500 0.002645 54 C 14 X -0.072003 0.005494 -0.000222 0.005977 -0.000667 55 C 14 Y 0.022996 -0.001533 0.000485 0.025308 -0.001910 56 C 14 Z -0.005604 -0.089088 -0.019597 -0.002647 -0.048431 57 C 15 S -0.042442 0.003249 -0.000424 0.005637 -0.000590 58 C 15 X -0.003561 0.001173 -0.000679 -0.009223 -0.000041 59 C 15 Y 0.031568 -0.002165 0.000279 0.004901 -0.000443 60 C 15 Z -0.028751 -0.322673 0.160256 0.007760 0.116175 61 C 16 S -0.002614 0.000150 -0.000149 -0.012935 0.000872 62 C 16 X 0.000012 -0.000813 0.000336 -0.007100 0.000520 63 C 16 Y -0.009562 0.000537 0.000027 0.002935 -0.000474 64 C 16 Z 0.028278 0.358381 -0.177242 -0.008161 -0.118240 65 C 17 S 0.005975 -0.000444 -0.000071 -0.001241 0.000297 66 C 17 X -0.011428 0.001293 -0.000291 0.003933 -0.000858 67 C 17 Y -0.005398 0.000546 -0.000065 0.001241 -0.000361 68 C 17 Z -0.010665 -0.179464 0.148755 0.007725 0.114572 69 C 18 S -0.047123 0.003461 -0.000147 -0.002313 -0.000130 70 C 18 X 0.019907 -0.001010 0.000255 0.003763 -0.000222 71 C 18 Y 0.021549 -0.001339 -0.000202 -0.004097 0.000226 72 C 18 Z -0.018803 -0.196896 -0.009299 -0.002672 -0.047851 73 O 19 S 0.003387 -0.000486 -0.000502 -0.030682 0.002013 74 O 19 X 0.017098 -0.002432 -0.001661 -0.057142 0.003065 75 O 19 Y 0.041300 -0.000067 0.001867 -0.009599 0.004590 76 O 19 Z -0.012029 -0.234408 -0.210614 -0.013973 -0.182718 77 O 20 S 0.072479 -0.005831 -0.000764 -0.113372 0.009375 78 O 20 X -0.139130 0.012047 0.001601 0.237196 -0.017595 79 O 20 Y 0.036858 -0.002969 -0.000830 -0.028180 0.001445 80 O 20 Z -0.005055 -0.033084 0.149980 0.006876 0.085979 81 O 21 S 0.003817 -0.000320 0.000087 0.003473 -0.000054 82 O 21 X -0.001031 0.000297 -0.000140 -0.004122 0.000112 83 O 21 Y -0.004964 0.000489 -0.000208 -0.009451 0.000345 84 O 21 Z -0.008523 -0.107303 0.048978 0.002159 0.031287 85 O 22 S 0.012658 -0.000958 0.000196 0.002592 0.000007 86 O 22 X -0.041040 0.002820 -0.000364 -0.003466 0.000029 87 O 22 Y -0.004351 0.000203 0.000004 0.000159 -0.000031 88 O 22 Z 0.009579 0.107996 -0.049260 -0.002328 -0.034301 89 H 23 S 0.021452 -0.001860 0.000596 -0.019063 0.000691 90 H 24 S -0.035849 0.002944 0.000554 0.028313 -0.004329 91 H 25 S 0.050537 -0.003958 0.002362 0.287816 -0.027462 92 H 26 S 0.008225 -0.000532 0.000323 0.021491 -0.001652 93 H 27 S -0.001936 0.000110 0.000093 0.001146 -0.000055 94 H 28 S 0.005900 -0.000437 0.000174 0.004930 -0.000383 95 H 29 S -0.082747 0.006425 0.000667 0.136574 -0.012144 96 H 30 S -0.006651 0.000565 -0.000141 -0.003760 0.000014 97 H 31 S -0.010118 0.000751 -0.000175 -0.002075 -0.000100 66 0.0550 A 1 O 1 S -0.000667 2 O 1 X -0.004397 3 O 1 Y 0.008007 4 O 1 Z -0.000109 5 C 2 S 0.018261 6 C 2 X -0.000478 7 C 2 Y -0.011222 8 C 2 Z 0.000547 9 C 3 S -0.015664 10 C 3 X -0.010065 11 C 3 Y -0.002970 12 C 3 Z -0.000481 13 C 4 S 0.052625 14 C 4 X 0.012327 15 C 4 Y -0.045778 16 C 4 Z -0.000155 17 C 5 S -0.033437 18 C 5 X 0.005428 19 C 5 Y 0.022960 20 C 5 Z -0.000654 21 C 6 S 0.006629 22 C 6 X -0.002093 23 C 6 Y -0.004449 24 C 6 Z 0.000707 25 C 7 S -0.006757 26 C 7 X 0.003188 27 C 7 Y 0.004328 28 C 7 Z -0.000386 29 C 8 S 0.020990 30 C 8 X 0.004415 31 C 8 Y 0.021638 32 C 8 Z 0.001718 33 C 9 S -0.067418 34 C 9 X -0.054862 35 C 9 Y 0.042186 36 C 9 Z -0.000909 37 C 10 S 0.024777 38 C 10 X 0.003160 39 C 10 Y -0.007662 40 C 10 Z 0.000451 41 O 11 S 0.000211 42 O 11 X 0.002360 43 O 11 Y 0.013217 44 O 11 Z -0.000254 45 C 12 S 0.066225 46 C 12 X 0.112797 47 C 12 Y -0.042199 48 C 12 Z 0.000062 49 O 13 S -0.028980 50 O 13 X 0.030317 51 O 13 Y -0.043551 52 O 13 Z -0.002010 53 C 14 S -0.006498 54 C 14 X 0.088399 55 C 14 Y 0.000077 56 C 14 Z 0.000134 57 C 15 S 0.228015 58 C 15 X 0.430584 59 C 15 Y -0.137550 60 C 15 Z 0.001297 61 C 16 S 0.124253 62 C 16 X 0.292741 63 C 16 Y 0.255348 64 C 16 Z 0.000494 65 C 17 S -0.005490 66 C 17 X 0.076910 67 C 17 Y 0.006861 68 C 17 Z 0.000486 69 C 18 S 0.062017 70 C 18 X 0.077640 71 C 18 Y 0.046455 72 C 18 Z 0.000140 73 O 19 S 0.005292 74 O 19 X 0.007302 75 O 19 Y 0.002193 76 O 19 Z -0.000699 77 O 20 S 0.042728 78 O 20 X -0.076924 79 O 20 Y 0.002352 80 O 20 Z 0.000171 81 O 21 S -0.179392 82 O 21 X 0.106649 83 O 21 Y 0.313161 84 O 21 Z 0.000667 85 O 22 S -0.231413 86 O 22 X 0.382903 87 O 22 Y 0.080512 88 O 22 Z 0.001213 89 H 23 S -0.000609 90 H 24 S 0.002639 91 H 25 S 0.042441 92 H 26 S -0.048407 93 H 27 S -0.050805 94 H 28 S 0.011808 95 H 29 S -0.058813 96 H 30 S 0.230508 97 H 31 S 0.300787 **** BETA SET **** 1 2 3 4 5 -1.2097 -1.1999 -1.1804 -1.1725 -1.1623 A A A A A 1 O 1 S 0.015889 0.075156 0.205449 -0.627854 -0.004621 2 O 1 X 0.007945 0.027676 0.076201 -0.258710 -0.002362 3 O 1 Y -0.005645 -0.022555 -0.056389 0.201996 0.001838 4 O 1 Z -0.000258 -0.000948 -0.002487 0.008660 0.000079 5 C 2 S 0.017147 0.038917 0.106190 -0.498164 -0.006166 6 C 2 X -0.002220 -0.040664 -0.084839 0.197635 0.000183 7 C 2 Y 0.005695 0.024158 0.084706 -0.158311 -0.000316 8 C 2 Z 0.000138 0.001225 0.003245 -0.006786 -0.000010 9 C 3 S -0.006359 0.008016 -0.113279 -0.191730 -0.005404 10 C 3 X -0.008823 -0.012808 -0.072359 -0.018577 -0.001970 11 C 3 Y 0.016379 0.002110 0.112300 -0.083615 0.000189 12 C 3 Z 0.000451 0.000264 0.003748 -0.001108 0.000048 13 C 4 S -0.071069 -0.010448 -0.372113 -0.158280 -0.007996 14 C 4 X -0.024547 -0.032500 0.036277 0.014473 0.000905 15 C 4 Y 0.043176 -0.030282 0.210355 -0.001508 0.001470 16 C 4 Z 0.001066 -0.000109 0.003516 -0.000388 0.000014 17 C 5 S -0.084499 -0.171774 -0.114777 -0.105195 -0.007551 18 C 5 X -0.041400 -0.079753 0.075036 0.036251 -0.000103 19 C 5 Y 0.089472 -0.067207 0.040690 -0.016626 -0.005067 20 C 5 Z 0.001148 -0.000347 -0.000533 -0.001059 -0.000088 21 C 6 S 0.041833 -0.329869 -0.036814 -0.108431 -0.015549 22 C 6 X 0.020599 -0.205965 0.013957 0.038703 -0.006213 23 C 6 Y 0.032109 -0.036251 0.024122 0.009108 -0.001166 24 C 6 Z 0.000021 0.002622 0.000122 -0.000876 0.000062 25 C 7 S 0.024162 -0.065993 0.008533 -0.177663 -0.006514 26 C 7 X 0.009183 -0.078736 -0.030051 0.091963 -0.001949 27 C 7 Y -0.004332 0.031182 0.018019 0.038727 0.002424 28 C 7 Z -0.000320 0.002160 0.000981 -0.001056 0.000086 29 C 8 S -0.437596 -0.168128 0.020315 -0.031771 0.002912 30 C 8 X -0.046838 -0.000525 0.058588 0.022306 -0.003077 31 C 8 Y 0.275400 -0.051499 -0.034263 -0.010277 -0.012605 32 C 8 Z 0.002682 -0.000768 -0.000707 -0.000353 -0.000157 33 C 9 S -0.202664 -0.150150 0.072912 0.004392 -0.020831 34 C 9 X -0.008380 0.088786 0.036523 0.023552 -0.011095 35 C 9 Y 0.147664 -0.073460 -0.038708 -0.011485 -0.000453 36 C 9 Z 0.000724 -0.000675 -0.000137 -0.000090 -0.000068 37 C 10 S 0.009921 -0.263456 0.017034 -0.005153 -0.021723 38 C 10 X -0.025958 0.199612 0.008666 0.016812 -0.003855 39 C 10 Y 0.055783 -0.043222 -0.015252 -0.000299 -0.001245 40 C 10 Z 0.000464 -0.001459 -0.000092 -0.000118 -0.000061 41 O 11 S 0.119369 -0.731593 -0.003627 -0.038968 -0.026576 42 O 11 X -0.004313 0.037553 0.003948 0.019230 0.001481 43 O 11 Y -0.023410 0.221275 0.003104 0.018339 0.008295 44 O 11 Z 0.000196 -0.000851 -0.000021 -0.000304 -0.000056 45 C 12 S 0.011165 -0.038094 0.009692 0.009144 -0.059067 46 C 12 X -0.008547 0.056012 -0.000191 0.002053 -0.035413 47 C 12 Y 0.007414 0.012355 -0.005737 -0.000780 -0.006806 48 C 12 Z 0.000050 -0.000120 -0.000013 -0.000011 -0.000103 49 O 13 S -0.109454 0.048075 -0.717733 -0.156341 -0.011598 50 O 13 X 0.003163 -0.015068 0.134405 0.030269 0.002815 51 O 13 Y -0.040520 0.005149 -0.191188 -0.053901 -0.003044 52 O 13 Z -0.001159 0.000426 -0.007467 -0.001925 -0.000129 53 C 14 S -0.003066 0.013836 0.008995 0.008628 -0.145430 54 C 14 X 0.000058 0.009838 -0.002961 -0.001055 -0.076393 55 C 14 Y 0.004041 0.004072 -0.000985 0.001491 -0.043819 56 C 14 Z 0.000016 -0.000018 -0.000010 -0.000005 -0.000225 57 C 15 S -0.000717 0.020626 0.004217 0.007788 -0.376592 58 C 15 X -0.001167 0.000130 -0.001072 -0.000537 -0.154388 59 C 15 Y 0.001737 -0.001825 -0.001244 -0.000523 0.027125 60 C 15 Z 0.000000 -0.000007 -0.000004 -0.000002 -0.000388 61 C 16 S 0.001419 0.013223 0.001522 0.005352 -0.292304 62 C 16 X -0.001434 0.000409 -0.000576 -0.000416 -0.117733 63 C 16 Y -0.000078 -0.003331 -0.001127 -0.001447 0.018916 64 C 16 Z -0.000003 -0.000002 -0.000002 -0.000002 -0.000273 65 C 17 S 0.003559 0.006772 0.000939 0.003823 -0.089939 66 C 17 X -0.001475 0.003764 0.000121 0.000266 -0.052955 67 C 17 Y -0.001881 -0.001816 -0.000882 -0.002001 0.036228 68 C 17 Z -0.000002 -0.000001 -0.000001 -0.000001 -0.000096 69 C 18 S 0.010831 -0.013190 0.001771 0.005008 -0.046402 70 C 18 X -0.001702 0.014058 0.000475 0.001365 -0.031013 71 C 18 Y -0.004485 0.012910 -0.001676 -0.001949 0.011560 72 C 18 Z 0.000007 -0.000010 -0.000001 -0.000000 -0.000070 73 O 19 S -0.616416 -0.055260 0.062517 -0.008484 0.018790 74 O 19 X -0.013097 0.001387 0.019260 0.006533 -0.001607 75 O 19 Y -0.309207 -0.058380 0.023348 -0.010768 0.006337 76 O 19 Z -0.003588 -0.000686 0.000162 -0.000181 0.000062 77 O 20 S -0.306101 0.042712 0.150930 0.046393 -0.037640 78 O 20 X 0.125530 0.011552 -0.050547 -0.011762 0.007598 79 O 20 Y 0.021413 -0.011287 -0.003080 -0.000579 -0.004060 80 O 20 Z 0.000341 -0.000105 -0.000111 -0.000037 -0.000018 81 O 21 S -0.000588 0.007720 -0.000307 0.002799 -0.404648 82 O 21 X -0.000251 -0.002075 -0.000090 -0.000731 0.039831 83 O 21 Y 0.000089 -0.003989 -0.000146 -0.001474 0.151333 84 O 21 Z -0.000000 -0.000009 -0.000000 -0.000003 0.000245 85 O 22 S -0.003200 0.017025 0.003229 0.006577 -0.610943 86 O 22 X 0.000983 -0.007988 -0.001460 -0.002820 0.195329 87 O 22 Y 0.000648 -0.000656 -0.000577 -0.000411 0.033859 88 O 22 Z 0.000004 -0.000026 -0.000005 -0.000009 0.000644 89 H 23 S -0.002995 0.008122 -0.043124 -0.071083 -0.001806 90 H 24 S 0.009367 -0.023021 0.010383 -0.062991 -0.002157 91 H 25 S -0.032523 0.018981 -0.255728 -0.059128 -0.004459 92 H 26 S -0.006922 0.004348 0.006910 0.004068 -0.056179 93 H 27 S 0.000900 0.001798 0.000092 0.000898 -0.026253 94 H 28 S 0.005432 -0.013280 0.000467 0.001265 -0.008603 95 H 29 S -0.135928 0.006769 0.055156 0.014780 -0.010931 96 H 30 S -0.000258 0.003379 0.000021 0.001265 -0.164544 97 H 31 S -0.001454 0.006571 0.001591 0.002638 -0.219663 6 7 8 9 10 -1.1512 -1.1360 -1.1230 -1.1124 -1.0531 A A A A A 1 O 1 S 0.013037 -0.005976 0.184145 0.172510 -0.049808 2 O 1 X 0.005122 -0.001095 0.026686 0.021299 0.005387 3 O 1 Y -0.004865 0.001020 -0.024401 -0.017910 0.007356 4 O 1 Z -0.000187 0.000039 -0.000948 -0.000729 0.000018 5 C 2 S 0.011846 0.001283 -0.069908 -0.082011 0.039233 6 C 2 X -0.004749 0.004538 -0.144846 -0.134757 0.059163 7 C 2 Y 0.000229 -0.002844 0.099153 0.101922 -0.003044 8 C 2 Z 0.000093 -0.000141 0.004654 0.004494 -0.001237 9 C 3 S 0.023642 0.003350 -0.154124 -0.170915 0.012116 10 C 3 X 0.004124 0.002577 -0.091703 -0.095399 -0.005119 11 C 3 Y -0.012066 0.000743 -0.014666 -0.015216 0.012781 12 C 3 Z -0.000365 -0.000038 0.001630 0.001688 0.000269 13 C 4 S 0.035602 0.004071 -0.173126 -0.192455 -0.056030 14 C 4 X -0.031150 0.002530 -0.037995 -0.041173 -0.062920 15 C 4 Y -0.037472 0.005461 -0.150701 -0.156755 -0.014086 16 C 4 Z -0.000284 0.000072 -0.002511 -0.002645 0.000634 17 C 5 S -0.028379 0.009984 -0.265669 -0.270561 -0.200488 18 C 5 X -0.012960 -0.000852 0.057222 0.062187 -0.078141 19 C 5 Y 0.036194 0.001815 -0.090372 -0.059247 0.065095 20 C 5 Z 0.000609 0.000061 -0.002774 -0.002500 0.001162 21 C 6 S 0.010180 0.010775 -0.291669 -0.210902 0.152043 22 C 6 X 0.010456 -0.002649 0.118160 0.139967 0.018085 23 C 6 Y 0.000803 -0.001253 0.056045 0.088877 0.207932 24 C 6 Z -0.000056 0.000036 -0.001734 -0.001824 0.002319 25 C 7 S 0.002956 0.006690 -0.211660 -0.177215 0.183905 26 C 7 X -0.001425 0.002133 -0.045849 -0.016762 0.065661 27 C 7 Y -0.001370 -0.003116 0.100197 0.092879 -0.015090 28 C 7 Z 0.000021 -0.000111 0.003047 0.002217 -0.001947 29 C 8 S -0.123951 0.005547 -0.038587 -0.073579 -0.221191 30 C 8 X 0.086655 -0.005290 0.033678 0.053125 -0.003559 31 C 8 Y 0.185091 -0.003938 -0.088181 -0.048242 -0.191097 32 C 8 Z 0.002069 -0.000026 -0.001611 -0.001130 -0.002317 33 C 9 S 0.298275 -0.011725 -0.011393 -0.021069 -0.348969 34 C 9 X 0.206923 -0.008766 0.005076 0.021930 0.106525 35 C 9 Y -0.084429 0.003793 0.071966 -0.027393 -0.180805 36 C 9 Z 0.000427 -0.000002 0.000065 -0.000211 -0.000856 37 C 10 S 0.141733 -0.012134 0.192109 -0.034760 -0.394398 38 C 10 X 0.035426 -0.003455 0.024447 -0.098110 -0.050915 39 C 10 Y -0.065889 -0.003792 0.099303 0.010199 0.120622 40 C 10 Z -0.000185 -0.000005 0.000435 0.000291 0.001052 41 O 11 S 0.026488 -0.003232 0.163873 0.206056 0.268290 42 O 11 X 0.016384 -0.007790 0.155281 0.030974 -0.230086 43 O 11 Y -0.022554 -0.000340 -0.003866 -0.013649 0.062765 44 O 11 Z -0.000058 0.000069 -0.001538 -0.000528 0.003176 45 C 12 S 0.093490 -0.026944 0.320091 -0.272707 -0.151994 46 C 12 X -0.006134 0.001920 0.018742 -0.091995 0.098182 47 C 12 Y -0.033733 -0.015589 0.035211 -0.048468 0.116039 48 C 12 Z -0.000035 -0.000009 0.000212 -0.000209 0.000330 49 O 13 S 0.134499 -0.009287 0.184635 0.202087 0.053370 50 O 13 X -0.041415 0.002746 -0.045715 -0.054427 -0.035713 51 O 13 Y 0.019525 0.000180 -0.024667 -0.033115 -0.027076 52 O 13 Z 0.001292 -0.000057 0.000561 0.000545 0.000142 53 C 14 S 0.067614 0.046683 0.225088 -0.259338 -0.017935 54 C 14 X -0.030391 0.053688 -0.044381 0.028562 0.079032 55 C 14 Y -0.001449 -0.019248 0.084356 -0.100378 0.044940 56 C 14 Z -0.000078 0.000124 -0.000015 -0.000005 0.000221 57 C 15 S 0.005967 0.088391 0.149289 -0.190847 0.098813 58 C 15 X -0.032316 0.115087 -0.122885 0.154106 -0.034924 59 C 15 Y -0.007192 -0.173735 0.025147 -0.040917 0.048668 60 C 15 Z -0.000085 0.000202 -0.000276 0.000349 -0.000053 61 C 16 S -0.015209 -0.289732 0.119371 -0.169494 0.131712 62 C 16 X -0.030283 -0.138775 -0.127678 0.152677 -0.084283 63 C 16 Y -0.014858 -0.136668 -0.065646 0.077353 -0.032046 64 C 16 Z -0.000079 -0.000406 -0.000325 0.000390 -0.000204 65 C 17 S 0.011931 -0.120787 0.196662 -0.247021 0.166022 66 C 17 X -0.008376 -0.069260 -0.021194 0.010557 0.015055 67 C 17 Y -0.010560 0.015817 -0.088703 0.102607 -0.039004 68 C 17 Z -0.000027 -0.000144 -0.000107 0.000102 0.000009 69 C 18 S 0.032536 -0.044145 0.260153 -0.258992 0.063813 70 C 18 X 0.004519 -0.025290 0.056947 -0.092478 0.064968 71 C 18 Y -0.018926 -0.002181 -0.066071 0.041936 0.062292 72 C 18 Z -0.000002 -0.000062 0.000133 -0.000185 0.000214 73 O 19 S -0.347670 0.009945 0.102953 0.016253 0.156447 74 O 19 X 0.040072 -0.002120 0.002756 0.015564 0.011225 75 O 19 Y -0.131868 0.004191 0.016878 -0.015734 -0.033891 76 O 19 Z -0.001377 0.000047 0.000004 -0.000329 -0.000412 77 O 20 S 0.698761 -0.028643 -0.108869 0.066500 0.225877 78 O 20 X -0.198344 0.010924 0.031591 -0.015658 0.032687 79 O 20 Y 0.005746 0.002307 0.025422 -0.023140 -0.129865 80 O 20 Z -0.000235 0.000032 0.000101 -0.000142 -0.000427 81 O 21 S -0.071284 -0.628930 -0.166755 0.187098 -0.110118 82 O 21 X 0.002724 0.060608 -0.026689 0.040595 -0.045148 83 O 21 Y 0.020877 0.181986 0.028620 -0.026942 0.006874 84 O 21 Z 0.000029 0.000341 -0.000018 0.000048 -0.000080 85 O 22 S -0.038907 0.496739 -0.096665 0.143859 -0.047350 86 O 22 X 0.006630 -0.109256 -0.012630 0.015848 -0.020280 87 O 22 Y -0.001655 -0.115596 0.014428 -0.026202 0.024388 88 O 22 Z 0.000023 -0.000444 -0.000003 -0.000004 -0.000025 89 H 23 S 0.011643 0.000280 -0.027923 -0.033532 0.005429 90 H 24 S 0.000888 0.001714 -0.052627 -0.039190 0.079530 91 H 25 S 0.054452 -0.003664 0.068616 0.077400 0.032877 92 H 26 S 0.043058 0.033493 0.061571 -0.069620 -0.026512 93 H 27 S 0.001051 -0.046836 0.049934 -0.065094 0.054425 94 H 28 S 0.010027 -0.011592 0.085341 -0.070600 0.014650 95 H 29 S 0.221841 -0.010067 -0.041576 0.028634 0.101749 96 H 30 S -0.026503 -0.215488 -0.061561 0.070406 -0.045016 97 H 31 S -0.009894 0.204230 -0.027807 0.045202 -0.022274 11 12 13 14 15 -1.0126 -0.9817 -0.9636 -0.9431 -0.8776 A A A A A 1 O 1 S -0.169571 0.053539 0.054450 -0.200047 0.043990 2 O 1 X -0.000896 -0.028541 -0.028765 0.029357 0.031625 3 O 1 Y -0.026389 -0.028911 -0.024822 -0.035364 0.067631 4 O 1 Z -0.000473 -0.000005 0.000067 -0.001174 0.000664 5 C 2 S 0.161508 -0.040504 -0.044939 0.200409 -0.045708 6 C 2 X 0.081624 -0.114469 -0.105311 0.107833 0.092049 7 C 2 Y -0.162931 -0.079766 -0.067357 -0.120949 0.160803 8 C 2 Z -0.004569 0.000689 0.000720 -0.004180 0.001216 9 C 3 S 0.362760 0.186040 0.159965 0.233167 -0.278399 10 C 3 X 0.078092 0.047370 0.031496 -0.028730 0.075288 11 C 3 Y 0.001640 -0.059916 -0.057192 0.071634 -0.015115 12 C 3 Z -0.001727 -0.002142 -0.001786 0.001953 -0.001960 13 C 4 S 0.206069 0.240832 0.184787 -0.120677 0.084831 14 C 4 X -0.152371 -0.003749 -0.027970 -0.212907 0.200725 15 C 4 Y 0.126872 0.070539 0.049614 0.038938 -0.056899 16 C 4 Z 0.005605 0.001871 0.001774 0.004931 -0.005439 17 C 5 S -0.198384 0.123996 0.046221 -0.304858 0.102356 18 C 5 X -0.183475 -0.044245 -0.045506 0.050514 -0.164617 19 C 5 Y -0.026184 -0.116582 -0.078878 0.039983 -0.010203 20 C 5 Z 0.001793 -0.000830 -0.000585 0.000048 0.001772 21 C 6 S -0.178254 -0.230388 -0.144015 -0.091346 0.008277 22 C 6 X -0.054411 0.093480 0.114347 -0.028108 -0.148357 23 C 6 Y 0.069936 -0.134461 -0.056699 0.110792 -0.042622 24 C 6 Z 0.002119 -0.004672 -0.003980 0.003026 0.003137 25 C 7 S 0.032720 -0.324890 -0.259890 0.141936 0.168396 26 C 7 X -0.084784 -0.065491 -0.024848 -0.078761 -0.025497 27 C 7 Y -0.020696 0.026883 0.023081 -0.008644 0.001966 28 C 7 Z 0.001327 0.001883 0.000851 0.001610 0.000899 29 C 8 S -0.220867 0.064489 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-0.000168 -0.000330 -0.004737 0.301150 66 0.0566 A 1 O 1 S 0.000667 2 O 1 X -0.019600 3 O 1 Y -0.050439 4 O 1 Z -0.002667 5 C 2 S -0.036642 6 C 2 X 0.069699 7 C 2 Y 0.113569 8 C 2 Z 0.004323 9 C 3 S 0.048699 10 C 3 X 0.028429 11 C 3 Y 0.032940 12 C 3 Z -0.003147 13 C 4 S -0.146050 14 C 4 X 0.091013 15 C 4 Y 0.326244 16 C 4 Z 0.007269 17 C 5 S 0.039534 18 C 5 X 0.031442 19 C 5 Y 0.001864 20 C 5 Z -0.001986 21 C 6 S 0.082004 22 C 6 X 0.218551 23 C 6 Y 0.148050 24 C 6 Z -0.000458 25 C 7 S -0.006510 26 C 7 X 0.015996 27 C 7 Y 0.014144 28 C 7 Z -0.001580 29 C 8 S 0.068617 30 C 8 X 0.109141 31 C 8 Y 0.012912 32 C 8 Z -0.000909 33 C 9 S 0.149747 34 C 9 X 0.380028 35 C 9 Y -0.121663 36 C 9 Z 0.000878 37 C 10 S 0.030177 38 C 10 X 0.078568 39 C 10 Y 0.099221 40 C 10 Z -0.000099 41 O 11 S -0.064332 42 O 11 X 0.172218 43 O 11 Y 0.059782 44 O 11 Z -0.002754 45 C 12 S -0.060470 46 C 12 X 0.152574 47 C 12 Y 0.066708 48 C 12 Z 0.000327 49 O 13 S 0.147118 50 O 13 X -0.147360 51 O 13 Y 0.237888 52 O 13 Z 0.008084 53 C 14 S -0.029658 54 C 14 X 0.022563 55 C 14 Y 0.057905 56 C 14 Z 0.000233 57 C 15 S 0.100700 58 C 15 X 0.188149 59 C 15 Y -0.037677 60 C 15 Z 0.000428 61 C 16 S 0.010087 62 C 16 X 0.096647 63 C 16 Y 0.103789 64 C 16 Z 0.000162 65 C 17 S -0.005623 66 C 17 X 0.052463 67 C 17 Y 0.006944 68 C 17 Z 0.000263 69 C 18 S 0.015409 70 C 18 X 0.042228 71 C 18 Y 0.024584 72 C 18 Z -0.000021 73 O 19 S -0.009825 74 O 19 X -0.079471 75 O 19 Y -0.042330 76 O 19 Z -0.000055 77 O 20 S -0.173365 78 O 20 X 0.310382 79 O 20 Y -0.029946 80 O 20 Z 0.000326 81 O 21 S -0.061379 82 O 21 X 0.029188 83 O 21 Y 0.098646 84 O 21 Z 0.000215 85 O 22 S -0.097725 86 O 22 X 0.159358 87 O 22 Y 0.035823 88 O 22 Z 0.000551 89 H 23 S 0.053158 90 H 24 S -0.043538 91 H 25 S -0.176665 92 H 26 S 0.023003 93 H 27 S -0.019300 94 H 28 S 0.017581 95 H 29 S 0.222518 96 H 30 S 0.079512 97 H 31 S 0.132416 ---------------------------------------------------------------- PROPERTY VALUES FOR THE UHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ------------- MOPAC CHARGES ------------- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 O -0.4263 6.4263 2 C 0.5715 3.4285 3 C -0.5684 4.5684 4 C 0.4319 3.5681 5 C -0.3160 4.3160 6 C 0.3073 3.6927 7 C -0.2965 4.2965 8 C 0.5207 3.4793 9 C -0.0611 4.0611 10 C 0.1870 3.8130 11 O -0.2852 6.2852 12 C -0.0098 4.0098 13 O -0.4101 6.4101 14 C -0.2213 4.2213 15 C 0.1214 3.8786 16 C 0.2175 3.7825 17 C -0.2093 4.2093 18 C -0.1114 4.1114 19 O -0.4431 6.4431 20 O -0.4170 6.4170 21 O -0.4322 6.4322 22 O -0.4767 6.4767 23 H 0.2130 0.7870 24 H 0.2062 0.7938 25 H 0.3331 0.6669 26 H 0.1932 0.8068 27 H 0.1835 0.8165 28 H 0.1672 0.8328 29 H 0.3519 0.6481 30 H 0.3421 0.6579 31 H 0.3367 0.6633 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (ANGS) CHARGE 0.000000 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.712389 -2.125420 0.001392 2.729412 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 22.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 30.1 SECONDS, CPU UTILIZATION IS 73.24% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -146.8781809765 -2.520868965E-04-2.181335066E-04 1.380544884E-06-1.281801498E-04-1.833268947E-04 -2.306185261E-05-3.537095522E-05-1.662135637E-04 4.056607980E-06 5.524887609E-05 -7.519763571E-05-7.458073315E-05-4.293617008E-08 7.292133626E-05-1.273264573E-04 -8.537790132E-05 5.277398767E-05-1.156838513E-04-1.971240093E-04-8.023233351E-05 3.709301364E-06 5.180786262E-05 2.047742579E-04-3.696283904E-05 1.156606863E-05 2.142665687E-04 1.161267610E-06-9.658049579E-05 2.303021952E-04-7.235846495E-05 -1.242760236E-04 1.848096618E-04-1.503891790E-04-9.478068973E-05 1.849128011E-04 -2.126526652E-05 2.040953812E-04-9.614879640E-05-6.833100802E-05-1.517292681E-04 1.610712958E-05 4.538535005E-06-2.104945293E-05-6.651558645E-05 9.207717884E-06 1.432248671E-04-5.665691195E-05-1.293470229E-05 2.178211066E-04 1.027278377E-04 1.560104573E-05 4.931009520E-05 2.019619215E-04 2.974516969E-06 1.557812513E-04 4.136353505E-05 6.429870023E-05 5.276135532E-06 2.411779173E-04 7.542790841E-05 2.588612993E-04-1.736561816E-04 5.394921935E-06-3.888166451E-05-2.681606928E-04 8.447070120E-06-1.714496661E-05-2.782251740E-04 1.238301441E-04-2.762298664E-04 4.869646727E-05 2.233711694E-04 1.995222896E-04-2.009302905E-04 4.310380960E-05 -2.395092467E-04 3.509035630E-05 6.025046059E-06 3.447327816E-04 1.042562210E-04 8.012709241E-06 1.334428322E-04 3.339733088E-04-3.880012666E-06-1.521117719E-05 2.310868127E-04 1.112633193E-04 1.901992478E-04-3.239647045E-04-5.710214609E-06 -2.473143950E-04-3.138400435E-04 6.802455414E-07 1.712388504E+00-2.125420262E+00 1.392220327E-03 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 22.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 30.1 SECONDS, CPU UTILIZATION IS 73.25% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue May 11 00:43:23 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 15.457 + 6.597 = 22.54 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node chemcompute-node-0.novalocal were: -rw-r--r--. 1 chemcomp chemcomp 1896 May 11 00:42 /scratch/253872/282429.F05 -rw-rw-r--. 1 chemcomp chemcomp 78643200 May 11 00:43 /scratch/253872/282429.F10 Tue May 11 00:43:26 UTC 2021 0.123u 0.082s 0:33.68 0.5% 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' 253872