Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: E:\WinGAMESS/gamess.06.exe dempsey ****************************************************** * GAMESS VERSION = 22 FEB 2006 (R2) * * 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) * ******************* WINDOWS 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, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI UNIVERSITY OF SOUTHERN DENMARK: 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: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, PIOTR PIECUCH 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 AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN EXECUTION OF GAMESS BEGUN Tue Jul 11 18:33:08 2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $contrl icharg=1 scftyp=mcscf ispher=1 icut=10 inttyp=hondo nprint=-5 $end INPUT CARD> $system mwords=30 timlim=100000 $end INPUT CARD> $guess guess=moread norb=540 $end INPUT CARD> $trans dirtrf=.t. $end INPUT CARD> $mcscf maxit=100 cistep=aldet $end INPUT CARD> $det group=c1 ncore=88 nact=12 nels=12 nstate=3 wstate(1)=1,1 $end INPUT CARD> $DATA INPUT CARD> ret_trans_gas cc-pVDZ INPUT CARD>C1 INPUT CARD>C5 6.0 6.3623688095 -2.3183238118 0.6696052299 INPUT CARD> S 8 INPUT CARD> 1 6665.0000000000 0.00069200 INPUT CARD> 2 1000.0000000000 0.00532900 INPUT CARD> 3 228.0000000000 0.02707700 INPUT CARD> 4 64.7100000000 0.10171800 INPUT CARD> 5 21.0600000000 0.27474000 INPUT CARD> 6 7.4950000000 0.44856400 INPUT CARD> 7 2.7970000000 0.28507400 INPUT CARD> 8 0.5215000000 0.01520400 INPUT CARD> S 8 INPUT CARD> 1 6665.0000000000 -0.00014600 INPUT CARD> 2 1000.0000000000 -0.00115400 INPUT CARD> 3 228.0000000000 -0.00572500 INPUT CARD> 4 64.7100000000 -0.02331200 INPUT CARD> 5 21.0600000000 -0.06395500 INPUT CARD> 6 7.4950000000 -0.14998100 INPUT CARD> 7 2.7970000000 -0.12726200 INPUT CARD> 8 0.5215000000 0.54452900 INPUT CARD> S 1 INPUT CARD> 1 0.1596000000 1.00000000 INPUT CARD> P 3 INPUT CARD> 1 9.4390000000 0.03810900 INPUT CARD> 2 2.0020000000 0.20948000 INPUT CARD> 3 0.5456000000 0.50855700 INPUT CARD> P 1 INPUT CARD> 1 0.1517000000 1.00000000 INPUT CARD> D 1 INPUT CARD> 1 0.5500000000 1.00000000 INPUT CARD> INPUT CARD>C6 6.0 6.3018810411 -2.8672623706 -0.5812893183 INPUT CARD> S 8 INPUT CARD> 1 6665.0000000000 0.00069200 INPUT CARD> 2 1000.0000000000 0.00532900 INPUT CARD> 3 228.0000000000 0.02707700 INPUT CARD> 4 64.7100000000 0.10171800 INPUT CARD> 5 21.0600000000 0.27474000 INPUT CARD> 6 7.4950000000 0.44856400 INPUT CARD> 7 2.7970000000 0.28507400 INPUT CARD> 8 0.5215000000 0.01520400 INPUT CARD> S 8 ..... DONE SETTING UP THE RUN ..... 30000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- ret_trans_gas cc-pVDZ THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 *** WARNING! ATOM 1 SHELL 1 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 1 SHELL 2 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 1 SHELL 4 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 2 SHELL 7 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 2 SHELL 8 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 2 SHELL 10 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 3 SHELL 13 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 3 SHELL 14 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 3 SHELL 16 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 4 SHELL 19 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 4 SHELL 20 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 4 SHELL 22 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 5 SHELL 25 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 5 SHELL 26 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 5 SHELL 28 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 6 SHELL 31 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 6 SHELL 32 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 6 SHELL 34 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 7 SHELL 37 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 7 SHELL 38 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 7 SHELL 40 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 8 SHELL 43 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 8 SHELL 44 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 8 SHELL 46 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 9 SHELL 49 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 9 SHELL 50 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 9 SHELL 52 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 10 SHELL 55 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 10 SHELL 56 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 10 SHELL 58 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 11 SHELL 61 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 11 SHELL 62 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 11 SHELL 64 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 12 SHELL 67 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 12 SHELL 68 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 12 SHELL 70 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 13 SHELL 73 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 13 SHELL 74 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 13 SHELL 76 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 14 SHELL 79 TYPE S HAS NORMALIZATION 0.99945345 *** WARNING! ATOM 14 SHELL 80 TYPE S HAS NORMALIZATION 1.99339932 *** WARNING! ATOM 14 SHELL 82 TYPE P HAS NORMALIZATION 1.47563007 *** WARNING! ATOM 15 SHELL 85 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 16 SHELL 88 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 17 SHELL 91 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 18 SHELL 94 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 19 SHELL 97 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 20 SHELL 100 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 21 SHELL 103 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 22 SHELL 106 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 23 SHELL 109 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 24 SHELL 112 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 25 SHELL 115 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 26 SHELL 118 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 27 SHELL 121 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 28 SHELL 124 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 29 SHELL 127 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 29 SHELL 128 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 29 SHELL 130 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 30 SHELL 133 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 30 SHELL 134 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 30 SHELL 136 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 31 SHELL 139 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 31 SHELL 140 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 31 SHELL 142 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 32 SHELL 145 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 32 SHELL 146 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 32 SHELL 148 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 33 SHELL 151 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 33 SHELL 152 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 33 SHELL 154 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 34 SHELL 157 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 34 SHELL 158 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 34 SHELL 160 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 35 SHELL 163 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 35 SHELL 164 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 35 SHELL 166 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 36 SHELL 169 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 36 SHELL 170 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 36 SHELL 172 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 37 SHELL 175 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 38 SHELL 178 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 39 SHELL 181 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 40 SHELL 184 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 41 SHELL 187 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 42 SHELL 190 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 43 SHELL 193 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 44 SHELL 196 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 45 SHELL 199 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 46 SHELL 202 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 47 SHELL 205 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 48 SHELL 208 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 49 SHELL 211 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 50 SHELL 214 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 51 SHELL 217 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 52 SHELL 220 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 52 SHELL 221 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 52 SHELL 223 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 53 SHELL 226 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 54 SHELL 229 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 55 SHELL 232 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 55 SHELL 233 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 55 SHELL 235 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 56 SHELL 238 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 57 SHELL 241 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 58 SHELL 244 TYPE S HAS NORMALIZATION 0.99939879 *** WARNING! ATOM 58 SHELL 245 TYPE S HAS NORMALIZATION 2.00869625 *** WARNING! ATOM 58 SHELL 247 TYPE P HAS NORMALIZATION 1.49516523 *** WARNING! ATOM 59 SHELL 250 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 60 SHELL 253 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 61 SHELL 256 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 62 SHELL 259 TYPE S HAS NORMALIZATION 1.70173870 *** WARNING! ATOM 63 SHELL 262 TYPE S HAS NORMALIZATION 1.70173870 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C5 6.0 12.0231336828 -4.3809967551 1.2653704045 C6 6.0 11.9088283749 -5.4183402153 -1.0984775312 C7 6.0 10.2533407613 -4.4741702101 -3.0677176453 C8 6.0 7.8387899092 -3.5854652486 -2.8663803952 C9 6.0 6.3497390363 -2.6942186614 -4.9472202430 C10 6.0 3.8791731185 -1.9730483920 -4.4437204445 C11 6.0 2.1134535147 -1.0330076024 -6.1925576013 C12 6.0 -0.3313171009 -0.3657909282 -5.5507722519 C13 6.0 -2.1589479395 0.5946053141 -7.2406665311 C14 6.0 -4.5598080170 1.1534332590 -6.2738214834 C15 6.0 -6.5752190044 2.1120193669 -7.6577186612 C19 6.0 7.4880607019 -2.5704987171 -7.5345531561 C20 6.0 -1.5001938790 0.9680011345 -9.9721589962 NZ 7.0 -8.8334788627 2.6151399441 -6.7124555855 H53 1.0 11.0308837413 -4.6152638240 -4.9799566627 H55 1.0 6.8995101960 -3.6075254166 -1.0299827366 H57 1.0 3.2380717001 -2.1515262503 -2.4855645720 H59 1.0 2.7043038002 -0.8173446763 -8.1589388616 H61 1.0 -0.9091334871 -0.5996749676 -3.5795758240 H63 1.0 -4.8730697448 0.8020978997 -4.2602814836 H65 1.0 -6.3803972764 2.5129697220 -9.6744180483 H38 1.0 -9.1257942696 2.2824215484 -4.8432627580 H85 1.0 6.1742874468 -1.8675473288 -8.9700424401 H87 1.0 8.1257519969 -4.4564222961 -8.1388405696 H89 1.0 9.1596656467 -1.3340002430 -7.5396488483 H91 1.0 -3.0082914558 1.8585535964 -11.0733259603 H93 1.0 -1.0696445307 -0.8597088304 -10.8667480680 H95 1.0 0.1898989946 2.1626046156 -10.1588618186 C1 6.0 13.6557605745 -7.5869782706 -1.9451233920 C4 6.0 13.8107888495 -5.3514713466 3.2508293277 C18 6.0 10.4601459502 -2.1839878907 2.1376938488 C32 6.0 -10.9562738977 3.6435086787 -8.1439497008 C2 6.0 14.8216928216 -8.9027679065 0.3631991628 C3 6.0 15.8994947241 -7.0554049058 2.2665552015 C16 6.0 15.7494271745 -6.5443545048 -3.6657381127 C17 6.0 12.1395591708 -9.5873512569 -3.4017731954 H41 1.0 13.3495567265 -10.0539877564 1.2921757526 H43 1.0 16.2807745981 -10.2336201537 -0.2962055620 H45 1.0 16.8010745486 -8.0625508928 3.8457911403 H47 1.0 17.3896836888 -5.8987279115 1.3834906180 H49 1.0 12.6531932594 -6.3764413798 4.6640497902 H51 1.0 14.6014400188 -3.7281694399 4.2896942304 H67 1.0 16.9578830454 -5.1770484308 -2.6720604159 H69 1.0 14.9754329688 -5.5833294552 -5.3419381405 H71 1.0 16.9525802326 -8.0978730389 -4.3526799571 H73 1.0 10.5432132973 -10.2918519013 -2.2689163675 H75 1.0 13.3633054434 -11.2081741638 -3.8551151429 H77 1.0 11.3814123802 -8.8693462904 -5.2006389937 H79 1.0 11.5782854342 -0.9808018295 3.4126429840 H81 1.0 8.8213433064 -2.8399879901 3.2512730675 H83 1.0 9.7464691024 -1.0092147937 0.5867212142 C30 6.0 -13.2588808347 3.9688809761 -6.4653321261 H10 1.0 -10.3956316622 5.4773681761 -8.9610841105 H10 1.0 -11.3904847052 2.3582767473 -9.7264689750 C31 6.0 -15.5008343410 5.0934032398 -7.8794273920 H11 1.0 -13.7936775755 2.1167322479 -5.6635483769 H11 1.0 -12.7627776984 5.2014242195 -4.8540227205 C32 6.0 -17.8109778029 5.4317557594 -6.2046332370 H11 1.0 -14.9444505106 6.9325097783 -8.6924312570 H11 1.0 -15.9769482716 3.8672438498 -9.4988965853 H12 1.0 -19.3959420074 6.2476860505 -7.2705156324 H12 1.0 -17.4085743339 6.7028676996 -4.6062278127 H12 1.0 -18.4516497764 3.6139633972 -5.4191554394 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C5 C6 C7 C8 1 C5 0.0000000 1.3673805 * 2.4773466 * 3.1401651 2 C6 1.3673805 * 0.0000000 1.4501777 * 2.5406088 * 3 C7 2.4773466 * 1.4501777 * 0.0000000 1.3656863 * 4 C8 3.1401651 2.5406088 * 1.3656863 * 0.0000000 5 C9 4.5407266 3.8574493 2.4786102 * 1.4338152 * 6 C10 5.4151157 4.9510195 3.6958781 2.4114727 * 7 C11 6.7980533 6.2865313 4.9602849 3.7552191 8 C12 7.7631246 7.3928229 6.1502901 4.8593028 9 C13 9.1387045 8.7239541 7.4305776 6.1839548 10 C14 10.0747244 9.7745839 8.5553151 7.2517181 11 C15 11.4439336 11.1176345 9.8666574 8.5847802 12 C19 5.3256227 4.3981111 2.9569295 * 2.5348090 * 13 C20 9.7255556 9.1553698 7.7670912 6.6609683 14 NZ 12.3830860 12.1399404 10.9457742 9.6305076 15 H53 3.3486323 2.1483292 * 1.0949160 * 2.0979160 * 16 H55 2.9990124 * 2.8189312 * 2.1267143 * 1.0915798 * 17 H57 5.1907235 4.9578601 3.9226128 2.5580567 * 18 H59 7.2626143 6.6039656 5.1924361 4.1679760 19 H61 7.5769503 7.3644199 6.2585036 4.9059542 20 H63 9.7987708 9.6176849 8.5009901 7.1543716 21 H65 11.9023210 11.4838560 10.1672269 8.9449047 22 H38 12.1710042 12.0180394 10.9009867 9.5565554 23 H85 6.3785092 5.4854684 4.0394840 3.4690990 24 H87 5.3870779 4.2599151 2.9101495 * 2.8319513 * 25 H89 5.1581076 4.2902021 2.9489449 * 2.8326184 * 26 H91 10.8076490 10.2470805 8.8558417 7.7529519 27 H93 9.6276614 8.9279116 7.5228684 6.4982414 28 H95 9.3674425 8.8055888 7.4009930 6.3661172 29 C1 2.5516584 * 1.5402215 * 2.5115720 * 3.7678746 30 C4 1.5041652 * 2.5122489 * 3.8651365 4.6194417 31 C18 1.4996109 * 2.5396385 * 3.0113865 3.0799937 32 C32 13.8092062 13.5387565 12.3141785 11.0161082 33 C2 2.8542361 * 2.5247087 * 3.8252418 4.9490049 34 C3 2.5478115 * 2.8949838 * 4.3313827 5.3800041 35 C16 3.4652509 2.5161771 * 3.1239506 4.4893503 36 C17 3.7005313 2.5234077 * 2.8894257 * 3.9175524 37 H41 3.0830170 2.8634382 * 4.0897421 5.0063614 38 H43 3.9180287 3.4678062 4.6490112 5.8466511 39 H45 3.4717065 3.9377229 5.3847756 6.3813618 40 H47 2.9519042 * 3.1940007 4.5141645 5.6657108 41 H49 2.1120601 * 3.1162546 4.4007112 4.9549589 42 H51 2.1312368 * 3.3106045 4.5396498 5.2108029 43 H67 3.3671982 2.8015094 * 3.5734737 4.8996429 44 H69 3.8820914 2.7719112 * 2.8349516 * 4.1347515 45 H71 4.4171913 3.4784766 4.0874330 5.4387499 46 H73 3.7275854 2.7489700 * 3.1112531 3.8395991 47 H75 4.5713620 3.4795861 3.9472042 5.0091472 48 H77 4.1790386 2.8504603 * 2.6532565 * 3.5858675 49 H79 2.1410432 * 3.3531309 3.9583794 4.1056186 50 H81 2.1540816 * 3.1351595 3.5360292 3.3024574 51 H83 2.1826672 * 2.7474483 * 2.6783771 * 2.4933301 * 52 C30 14.6713329 14.4953678 13.3417062 12.0104854 53 H10 14.0443360 13.7792104 12.5242398 11.2476558 54 H10 14.1443433 13.7766700 12.5167645 11.2523776 55 C31 16.1460677 15.9436779 14.7598582 13.4414298 56 H11 14.5570702 14.3780098 13.2657615 11.9306042 57 H11 14.4302587 14.3520408 13.2458226 11.8986624 58 C32 17.0832094 16.9589898 15.8362301 14.4956398 59 H11 16.3480988 16.1491009 14.9362886 13.6323158 60 H11 16.4633455 16.1759164 14.9577293 13.6638703 61 H12 18.1237496 17.9778488 16.8316775 15.4988229 62 H12 16.9299769 16.8901084 15.8088082 14.4563851 63 H12 17.0434076 16.9172049 15.8304827 14.4876289 C9 C10 C11 C12 1 C5 4.5407266 5.4151157 6.7980533 7.7631246 2 C6 3.8574493 4.9510195 6.2865313 7.3928229 3 C7 2.4786102 * 3.6958781 4.9602849 6.1502901 4 C8 1.4338152 * 2.4114727 * 3.7552191 4.8593028 5 C9 0.0000000 1.3877460 * 2.4964944 * 3.7576191 6 C10 1.3877460 * 0.0000000 1.4060463 * 2.4558083 * 7 C11 2.4964944 * 1.4060463 * 0.0000000 1.3833679 * 8 C12 3.7576191 2.4558083 * 1.3833679 * 0.0000000 9 C13 4.9774743 3.7744347 2.4821217 * 1.4118562 * 10 C14 6.1617348 4.8598113 3.7162995 2.4082494 * 11 C15 7.4368001 6.1782861 4.9508745 3.7255385 12 C19 1.4972420 * 2.5342156 * 3.0422507 4.4254784 13 C20 5.2992633 4.3685495 2.9628194 * 2.5209026 * 14 NZ 8.5627919 7.2520484 6.1122745 4.8071380 15 H53 2.6776893 * 4.0445144 5.1257454 6.4264750 16 H55 2.1482985 * 2.5624179 * 3.9665942 4.8277454 17 H57 2.1191377 * 1.0944173 * 2.1336836 * 2.6630229 * 18 H59 2.7561444 * 2.1507535 * 1.0925005 * 2.1313055 * 19 H61 4.0629234 2.6753969 * 2.1267056 * 1.0940269 * 20 H63 6.2309930 4.8597042 3.9569160 2.5738285 * 21 H65 7.6961655 6.5400686 5.2075668 4.1628154 22 H38 8.6025064 7.2440835 6.2418999 4.8746511 23 H85 2.1752511 * 2.6861295 * 2.6406555 * 3.9695198 24 H87 2.1460094 * 3.2558161 3.8032908 5.1565161 25 H89 2.1473494 * 3.2567735 3.7995648 5.1570166 26 H91 6.3903415 5.4500122 4.0444965 3.4543765 27 H93 5.1156276 4.3310371 2.9939557 * 2.8520975 * 28 H95 4.9836465 4.2127698 2.8811536 * 2.7950850 * 29 C1 4.9167838 6.1105850 7.3747657 8.5455915 30 C4 6.0320699 6.8845295 8.2770890 9.2010573 31 C18 4.3428590 4.9264302 6.2699157 7.0774173 32 C32 9.8983584 8.6197094 7.4178403 6.1641486 33 C2 6.2281406 7.3108135 8.6372754 9.7211567 34 C3 6.7406534 7.7655076 9.1331883 10.1693053 35 C16 5.4178003 6.7437413 7.8969761 9.1704805 36 C17 4.8333817 5.9704994 7.1289440 8.2859446 37 H41 6.3079551 7.2535948 8.5924003 9.5816657 38 H43 7.0422335 8.1849651 9.4681512 10.5960542 39 H45 7.7658714 8.7398165 10.1225001 11.1134071 40 H47 6.9446759 8.0584720 9.3835370 10.4869428 41 H49 6.3868167 7.0863291 8.4916762 9.3031109 42 H51 6.5771477 7.3766623 8.7449051 9.6293918 43 H67 5.8896623 7.1870190 8.3657561 9.6181022 44 H69 4.8182848 6.1931354 7.2336710 8.5583344 45 H71 6.3052796 7.6398927 8.7514007 10.0397857 46 H73 4.8059833 5.7566531 6.9437656 7.9825590 47 H75 5.8657632 7.0120033 8.1217386 9.2866493 48 H77 4.2173189 5.4073382 6.4439617 7.6615853 49 H79 5.2960256 5.8445544 7.1359635 7.8944961 50 H81 4.5319751 4.8612227 6.2039550 6.8460249 51 H83 3.5498889 4.1214545 5.4023299 6.2533571 52 C30 10.9885479 9.6581203 8.5557007 7.2315068 53 H10 10.0862541 8.8498521 7.6048302 6.4173114 54 H10 10.0833536 8.8521447 7.6014923 6.4194713 55 C31 12.3729342 11.0663035 9.9090694 8.6199009 56 H11 10.9657938 9.6209014 8.5856873 7.2443339 57 H11 10.9430754 9.5925099 8.5648620 7.2174143 58 C32 13.5054575 12.1641101 11.0846691 9.7514836 59 H11 12.5242182 11.2465955 10.0497841 8.8021582 60 H11 12.5477680 11.2744485 10.0711618 8.8277812 61 H12 14.4746709 13.1477091 12.0301973 10.7170546 62 H12 13.5212705 12.1649335 11.1437967 9.7932226 63 H12 13.5445062 12.1921316 11.1644607 9.8176603 C13 C14 C15 C19 1 C5 9.1387045 10.0747244 11.4439336 5.3256227 2 C6 8.7239541 9.7745839 11.1176345 4.3981111 3 C7 7.4305776 8.5553151 9.8666574 2.9569295 * 4 C8 6.1839548 7.2517181 8.5847802 2.5348090 * 5 C9 4.9774743 6.1617348 7.4368001 1.4972420 * 6 C10 3.7744347 4.8598113 6.1782861 2.5342156 * 7 C11 2.4821217 * 3.7162995 4.9508745 3.0422507 8 C12 1.4118562 * 2.4082494 * 3.7255385 4.4254784 9 C13 0.0000000 1.4011917 * 2.4809288 * 5.3749674 10 C14 1.4011917 * 0.0000000 1.3896259 * 6.7063327 11 C15 2.4809288 * 1.3896259 * 0.0000000 7.8439168 12 C19 5.3749674 6.7063327 7.8439168 0.0000000 13 C20 1.4999569 * 2.5418870 * 3.0131193 5.2719341 14 NZ 3.7008725 2.4013950 * 1.3225610 * 9.0728724 15 H53 7.5992728 8.8234911 10.0738671 2.5520734 * 16 H55 6.2228670 7.1287963 8.5032775 3.4994285 17 H57 4.0743230 4.9096863 6.2887473 3.4993876 18 H59 2.7234920 * 4.1059842 5.1562054 2.7162693 * 19 H61 2.1424770 * 2.5739876 * 3.9631476 5.0212999 20 H63 2.1359501 * 1.0942476 * 2.1269888 * 6.9982127 21 H65 2.7711868 * 2.1642600 * 1.0929519 * 7.8979558 22 H38 3.9998665 2.6015585 * 2.0119618 * 9.2691261 23 H85 4.6883954 6.0709509 7.1018083 1.0948689 * 24 H87 6.0819631 7.4060659 8.5244271 1.1009585 * 25 H89 6.0779393 7.4087386 8.5241173 1.1002838 * 26 H91 2.1823816 * 2.6951513 * 2.6168117 * 6.3128168 27 H93 2.1462740 * 3.2331369 3.7208495 4.9433382 28 H95 2.1489788 * 3.2907713 3.8168722 4.8080180 29 C1 9.8302575 10.9341307 12.2513029 5.1427566 30 C4 10.5896262 11.4785314 12.8568231 6.7775021 31 C18 8.4488870 9.2793458 10.6443506 5.3584271 32 C32 4.9501322 3.7647021 2.4693659 * 10.3044104 33 C2 11.0541192 12.0766063 13.4236790 6.6148063 34 C3 11.5333605 12.5103828 13.8766141 7.2350032 35 C16 10.3758524 11.5758424 12.8455916 5.2654981 36 C17 9.5083691 10.6163294 11.8945023 4.9627835 37 H41 10.9312657 11.8752368 13.2305851 6.8644486 38 H43 11.8976578 12.9591906 14.2878164 7.2639852 39 H45 12.4928242 13.4251364 14.8009251 8.3066856 40 H47 11.8172337 12.8552783 14.2016041 7.2682597 41 H49 10.7113278 11.5042629 12.8929536 7.2936235 42 H51 11.0056936 11.8631500 13.2325992 7.3277808 43 H67 10.8402237 12.0212802 13.3011435 5.7996347 44 H69 9.6907231 10.9461439 12.1712129 4.4256892 45 H71 11.2149397 12.4335293 13.6843489 6.0394245 46 H73 9.2352900 10.2493187 11.5445076 5.2031925 47 H75 10.4732709 11.5924544 12.8474832 5.8608907 48 H77 8.8083687 9.9807141 11.2139170 4.1085706 49 H79 9.2369324 10.0239723 11.3701484 6.2411107 50 H81 8.2396147 8.9449748 10.3234684 5.7528240 51 H83 7.5873609 8.4736738 9.8163506 4.5365373 52 C30 6.1529319 4.8395072 3.7246356 11.5251635 53 H10 5.1481133 4.0981227 2.7810712 * 10.4051589 54 H10 5.1444908 4.1000333 2.7763986 * 10.3899044 55 C31 7.4584550 6.2120854 4.9811411 12.8247024 56 H11 6.2651347 4.9234739 3.9629293 11.5741502 57 H11 6.2469829 4.8985573 3.9490600 11.5656949 58 C32 8.6865284 7.3687306 6.2473040 14.0590566 59 H11 7.5904335 6.4178576 5.1401554 12.9065605 60 H11 7.6088788 6.4402625 5.1540686 12.9178856 61 H12 9.5994588 8.3176107 7.1316251 14.9728147 62 H12 8.8041203 7.4587320 6.4322593 14.1441155 63 H12 8.8213476 7.4793533 6.4446014 14.1557739 C20 NZ H53 H55 1 C5 9.7255556 12.3830860 3.3486323 2.9990124 * 2 C6 9.1553698 12.1399404 2.1483292 * 2.8189312 * 3 C7 7.7670912 10.9457742 1.0949160 * 2.1267143 * 4 C8 6.6609683 9.6305076 2.0979160 * 1.0915798 * 5 C9 5.2992633 8.5627919 2.6776893 * 2.1482985 * 6 C10 4.3685495 7.2520484 4.0445144 2.5624179 * 7 C11 2.9628194 * 6.1122745 5.1257454 3.9665942 8 C12 2.5209026 * 4.8071380 6.4264750 4.8277454 9 C13 1.4999569 * 3.7008725 7.5992728 6.2228670 10 C14 2.5418870 * 2.4013950 * 8.8234911 7.1287963 11 C15 3.0131193 1.3225610 * 10.0738671 8.5032775 12 C19 5.2719341 9.0728724 2.5520734 * 3.4994285 13 C20 0.0000000 4.3352441 7.7253143 6.9290500 14 NZ 4.3352441 0.0000000 11.2239629 9.4445762 15 H53 7.7253143 11.2239629 0.0000000 3.0713293 16 H55 6.9290500 9.4445762 3.0713293 0.0000000 17 H57 4.9706537 7.2230281 4.5219091 2.2228458 * 18 H59 2.6006802 * 6.4158174 5.1267977 4.6195349 19 H61 3.4970602 4.8194430 6.7072049 4.6290914 20 H63 3.5113357 2.6450987 * 8.8990163 6.8685749 21 H65 2.7133928 * 2.0358728 * 10.2611602 8.9888924 22 H38 4.9126081 1.0165207 * 11.2739399 9.2574711 23 H85 4.3618536 8.3741231 3.6300656 4.3184891 24 H87 5.9268858 9.7526244 2.2726033 * 3.8437417 25 H89 5.9128051 9.7580228 2.4145896 * 3.8398354 26 H91 1.0947718 * 3.8714089 8.7935487 8.0063538 27 H93 1.1006615 * 5.0093229 7.3929924 6.8552431 28 H95 1.0996641 * 5.1170059 7.2997217 6.7280411 29 C1 10.1420506 13.3093766 2.6422471 * 4.1774998 30 C4 11.2156786 13.7534867 4.6137371 4.3998939 31 C18 9.1600154 11.5161509 3.9916171 2.6320258 * 32 C32 5.2896061 1.4600859 * 12.5410908 10.8708908 33 C2 11.4802891 14.4174751 4.1432328 5.0961040 34 C3 12.0311952 14.8345482 4.7968566 5.3902036 35 C16 10.5006136 13.9756713 2.7857658 * 5.1276484 36 C17 9.7665578 12.9592228 2.8221315 * 4.3906350 37 H41 11.4586680 14.1664218 4.5612380 4.9796787 38 H43 12.2429160 15.3094612 4.7645001 6.0901768 39 H45 13.0420781 15.7212851 5.8705941 6.2983520 40 H47 12.2162057 15.2057639 4.8086776 5.8237922 41 H49 11.4536967 13.7173368 5.2583418 4.5272891 42 H51 11.6505206 14.1051329 5.2775247 4.9537673 43 H67 10.9956064 14.4169225 3.3789245 5.4567050 44 H69 9.6971663 13.3448966 2.1578269 * 4.9561423 45 H71 11.2787212 14.8288461 3.6504997 6.0859469 46 H73 9.6299776 12.5426359 3.3389036 4.0815915 47 H75 10.6705162 13.9199333 3.7482759 5.4874401 48 H77 8.9410065 12.3290445 2.2618096 * 4.2718923 49 H79 9.9563737 12.2065551 4.8483926 3.6863392 50 H81 9.1026804 11.1092827 4.6067855 2.5163314 * 51 H83 8.2301399 10.7362800 3.5750305 2.2118169 * 52 C30 6.6846175 2.4524307 * 13.6553012 11.7532839 53 H10 5.3046021 2.0960364 * 12.7091384 11.1574810 54 H10 5.2867716 2.0960052 * 12.6768318 11.1723289 55 C31 7.8027432 3.8143822 15.0289806 13.2230424 56 H11 6.9201626 2.6958030 * 13.6158644 11.6231838 57 H11 6.9191415 2.6765087 * 13.6207546 11.5795112 58 C32 9.1680784 4.9862622 16.1749621 14.1903774 59 H11 7.8125114 4.0957075 15.1704285 13.4598819 60 H11 7.8168992 4.1113079 15.1699229 13.5010429 61 H12 9.9765245 5.9180958 17.1394790 15.2226576 62 H12 9.3883632 5.1490327 16.1987245 14.1001332 63 H12 9.3931990 5.1626519 16.1995051 14.1409791 H57 H59 H61 H63 1 C5 5.1907235 7.2626143 7.5769503 9.7987708 2 C6 4.9578601 6.6039656 7.3644199 9.6176849 3 C7 3.9226128 5.1924361 6.2585036 8.5009901 4 C8 2.5580567 * 4.1679760 4.9059542 7.1543716 5 C9 2.1191377 * 2.7561444 * 4.0629234 6.2309930 6 C10 1.0944173 * 2.1507535 * 2.6753969 * 4.8597042 7 C11 2.1336836 * 1.0925005 * 2.1267056 * 3.9569160 8 C12 2.6630229 * 2.1313055 * 1.0940269 * 2.5738285 * 9 C13 4.0743230 2.7234920 * 2.1424770 * 2.1359501 * 10 C14 4.9096863 4.1059842 2.5739876 * 1.0942476 * 11 C15 6.2887473 5.1562054 3.9631476 2.1269888 * 12 C19 3.4993876 2.7162693 * 5.0212999 6.9982127 13 C20 4.9706537 2.6006802 * 3.4970602 3.5113357 14 NZ 7.2230281 6.4158174 4.8194430 2.6450987 * 15 H53 4.5219091 5.1267977 6.7072049 8.8990163 16 H55 2.2228458 * 4.6195349 4.6290914 6.8685749 17 H57 0.0000000 3.0970265 2.4136756 * 4.6634939 18 H59 3.0970265 0.0000000 3.0890028 4.5900968 19 H61 2.4136756 * 3.0890028 0.0000000 2.2538925 * 20 H63 4.6634939 4.5900968 2.2538925 * 0.0000000 21 H65 6.8169878 5.1826817 4.6365829 3.1087528 22 H38 7.0617671 6.7051890 4.6560652 2.4027731 * 23 H85 3.7698247 1.9659203 * 4.7578739 6.5102343 24 H87 4.1384738 3.4553042 5.7310299 7.6988401 25 H89 4.1423930 3.4425878 5.7386370 7.7092032 26 H91 6.0067431 3.6772233 4.3187362 3.7794916 27 H93 5.0332921 2.4580674 * 3.8595948 4.1287034 28 H95 4.9296652 2.3188606 * 3.8205375 4.1760730 29 C1 6.2246285 7.5650852 8.5920850 10.8326875 30 C4 6.5866778 8.7609625 8.9477929 11.1425401 31 C18 4.5377968 6.8597671 6.7862260 8.9328866 32 C32 8.6481098 7.6045334 6.2564585 4.1045147 33 C2 7.2533003 8.9309071 9.6412802 11.8734530 34 C3 7.6124736 9.4915782 10.0178673 12.2495033 35 C16 7.0446942 7.9051844 9.3599217 11.5889965 36 C17 6.1568451 7.2666593 8.3850522 10.5584751 37 H41 7.0791644 8.9798207 9.4132324 11.6027285 38 H43 8.2018314 9.6827779 10.5714511 12.7989381 39 H45 8.5159948 10.5215223 10.9026190 13.1131248 40 H47 8.0127856 9.6498892 10.4176535 12.6603201 41 H49 6.6434701 9.0783283 8.9376941 11.0792203 42 H51 7.0505015 9.2414291 9.3514885 11.5074084 43 H67 7.4353036 8.4050503 9.7719742 12.0073471 44 H69 6.6453748 7.1238877 8.8589738 11.0483633 45 H71 7.9716808 8.7034309 10.2592373 12.4730683 46 H73 5.7890378 7.2152140 7.9695634 10.1058037 47 H75 7.2251378 8.1997983 9.4116028 11.5571169 48 H77 5.7681469 6.4567970 7.8858566 10.0212996 49 H79 5.4409770 7.7172075 7.5761480 9.6522219 50 H81 4.2518398 6.9340838 6.4019880 8.4870725 51 H83 3.8562120 5.9427212 6.0582734 8.2066026 52 C30 9.5464423 8.8643037 7.1334105 4.8848704 53 H10 8.9493597 7.7026680 6.6069794 4.5661094 54 H10 8.9611395 7.6904728 6.6177312 4.5760095 55 C31 11.0080234 10.1298697 8.5951418 6.3603253 56 H11 9.4424870 8.9651305 7.0548137 4.8290045 57 H11 9.4024338 8.9551217 7.0160572 4.7905622 58 C32 12.0019468 11.3957230 9.5975514 7.3440137 59 H11 11.2460938 10.2039780 8.8526976 6.6655039 60 H11 11.2831388 10.2164111 8.8868819 6.6964308 61 H12 13.0240089 12.2869991 10.6135528 8.3608290 62 H12 11.9409113 11.5173968 9.5635183 7.3339774 63 H12 11.9773147 11.5297179 9.5966360 7.3635050 H65 H38 H85 H87 1 C5 11.9023210 12.1710042 6.3785092 5.3870779 2 C6 11.4838560 12.0180394 5.4854684 4.2599151 3 C7 10.1672269 10.9009867 4.0394840 2.9101495 * 4 C8 8.9449047 9.5565554 3.4690990 2.8319513 * 5 C9 7.6961655 8.6025064 2.1752511 * 2.1460094 * 6 C10 6.5400686 7.2440835 2.6861295 * 3.2558161 7 C11 5.2075668 6.2418999 2.6406555 * 3.8032908 8 C12 4.1628154 4.8746511 3.9695198 5.1565161 9 C13 2.7711868 * 3.9998665 4.6883954 6.0819631 10 C14 2.1642600 * 2.6015585 * 6.0709509 7.4060659 11 C15 1.0929519 * 2.0119618 * 7.1018083 8.5244271 12 C19 7.8979558 9.2691261 1.0948689 * 1.1009585 * 13 C20 2.7133928 * 4.9126081 4.3618536 5.9268858 14 NZ 2.0358728 * 1.0165207 * 8.3741231 9.7526244 15 H53 10.2611602 11.2739399 3.6300656 2.2726033 * 16 H55 8.9888924 9.2574711 4.3184891 3.8437417 17 H57 6.8169878 7.0617671 3.7698247 4.1384738 18 H59 5.1826817 6.7051890 1.9659203 * 3.4553042 19 H61 4.6365829 4.6560652 4.7578739 5.7310299 20 H63 3.1087528 2.4027731 * 6.5102343 7.6988401 21 H65 0.0000000 2.9430258 * 7.0463122 8.5549942 22 H38 2.9430258 * 0.0000000 8.6685800 9.9548452 23 H85 7.0463122 8.6685800 0.0000000 1.7710752 * 24 H87 8.5549942 9.9548452 1.7710752 * 0.0000000 25 H89 8.5466627 9.9663486 1.7743765 * 1.7691882 * 26 H91 1.9626913 * 4.6259049 5.3608394 6.9493093 27 H93 3.3884169 5.5766572 3.9982758 5.4207267 28 H95 3.4912160 5.6760789 3.8694518 5.5719567 29 C1 12.5583313 13.2273515 6.2171868 4.6957887 30 C4 13.3515882 13.4901542 7.8454625 6.7528768 31 C18 11.1654054 11.2540914 6.3025549 5.7048280 32 C32 2.6224510 * 2.1231649 * 9.5326886 10.9698408 33 C2 13.8053556 14.2553893 7.6936867 6.1913804 34 C3 14.3028126 14.6268421 8.3293684 7.0095124 35 C16 13.0468593 13.9814516 6.2990204 4.8061569 36 C17 12.1682307 12.9100233 5.9443699 4.2623211 37 H41 13.6714833 13.9503409 7.9167360 6.4282501 38 H43 14.6263207 15.1793714 8.3228614 6.7225786 39 H45 15.2639738 15.4708174 9.4001940 8.0583945 40 H47 14.5696898 15.0492487 8.3541515 7.0715084 41 H49 13.4591202 13.3839921 8.3367642 7.2576076 42 H51 13.7401333 13.8247975 8.3720362 7.4261004 43 H67 13.5209159 14.4021403 6.8364972 5.5098388 44 H69 12.3014298 13.4184563 5.4077239 3.9603787 45 H71 13.8533179 14.8553995 7.0264814 5.4355564 46 H73 11.8942932 12.4284515 6.1476075 4.5629800 47 H75 13.0905646 13.8875733 6.7992949 5.0582376 48 H77 11.4117623 12.3541659 5.0299054 3.2922418 49 H79 11.9034525 11.9207970 7.1648413 6.6397870 50 H81 10.9326094 10.7653479 6.6371802 6.0989003 51 H83 10.2852862 10.5369000 5.4180347 5.0381841 52 C30 4.0898057 2.5133223 * 10.8188667 12.1950833 53 H10 2.6679462 * 2.8387104 * 9.5912567 11.1303215 54 H10 2.6526308 * 2.8487376 * 9.5684699 10.9712646 55 C31 5.1049288 4.0217836 12.0607747 13.4860492 56 H11 4.4652277 2.5095199 * 10.9160303 12.1802168 57 H11 4.4651642 2.4678243 * 10.9159969 12.3014613 58 C32 6.5073073 4.9416216 13.3476532 14.7243622 59 H11 5.1261857 4.4367711 12.1078619 13.6179473 60 H11 5.1294354 4.4628470 12.1116264 13.5129255 61 H12 7.2775101 5.9656565 14.2247534 15.6333645 62 H12 6.7945717 4.9697879 13.4773692 14.8642388 63 H12 6.7981172 4.9943859 13.4820047 14.7685596 H89 H91 H93 H95 1 C5 5.1581076 10.8076490 9.6276614 9.3674425 2 C6 4.2902021 10.2470805 8.9279116 8.8055888 3 C7 2.9489449 * 8.8558417 7.5228684 7.4009930 4 C8 2.8326184 * 7.7529519 6.4982414 6.3661172 5 C9 2.1473494 * 6.3903415 5.1156276 4.9836465 6 C10 3.2567735 5.4500122 4.3310371 4.2127698 7 C11 3.7995648 4.0444965 2.9939557 * 2.8811536 * 8 C12 5.1570166 3.4543765 2.8520975 * 2.7950850 * 9 C13 6.0779393 2.1823816 * 2.1462740 * 2.1489788 * 10 C14 7.4087386 2.6951513 * 3.2331369 3.2907713 11 C15 8.5241173 2.6168117 * 3.7208495 3.8168722 12 C19 1.1002838 * 6.3128168 4.9433382 4.8080180 13 C20 5.9128051 1.0947718 * 1.1006615 * 1.0996641 * 14 NZ 9.7580228 3.8714089 5.0093229 5.1170059 15 H53 2.4145896 * 8.7935487 7.3929924 7.2997217 16 H55 3.8398354 8.0063538 6.8552431 6.7280411 17 H57 4.1423930 6.0067431 5.0332921 4.9296652 18 H59 3.4425878 3.6772233 2.4580674 * 2.3188606 * 19 H61 5.7386370 4.3187362 3.8595948 3.8205375 20 H63 7.7092032 3.7794916 4.1287034 4.1760730 21 H65 8.5466627 1.9626913 * 3.3884169 3.4912160 22 H38 9.9663486 4.6259049 5.5766572 5.6760789 23 H85 1.7743765 * 5.3608394 3.9982758 3.8694518 24 H87 1.7691882 * 6.9493093 5.4207267 5.5719567 25 H89 0.0000000 6.9145964 5.6977753 5.2796732 26 H91 6.9145964 0.0000000 1.7701732 * 1.7675719 * 27 H93 5.6977753 1.7701732 * 0.0000000 1.7726989 * 28 H95 5.2796732 1.7675719 * 1.7726989 * 0.0000000 29 C1 5.0372927 11.2284477 9.7817537 9.8126257 30 C4 6.5713383 12.2975071 11.1115784 10.8682469 31 C18 5.1866036 10.2101317 9.2235654 8.7845993 32 C32 10.9705961 4.5809067 5.9267389 6.0449119 33 C2 6.5198374 12.5729272 11.1421297 11.1911371 34 C3 6.9867712 13.1222671 11.8188157 11.6677774 35 C16 4.8953882 11.5614419 10.1382809 10.0414184 36 C17 5.1338262 10.8361087 9.2625771 9.5620746 37 H41 6.9319088 12.5493520 11.1037422 11.2697111 38 H43 7.1464579 13.3289136 11.8403764 11.9488018 39 H45 8.0826133 14.1342773 12.8286181 12.7070352 40 H47 6.8628465 13.2972575 12.0230056 11.7620709 41 H49 7.2278950 12.5311390 11.3490484 11.2001677 42 H51 7.0059213 12.7149798 11.6362299 11.2399354 43 H67 5.2725451 12.0523425 10.7252634 10.4649801 44 H69 3.9850202 10.7364935 9.3213431 9.1932918 45 H71 5.7150228 12.3280573 10.8400599 10.8446047 46 H73 5.5484918 10.6992425 9.1311294 9.5333575 47 H75 6.0043709 11.7242456 10.1038740 10.4778911 48 H77 4.3375935 9.9934653 8.3885511 8.7199979 49 H79 5.9382829 10.9818427 10.0944746 9.5216928 50 H81 5.7684315 10.1404872 9.1819750 8.8446952 51 H83 4.3149112 9.2698913 8.3367274 7.7926812 52 C30 12.2040015 6.0511985 7.3184510 7.4419421 53 H10 10.9837730 4.4942753 6.0512555 5.9039627 54 H10 11.1092414 4.5003378 5.7526072 6.1332200 55 C31 13.4869335 7.0348511 8.4108037 8.5324726 56 H11 12.3229381 6.3865557 7.4430526 7.7727899 57 H11 12.1885257 6.3722372 7.6615576 7.5793918 58 C32 14.7314177 8.4600774 9.7803363 9.9050170 59 H11 13.4984031 6.9780319 8.4991297 8.4328832 60 H11 13.6230098 6.9943486 8.3072874 8.6096390 61 H12 15.6351696 9.2003966 10.5742953 10.6971790 62 H12 14.7702801 8.7379789 10.0870027 10.0564842 63 H12 14.8863832 8.7522210 9.9257645 10.2074794 C1 C4 C18 C32 1 C5 2.5516584 * 1.5041652 * 1.4996109 * 13.8092062 2 C6 1.5402215 * 2.5122489 * 2.5396385 * 13.5387565 3 C7 2.5115720 * 3.8651365 3.0113865 12.3141785 4 C8 3.7678746 4.6194417 3.0799937 11.0161082 5 C9 4.9167838 6.0320699 4.3428590 9.8983584 6 C10 6.1105850 6.8845295 4.9264302 8.6197094 7 C11 7.3747657 8.2770890 6.2699157 7.4178403 8 C12 8.5455915 9.2010573 7.0774173 6.1641486 9 C13 9.8302575 10.5896262 8.4488870 4.9501322 10 C14 10.9341307 11.4785314 9.2793458 3.7647021 11 C15 12.2513029 12.8568231 10.6443506 2.4693659 * 12 C19 5.1427566 6.7775021 5.3584271 10.3044104 13 C20 10.1420506 11.2156786 9.1600154 5.2896061 14 NZ 13.3093766 13.7534867 11.5161509 1.4600859 * 15 H53 2.6422471 * 4.6137371 3.9916171 12.5410908 16 H55 4.1774998 4.3998939 2.6320258 * 10.8708908 17 H57 6.2246285 6.5866778 4.5377968 8.6481098 18 H59 7.5650852 8.7609625 6.8597671 7.6045334 19 H61 8.5920850 8.9477929 6.7862260 6.2564585 20 H63 10.8326875 11.1425401 8.9328866 4.1045147 21 H65 12.5583313 13.3515882 11.1654054 2.6224510 * 22 H38 13.2273515 13.4901542 11.2540914 2.1231649 * 23 H85 6.2171868 7.8454625 6.3025549 9.5326886 24 H87 4.6957887 6.7528768 5.7048280 10.9698408 25 H89 5.0372927 6.5713383 5.1866036 10.9705961 26 H91 11.2284477 12.2975071 10.2101317 4.5809067 27 H93 9.7817537 11.1115784 9.2235654 5.9267389 28 H95 9.8126257 10.8682469 8.7845993 6.0449119 29 C1 0.0000000 2.9943882 * 3.9626033 14.6869475 30 C4 2.9943882 * 0.0000000 2.5100428 * 15.1917015 31 C18 3.9626033 2.5100428 * 0.0000000 12.9441444 32 C32 14.6869475 15.1917015 12.9441444 0.0000000 33 C2 1.5354398 * 2.4804837 * 4.3416382 15.8248260 34 C3 2.5408858 * 1.5185522 * 3.8645820 16.2594192 35 C16 1.5365306 * 3.8532024 4.7528577 15.3099804 36 C17 1.5357256 * 4.2661273 4.9730250 14.3069937 37 H41 2.1599251 * 2.7067155 * 4.4589423 15.5854628 38 H43 2.1569632 * 3.4505304 5.4121191 16.7007083 39 H45 3.4963306 2.1590004 * 4.6640446 17.1575562 40 H47 2.7937373 * 2.1557029 * 4.1797168 16.6107694 41 H49 3.5949683 1.1084695 * 2.8383144 * 15.1704254 42 H51 3.9122510 1.1023511 * 2.6013742 * 15.5377640 43 H67 2.1972146 * 3.5504303 4.5617637 15.7597475 44 H69 2.2006709 * 4.5903132 4.9609692 14.6405207 45 H71 2.1771231 * 4.5897373 5.7787196 16.1476069 46 H73 2.1888458 * 4.2844408 4.8834366 13.9097966 47 H75 2.1719911 * 4.8786485 5.9347655 15.2492001 48 H77 2.2083569 * 5.0119715 5.2757108 13.6380676 49 H79 4.6333429 2.5985247 * 1.1003055 * 13.6230560 50 H81 4.5184438 2.9559235 * 1.1044563 * 12.5565741 51 H83 4.2650429 3.4486510 1.0966798 * 12.1420065 52 C30 15.6833719 15.9986638 13.7429490 1.5176987 * 53 H10 14.9521401 15.4493059 13.1428146 1.1030609 * 54 H10 14.8431326 15.5451586 13.3751116 1.1030176 * 55 C31 17.1155513 17.4880814 15.2204076 2.5281825 * 56 H11 15.5316934 15.8510164 13.6728949 2.1517610 * 57 H11 15.6079849 15.7265092 13.4157923 2.1504514 * 58 C32 18.1607779 18.3741123 16.1103875 3.8866886 59 H11 17.3446977 17.7128317 15.3898324 2.7509030 * 60 H11 17.2803406 17.8266731 15.6169844 2.7544227 * 61 H12 19.1688773 19.4282736 17.1554132 4.6966568 62 H12 18.1491140 18.1908409 15.8852122 4.2170923 63 H12 18.0883884 18.3038165 16.1083340 4.2203681 C2 C3 C16 C17 1 C5 2.8542361 * 2.5478115 * 3.4652509 3.7005313 2 C6 2.5247087 * 2.8949838 * 2.5161771 * 2.5234077 * 3 C7 3.8252418 4.3313827 3.1239506 2.8894257 * 4 C8 4.9490049 5.3800041 4.4893503 3.9175524 5 C9 6.2281406 6.7406534 5.4178003 4.8333817 6 C10 7.3108135 7.7655076 6.7437413 5.9704994 7 C11 8.6372754 9.1331883 7.8969761 7.1289440 8 C12 9.7211567 10.1693053 9.1704805 8.2859446 9 C13 11.0541192 11.5333605 10.3758524 9.5083691 10 C14 12.0766063 12.5103828 11.5758424 10.6163294 11 C15 13.4236790 13.8766141 12.8455916 11.8945023 12 C19 6.6148063 7.2350032 5.2654981 4.9627835 13 C20 11.4802891 12.0311952 10.5006136 9.7665578 14 NZ 14.4174751 14.8345482 13.9756713 12.9592228 15 H53 4.1432328 4.7968566 2.7857658 * 2.8221315 * 16 H55 5.0961040 5.3902036 5.1276484 4.3906350 17 H57 7.2533003 7.6124736 7.0446942 6.1568451 18 H59 8.9309071 9.4915782 7.9051844 7.2666593 19 H61 9.6412802 10.0178673 9.3599217 8.3850522 20 H63 11.8734530 12.2495033 11.5889965 10.5584751 21 H65 13.8053556 14.3028126 13.0468593 12.1682307 22 H38 14.2553893 14.6268421 13.9814516 12.9100233 23 H85 7.6936867 8.3293684 6.2990204 5.9443699 24 H87 6.1913804 7.0095124 4.8061569 4.2623211 25 H89 6.5198374 6.9867712 4.8953882 5.1338262 26 H91 12.5729272 13.1222671 11.5614419 10.8361087 27 H93 11.1421297 11.8188157 10.1382809 9.2625771 28 H95 11.1911371 11.6677774 10.0414184 9.5620746 29 C1 1.5354398 * 2.5408858 * 1.5365306 * 1.5357256 * 30 C4 2.4804837 * 1.5185522 * 3.8532024 4.2661273 31 C18 4.3416382 3.8645820 4.7528577 4.9730250 32 C32 15.8248260 16.2594192 15.3099804 14.3069937 33 C2 0.0000000 1.5150716 * 2.5187470 * 2.4728783 * 34 C3 1.5150716 * 0.0000000 3.1518624 3.8407412 35 C16 2.5187470 * 3.1518624 0.0000000 2.5023233 * 36 C17 2.4728783 * 3.8407412 2.5023233 * 0.0000000 37 H41 1.1043828 * 2.1458185 * 3.4562127 2.5769900 * 38 H43 1.1017696 * 2.1698958 * 2.6589122 * 2.7604535 * 39 H45 2.1659040 * 1.1000239 * 4.0933136 4.6308884 40 H47 2.1599138 * 1.1022100 * 2.8300836 * 4.2356829 41 H49 2.8781616 * 2.1655860 * 4.7034370 4.6020554 42 H51 3.4393405 2.1721120 * 4.5069525 5.2798404 43 H67 2.7829439 * 2.8515895 * 1.0995288 * 3.4780875 44 H69 3.4938084 4.1299587 1.1014367 * 2.7920613 * 45 H71 2.7713964 * 3.5894449 1.1015135 * 2.7131853 * 46 H73 2.7579718 * 4.0899220 3.4740602 1.1008929 * 47 H75 2.6583438 * 4.1381727 2.7740527 * 1.1011644 * 48 H77 3.4616825 4.7171764 2.7415805 * 1.1006678 * 49 H79 4.8087145 3.9912444 5.2507350 5.8167145 50 H81 4.7656066 4.3905654 5.5390912 5.3129104 51 H83 4.9673944 4.6506818 4.8717854 5.1637341 52 C30 16.7409704 17.1308955 16.3946574 15.3209159 53 H10 16.1346484 16.5198590 15.4835365 14.6428856 54 H10 16.0131062 16.5421266 15.4512881 14.3597565 55 C31 18.2031540 18.6080510 17.7867441 16.7304163 56 H11 16.5370260 16.9724817 16.3257889 15.1036677 57 H11 16.6253534 16.9209202 16.3302519 15.3456228 58 C32 19.1786143 19.5443876 18.9041045 17.7921972 59 H11 18.4741511 18.8368527 17.9375293 17.0197788 60 H11 18.3990175 18.8867929 17.9373917 16.8070146 61 H12 20.2105282 20.5882990 19.8834624 18.7854451 62 H12 19.1312117 19.4140462 18.9015305 17.8664075 63 H12 19.0593419 19.4641341 18.9026644 17.6634785 H41 H43 H45 H47 1 C5 3.0830170 3.9180287 3.4717065 2.9519042 * 2 C6 2.8634382 * 3.4678062 3.9377229 3.1940007 3 C7 4.0897421 4.6490112 5.3847756 4.5141645 4 C8 5.0063614 5.8466511 6.3813618 5.6657108 5 C9 6.3079551 7.0422335 7.7658714 6.9446759 6 C10 7.2535948 8.1849651 8.7398165 8.0584720 7 C11 8.5924003 9.4681512 10.1225001 9.3835370 8 C12 9.5816657 10.5960542 11.1134071 10.4869428 9 C13 10.9312657 11.8976578 12.4928242 11.8172337 10 C14 11.8752368 12.9591906 13.4251364 12.8552783 11 C15 13.2305851 14.2878164 14.8009251 14.2016041 12 C19 6.8644486 7.2639852 8.3066856 7.2682597 13 C20 11.4586680 12.2429160 13.0420781 12.2162057 14 NZ 14.1664218 15.3094612 15.7212851 15.2057639 15 H53 4.5612380 4.7645001 5.8705941 4.8086776 16 H55 4.9796787 6.0901768 6.2983520 5.8237922 17 H57 7.0791644 8.2018314 8.5159948 8.0127856 18 H59 8.9798207 9.6827779 10.5215223 9.6498892 19 H61 9.4132324 10.5714511 10.9026190 10.4176535 20 H63 11.6027285 12.7989381 13.1131248 12.6603201 21 H65 13.6714833 14.6263207 15.2639738 14.5696898 22 H38 13.9503409 15.1793714 15.4708174 15.0492487 23 H85 7.9167360 8.3228614 9.4001940 8.3541515 24 H87 6.4282501 6.7225786 8.0583945 7.0715084 25 H89 6.9319088 7.1464579 8.0826133 6.8628465 26 H91 12.5493520 13.3289136 14.1342773 13.2972575 27 H93 11.1037422 11.8403764 12.8286181 12.0230056 28 H95 11.2697111 11.9488018 12.7070352 11.7620709 29 C1 2.1599251 * 2.1569632 * 3.4963306 2.7937373 * 30 C4 2.7067155 * 3.4505304 2.1590004 * 2.1557029 * 31 C18 4.4589423 5.4121191 4.6640446 4.1797168 32 C32 15.5854628 16.7007083 17.1575562 16.6107694 33 C2 1.1043828 * 1.1017696 * 2.1659040 * 2.1599138 * 34 C3 2.1458185 * 2.1698958 * 1.1000239 * 1.1022100 * 35 C16 3.4562127 2.6589122 * 4.0933136 2.8300836 * 36 C17 2.5769900 * 2.7604535 * 4.6308884 4.2356829 37 H41 0.0000000 1.7667913 * 2.5045098 * 3.0672726 38 H43 1.7667913 * 0.0000000 2.4899682 * 2.5291323 * 39 H45 2.5045098 * 2.4899682 * 0.0000000 1.7623680 * 40 H47 3.0672726 2.5291323 * 1.7623680 * 0.0000000 41 H49 2.6658563 * 3.8394101 2.4086246 * 3.0593869 42 H51 3.7630533 4.3046392 2.5828135 * 2.4210450 * 43 H67 3.8349736 2.9781012 * 3.7728929 2.1917629 * 44 H69 4.3199059 3.6962392 5.1276668 3.7849853 45 H71 3.6918433 2.4518515 * 4.3392254 3.2591026 46 H73 2.4025766 * 3.2107844 4.7778657 4.7186997 47 H75 2.7914759 * 2.4892275 * 4.7630997 4.4853799 48 H77 3.6445529 3.7387959 5.5968232 4.9718634 49 H79 5.0190024 5.8325706 4.6620580 4.1692923 50 H81 4.6249175 5.8663187 5.0564742 4.9148278 51 H83 5.1655893 6.0001878 5.5535519 4.8198988 52 C30 16.4371409 17.6491553 17.9817165 17.5373223 53 H10 15.9649042 17.0124184 17.4468567 16.8046027 54 H10 15.7650819 16.8440063 17.4513311 16.8997990 55 C31 17.9133090 19.0980470 19.4718044 18.9945501 56 H11 16.1660289 17.4372716 17.7892061 17.4412710 57 H11 16.3305622 17.5710931 17.7542016 17.3202784 58 C32 18.8359548 20.0987141 20.3654296 19.9763259 59 H11 18.2453710 19.3724217 19.7280034 19.1651394 60 H11 18.1029041 19.2556874 19.7631903 19.2778385 61 H12 19.8799711 21.1214161 21.4207602 21.0051339 62 H12 18.7961941 20.0836057 20.2181328 19.8395298 63 H12 18.6580693 19.9713870 20.2539770 19.9505330 H49 H51 H67 H69 1 C5 2.1120601 * 2.1312368 * 3.3671982 3.8820914 2 C6 3.1162546 3.3106045 2.8015094 * 2.7719112 * 3 C7 4.4007112 4.5396498 3.5734737 2.8349516 * 4 C8 4.9549589 5.2108029 4.8996429 4.1347515 5 C9 6.3868167 6.5771477 5.8896623 4.8182848 6 C10 7.0863291 7.3766623 7.1870190 6.1931354 7 C11 8.4916762 8.7449051 8.3657561 7.2336710 8 C12 9.3031109 9.6293918 9.6181022 8.5583344 9 C13 10.7113278 11.0056936 10.8402237 9.6907231 10 C14 11.5042629 11.8631500 12.0212802 10.9461439 11 C15 12.8929536 13.2325992 13.3011435 12.1712129 12 C19 7.2936235 7.3277808 5.7996347 4.4256892 13 C20 11.4536967 11.6505206 10.9956064 9.6971663 14 NZ 13.7173368 14.1051329 14.4169225 13.3448966 15 H53 5.2583418 5.2775247 3.3789245 2.1578269 * 16 H55 4.5272891 4.9537673 5.4567050 4.9561423 17 H57 6.6434701 7.0505015 7.4353036 6.6453748 18 H59 9.0783283 9.2414291 8.4050503 7.1238877 19 H61 8.9376941 9.3514885 9.7719742 8.8589738 20 H63 11.0792203 11.5074084 12.0073471 11.0483633 21 H65 13.4591202 13.7401333 13.5209159 12.3014298 22 H38 13.3839921 13.8247975 14.4021403 13.4184563 23 H85 8.3367642 8.3720362 6.8364972 5.4077239 24 H87 7.2576076 7.4261004 5.5098388 3.9603787 25 H89 7.2278950 7.0059213 5.2725451 3.9850202 26 H91 12.5311390 12.7149798 12.0523425 10.7364935 27 H93 11.3490484 11.6362299 10.7252634 9.3213431 28 H95 11.2001677 11.2399354 10.4649801 9.1932918 29 C1 3.5949683 3.9122510 2.1972146 * 2.2006709 * 30 C4 1.1084695 * 1.1023511 * 3.5504303 4.5903132 31 C18 2.8383144 * 2.6013742 * 4.5617637 4.9609692 32 C32 15.1704254 15.5377640 15.7597475 14.6405207 33 C2 2.8781616 * 3.4393405 2.7829439 * 3.4938084 34 C3 2.1655860 * 2.1721120 * 2.8515895 * 4.1299587 35 C16 4.7034370 4.5069525 1.0995288 * 1.1014367 * 36 C17 4.6020554 5.2798404 3.4780875 2.7920613 * 37 H41 2.6658563 * 3.7630533 3.8349736 4.3199059 38 H43 3.8394101 4.3046392 2.9781012 * 3.6962392 39 H45 2.4086246 * 2.5828135 * 3.7728929 5.1276668 40 H47 3.0593869 2.4210450 * 2.1917629 * 3.7849853 41 H49 0.0000000 1.7510212 * 4.5456113 5.4518515 42 H51 1.7510212 * 0.0000000 3.9641735 5.1942954 43 H67 4.5456113 3.9641735 0.0000000 1.7728164 * 44 H69 5.4518515 5.1942954 1.7728164 * 0.0000000 45 H71 5.3640271 5.2735587 1.7832352 * 1.7718094 * 46 H73 4.3588428 5.3592491 4.3467241 3.7886363 47 H75 5.1963501 5.8884225 3.7677674 3.1947792 48 H77 5.4261724 5.9603943 3.7836654 2.5780686 * 49 H79 2.9857216 * 2.2109676 * 4.8376229 5.5340547 50 H81 2.8588070 * 3.1430056 5.4674795 5.7785095 51 H83 3.8843475 3.5370053 4.7329569 4.8330309 52 C30 15.8958048 16.3198869 16.8265864 15.7840651 53 H10 15.4950961 15.7440561 15.8866306 14.7708544 54 H10 15.5318777 15.9551794 15.9648116 14.7549842 55 C31 17.4029770 17.8047077 18.2252761 17.1410496 56 H11 15.6821413 16.2200606 16.7992460 15.7607438 57 H11 15.6139776 15.9820782 16.6988027 15.7509793 58 C32 18.2211296 18.6687851 19.3269230 18.3085010 59 H11 17.6871407 17.9853740 18.3361647 17.2537060 60 H11 17.7507785 18.1998002 18.4310850 17.2664588 61 H12 19.2910295 19.7219053 20.3115224 19.2629514 62 H12 18.0286910 18.4271112 19.2690782 18.3328861 63 H12 18.0928362 18.6393281 19.3614048 18.3462480 H71 H73 H75 H77 1 C5 4.4171913 3.7275854 4.5713620 4.1790386 2 C6 3.4784766 2.7489700 * 3.4795861 2.8504603 * 3 C7 4.0874330 3.1112531 3.9472042 2.6532565 * 4 C8 5.4387499 3.8395991 5.0091472 3.5858675 5 C9 6.3052796 4.8059833 5.8657632 4.2173189 6 C10 7.6398927 5.7566531 7.0120033 5.4073382 7 C11 8.7514007 6.9437656 8.1217386 6.4439617 8 C12 10.0397857 7.9825590 9.2866493 7.6615853 9 C13 11.2149397 9.2352900 10.4732709 8.8083687 10 C14 12.4335293 10.2493187 11.5924544 9.9807141 11 C15 13.6843489 11.5445076 12.8474832 11.2139170 12 C19 6.0394245 5.2031925 5.8608907 4.1085706 13 C20 11.2787212 9.6299776 10.6705162 8.9410065 14 NZ 14.8288461 12.5426359 13.9199333 12.3290445 15 H53 3.6504997 3.3389036 3.7482759 2.2618096 * 16 H55 6.0859469 4.0815915 5.4874401 4.2718923 17 H57 7.9716808 5.7890378 7.2251378 5.7681469 18 H59 8.7034309 7.2152140 8.1997983 6.4567970 19 H61 10.2592373 7.9695634 9.4116028 7.8858566 20 H63 12.4730683 10.1058037 11.5571169 10.0212996 21 H65 13.8533179 11.8942932 13.0905646 11.4117623 22 H38 14.8553995 12.4284515 13.8875733 12.3541659 23 H85 7.0264814 6.1476075 6.7992949 5.0299054 24 H87 5.4355564 4.5629800 5.0582376 3.2922418 25 H89 5.7150228 5.5484918 6.0043709 4.3375935 26 H91 12.3280573 10.6992425 11.7242456 9.9934653 27 H93 10.8400599 9.1311294 10.1038740 8.3885511 28 H95 10.8446047 9.5333575 10.4778911 8.7199979 29 C1 2.1771231 * 2.1888458 * 2.1719911 * 2.2083569 * 30 C4 4.5897373 4.2844408 4.8786485 5.0119715 31 C18 5.7787196 4.8834366 5.9347655 5.2757108 32 C32 16.1476069 13.9097966 15.2492001 13.6380676 33 C2 2.7713964 * 2.7579718 * 2.6583438 * 3.4616825 34 C3 3.5894449 4.0899220 4.1381727 4.7171764 35 C16 1.1015135 * 3.4740602 2.7740527 * 2.7415805 * 36 C17 2.7131853 * 1.1008929 * 1.1011644 * 1.1006678 * 37 H41 3.6918433 2.4025766 * 2.7914759 * 3.6445529 38 H43 2.4518515 * 3.2107844 2.4892275 * 3.7387959 39 H45 4.3392254 4.7778657 4.7630997 5.5968232 40 H47 3.2591026 4.7186997 4.4853799 4.9718634 41 H49 5.3640271 4.3588428 5.1963501 5.4261724 42 H51 5.2735587 5.3592491 5.8884225 5.9603943 43 H67 1.7832352 * 4.3467241 3.7677674 3.7836654 44 H69 1.7718094 * 3.7886363 3.1947792 2.5780686 * 45 H71 0.0000000 3.7506536 2.5270326 * 3.0099031 46 H73 3.7506536 0.0000000 1.7795305 * 1.7805141 * 47 H75 2.5270326 * 1.7795305 * 0.0000000 1.7716338 * 48 H77 3.0099031 1.7805141 * 1.7716338 * 0.0000000 49 H79 6.2576410 5.7979849 6.7062804 6.1815631 50 H81 6.5151685 4.9913395 6.2871227 5.6585340 51 H83 5.9535333 5.1566095 6.1900210 5.2372040 52 C30 17.2515211 14.8501703 16.2750787 14.7180126 53 H10 16.3399212 14.3160652 15.5992023 13.9426789 54 H10 16.2375347 13.9679536 15.2571218 13.6472540 55 C31 18.6317879 16.2800615 17.6706783 16.0924661 56 H11 17.1586399 14.5670948 16.0361251 14.5373896 57 H11 17.2297800 14.8725508 16.3347422 14.7890475 58 C32 19.7645085 17.2829797 18.7409708 17.2102660 59 H11 18.8000704 16.6296524 17.9749998 16.3527100 60 H11 18.7391625 16.3623760 17.7094287 16.1305833 61 H12 20.7362134 18.2924362 19.7258960 18.1782560 62 H12 19.7986925 17.3549643 18.8455330 17.3236703 63 H12 19.7416733 17.0982221 18.5916270 17.1137294 H79 H81 H83 C30 1 C5 2.1410432 * 2.1540816 * 2.1826672 * 14.6713329 2 C6 3.3531309 3.1351595 2.7474483 * 14.4953678 3 C7 3.9583794 3.5360292 2.6783771 * 13.3417062 4 C8 4.1056186 3.3024574 2.4933301 * 12.0104854 5 C9 5.2960256 4.5319751 3.5498889 10.9885479 6 C10 5.8445544 4.8612227 4.1214545 9.6581203 7 C11 7.1359635 6.2039550 5.4023299 8.5557007 8 C12 7.8944961 6.8460249 6.2533571 7.2315068 9 C13 9.2369324 8.2396147 7.5873609 6.1529319 10 C14 10.0239723 8.9449748 8.4736738 4.8395072 11 C15 11.3701484 10.3234684 9.8163506 3.7246356 12 C19 6.2411107 5.7528240 4.5365373 11.5251635 13 C20 9.9563737 9.1026804 8.2301399 6.6846175 14 NZ 12.2065551 11.1092827 10.7362800 2.4524307 * 15 H53 4.8483926 4.6067855 3.5750305 13.6553012 16 H55 3.6863392 2.5163314 * 2.2118169 * 11.7532839 17 H57 5.4409770 4.2518398 3.8562120 9.5464423 18 H59 7.7172075 6.9340838 5.9427212 8.8643037 19 H61 7.5761480 6.4019880 6.0582734 7.1334105 20 H63 9.6522219 8.4870725 8.2066026 4.8848704 21 H65 11.9034525 10.9326094 10.2852862 4.0898057 22 H38 11.9207970 10.7653479 10.5369000 2.5133223 * 23 H85 7.1648413 6.6371802 5.4180347 10.8188667 24 H87 6.6397870 6.0989003 5.0381841 12.1950833 25 H89 5.9382829 5.7684315 4.3149112 12.2040015 26 H91 10.9818427 10.1404872 9.2698913 6.0511985 27 H93 10.0944746 9.1819750 8.3367274 7.3184510 28 H95 9.5216928 8.8446952 7.7926812 7.4419421 29 C1 4.6333429 4.5184438 4.2650429 15.6833719 30 C4 2.5985247 * 2.9559235 * 3.4486510 15.9986638 31 C18 1.1003055 * 1.1044563 * 1.0966798 * 13.7429490 32 C32 13.6230560 12.5565741 12.1420065 1.5176987 * 33 C2 4.8087145 4.7656066 4.9673944 16.7409704 34 C3 3.9912444 4.3905654 4.6506818 17.1308955 35 C16 5.2507350 5.5390912 4.8717854 16.3946574 36 C17 5.8167145 5.3129104 5.1637341 15.3209159 37 H41 5.0190024 4.6249175 5.1655893 16.4371409 38 H43 5.8325706 5.8663187 6.0001878 17.6491553 39 H45 4.6620580 5.0564742 5.5535519 17.9817165 40 H47 4.1692923 4.9148278 4.8198988 17.5373223 41 H49 2.9857216 * 2.8588070 * 3.8843475 15.8958048 42 H51 2.2109676 * 3.1430056 3.5370053 16.3198869 43 H67 4.8376229 5.4674795 4.7329569 16.8265864 44 H69 5.5340547 5.7785095 4.8330309 15.7840651 45 H71 6.2576410 6.5151685 5.9535333 17.2515211 46 H73 5.7979849 4.9913395 5.1566095 14.8501703 47 H75 6.7062804 6.2871227 6.1900210 16.2750787 48 H77 6.1815631 5.6585340 5.2372040 14.7180126 49 H79 0.0000000 1.7617187 * 1.7821722 * 14.3850446 50 H81 1.7617187 * 0.0000000 1.7794386 * 13.2644103 51 H83 1.7821722 * 1.7794386 * 0.0000000 13.0026832 52 C30 14.3850446 13.2644103 13.0026832 0.0000000 53 H10 13.7755939 12.8276343 12.2848993 2.1626787 * 54 H10 14.1137645 13.0048659 12.5725288 2.1638085 * 55 C31 15.8548918 14.7639458 14.4567501 1.5236787 * 56 H11 14.3533754 13.1283136 12.9942479 1.1048683 * 57 H11 13.9911606 12.9214033 12.6874582 1.1051572 * 58 C32 16.7117970 15.5825982 15.4009807 2.5339554 * 59 H11 15.9861359 14.9951199 14.5770340 2.1550065 * 60 H11 16.3060653 15.1764958 14.8471118 2.1560797 * 61 H12 17.7553255 16.6460444 16.4273436 3.4903559 62 H12 16.4264929 15.3444522 15.1887636 2.8076785 * 63 H12 16.7416623 15.5243503 15.4514160 2.8093931 * H10 H10 C31 H11 1 C5 14.0443360 14.1443433 16.1460677 14.5570702 2 C6 13.7792104 13.7766700 15.9436779 14.3780098 3 C7 12.5242398 12.5167645 14.7598582 13.2657615 4 C8 11.2476558 11.2523776 13.4414298 11.9306042 5 C9 10.0862541 10.0833536 12.3729342 10.9657938 6 C10 8.8498521 8.8521447 11.0663035 9.6209014 7 C11 7.6048302 7.6014923 9.9090694 8.5856873 8 C12 6.4173114 6.4194713 8.6199009 7.2443339 9 C13 5.1481133 5.1444908 7.4584550 6.2651347 10 C14 4.0981227 4.1000333 6.2120854 4.9234739 11 C15 2.7810712 * 2.7763986 * 4.9811411 3.9629293 12 C19 10.4051589 10.3899044 12.8247024 11.5741502 13 C20 5.3046021 5.2867716 7.8027432 6.9201626 14 NZ 2.0960364 * 2.0960052 * 3.8143822 2.6958030 * 15 H53 12.7091384 12.6768318 15.0289806 13.6158644 16 H55 11.1574810 11.1723289 13.2230424 11.6231838 17 H57 8.9493597 8.9611395 11.0080234 9.4424870 18 H59 7.7026680 7.6904728 10.1298697 8.9651305 19 H61 6.6069794 6.6177312 8.5951418 7.0548137 20 H63 4.5661094 4.5760095 6.3603253 4.8290045 21 H65 2.6679462 * 2.6526308 * 5.1049288 4.4652277 22 H38 2.8387104 * 2.8487376 * 4.0217836 2.5095199 * 23 H85 9.5912567 9.5684699 12.0607747 10.9160303 24 H87 11.1303215 10.9712646 13.4860492 12.1802168 25 H89 10.9837730 11.1092414 13.4869335 12.3229381 26 H91 4.4942753 4.5003378 7.0348511 6.3865557 27 H93 6.0512555 5.7526072 8.4108037 7.4430526 28 H95 5.9039627 6.1332200 8.5324726 7.7727899 29 C1 14.9521401 14.8431326 17.1155513 15.5316934 30 C4 15.4493059 15.5451586 17.4880814 15.8510164 31 C18 13.1428146 13.3751116 15.2204076 13.6728949 32 C32 1.1030609 * 1.1030176 * 2.5281825 * 2.1517610 * 33 C2 16.1346484 16.0131062 18.2031540 16.5370260 34 C3 16.5198590 16.5421266 18.6080510 16.9724817 35 C16 15.4835365 15.4512881 17.7867441 16.3257889 36 C17 14.6428856 14.3597565 16.7304163 15.1036677 37 H41 15.9649042 15.7650819 17.9133090 16.1660289 38 H43 17.0124184 16.8440063 19.0980470 17.4372716 39 H45 17.4468567 17.4513311 19.4718044 17.7892061 40 H47 16.8046027 16.8997990 18.9945501 17.4412710 41 H49 15.4950961 15.5318777 17.4029770 15.6821413 42 H51 15.7440561 15.9551794 17.8047077 16.2200606 43 H67 15.8866306 15.9648116 18.2252761 16.7992460 44 H69 14.7708544 14.7549842 17.1410496 15.7607438 45 H71 16.3399212 16.2375347 18.6317879 17.1586399 46 H73 14.3160652 13.9679536 16.2800615 14.5670948 47 H75 15.5992023 15.2571218 17.6706783 16.0361251 48 H77 13.9426789 13.6472540 16.0924661 14.5373896 49 H79 13.7755939 14.1137645 15.8548918 14.3533754 50 H81 12.8276343 13.0048659 14.7639458 13.1283136 51 H83 12.2848993 12.5725288 14.4567501 12.9942479 52 C30 2.1626787 * 2.1638085 * 1.5236787 * 1.1048683 * 53 H10 0.0000000 1.7791910 * 2.7689932 * 3.0726171 54 H10 1.7791910 * 0.0000000 2.7894947 * 2.5012235 * 55 C31 2.7689932 * 2.7894947 * 0.0000000 2.1615498 * 56 H11 3.0726171 2.5012235 * 2.1615498 * 0.0000000 57 H11 2.5127551 * 3.0723016 2.1600349 * 1.7736053 * 58 C32 4.1864396 4.2026247 1.5205152 * 2.7710328 * 59 H11 2.5312913 * 3.1137715 1.1040483 * 3.0715137 60 H11 3.0870968 2.5578711 * 1.1040458 * 2.5123861 * 61 H12 4.8631648 4.8858439 2.1738178 * 3.7802850 62 H12 4.4162683 4.7716926 2.1782367 * 3.1403914 63 H12 4.7601535 4.4270904 2.1785779 * 2.5923277 * H11 C32 H11 H11 1 C5 14.4302587 17.0832094 16.3480988 16.4633455 2 C6 14.3520408 16.9589898 16.1491009 16.1759164 3 C7 13.2458226 15.8362301 14.9362886 14.9577293 4 C8 11.8986624 14.4956398 13.6323158 13.6638703 5 C9 10.9430754 13.5054575 12.5242182 12.5477680 6 C10 9.5925099 12.1641101 11.2465955 11.2744485 7 C11 8.5648620 11.0846691 10.0497841 10.0711618 8 C12 7.2174143 9.7514836 8.8021582 8.8277812 9 C13 6.2469829 8.6865284 7.5904335 7.6088788 10 C14 4.8985573 7.3687306 6.4178576 6.4402625 11 C15 3.9490600 6.2473040 5.1401554 5.1540686 12 C19 11.5656949 14.0590566 12.9065605 12.9178856 13 C20 6.9191415 9.1680784 7.8125114 7.8168992 14 NZ 2.6765087 * 4.9862622 4.0957075 4.1113079 15 H53 13.6207546 16.1749621 15.1704285 15.1699229 16 H55 11.5795112 14.1903774 13.4598819 13.5010429 17 H57 9.4024338 12.0019468 11.2460938 11.2831388 18 H59 8.9551217 11.3957230 10.2039780 10.2164111 19 H61 7.0160572 9.5975514 8.8526976 8.8868819 20 H63 4.7905622 7.3440137 6.6655039 6.6964308 21 H65 4.4651642 6.5073073 5.1261857 5.1294354 22 H38 2.4678243 * 4.9416216 4.4367711 4.4628470 23 H85 10.9159969 13.3476532 12.1078619 12.1116264 24 H87 12.3014613 14.7243622 13.6179473 13.5129255 25 H89 12.1885257 14.7314177 13.4984031 13.6230098 26 H91 6.3722372 8.4600774 6.9780319 6.9943486 27 H93 7.6615576 9.7803363 8.4991297 8.3072874 28 H95 7.5793918 9.9050170 8.4328832 8.6096390 29 C1 15.6079849 18.1607779 17.3446977 17.2803406 30 C4 15.7265092 18.3741123 17.7128317 17.8266731 31 C18 13.4157923 16.1103875 15.3898324 15.6169844 32 C32 2.1504514 * 3.8866886 2.7509030 * 2.7544227 * 33 C2 16.6253534 19.1786143 18.4741511 18.3990175 34 C3 16.9209202 19.5443876 18.8368527 18.8867929 35 C16 16.3302519 18.9041045 17.9375293 17.9373917 36 C17 15.3456228 17.7921972 17.0197788 16.8070146 37 H41 16.3305622 18.8359548 18.2453710 18.1029041 38 H43 17.5710931 20.0987141 19.3724217 19.2556874 39 H45 17.7542016 20.3654296 19.7280034 19.7631903 40 H47 17.3202784 19.9763259 19.1651394 19.2778385 41 H49 15.6139776 18.2211296 17.6871407 17.7507785 42 H51 15.9820782 18.6687851 17.9853740 18.1998002 43 H67 16.6988027 19.3269230 18.3361647 18.4310850 44 H69 15.7509793 18.3085010 17.2537060 17.2664588 45 H71 17.2297800 19.7645085 18.8000704 18.7391625 46 H73 14.8725508 17.2829797 16.6296524 16.3623760 47 H75 16.3347422 18.7409708 17.9749998 17.7094287 48 H77 14.7890475 17.2102660 16.3527100 16.1305833 49 H79 13.9911606 16.7117970 15.9861359 16.3060653 50 H81 12.9214033 15.5825982 14.9951199 15.1764958 51 H83 12.6874582 15.4009807 14.5770340 14.8471118 52 C30 1.1051572 * 2.5339554 * 2.1550065 * 2.1560797 * 53 H10 2.5127551 * 4.1864396 2.5312913 * 3.0870968 54 H10 3.0723016 4.2026247 3.1137715 2.5578711 * 55 C31 2.1600349 * 1.5205152 * 1.1040483 * 1.1040458 * 56 H11 1.7736053 * 2.7710328 * 3.0715137 2.5123861 * 57 H11 0.0000000 2.7680334 * 2.5095354 * 3.0713159 58 C32 2.7680334 * 0.0000000 2.1598200 * 2.1601540 * 59 H11 2.5095354 * 2.1598200 * 0.0000000 1.7640180 * 60 H11 3.0713159 2.1601540 * 1.7640180 * 0.0000000 61 H12 3.7765972 1.0991050 * 2.4992972 * 2.5001430 * 62 H12 2.5869766 * 1.1014712 * 2.5279889 * 3.0869011 63 H12 3.1397060 1.1013760 * 3.0868561 2.5285918 * H12 H12 H12 1 C5 18.1237496 16.9299769 17.0434076 2 C6 17.9778488 16.8901084 16.9172049 3 C7 16.8316775 15.8088082 15.8304827 4 C8 15.4988229 14.4563851 14.4876289 5 C9 14.4746709 13.5212705 13.5445062 6 C10 13.1477091 12.1649335 12.1921316 7 C11 12.0301973 11.1437967 11.1644607 8 C12 10.7170546 9.7932226 9.8176603 9 C13 9.5994588 8.8041203 8.8213476 10 C14 8.3176107 7.4587320 7.4793533 11 C15 7.1316251 6.4322593 6.4446014 12 C19 14.9728147 14.1441155 14.1557739 13 C20 9.9765245 9.3883632 9.3931990 14 NZ 5.9180958 5.1490327 5.1626519 15 H53 17.1394790 16.1987245 16.1995051 16 H55 15.2226576 14.1001332 14.1409791 17 H57 13.0240089 11.9409113 11.9773147 18 H59 12.2869991 11.5173968 11.5297179 19 H61 10.6135528 9.5635183 9.5966360 20 H63 8.3608290 7.3339774 7.3635050 21 H65 7.2775101 6.7945717 6.7981172 22 H38 5.9656565 4.9697879 4.9943859 23 H85 14.2247534 13.4773692 13.4820047 24 H87 15.6333645 14.8642388 14.7685596 25 H89 15.6351696 14.7702801 14.8863832 26 H91 9.2003966 8.7379789 8.7522210 27 H93 10.5742953 10.0870027 9.9257645 28 H95 10.6971790 10.0564842 10.2074794 29 C1 19.1688773 18.1491140 18.0883884 30 C4 19.4282736 18.1908409 18.3038165 31 C18 17.1554132 15.8852122 16.1083340 32 C32 4.6966568 4.2170923 4.2203681 33 C2 20.2105282 19.1312117 19.0593419 34 C3 20.5882990 19.4140462 19.4641341 35 C16 19.8834624 18.9015305 18.9026644 36 C17 18.7854451 17.8664075 17.6634785 37 H41 19.8799711 18.7961941 18.6580693 38 H43 21.1214161 20.0836057 19.9713870 39 H45 21.4207602 20.2181328 20.2539770 40 H47 21.0051339 19.8395298 19.9505330 41 H49 19.2910295 18.0286910 18.0928362 42 H51 19.7219053 18.4271112 18.6393281 43 H67 20.3115224 19.2690782 19.3614048 44 H69 19.2629514 18.3328861 18.3462480 45 H71 20.7362134 19.7986925 19.7416733 46 H73 18.2924362 17.3549643 17.0982221 47 H75 19.7258960 18.8455330 18.5916270 48 H77 18.1782560 17.3236703 17.1137294 49 H79 17.7553255 16.4264929 16.7416623 50 H81 16.6460444 15.3444522 15.5243503 51 H83 16.4273436 15.1887636 15.4514160 52 C30 3.4903559 2.8076785 * 2.8093931 * 53 H10 4.8631648 4.4162683 4.7601535 54 H10 4.8858439 4.7716926 4.4270904 55 C31 2.1738178 * 2.1782367 * 2.1785779 * 56 H11 3.7802850 3.1403914 2.5923277 * 57 H11 3.7765972 2.5869766 * 3.1397060 58 C32 1.0991050 * 1.1014712 * 1.1013760 * 59 H11 2.4992972 * 2.5279889 * 3.0868561 60 H11 2.5001430 * 3.0869011 2.5285918 * 61 H12 0.0000000 1.7753286 * 1.7753654 * 62 H12 1.7753286 * 0.0000000 1.7780818 * 63 H12 1.7753654 * 1.7780818 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C5 1 S 1 6665.0000000 0.000691583963 1 S 2 1000.0000000 0.005325796153 1 S 3 228.0000000 0.027060721042 1 S 4 64.7100000 0.101656846141 1 S 5 21.0600000 0.274574823617 1 S 6 7.4950000 0.448294318924 1 S 7 2.7970000 0.284902610715 1 S 8 0.5215000 0.015194859206 2 S 9 6665.0000000 -0.000293269653 2 S 10 1000.0000000 -0.002318035474 2 S 11 228.0000000 -0.011499786039 2 S 12 64.7100000 -0.046826727010 2 S 13 21.0600000 -0.128466168750 2 S 14 7.4950000 -0.301266272463 2 S 15 2.7970000 -0.255630702330 2 S 16 0.5215000 1.093793361012 3 S 17 0.1596000 1.000000000000 4 P 18 9.4390000 0.056979251590 4 P 19 2.0020000 0.313207211501 4 P 20 0.5456000 0.760376741738 5 P 21 0.1517000 1.000000000000 6 D 22 0.5500000 1.000000000000 C6 7 S 23 6665.0000000 0.000691583963 7 S 24 1000.0000000 0.005325796153 7 S 25 228.0000000 0.027060721042 7 S 26 64.7100000 0.101656846141 7 S 27 21.0600000 0.274574823617 7 S 28 7.4950000 0.448294318924 7 S 29 2.7970000 0.284902610715 7 S 30 0.5215000 0.015194859206 8 S 31 6665.0000000 -0.000293269653 8 S 32 1000.0000000 -0.002318035474 8 S 33 228.0000000 -0.011499786039 8 S 34 64.7100000 -0.046826727010 8 S 35 21.0600000 -0.128466168750 8 S 36 7.4950000 -0.301266272463 8 S 37 2.7970000 -0.255630702330 8 S 38 0.5215000 1.093793361012 9 S 39 0.1596000 1.000000000000 10 P 40 9.4390000 0.056979251590 10 P 41 2.0020000 0.313207211501 10 P 42 0.5456000 0.760376741738 11 P 43 0.1517000 1.000000000000 12 D 44 0.5500000 1.000000000000 C7 13 S 45 6665.0000000 0.000691583963 13 S 46 1000.0000000 0.005325796153 13 S 47 228.0000000 0.027060721042 13 S 48 64.7100000 0.101656846141 13 S 49 21.0600000 0.274574823617 13 S 50 7.4950000 0.448294318924 13 S 51 2.7970000 0.284902610715 13 S 52 0.5215000 0.015194859206 14 S 53 6665.0000000 -0.000293269653 14 S 54 1000.0000000 -0.002318035474 14 S 55 228.0000000 -0.011499786039 14 S 56 64.7100000 -0.046826727010 14 S 57 21.0600000 -0.128466168750 14 S 58 7.4950000 -0.301266272463 14 S 59 2.7970000 -0.255630702330 14 S 60 0.5215000 1.093793361012 15 S 61 0.1596000 1.000000000000 16 P 62 9.4390000 0.056979251590 16 P 63 2.0020000 0.313207211501 16 P 64 0.5456000 0.760376741738 17 P 65 0.1517000 1.000000000000 18 D 66 0.5500000 1.000000000000 C8 19 S 67 6665.0000000 0.000691583963 19 S 68 1000.0000000 0.005325796153 19 S 69 228.0000000 0.027060721042 19 S 70 64.7100000 0.101656846141 19 S 71 21.0600000 0.274574823617 19 S 72 7.4950000 0.448294318924 19 S 73 2.7970000 0.284902610715 19 S 74 0.5215000 0.015194859206 20 S 75 6665.0000000 -0.000293269653 20 S 76 1000.0000000 -0.002318035474 20 S 77 228.0000000 -0.011499786039 20 S 78 64.7100000 -0.046826727010 20 S 79 21.0600000 -0.128466168750 20 S 80 7.4950000 -0.301266272463 20 S 81 2.7970000 -0.255630702330 20 S 82 0.5215000 1.093793361012 21 S 83 0.1596000 1.000000000000 22 P 84 9.4390000 0.056979251590 22 P 85 2.0020000 0.313207211501 22 P 86 0.5456000 0.760376741738 23 P 87 0.1517000 1.000000000000 24 D 88 0.5500000 1.000000000000 C9 25 S 89 6665.0000000 0.000691583963 25 S 90 1000.0000000 0.005325796153 25 S 91 228.0000000 0.027060721042 25 S 92 64.7100000 0.101656846141 25 S 93 21.0600000 0.274574823617 25 S 94 7.4950000 0.448294318924 25 S 95 2.7970000 0.284902610715 25 S 96 0.5215000 0.015194859206 26 S 97 6665.0000000 -0.000293269653 26 S 98 1000.0000000 -0.002318035474 26 S 99 228.0000000 -0.011499786039 26 S 100 64.7100000 -0.046826727010 26 S 101 21.0600000 -0.128466168750 26 S 102 7.4950000 -0.301266272463 26 S 103 2.7970000 -0.255630702330 26 S 104 0.5215000 1.093793361012 27 S 105 0.1596000 1.000000000000 28 P 106 9.4390000 0.056979251590 28 P 107 2.0020000 0.313207211501 28 P 108 0.5456000 0.760376741738 29 P 109 0.1517000 1.000000000000 30 D 110 0.5500000 1.000000000000 C10 31 S 111 6665.0000000 0.000691583963 31 S 112 1000.0000000 0.005325796153 31 S 113 228.0000000 0.027060721042 31 S 114 64.7100000 0.101656846141 31 S 115 21.0600000 0.274574823617 31 S 116 7.4950000 0.448294318924 31 S 117 2.7970000 0.284902610715 31 S 118 0.5215000 0.015194859206 32 S 119 6665.0000000 -0.000293269653 32 S 120 1000.0000000 -0.002318035474 32 S 121 228.0000000 -0.011499786039 32 S 122 64.7100000 -0.046826727010 32 S 123 21.0600000 -0.128466168750 32 S 124 7.4950000 -0.301266272463 32 S 125 2.7970000 -0.255630702330 32 S 126 0.5215000 1.093793361012 33 S 127 0.1596000 1.000000000000 34 P 128 9.4390000 0.056979251590 34 P 129 2.0020000 0.313207211501 34 P 130 0.5456000 0.760376741738 35 P 131 0.1517000 1.000000000000 36 D 132 0.5500000 1.000000000000 C11 37 S 133 6665.0000000 0.000691583963 37 S 134 1000.0000000 0.005325796153 37 S 135 228.0000000 0.027060721042 37 S 136 64.7100000 0.101656846141 37 S 137 21.0600000 0.274574823617 37 S 138 7.4950000 0.448294318924 37 S 139 2.7970000 0.284902610715 37 S 140 0.5215000 0.015194859206 38 S 141 6665.0000000 -0.000293269653 38 S 142 1000.0000000 -0.002318035474 38 S 143 228.0000000 -0.011499786039 38 S 144 64.7100000 -0.046826727010 38 S 145 21.0600000 -0.128466168750 38 S 146 7.4950000 -0.301266272463 38 S 147 2.7970000 -0.255630702330 38 S 148 0.5215000 1.093793361012 39 S 149 0.1596000 1.000000000000 40 P 150 9.4390000 0.056979251590 40 P 151 2.0020000 0.313207211501 40 P 152 0.5456000 0.760376741738 41 P 153 0.1517000 1.000000000000 42 D 154 0.5500000 1.000000000000 C12 43 S 155 6665.0000000 0.000691583963 43 S 156 1000.0000000 0.005325796153 43 S 157 228.0000000 0.027060721042 43 S 158 64.7100000 0.101656846141 43 S 159 21.0600000 0.274574823617 43 S 160 7.4950000 0.448294318924 43 S 161 2.7970000 0.284902610715 43 S 162 0.5215000 0.015194859206 44 S 163 6665.0000000 -0.000293269653 44 S 164 1000.0000000 -0.002318035474 44 S 165 228.0000000 -0.011499786039 44 S 166 64.7100000 -0.046826727010 44 S 167 21.0600000 -0.128466168750 44 S 168 7.4950000 -0.301266272463 44 S 169 2.7970000 -0.255630702330 44 S 170 0.5215000 1.093793361012 45 S 171 0.1596000 1.000000000000 46 P 172 9.4390000 0.056979251590 46 P 173 2.0020000 0.313207211501 46 P 174 0.5456000 0.760376741738 47 P 175 0.1517000 1.000000000000 48 D 176 0.5500000 1.000000000000 C13 49 S 177 6665.0000000 0.000691583963 49 S 178 1000.0000000 0.005325796153 49 S 179 228.0000000 0.027060721042 49 S 180 64.7100000 0.101656846141 49 S 181 21.0600000 0.274574823617 49 S 182 7.4950000 0.448294318924 49 S 183 2.7970000 0.284902610715 49 S 184 0.5215000 0.015194859206 50 S 185 6665.0000000 -0.000293269653 50 S 186 1000.0000000 -0.002318035474 50 S 187 228.0000000 -0.011499786039 50 S 188 64.7100000 -0.046826727010 50 S 189 21.0600000 -0.128466168750 50 S 190 7.4950000 -0.301266272463 50 S 191 2.7970000 -0.255630702330 50 S 192 0.5215000 1.093793361012 51 S 193 0.1596000 1.000000000000 52 P 194 9.4390000 0.056979251590 52 P 195 2.0020000 0.313207211501 52 P 196 0.5456000 0.760376741738 53 P 197 0.1517000 1.000000000000 54 D 198 0.5500000 1.000000000000 C14 55 S 199 6665.0000000 0.000691583963 55 S 200 1000.0000000 0.005325796153 55 S 201 228.0000000 0.027060721042 55 S 202 64.7100000 0.101656846141 55 S 203 21.0600000 0.274574823617 55 S 204 7.4950000 0.448294318924 55 S 205 2.7970000 0.284902610715 55 S 206 0.5215000 0.015194859206 56 S 207 6665.0000000 -0.000293269653 56 S 208 1000.0000000 -0.002318035474 56 S 209 228.0000000 -0.011499786039 56 S 210 64.7100000 -0.046826727010 56 S 211 21.0600000 -0.128466168750 56 S 212 7.4950000 -0.301266272463 56 S 213 2.7970000 -0.255630702330 56 S 214 0.5215000 1.093793361012 57 S 215 0.1596000 1.000000000000 58 P 216 9.4390000 0.056979251590 58 P 217 2.0020000 0.313207211501 58 P 218 0.5456000 0.760376741738 59 P 219 0.1517000 1.000000000000 60 D 220 0.5500000 1.000000000000 C15 61 S 221 6665.0000000 0.000691583963 61 S 222 1000.0000000 0.005325796153 61 S 223 228.0000000 0.027060721042 61 S 224 64.7100000 0.101656846141 61 S 225 21.0600000 0.274574823617 61 S 226 7.4950000 0.448294318924 61 S 227 2.7970000 0.284902610715 61 S 228 0.5215000 0.015194859206 62 S 229 6665.0000000 -0.000293269653 62 S 230 1000.0000000 -0.002318035474 62 S 231 228.0000000 -0.011499786039 62 S 232 64.7100000 -0.046826727010 62 S 233 21.0600000 -0.128466168750 62 S 234 7.4950000 -0.301266272463 62 S 235 2.7970000 -0.255630702330 62 S 236 0.5215000 1.093793361012 63 S 237 0.1596000 1.000000000000 64 P 238 9.4390000 0.056979251590 64 P 239 2.0020000 0.313207211501 64 P 240 0.5456000 0.760376741738 65 P 241 0.1517000 1.000000000000 66 D 242 0.5500000 1.000000000000 C19 67 S 243 6665.0000000 0.000691583963 67 S 244 1000.0000000 0.005325796153 67 S 245 228.0000000 0.027060721042 67 S 246 64.7100000 0.101656846141 67 S 247 21.0600000 0.274574823617 67 S 248 7.4950000 0.448294318924 67 S 249 2.7970000 0.284902610715 67 S 250 0.5215000 0.015194859206 68 S 251 6665.0000000 -0.000293269653 68 S 252 1000.0000000 -0.002318035474 68 S 253 228.0000000 -0.011499786039 68 S 254 64.7100000 -0.046826727010 68 S 255 21.0600000 -0.128466168750 68 S 256 7.4950000 -0.301266272463 68 S 257 2.7970000 -0.255630702330 68 S 258 0.5215000 1.093793361012 69 S 259 0.1596000 1.000000000000 70 P 260 9.4390000 0.056979251590 70 P 261 2.0020000 0.313207211501 70 P 262 0.5456000 0.760376741738 71 P 263 0.1517000 1.000000000000 72 D 264 0.5500000 1.000000000000 C20 73 S 265 6665.0000000 0.000691583963 73 S 266 1000.0000000 0.005325796153 73 S 267 228.0000000 0.027060721042 73 S 268 64.7100000 0.101656846141 73 S 269 21.0600000 0.274574823617 73 S 270 7.4950000 0.448294318924 73 S 271 2.7970000 0.284902610715 73 S 272 0.5215000 0.015194859206 74 S 273 6665.0000000 -0.000293269653 74 S 274 1000.0000000 -0.002318035474 74 S 275 228.0000000 -0.011499786039 74 S 276 64.7100000 -0.046826727010 74 S 277 21.0600000 -0.128466168750 74 S 278 7.4950000 -0.301266272463 74 S 279 2.7970000 -0.255630702330 74 S 280 0.5215000 1.093793361012 75 S 281 0.1596000 1.000000000000 76 P 282 9.4390000 0.056979251590 76 P 283 2.0020000 0.313207211501 76 P 284 0.5456000 0.760376741738 77 P 285 0.1517000 1.000000000000 78 D 286 0.5500000 1.000000000000 NZ 79 S 287 9046.0000000 0.000699617413 79 S 288 1357.0000000 0.005386054630 79 S 289 309.3000000 0.027391021189 79 S 290 87.7300000 0.103150591982 79 S 291 28.5600000 0.278570663317 79 S 292 10.2100000 0.448294849454 79 S 293 3.8380000 0.278085928395 79 S 294 0.7466000 0.015431561233 80 S 295 9046.0000000 -0.000304990096 80 S 296 1357.0000000 -0.002408026379 80 S 297 309.3000000 -0.011944448725 80 S 298 87.7300000 -0.048925992909 80 S 299 28.5600000 -0.134472724725 80 S 300 10.2100000 -0.315112577700 80 S 301 3.8380000 -0.242857832550 80 S 302 0.7466000 1.094382206854 81 S 303 0.2248000 1.000000000000 82 P 304 13.5500000 0.058905676772 82 P 305 2.9170000 0.320461106714 82 P 306 0.7973000 0.753042061792 83 P 307 0.2185000 1.000000000000 84 D 308 0.8170000 1.000000000000 H53 85 S 309 13.0100000 0.033498726390 85 S 310 1.9620000 0.234800801174 85 S 311 0.4446000 0.813682957883 86 S 312 0.1220000 1.000000000000 87 P 313 0.7270000 1.000000000000 H55 88 S 314 13.0100000 0.033498726390 88 S 315 1.9620000 0.234800801174 88 S 316 0.4446000 0.813682957883 89 S 317 0.1220000 1.000000000000 90 P 318 0.7270000 1.000000000000 H57 91 S 319 13.0100000 0.033498726390 91 S 320 1.9620000 0.234800801174 91 S 321 0.4446000 0.813682957883 92 S 322 0.1220000 1.000000000000 93 P 323 0.7270000 1.000000000000 H59 94 S 324 13.0100000 0.033498726390 94 S 325 1.9620000 0.234800801174 94 S 326 0.4446000 0.813682957883 95 S 327 0.1220000 1.000000000000 96 P 328 0.7270000 1.000000000000 H61 97 S 329 13.0100000 0.033498726390 97 S 330 1.9620000 0.234800801174 97 S 331 0.4446000 0.813682957883 98 S 332 0.1220000 1.000000000000 99 P 333 0.7270000 1.000000000000 H63 100 S 334 13.0100000 0.033498726390 100 S 335 1.9620000 0.234800801174 100 S 336 0.4446000 0.813682957883 101 S 337 0.1220000 1.000000000000 102 P 338 0.7270000 1.000000000000 H65 103 S 339 13.0100000 0.033498726390 103 S 340 1.9620000 0.234800801174 103 S 341 0.4446000 0.813682957883 104 S 342 0.1220000 1.000000000000 105 P 343 0.7270000 1.000000000000 H38 106 S 344 13.0100000 0.033498726390 106 S 345 1.9620000 0.234800801174 106 S 346 0.4446000 0.813682957883 107 S 347 0.1220000 1.000000000000 108 P 348 0.7270000 1.000000000000 H85 109 S 349 13.0100000 0.033498726390 109 S 350 1.9620000 0.234800801174 109 S 351 0.4446000 0.813682957883 110 S 352 0.1220000 1.000000000000 111 P 353 0.7270000 1.000000000000 H87 112 S 354 13.0100000 0.033498726390 112 S 355 1.9620000 0.234800801174 112 S 356 0.4446000 0.813682957883 113 S 357 0.1220000 1.000000000000 114 P 358 0.7270000 1.000000000000 H89 115 S 359 13.0100000 0.033498726390 115 S 360 1.9620000 0.234800801174 115 S 361 0.4446000 0.813682957883 116 S 362 0.1220000 1.000000000000 117 P 363 0.7270000 1.000000000000 H91 118 S 364 13.0100000 0.033498726390 118 S 365 1.9620000 0.234800801174 118 S 366 0.4446000 0.813682957883 119 S 367 0.1220000 1.000000000000 120 P 368 0.7270000 1.000000000000 H93 121 S 369 13.0100000 0.033498726390 121 S 370 1.9620000 0.234800801174 121 S 371 0.4446000 0.813682957883 122 S 372 0.1220000 1.000000000000 123 P 373 0.7270000 1.000000000000 H95 124 S 374 13.0100000 0.033498726390 124 S 375 1.9620000 0.234800801174 124 S 376 0.4446000 0.813682957883 125 S 377 0.1220000 1.000000000000 126 P 378 0.7270000 1.000000000000 C1 127 S 379 6665.0000000 0.000691583963 127 S 380 1000.0000000 0.005325796153 127 S 381 228.0000000 0.027060721042 127 S 382 64.7100000 0.101656846141 127 S 383 21.0600000 0.274574823617 127 S 384 7.4950000 0.448294318924 127 S 385 2.7970000 0.284902610715 127 S 386 0.5215000 0.015194859206 128 S 387 6665.0000000 -0.000293269653 128 S 388 1000.0000000 -0.002318035474 128 S 389 228.0000000 -0.011499786039 128 S 390 64.7100000 -0.046826727010 128 S 391 21.0600000 -0.128466168750 128 S 392 7.4950000 -0.301266272463 128 S 393 2.7970000 -0.255630702330 128 S 394 0.5215000 1.093793361012 129 S 395 0.1596000 1.000000000000 130 P 396 9.4390000 0.056979251590 130 P 397 2.0020000 0.313207211501 130 P 398 0.5456000 0.760376741738 131 P 399 0.1517000 1.000000000000 132 D 400 0.5500000 1.000000000000 C4 133 S 401 6665.0000000 0.000691583963 133 S 402 1000.0000000 0.005325796153 133 S 403 228.0000000 0.027060721042 133 S 404 64.7100000 0.101656846141 133 S 405 21.0600000 0.274574823617 133 S 406 7.4950000 0.448294318924 133 S 407 2.7970000 0.284902610715 133 S 408 0.5215000 0.015194859206 134 S 409 6665.0000000 -0.000293269653 134 S 410 1000.0000000 -0.002318035474 134 S 411 228.0000000 -0.011499786039 134 S 412 64.7100000 -0.046826727010 134 S 413 21.0600000 -0.128466168750 134 S 414 7.4950000 -0.301266272463 134 S 415 2.7970000 -0.255630702330 134 S 416 0.5215000 1.093793361012 135 S 417 0.1596000 1.000000000000 136 P 418 9.4390000 0.056979251590 136 P 419 2.0020000 0.313207211501 136 P 420 0.5456000 0.760376741738 137 P 421 0.1517000 1.000000000000 138 D 422 0.5500000 1.000000000000 C18 139 S 423 6665.0000000 0.000691583963 139 S 424 1000.0000000 0.005325796153 139 S 425 228.0000000 0.027060721042 139 S 426 64.7100000 0.101656846141 139 S 427 21.0600000 0.274574823617 139 S 428 7.4950000 0.448294318924 139 S 429 2.7970000 0.284902610715 139 S 430 0.5215000 0.015194859206 140 S 431 6665.0000000 -0.000293269653 140 S 432 1000.0000000 -0.002318035474 140 S 433 228.0000000 -0.011499786039 140 S 434 64.7100000 -0.046826727010 140 S 435 21.0600000 -0.128466168750 140 S 436 7.4950000 -0.301266272463 140 S 437 2.7970000 -0.255630702330 140 S 438 0.5215000 1.093793361012 141 S 439 0.1596000 1.000000000000 142 P 440 9.4390000 0.056979251590 142 P 441 2.0020000 0.313207211501 142 P 442 0.5456000 0.760376741738 143 P 443 0.1517000 1.000000000000 144 D 444 0.5500000 1.000000000000 C32 145 S 445 6665.0000000 0.000691583963 145 S 446 1000.0000000 0.005325796153 145 S 447 228.0000000 0.027060721042 145 S 448 64.7100000 0.101656846141 145 S 449 21.0600000 0.274574823617 145 S 450 7.4950000 0.448294318924 145 S 451 2.7970000 0.284902610715 145 S 452 0.5215000 0.015194859206 146 S 453 6665.0000000 -0.000293269653 146 S 454 1000.0000000 -0.002318035474 146 S 455 228.0000000 -0.011499786039 146 S 456 64.7100000 -0.046826727010 146 S 457 21.0600000 -0.128466168750 146 S 458 7.4950000 -0.301266272463 146 S 459 2.7970000 -0.255630702330 146 S 460 0.5215000 1.093793361012 147 S 461 0.1596000 1.000000000000 148 P 462 9.4390000 0.056979251590 148 P 463 2.0020000 0.313207211501 148 P 464 0.5456000 0.760376741738 149 P 465 0.1517000 1.000000000000 150 D 466 0.5500000 1.000000000000 C2 151 S 467 6665.0000000 0.000691583963 151 S 468 1000.0000000 0.005325796153 151 S 469 228.0000000 0.027060721042 151 S 470 64.7100000 0.101656846141 151 S 471 21.0600000 0.274574823617 151 S 472 7.4950000 0.448294318924 151 S 473 2.7970000 0.284902610715 151 S 474 0.5215000 0.015194859206 152 S 475 6665.0000000 -0.000293269653 152 S 476 1000.0000000 -0.002318035474 152 S 477 228.0000000 -0.011499786039 152 S 478 64.7100000 -0.046826727010 152 S 479 21.0600000 -0.128466168750 152 S 480 7.4950000 -0.301266272463 152 S 481 2.7970000 -0.255630702330 152 S 482 0.5215000 1.093793361012 153 S 483 0.1596000 1.000000000000 154 P 484 9.4390000 0.056979251590 154 P 485 2.0020000 0.313207211501 154 P 486 0.5456000 0.760376741738 155 P 487 0.1517000 1.000000000000 156 D 488 0.5500000 1.000000000000 C3 157 S 489 6665.0000000 0.000691583963 157 S 490 1000.0000000 0.005325796153 157 S 491 228.0000000 0.027060721042 157 S 492 64.7100000 0.101656846141 157 S 493 21.0600000 0.274574823617 157 S 494 7.4950000 0.448294318924 157 S 495 2.7970000 0.284902610715 157 S 496 0.5215000 0.015194859206 158 S 497 6665.0000000 -0.000293269653 158 S 498 1000.0000000 -0.002318035474 158 S 499 228.0000000 -0.011499786039 158 S 500 64.7100000 -0.046826727010 158 S 501 21.0600000 -0.128466168750 158 S 502 7.4950000 -0.301266272463 158 S 503 2.7970000 -0.255630702330 158 S 504 0.5215000 1.093793361012 159 S 505 0.1596000 1.000000000000 160 P 506 9.4390000 0.056979251590 160 P 507 2.0020000 0.313207211501 160 P 508 0.5456000 0.760376741738 161 P 509 0.1517000 1.000000000000 162 D 510 0.5500000 1.000000000000 C16 163 S 511 6665.0000000 0.000691583963 163 S 512 1000.0000000 0.005325796153 163 S 513 228.0000000 0.027060721042 163 S 514 64.7100000 0.101656846141 163 S 515 21.0600000 0.274574823617 163 S 516 7.4950000 0.448294318924 163 S 517 2.7970000 0.284902610715 163 S 518 0.5215000 0.015194859206 164 S 519 6665.0000000 -0.000293269653 164 S 520 1000.0000000 -0.002318035474 164 S 521 228.0000000 -0.011499786039 164 S 522 64.7100000 -0.046826727010 164 S 523 21.0600000 -0.128466168750 164 S 524 7.4950000 -0.301266272463 164 S 525 2.7970000 -0.255630702330 164 S 526 0.5215000 1.093793361012 165 S 527 0.1596000 1.000000000000 166 P 528 9.4390000 0.056979251590 166 P 529 2.0020000 0.313207211501 166 P 530 0.5456000 0.760376741738 167 P 531 0.1517000 1.000000000000 168 D 532 0.5500000 1.000000000000 C17 169 S 533 6665.0000000 0.000691583963 169 S 534 1000.0000000 0.005325796153 169 S 535 228.0000000 0.027060721042 169 S 536 64.7100000 0.101656846141 169 S 537 21.0600000 0.274574823617 169 S 538 7.4950000 0.448294318924 169 S 539 2.7970000 0.284902610715 169 S 540 0.5215000 0.015194859206 170 S 541 6665.0000000 -0.000293269653 170 S 542 1000.0000000 -0.002318035474 170 S 543 228.0000000 -0.011499786039 170 S 544 64.7100000 -0.046826727010 170 S 545 21.0600000 -0.128466168750 170 S 546 7.4950000 -0.301266272463 170 S 547 2.7970000 -0.255630702330 170 S 548 0.5215000 1.093793361012 171 S 549 0.1596000 1.000000000000 172 P 550 9.4390000 0.056979251590 172 P 551 2.0020000 0.313207211501 172 P 552 0.5456000 0.760376741738 173 P 553 0.1517000 1.000000000000 174 D 554 0.5500000 1.000000000000 H41 175 S 555 13.0100000 0.033498726390 175 S 556 1.9620000 0.234800801174 175 S 557 0.4446000 0.813682957883 176 S 558 0.1220000 1.000000000000 177 P 559 0.7270000 1.000000000000 H43 178 S 560 13.0100000 0.033498726390 178 S 561 1.9620000 0.234800801174 178 S 562 0.4446000 0.813682957883 179 S 563 0.1220000 1.000000000000 180 P 564 0.7270000 1.000000000000 H45 181 S 565 13.0100000 0.033498726390 181 S 566 1.9620000 0.234800801174 181 S 567 0.4446000 0.813682957883 182 S 568 0.1220000 1.000000000000 183 P 569 0.7270000 1.000000000000 H47 184 S 570 13.0100000 0.033498726390 184 S 571 1.9620000 0.234800801174 184 S 572 0.4446000 0.813682957883 185 S 573 0.1220000 1.000000000000 186 P 574 0.7270000 1.000000000000 H49 187 S 575 13.0100000 0.033498726390 187 S 576 1.9620000 0.234800801174 187 S 577 0.4446000 0.813682957883 188 S 578 0.1220000 1.000000000000 189 P 579 0.7270000 1.000000000000 H51 190 S 580 13.0100000 0.033498726390 190 S 581 1.9620000 0.234800801174 190 S 582 0.4446000 0.813682957883 191 S 583 0.1220000 1.000000000000 192 P 584 0.7270000 1.000000000000 H67 193 S 585 13.0100000 0.033498726390 193 S 586 1.9620000 0.234800801174 193 S 587 0.4446000 0.813682957883 194 S 588 0.1220000 1.000000000000 195 P 589 0.7270000 1.000000000000 H69 196 S 590 13.0100000 0.033498726390 196 S 591 1.9620000 0.234800801174 196 S 592 0.4446000 0.813682957883 197 S 593 0.1220000 1.000000000000 198 P 594 0.7270000 1.000000000000 H71 199 S 595 13.0100000 0.033498726390 199 S 596 1.9620000 0.234800801174 199 S 597 0.4446000 0.813682957883 200 S 598 0.1220000 1.000000000000 201 P 599 0.7270000 1.000000000000 H73 202 S 600 13.0100000 0.033498726390 202 S 601 1.9620000 0.234800801174 202 S 602 0.4446000 0.813682957883 203 S 603 0.1220000 1.000000000000 204 P 604 0.7270000 1.000000000000 H75 205 S 605 13.0100000 0.033498726390 205 S 606 1.9620000 0.234800801174 205 S 607 0.4446000 0.813682957883 206 S 608 0.1220000 1.000000000000 207 P 609 0.7270000 1.000000000000 H77 208 S 610 13.0100000 0.033498726390 208 S 611 1.9620000 0.234800801174 208 S 612 0.4446000 0.813682957883 209 S 613 0.1220000 1.000000000000 210 P 614 0.7270000 1.000000000000 H79 211 S 615 13.0100000 0.033498726390 211 S 616 1.9620000 0.234800801174 211 S 617 0.4446000 0.813682957883 212 S 618 0.1220000 1.000000000000 213 P 619 0.7270000 1.000000000000 H81 214 S 620 13.0100000 0.033498726390 214 S 621 1.9620000 0.234800801174 214 S 622 0.4446000 0.813682957883 215 S 623 0.1220000 1.000000000000 216 P 624 0.7270000 1.000000000000 H83 217 S 625 13.0100000 0.033498726390 217 S 626 1.9620000 0.234800801174 217 S 627 0.4446000 0.813682957883 218 S 628 0.1220000 1.000000000000 219 P 629 0.7270000 1.000000000000 C30 220 S 630 6665.0000000 0.000691583963 220 S 631 1000.0000000 0.005325796153 220 S 632 228.0000000 0.027060721042 220 S 633 64.7100000 0.101656846141 220 S 634 21.0600000 0.274574823617 220 S 635 7.4950000 0.448294318924 220 S 636 2.7970000 0.284902610715 220 S 637 0.5215000 0.015194859206 221 S 638 6665.0000000 -0.000293269653 221 S 639 1000.0000000 -0.002318035474 221 S 640 228.0000000 -0.011499786039 221 S 641 64.7100000 -0.046826727010 221 S 642 21.0600000 -0.128466168750 221 S 643 7.4950000 -0.301266272463 221 S 644 2.7970000 -0.255630702330 221 S 645 0.5215000 1.093793361012 222 S 646 0.1596000 1.000000000000 223 P 647 9.4390000 0.056979251590 223 P 648 2.0020000 0.313207211501 223 P 649 0.5456000 0.760376741738 224 P 650 0.1517000 1.000000000000 225 D 651 0.5500000 1.000000000000 H10 226 S 652 13.0100000 0.033498726390 226 S 653 1.9620000 0.234800801174 226 S 654 0.4446000 0.813682957883 227 S 655 0.1220000 1.000000000000 228 P 656 0.7270000 1.000000000000 H10 229 S 657 13.0100000 0.033498726390 229 S 658 1.9620000 0.234800801174 229 S 659 0.4446000 0.813682957883 230 S 660 0.1220000 1.000000000000 231 P 661 0.7270000 1.000000000000 C31 232 S 662 6665.0000000 0.000691583963 232 S 663 1000.0000000 0.005325796153 232 S 664 228.0000000 0.027060721042 232 S 665 64.7100000 0.101656846141 232 S 666 21.0600000 0.274574823617 232 S 667 7.4950000 0.448294318924 232 S 668 2.7970000 0.284902610715 232 S 669 0.5215000 0.015194859206 233 S 670 6665.0000000 -0.000293269653 233 S 671 1000.0000000 -0.002318035474 233 S 672 228.0000000 -0.011499786039 233 S 673 64.7100000 -0.046826727010 233 S 674 21.0600000 -0.128466168750 233 S 675 7.4950000 -0.301266272463 233 S 676 2.7970000 -0.255630702330 233 S 677 0.5215000 1.093793361012 234 S 678 0.1596000 1.000000000000 235 P 679 9.4390000 0.056979251590 235 P 680 2.0020000 0.313207211501 235 P 681 0.5456000 0.760376741738 236 P 682 0.1517000 1.000000000000 237 D 683 0.5500000 1.000000000000 H11 238 S 684 13.0100000 0.033498726390 238 S 685 1.9620000 0.234800801174 238 S 686 0.4446000 0.813682957883 239 S 687 0.1220000 1.000000000000 240 P 688 0.7270000 1.000000000000 H11 241 S 689 13.0100000 0.033498726390 241 S 690 1.9620000 0.234800801174 241 S 691 0.4446000 0.813682957883 242 S 692 0.1220000 1.000000000000 243 P 693 0.7270000 1.000000000000 C32 244 S 694 6665.0000000 0.000691583963 244 S 695 1000.0000000 0.005325796153 244 S 696 228.0000000 0.027060721042 244 S 697 64.7100000 0.101656846141 244 S 698 21.0600000 0.274574823617 244 S 699 7.4950000 0.448294318924 244 S 700 2.7970000 0.284902610715 244 S 701 0.5215000 0.015194859206 245 S 702 6665.0000000 -0.000293269653 245 S 703 1000.0000000 -0.002318035474 245 S 704 228.0000000 -0.011499786039 245 S 705 64.7100000 -0.046826727010 245 S 706 21.0600000 -0.128466168750 245 S 707 7.4950000 -0.301266272463 245 S 708 2.7970000 -0.255630702330 245 S 709 0.5215000 1.093793361012 246 S 710 0.1596000 1.000000000000 247 P 711 9.4390000 0.056979251590 247 P 712 2.0020000 0.313207211501 247 P 713 0.5456000 0.760376741738 248 P 714 0.1517000 1.000000000000 249 D 715 0.5500000 1.000000000000 H11 250 S 716 13.0100000 0.033498726390 250 S 717 1.9620000 0.234800801174 250 S 718 0.4446000 0.813682957883 251 S 719 0.1220000 1.000000000000 252 P 720 0.7270000 1.000000000000 H11 253 S 721 13.0100000 0.033498726390 253 S 722 1.9620000 0.234800801174 253 S 723 0.4446000 0.813682957883 254 S 724 0.1220000 1.000000000000 255 P 725 0.7270000 1.000000000000 H12 256 S 726 13.0100000 0.033498726390 256 S 727 1.9620000 0.234800801174 256 S 728 0.4446000 0.813682957883 257 S 729 0.1220000 1.000000000000 258 P 730 0.7270000 1.000000000000 H12 259 S 731 13.0100000 0.033498726390 259 S 732 1.9620000 0.234800801174 259 S 733 0.4446000 0.813682957883 260 S 734 0.1220000 1.000000000000 261 P 735 0.7270000 1.000000000000 H12 262 S 736 13.0100000 0.033498726390 262 S 737 1.9620000 0.234800801174 262 S 738 0.4446000 0.813682957883 263 S 739 0.1220000 1.000000000000 264 P 740 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 264 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 565 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 188 CHARGE OF MOLECULE = 1 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 94 NUMBER OF OCCUPIED ORBITALS (BETA ) = 94 TOTAL NUMBER OF ATOMS = 63 THE NUCLEAR REPULSION ENERGY IS 1947.7992992126 $CONTRL OPTIONS --------------- SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE MULT = 1 ICHARG= 1 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 50 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= -5 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 10 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 30000000 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= 30000000 WORDS. TIMLIM= 100000.00 MINUTES, OR 69.44 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- 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 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- MCSCF INPUT PARAMETERS ---------------------- CONVERGER SELECTION: FOCAS = F SOSCF = T FULLNR = F QUD = F JACOBI = F SECULAR EQUATION METHOD CISTEP = ALDET --- GENERAL INPUT OPTIONS: MAXIT = 100 MICIT = 5 ACURCY= 1.000E-05 DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 EKT = F NPUNCH= 2 NWORD = 0 --- INPUT FOR SOSCF CONVERGER: FORS = T NOFO = 1 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 540 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 540 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 19.36 TOTAL CPU TIME = 19.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.4 SECONDS, CPU UTILIZATION IS 99.76% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 1.62 TOTAL CPU TIME = 21.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.0 SECONDS, CPU UTILIZATION IS 99.71% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 540 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 MOREAD ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 94 ORBITALS ARE OCCUPIED ( 25 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 67=A 68=A 69=A 70=A 71=A 72=A 73=A 74=A 75=A 76=A 77=A 78=A 79=A 80=A 81=A 82=A 83=A 84=A 85=A 86=A 87=A 88=A 89=A 90=A 91=A 92=A 93=A 94=A 95=A 96=A 97=A 98=A 99=A 100=A 101=A 102=A 103=A 104=A 105=A 106=A 107=A 108=A 109=A 110=A 111=A 112=A 113=A 114=A 115=A 116=A 117=A 118=A 119=A 120=A 121=A 122=A 123=A 124=A 125=A 126=A 127=A 128=A 129=A 130=A 131=A 132=A 133=A 134=A 135=A 136=A 137=A 138=A 139=A 140=A 141=A 142=A 143=A 144=A 145=A 146=A 147=A 148=A 149=A 150=A 151=A 152=A 153=A 154=A 155=A 156=A 157=A 158=A 159=A 160=A 161=A 162=A 163=A 164=A 165=A 166=A 167=A 168=A 169=A 170=A 171=A 172=A 173=A 174=A 175=A 176=A 177=A 178=A 179=A 180=A 181=A 182=A 183=A 184=A 185=A 186=A 187=A 188=A 189=A 190=A 191=A 192=A 193=A 194=A 195=A 196=A 197=A 198=A 199=A 200=A 201=A 202=A 203=A 204=A 205=A 206=A 207=A 208=A 209=A 210=A 211=A 212=A 213=A 214=A 215=A 216=A 217=A 218=A 219=A 220=A 221=A 222=A 223=A 224=A 225=A 226=A 227=A 228=A 229=A 230=A 231=A 232=A 233=A 234=A 235=A 236=A 237=A 238=A 239=A 240=A 241=A 242=A 243=A 244=A 245=A 246=A 247=A 248=A 249=A 250=A 251=A 252=A 253=A 254=A 255=A 256=A 257=A 258=A 259=A 260=A 261=A 262=A 263=A 264=A 265=A 266=A 267=A 268=A 269=A 270=A 271=A 272=A 273=A 274=A 275=A 276=A 277=A 278=A 279=A 280=A 281=A 282=A 283=A 284=A 285=A 286=A 287=A 288=A 289=A 290=A 291=A 292=A 293=A 294=A 295=A 296=A 297=A 298=A 299=A 300=A 301=A 302=A 303=A 304=A 305=A 306=A 307=A 308=A 309=A 310=A 311=A 312=A 313=A 314=A 315=A 316=A 317=A 318=A 319=A 320=A 321=A 322=A 323=A 324=A 325=A 326=A 327=A 328=A 329=A 330=A 331=A 332=A 333=A 334=A 335=A 336=A 337=A 338=A 339=A 340=A 341=A 342=A 343=A 344=A 345=A 346=A 347=A 348=A 349=A 350=A 351=A 352=A 353=A 354=A 355=A 356=A 357=A 358=A 359=A 360=A 361=A 362=A 363=A 364=A 365=A 366=A 367=A 368=A 369=A 370=A 371=A 372=A 373=A 374=A 375=A 376=A 377=A 378=A 379=A 380=A 381=A 382=A 383=A 384=A 385=A 386=A 387=A 388=A 389=A 390=A 391=A 392=A 393=A 394=A 395=A 396=A 397=A 398=A 399=A 400=A 401=A 402=A 403=A 404=A 405=A 406=A 407=A 408=A 409=A 410=A 411=A 412=A 413=A 414=A 415=A 416=A 417=A 418=A 419=A 420=A 421=A 422=A 423=A 424=A 425=A 426=A 427=A 428=A 429=A 430=A 431=A 432=A 433=A 434=A 435=A 436=A 437=A 438=A 439=A 440=A 441=A 442=A 443=A 444=A 445=A 446=A 447=A 448=A 449=A 450=A 451=A 452=A 453=A 454=A 455=A 456=A 457=A 458=A 459=A 460=A 461=A 462=A 463=A 464=A 465=A 466=A 467=A 468=A 469=A 470=A 471=A 472=A 473=A 474=A 475=A 476=A 477=A 478=A 479=A 480=A 481=A 482=A 483=A 484=A 485=A 486=A 487=A 488=A 489=A 490=A 491=A 492=A 493=A 494=A 495=A 496=A 497=A 498=A 499=A 500=A 501=A 502=A 503=A 504=A 505=A 506=A 507=A 508=A 509=A 510=A 511=A 512=A 513=A 514=A 515=A 516=A 517=A 518=A 519=A 520=A 521=A 522=A 523=A 524=A 525=A 526=A 527=A 528=A 529=A 530=A 531=A 532=A 533=A 534=A 535=A 536=A 537=A 538=A 539=A 540=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 10.75 TOTAL CPU TIME = 31.7 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.8 SECONDS, CPU UTILIZATION IS 99.76% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.11 TOTAL CPU TIME = 31.8 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.9 SECONDS, CPU UTILIZATION IS 99.76% -------------------------------------------------- AMES LABORATORY DETERMINANTAL FULL CI PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- THE POINT GROUP = C1 THE STATE SYMMETRY = A NUMBER OF CORE ORBITALS = 88 NUMBER OF ACTIVE ORBITALS = 12 NUMBER OF ALPHA ELECTRONS = 94 ( 6 ACTIVE) NUMBER OF BETA ELECTRONS = 94 ( 6 ACTIVE) NUMBER OF OCCUPIED ORBITALS = 100 NUMBER OF CI STATES REQUESTED = 3 NUMBER OF CI STARTING VECTORS = 3 MAX. NO. OF CI EXPANSION VECTORS = 10 SIZE OF INITIAL CI GUESS MATRIX = 300 MAX. NO. OF CI ITERS/STATE = 100 CI DIAGONALIZATION CRITERION = 1.00E-05 PURE SPIN STATE AVERAGED 1E- AND 2E- DENSITY MATRIX OPTION=.T. STATE= 1 DM2 WEIGHT= 0.50000 STATE= 2 DM2 WEIGHT= 0.50000 STATE-AVERAGED MCSCF USING IROOT= 0 AS ITS STATE-SPECIFIC E CORRELATION ENERGY ANALYSIS = F SYMMETRIES FOR THE 88 CORE, 12 ACTIVE ARE CORE= A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A ACTIVE= A A A A A A A A A A A A OPENING FILE DAFL30 WITH 81 LOGICAL RECORDS OF 319225 WORDS WITH A MAXIMUM OF 12636 PHYSICAL RECORDS OF 2048 WORDS ------------------------------ CASSCF INTEGRAL TRANSFORMATION ------------------------------ AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE... MEMORY WHICH WOULD BE NEEDED FOR SINGLE PASS TRANSFORMATION = 1097789552 ----- CHOOSING TWO STEPS TRANSFORMATION ----- NUMBER OF WORDS USED = 13701452 NUMBER OF WORDS AVAILABLE = 30000000 ----- NUCLEAR REPULSION ENERGY = 1947.79929921 ----- FROZEN CORE ENERGY = -2916.86116833 ... SYMMETRY ... CPU = 3.80 ... (PQ|RS) -> (PQ|KL) ... CPU = 3518.83 ... (PQ|KL) -> (IJ|KL) ... CPU = 5.34 NUMBER OF (PQ|KL) INTEGRALS WRITTEN 4702322 NUMBER OF (IJ|KL) INTEGRALS WRITTEN 3081 ..... END OF CAS INTEGRAL TRANSFORMATION ..... STEP CPU TIME = 3528.86 TOTAL CPU TIME = 3560.7 ( 59.3 MIN) TOTAL WALL CLOCK TIME= 3572.0 SECONDS, CPU UTILIZATION IS 99.68% -------------------------------------------------- AMES LABORATORY DETERMINANTAL FULL CI PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A IN POINT GROUP C1 WITH SZ= 0.0 IS 853776 WHICH INCLUDES 226512 CSFS WITH S= 0.0 WHICH INCLUDES 382239 CSFS WITH S= 1.0 WHICH INCLUDES 196625 CSFS WITH S= 2.0 WHICH INCLUDES 44044 CSFS WITH S= 3.0 WHICH INCLUDES 4212 CSFS WITH S= 4.0 WHICH INCLUDES 143 CSFS WITH S= 5.0 WHICH INCLUDES 1 CSFS WITH S= 6.0 THE DETERMINANT FULL CI REQUIRES 18124413 WORDS INITIAL CI VECTOR GUESS TIME : 0.9 INITIAL FULL CI ITERATION TIME: 21.7 ITERATION ENERGY GRADIENT 0 -985.2624866972 0.26679951 0 -985.1981275939 0.26425146 0 -985.1490472426 0.28677652 1 -985.3435515271 0.13096883 1 -985.2795751685 0.12644842 1 -985.2395790827 0.14368350 2 -985.3562406776 0.07164711 2 -985.2928420986 0.06584860 2 -985.2543080653 0.08071528 3 -985.3587252631 0.03952336 3 -985.2953730080 0.03684353 3 -985.2572118097 0.04719039 4 -985.3600491097 0.02052386 4 -985.2970160377 0.02579397 4 -985.2591210242 0.03588788 5 -985.3602419171 0.01029433 5 -985.2974239585 0.01550878 5 -985.2598633785 0.02086598 6 -985.3603247105 0.00742299 6 -985.2977128381 0.01536665 6 -985.2603056341 0.02006880 7 -985.3603505467 0.00387296 7 -985.2978540420 0.00943071 7 -985.2605304961 0.01096868 8 -985.3603628497 0.00310530 8 -985.2979472078 0.00906721 8 -985.2606984741 0.01260242 9 -985.3603673027 0.00166032 9 -985.2980005923 0.00615649 9 -985.2607936425 0.00649826 10 -985.3603693416 0.00135012 10 -985.2980381385 0.00618628 10 -985.2608540948 0.00809049 11 -985.3603701802 0.00076892 11 -985.2980605596 0.00409557 11 -985.2608937415 0.00439816 12 -985.3603706158 0.00063145 12 -985.2980759742 0.00395322 12 -985.2609268575 0.00612994 13 -985.3603707996 0.00035156 13 -985.2980856755 0.00277439 13 -985.2609489710 0.00301362 14 -985.3603708868 0.00029376 14 -985.2980926816 0.00281595 14 -985.2609634262 0.00410357 15 -985.3603709266 0.00017131 15 -985.2980971985 0.00191447 15 -985.2609739724 0.00223553 16 -985.3603709481 0.00014614 16 -985.2981004256 0.00190265 16 -985.2609836719 0.00347660 17 -985.3603709579 0.00008268 17 -985.2981025791 0.00134336 17 -985.2609907688 0.00166487 18 -985.3603709627 0.00007150 18 -985.2981041762 0.00139892 18 -985.2609955726 0.00242996 19 -985.3603709650 0.00004290 19 -985.2981052594 0.00096489 19 -985.2609993495 0.00133692 20 -985.3603709663 0.00003792 20 -985.2981060543 0.00098575 20 -985.2610031081 0.00224556 21 -985.3603709670 0.00002219 21 -985.2981066052 0.00070526 21 -985.2610060361 0.00106878 22 -985.3603709673 0.00001951 22 -985.2981070210 0.00074055 22 -985.2610080636 0.00161375 23 -985.3603709675 0.00001223 23 -985.2981073118 0.00052537 23 -985.2610097272 0.00090227 24 -985.3603709676 0.00001091 24 -985.2981075288 0.00053664 24 -985.2610114548 0.00156348 25 -985.3603709676 0.00000662 25 -985.2981076828 0.00039506 25 -985.2610128421 0.00074849 CONVERGED STATE 1 ENERGY= -985.3603709676 IN 25 ITERS 0 -985.2981076828 0.00039506 0 -985.2610128421 0.00074849 1 -985.2981077494 0.00032771 1 -985.2610134021 0.00079927 2 -985.2981080942 0.00026559 2 -985.2610178251 0.00208475 3 -985.2981081225 0.00011225 3 -985.2610191811 0.00061221 4 -985.2981081260 0.00004393 4 -985.2610193259 0.00032197 5 -985.2981081274 0.00002554 5 -985.2610193933 0.00028951 6 -985.2981081287 0.00003745 6 -985.2610194991 0.00024379 7 -985.2981081291 0.00001144 7 -985.2610195308 0.00012900 8 -985.2981081291 0.00000614 8 -985.2610195445 0.00008405 CONVERGED STATE 2 ENERGY= -985.2981081291 IN 34 ITERS 0 -985.2610195445 0.00008405 1 -985.2610195507 0.00009154 2 -985.2610195621 0.00010941 3 -985.2610195752 0.00010533 4 -985.2610195798 0.00004735 5 -985.2610195812 0.00002998 6 -985.2610195824 0.00003014 7 -985.2610195829 0.00002142 8 -985.2610195831 0.00001745 9 -985.2610195834 0.00001107 10 -985.2610195835 0.00001006 11 -985.2610195836 0.00001065 12 -985.2610195837 0.00000553 CONVERGED STATE 3 ENERGY= -985.2610195837 IN 47 ITERS ALL STATES CONVERGED. CI EIGENVECTORS WILL BE LABELED IN GROUP=C1 PRINTING CI COEFFICIENTS LARGER THAN 0.050000 STATE 1 ENERGY= -985.3603709677 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA | BETA | COEFFICIENT --------------|--------------|------------ 111111000000 | 111111000000 | 0.8811206 111110100000 | 111110100000 | -0.0976926 111110010000 | 111110010000 | -0.0871504 101111100000 | 101111100000 | -0.0629774 111110100000 | 111111000000 | -0.0600830 111111000000 | 111110100000 | -0.0600830 111110010000 | 111111000000 | 0.0512081 111111000000 | 111110010000 | 0.0512081 STATE 2 ENERGY= -985.2981081291 S= 1.00 SZ= 0.00 SPACE SYM=A ALPHA | BETA | COEFFICIENT --------------|--------------|------------ 111111000000 | 111110100000 | 0.5938849 111110100000 | 111111000000 | -0.5938849 111111000000 | 111110010000 | -0.1433145 111110010000 | 111111000000 | 0.1433145 111111000000 | 101111100000 | -0.1001806 101111100000 | 111111000000 | 0.1001806 111110100000 | 111110010000 | -0.0682697 111110010000 | 111110100000 | 0.0682697 111111000000 | 101111010000 | -0.0574350 101111010000 | 111111000000 | 0.0574350 STATE 3 ENERGY= -985.2610195837 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA | BETA | COEFFICIENT --------------|--------------|------------ 111110100000 | 111111000000 | 0.6020965 111111000000 | 111110100000 | 0.6020965 111111000000 | 111111000000 | 0.1304909 101111010000 | 111111000000 | -0.0901505 111111000000 | 101111010000 | -0.0901505 111110010000 | 111110100000 | -0.0737922 111110100000 | 111110010000 | -0.0737922 101111100000 | 111110100000 | -0.0703331 111110100000 | 101111100000 | -0.0703331 111110001000 | 101111100000 | -0.0541103 101111100000 | 111110001000 | -0.0541103 111101100000 | 111110010000 | -0.0530050 111110010000 | 111101100000 | -0.0530050 ..... DONE WITH DETERMINANT CI COMPUTATION ..... STEP CPU TIME = 815.17 TOTAL CPU TIME = 4375.9 ( 72.9 MIN) TOTAL WALL CLOCK TIME= 4397.8 SECONDS, CPU UTILIZATION IS 99.50% -------------------------------------------------- ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- 1746551 WORDS WILL BE USED TO FORM THE DENSITIES THE DENSITIES ARE STATE AVERAGED OVER 2 ROOT(S) STATE= 1 ENERGY= -985.3603709677 WEIGHT= 0.50000 S= 0.00 STATE= 3 ENERGY= -985.2610195837 WEIGHT= 0.50000 S= 0.00 SIEVING THE A SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP C1 3081 NONZERO DM2 ELEMENTS WRITTEN IN 1 RECORDS TO FILE 15 ..... DONE WITH 1 AND 2 PARTICLE DENSITY MATRIX ..... STEP CPU TIME = 16.50 TOTAL CPU TIME = 4392.4 ( 73.2 MIN) TOTAL WALL CLOCK TIME= 4414.5 SECONDS, CPU UTILIZATION IS 99.50% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -985.310695276 -0.310695276 0.011320 182 28 9.586E-04 5 0.0000 ----------START APPROXIMATE SECOND ORDER MCSCF---------- 2 -985.313120903 -0.002425627 0.001874 182 28 3.393E-05 1 0.0000 3 -985.313274490 -0.000153587 0.000466 384 27 5.806E-06 1 0.0000 4 -985.313289549 -0.000015060 0.000152 324 42 5.515E-07 1 0.0000 5 -985.313291032 -0.000001482 0.000082 504 76 3.005E-07 1 0.0000 6 -985.313291561 -0.000000529 0.000037 504 76 5.413E-08 1 0.0000 7 -985.313291643 -0.000000082 0.000019 504 26 2.029E-08 1 0.0000 8 -985.313291666 -0.000000023 0.000010 504 26 7.374E-09 1 0.0000 9 -985.313291672 -0.000000006 0.000005 504 76 2.031E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -985.3132916716 AFTER 9 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 35298.52 TOTAL CPU TIME = 39690.9 ( 661.5 MIN) TOTAL WALL CLOCK TIME= 39834.0 SECONDS, CPU UTILIZATION IS 99.64% 18124413 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Jul 12 05:37:03 2006 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 39679.015000 + 12.718000 = 39691.733000 1: 7.843000 + 9.312000 = 17.155000 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info -----