Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: D:\WinGAMESS/gamess.06.exe dft ****************************************************** * 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 Mon Jun 12 13:49:28 2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL RUNTYP=GRADIENT SCFTYP=RHF PP=READ MAXIT=100 nprint=-5 $END INPUT CARD> $SYSTEM MWORDS=20 TIMLIM=100000 $END INPUT CARD> $STATPT NSTEP=100 $END INPUT CARD> $scf dirscf=.t. $end INPUT CARD> $dft dfttyp=b3lyp $end INPUT CARD> $DATA INPUT CARD> rui INPUT CARD>C1 INPUT CARD>Ta 73 -0.181450 0.433400 -1.596000 INPUT CARD> S 1 INPUT CARD> 1 5.274000000 1.000000000 INPUT CARD> S 1 INPUT CARD> 1 3.202500000 1.000000000 INPUT CARD> S 1 INPUT CARD> 1 1.379700000 1.000000000 INPUT CARD> S 1 INPUT CARD> 1 0.5454000000 1.000000000 INPUT CARD> S 1 INPUT CARD> 1 0.6560000000E-01 1.000000000 INPUT CARD> P 1 INPUT CARD> 1 2.635200000 1.000000000 INPUT CARD> P 1 INPUT CARD> 1 1.875100000 1.000000000 INPUT CARD> P 1 INPUT CARD> 1 0.7722000000 1.000000000 INPUT CARD> P 1 INPUT CARD> 1 0.3749000000 1.000000000 INPUT CARD> P 1 INPUT CARD> 1 0.1585000000 1.000000000 INPUT CARD> D 1 INPUT CARD> 1 0.9357000000 1.000000000 INPUT CARD> D 1 INPUT CARD> 1 0.3664000000 1.000000000 INPUT CARD> D 1 INPUT CARD> 1 0.1505000000 1.000000000 INPUT CARD> D 1 INPUT CARD> 1 0.6150000000E-01 1.000000000 INPUT CARD> INPUT CARD>Ta 73 -0.914150 -0.351900 1.113700 INPUT CARD> S 1 INPUT CARD> 1 5.274000000 1.000000000 INPUT CARD> S 1 INPUT CARD> 1 3.202500000 1.000000000 INPUT CARD> S 1 INPUT CARD> 1 1.379700000 1.000000000 INPUT CARD> S 1 INPUT CARD> 1 0.5454000000 1.000000000 INPUT CARD> S 1 INPUT CARD> 1 0.6560000000E-01 1.000000000 INPUT CARD> P 1 ..... DONE SETTING UP THE RUN ..... 20000000 WORDS OF MEMORY AVAILABLE GRID-BASED DFT OPTIONS ---------------------- DFTTYP=B3LYP QOP = 0.000 PFTYP =NONE NRAD = 96 NTHE = 12 NPHI = 24 NRAD0 = 24 NTHE0 = 8 NPHI0 = 16 SWOFF= 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 RUN TITLE --------- rui THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z TA 73.0 -0.3428907805 0.8190072431 -3.0160026764 TA 73.0 -1.7274930117 -0.6649945751 2.1045878325 SI 14.0 2.7169535388 -1.5764094190 -8.0513665433 P 15.0 3.0557814084 3.9056856714 -5.8898979585 P 15.0 0.6350424182 -1.8082787977 6.5454439037 SI 14.0 3.9817471424 2.4643916606 1.6245974316 SI 14.0 -2.8382739473 2.3693384434 7.8291347671 SI 14.0 -3.3749561278 -5.9242909715 5.3452789289 SI 14.0 -2.1655314956 6.1503021996 -6.5454439037 N 7.0 -4.2092701514 -3.5024181456 3.3005954102 N 7.0 -2.9637517528 -0.7381269708 -1.3878147654 C 6.0 0.1747051676 0.7402056694 8.7847691991 H 1.0 1.5848186996 1.9091901654 8.7229751593 H 1.0 0.0344874993 0.0776677381 10.4898689578 N 7.0 1.4224912373 -1.9367801648 -5.0525603734 H 1.0 -5.8785596026 -3.7027007545 2.3971155257 N 7.0 -2.4988791599 3.1403466464 -5.2643986566 N 7.0 -2.8435651800 2.2308215285 4.5387438773 H 1.0 -5.1068484215 1.1368553748 8.9046836514 N 7.0 1.1688900097 1.4707737362 0.3051907470 H 1.0 5.6666117153 4.6687324588 -5.9707687822 C 6.0 1.3179893901 6.8032025284 -6.5297591780 H 1.0 1.8250028726 7.4816141580 -8.1575691438 H 1.0 1.7070839710 8.0534452419 -5.2481470131 H 1.0 -5.6126600383 -6.9762787522 6.6522814521 H 1.0 -2.8495650600 4.9819885564 8.8272256729 H 1.0 -4.2121085198 2.3751115563 -5.6139356034 H 1.0 -3.9028718694 3.6047789332 3.7431144344 H 1.0 4.7963740007 4.9946043671 0.7547357725 H 1.0 -3.1111428210 6.2695552478 -9.1748634450 H 1.0 5.2771883221 -2.6916690051 -8.2051543339 C 6.0 2.7925425784 1.9107019462 -8.7545335833 H 1.0 4.2160731649 2.2631358429 -9.8530313000 H 1.0 1.2645101447 2.3657479640 -9.6580115780 C 6.0 -1.2355973371 -4.4752490841 7.7675296999 H 1.0 -2.2498132747 -3.8901899183 9.1806667936 H 1.0 -0.0943918131 -5.7612076188 8.3964305086 H 1.0 3.1965659945 -2.6998345111 6.7666533381 H 1.0 1.3721697239 -3.7354345880 -4.4159891669 H 1.0 6.0178305182 0.5952901423 1.1967237838 H 1.0 -3.4543227295 8.0790510290 -4.9830090084 H 1.0 1.1801168718 -2.8873369031 -9.9857543150 H 1.0 -2.0838556487 -8.0308384499 4.0346424626 H 1.0 0.7440796077 -3.1278744549 1.6355578424 H 1.0 3.4858830433 2.6800093958 4.3686685384 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ TA TA SI P 1 TA 0.0000000 2.9147932 * 3.3658151 2.8662572 * 2 TA 2.9147932 * 0.0000000 5.8861828 5.4912852 3 SI 3.3658151 5.8861828 0.0000000 3.1234961 4 P 2.8662572 * 5.4912852 3.1234961 0.0000000 5 P 5.2726942 2.7297482 * 7.8034357 7.3543663 6 SI 3.4678254 3.4546348 5.5890752 4.0785247 7 SI 5.9458303 3.4785686 9.1445105 7.9431622 8 SI 5.9063512 3.3832769 8.1205098 8.6015646 9 SI 3.5182002 5.8320806 4.9019221 3.0274374 10 N 4.5374602 2.0928023 * 7.1104790 7.3349034 11 N 1.8288855 * 1.9608541 * 4.6548367 4.6756195 12 C 6.2508430 3.7499879 9.0933101 8.0890887 13 H 6.3215790 4.1465651 9.0859853 7.8433599 14 H 7.1605439 4.5512031 9.9523176 9.0438033 15 N 2.0398053 * 4.1923601 1.7389201 * 3.2406729 16 H 4.7446671 2.7263973 * 7.2475019 7.6022088 17 N 2.0557829 * 4.4076882 4.0028993 2.9855750 * 18 N 4.2768781 2.0871655 * 7.5567782 6.4020394 19 H 6.7953258 4.1298889 9.9856367 9.0607538 20 N 1.9615714 * 2.1291327 * 4.7776787 3.6612136 21 H 4.0875354 6.4449534 3.8170948 1.4400249 * 22 C 3.7759532 6.2523782 4.5672100 1.8197041 * 23 H 4.5988456 7.1839457 4.8168109 2.3334504 * 24 H 4.1506512 6.3029925 5.3342531 2.3328699 * 25 H 7.1392399 4.6013582 9.3880625 9.9122300 26 H 6.7742106 4.6837814 10.0248798 8.4108437 27 H 2.6000629 * 4.5825394 4.4137154 3.9330736 28 H 4.3029515 2.6799580 * 7.6644266 6.2904982 29 H 4.0323904 4.6258084 5.9175564 3.6802200 30 H 4.5920652 7.0447881 5.2060961 3.9033712 31 H 4.4538190 6.6823952 1.4800187 * 3.8821616 32 C 3.5083085 6.3718182 1.8828676 * 1.8525279 * 33 H 4.4152103 7.2341565 2.3804428 * 2.3517552 * 34 H 3.7077327 6.6199255 2.3802099 * 2.3534257 * 35 C 6.3745686 3.6212474 8.7636515 8.7783046 36 H 6.9917841 4.1243790 9.5686796 9.4075591 37 H 6.9723919 4.3709429 9.1034826 9.2790533 38 H 5.8115700 3.7464025 7.8679568 7.5552170 39 H 2.6797661 * 4.1517129 2.3478899 * 4.2133169 40 H 4.0389742 4.1802515 5.3218302 4.4259172 41 H 4.3074625 6.0259861 6.2775542 4.1201430 42 H 4.2543342 6.6846079 1.4800184 * 4.3133404 43 H 6.0581510 4.0338360 7.6827176 8.6531885 44 H 3.2790375 1.8630074 * 5.2953638 5.5864533 45 H 4.5106333 3.4899391 6.9595485 5.4719450 P SI SI SI 1 TA 5.2726942 3.4678254 5.9458303 5.9063512 2 TA 2.7297482 * 3.4546348 3.4785686 3.3832769 3 SI 7.8034357 5.5890752 9.1445105 8.1205098 4 P 7.3543663 4.0785247 7.9431622 8.6015646 5 P 0.0000000 3.8767742 2.9541305 * 3.1065022 6 SI 3.8767742 0.0000000 4.8792899 6.2239557 7 SI 2.9541305 * 4.8792899 0.0000000 4.5901927 8 SI 3.1065022 6.2239557 4.5901927 0.0000000 9 SI 8.2414760 5.7513691 7.8734885 8.9905299 10 N 3.2130479 5.4354658 3.9904605 1.7344004 * 11 N 4.6445106 4.3499113 5.1475714 4.5026714 12 C 1.8117086 * 4.3872096 1.8817705 * 4.3907589 13 H 2.3345830 * 3.9755436 2.4002978 * 5.2217656 14 H 2.3353420 * 5.2883410 2.4008568 * 4.5556789 15 N 6.1519055 4.4433417 7.5328311 6.4166054 16 H 4.2076904 6.1679340 4.6017075 2.3603418 * 17 N 6.9759681 5.0178087 6.9431253 7.3990339 18 N 3.0140761 3.9291791 1.7427444 * 4.3456613 19 H 3.6359190 6.2020968 1.4800181 * 4.2836760 20 N 3.7410226 1.7261463 * 4.5359633 5.3112107 21 H 7.9186552 4.2790607 8.6639363 9.4959679 22 C 8.2928164 5.0871088 8.2509494 9.5403094 23 H 9.2249530 5.9285532 9.2182649 10.4381439 24 H 8.1550259 4.8397658 7.9197284 9.6627377 25 H 4.2910181 7.6035334 5.1962609 1.4800183 * 26 H 4.2154124 5.4194306 1.4800184 * 6.0647250 27 H 7.2720226 5.7858122 7.1508197 7.2881615 28 H 4.0212914 4.3622894 2.3280939 * 5.1209705 29 H 5.2152344 1.4800183 * 5.6803916 7.6147484 30 H 9.5605997 7.1275424 9.2329239 10.0347693 31 H 8.1964422 5.9137102 9.8797967 8.6779211 32 C 8.4100057 5.5360930 9.2709453 9.1385382 33 H 9.1397687 6.0758991 10.0743187 9.9795354 34 H 8.8606886 6.1414291 9.5050772 9.3971528 35 C 1.8411656 * 5.6280908 3.7201103 1.8742049 * 36 H 2.3428360 * 6.1781809 3.4030097 2.3732708 * 37 H 2.3418035 * 6.0366372 4.5508164 2.3723568 * 38 H 1.4400242 * 3.8787819 4.2083625 3.9459143 39 H 5.9024095 4.7841963 7.5755406 5.8595157 40 H 4.2122096 1.4800182 * 5.9297778 6.4364116 41 H 8.3231932 6.0446775 7.4298325 9.2078882 42 H 8.7712943 6.9257638 10.0564616 8.6145824 43 H 3.8312133 6.5402050 5.8719840 1.4800181 * 44 H 2.6910213 * 3.4194864 4.7747215 3.2855231 45 H 3.0403696 1.4800226 * 3.8183835 5.8463637 SI N N C 1 TA 3.5182002 4.5374602 1.8288855 * 6.2508430 2 TA 5.8320806 2.0928023 * 1.9608541 * 3.7499879 3 SI 4.9019221 7.1104790 4.6548367 9.0933101 4 P 3.0274374 7.3349034 4.6756195 8.0890887 5 P 8.2414760 3.2130479 4.6445106 1.8117086 * 6 SI 5.7513691 5.4354658 4.3499113 4.3872096 7 SI 7.8734885 3.9904605 5.1475714 1.8817705 * 8 SI 8.9905299 1.7344004 * 4.5026714 4.3907589 9 SI 0.0000000 7.3762140 4.5732902 8.6914248 10 N 7.3762140 0.0000000 2.9545825 * 4.3410361 11 N 4.5732902 2.9545825 * 0.0000000 5.6875316 12 C 8.6914248 4.3410361 5.6875316 0.0000000 13 H 8.6172543 5.0828342 6.0318281 0.9698194 * 14 H 9.6408900 4.8068449 6.4969160 0.9708611 * 15 N 4.7479766 5.3950956 3.0904249 7.4873422 16 H 7.3102656 1.0100102 * 2.9752047 * 5.2167202 17 N 1.7400222 * 5.8067622 2.9122335 * 7.6737607 18 N 6.2317508 3.1868686 3.5082974 2.8673704 * 19 H 8.7353114 3.8790645 5.6511558 2.8034669 * 20 N 4.7315533 4.1878518 2.6365689 * 4.5344465 21 H 4.2290423 8.3713589 5.9097697 8.5870364 22 C 1.8755166 * 8.0843371 5.3351080 8.7370643 23 H 2.3839834 * 8.9859057 6.1786036 9.6886111 24 H 2.3843580 * 8.2256382 5.6503299 8.4129929 25 H 10.0176730 2.6601888 * 5.5645296 5.2274900 26 H 8.1663525 5.4063581 6.1956648 2.7568426 * 27 H 2.3252659 * 5.6504194 2.8551428 * 8.0120957 28 H 5.6834837 3.7717367 3.5917538 3.7512172 29 H 5.3730749 6.6890688 5.2298747 5.3950436 30 H 1.4800180 * 8.4060005 5.5441883 10.0949338 31 H 6.1786780 7.9028771 5.7533405 9.5614378 32 C 3.6446749 7.9138698 5.1420065 9.4046318 33 H 4.3242257 8.8111733 6.0847872 10.1240277 34 H 3.1651751 8.0657991 5.1823826 9.8142940 35 C 9.4459003 2.8859637 * 5.3121840 2.9092574 * 36 H 9.8735051 3.2862324 5.8482589 2.7737969 * 37 H 10.1711295 3.6663197 6.0148629 3.4494724 38 H 8.9223889 4.3477670 5.5068301 2.6479128 * 39 H 5.6693063 5.0411583 3.2168540 7.4032880 40 H 6.6467429 5.9355450 4.9957993 5.0685554 41 H 1.4800188 * 7.5455272 5.0454965 8.4764254 42 H 5.4149087 7.5942173 5.1771635 10.1307038 43 H 9.3628437 2.6755027 * 4.8315042 5.4120118 44 H 6.7244914 2.7724195 * 2.8299699 * 4.3119814 45 H 6.7581398 5.2540286 4.9193151 3.0959665 H H N H 1 TA 6.3215790 7.1605439 2.0398053 * 4.7446671 2 TA 4.1465651 4.5512031 4.1923601 2.7263973 * 3 SI 9.0859853 9.9523176 1.7389201 * 7.2475019 4 P 7.8433599 9.0438033 3.2406729 7.6022088 5 P 2.3345830 * 2.3353420 * 6.1519055 4.2076904 6 SI 3.9755436 5.2883410 4.4433417 6.1679340 7 SI 2.4002978 * 2.4008568 * 7.5328311 4.6017075 8 SI 5.2217656 4.5556789 6.4166054 2.3603418 * 9 SI 8.6172543 9.6408900 4.7479766 7.3102656 10 N 5.0828342 4.8068449 5.3950956 1.0100102 * 11 N 6.0318281 6.4969160 3.0904249 2.9752047 * 12 C 0.9698194 * 0.9708611 * 7.4873422 5.2167202 13 H 0.0000000 1.5769051 * 7.5689592 5.9684962 14 H 1.5769051 * 0.0000000 8.3259556 5.6685720 15 N 7.5689592 8.3259556 0.0000000 5.5983224 16 H 5.9684962 5.6685720 5.5983224 0.0000000 17 N 7.7382825 8.5980295 3.3966106 5.7226632 18 N 3.2284940 3.6790246 5.9766877 3.7044089 19 H 3.5658823 2.9017074 * 8.3147231 4.3109367 20 N 4.4659644 5.4727081 3.3627220 4.7569336 21 H 8.2010902 9.5215340 4.1831273 8.7497400 22 C 8.4778830 9.7078852 4.6909208 8.2295725 23 H 9.4077889 10.6593601 5.2521807 9.1017740 24 H 8.0768307 9.3784744 5.2897573 8.4370006 25 H 6.1494638 5.1949876 7.7029964 2.8444669 * 26 H 2.8554356 * 3.1366646 8.5124915 5.9387022 27 H 8.1871854 8.8965437 3.7663247 5.3938142 28 H 4.0227490 4.5355772 6.1810137 4.0686234 29 H 4.8305132 6.2975349 5.1073655 7.3381209 30 H 10.0599012 11.0360567 5.4196421 8.2152988 31 H 9.4863500 10.3786086 2.6652571 * 8.1617082 32 C 9.2707552 10.3333821 2.9169508 * 8.0438002 33 H 9.9298922 11.0507557 3.6848339 8.9735561 34 H 9.7312763 10.7500552 3.3362050 8.0805835 35 C 3.7279284 2.8864811 * 7.0574068 3.7789065 36 H 3.6870667 2.5199027 * 7.8469401 4.0722423 37 H 4.1587199 3.2830986 7.4424700 4.5424813 38 H 2.7834941 * 2.9735615 * 6.3374009 5.3563745 39 H 7.5681485 8.1725554 1.0100097 * 5.2650488 40 H 4.6742376 5.8552661 4.3179721 6.7236288 41 H 8.3889889 9.4009628 5.8951634 7.4678298 42 H 10.2226720 10.9650183 2.6616461 * 7.5549240 43 H 6.1312396 5.5979150 6.0799972 3.1668528 44 H 4.6226698 4.9972337 3.6127684 3.5407354 45 H 2.5471074 * 3.9654203 5.6582854 6.0871210 N N H N 1 TA 2.0557829 * 4.2768781 6.7953258 1.9615714 * 2 TA 4.4076882 2.0871655 * 4.1298889 2.1291327 * 3 SI 4.0028993 7.5567782 9.9856367 4.7776787 4 P 2.9855750 * 6.4020394 9.0607538 3.6612136 5 P 6.9759681 3.0140761 3.6359190 3.7410226 6 SI 5.0178087 3.9291791 6.2020968 1.7261463 * 7 SI 6.9431253 1.7427444 * 1.4800181 * 4.5359633 8 SI 7.3990339 4.3456613 4.2836760 5.3112107 9 SI 1.7400222 * 6.2317508 8.7353114 4.7315533 10 N 5.8067622 3.1868686 3.8790645 4.1878518 11 N 2.9122335 * 3.5082974 5.6511558 2.6365689 * 12 C 7.6737607 2.8673704 * 2.8034669 * 4.5344465 13 H 7.7382825 3.2284940 3.5658823 4.4659644 14 H 8.5980295 3.6790246 2.9017074 * 5.4727081 15 N 3.3966106 5.9766877 8.3147231 3.3627220 16 H 5.7226632 3.7044089 4.3109367 4.7569336 17 N 0.0000000 5.2130714 7.6972714 3.6378898 18 N 5.2130714 0.0000000 2.6659529 * 3.1127338 19 H 7.6972714 2.6659529 * 0.0000000 5.6363631 20 N 3.6378898 3.1127338 5.6363631 0.0000000 21 H 4.4118965 7.2714495 9.8974635 4.4224818 22 C 2.8783612 * 6.7090194 9.3412609 4.5881092 23 H 3.5856589 7.6787743 10.3077833 5.5039265 24 H 3.4224691 6.4895901 9.0823144 4.5663053 25 H 8.4345111 5.2092554 4.4637005 6.6438130 26 H 7.5226692 2.6962104 * 2.3598207 * 5.3208421 27 H 1.0100101 * 5.4216948 7.7253380 4.2600914 28 H 4.8303821 1.0100101 * 3.0938547 3.4333804 29 H 5.1001534 4.7427357 7.0873745 2.6867467 * 30 H 2.6700413 * 7.5664204 10.0012746 6.0617574 31 H 5.3738901 8.4101648 10.7831778 5.4643802 32 C 3.4168714 7.6425253 10.2453850 4.8761434 33 H 4.3287745 8.4827415 11.1005854 5.6277854 34 H 3.0886429 7.8211315 10.4058107 5.2937704 35 C 8.0153207 4.0294685 3.6576608 5.2070409 36 H 8.5023222 4.0773020 3.0632919 5.7775285 37 H 8.7215969 4.9162882 4.5202491 5.7815029 38 H 7.6920609 4.2911718 4.9708325 4.2087374 39 H 4.1995870 6.1155098 8.2517249 3.7206643 40 H 5.8151201 5.0858420 7.1676549 2.6497743 * 41 H 2.6660690 * 5.9220252 8.2625047 5.1034333 42 H 4.4951787 8.4228432 10.7485357 5.9139388 43 H 7.6947501 5.4516287 5.7215391 5.6691112 44 H 5.2229762 3.7424209 5.4292005 2.5432407 * 45 H 6.0062264 3.3590299 5.2061950 2.5566743 * H C H H 1 TA 4.0875354 3.7759532 4.5988456 4.1506512 2 TA 6.4449534 6.2523782 7.1839457 6.3029925 3 SI 3.8170948 4.5672100 4.8168109 5.3342531 4 P 1.4400249 * 1.8197041 * 2.3334504 * 2.3328699 * 5 P 7.9186552 8.2928164 9.2249530 8.1550259 6 SI 4.2790607 5.0871088 5.9285532 4.8397658 7 SI 8.6639363 8.2509494 9.2182649 7.9197284 8 SI 9.4959679 9.5403094 10.4381439 9.6627377 9 SI 4.2290423 1.8755166 * 2.3839834 * 2.3843580 * 10 N 8.3713589 8.0843371 8.9859057 8.2256382 11 N 5.9097697 5.3351080 6.1786036 5.6503299 12 C 8.5870364 8.7370643 9.6886111 8.4129929 13 H 8.2010902 8.4778830 9.4077889 8.0768307 14 H 9.5215340 9.7078852 10.6593601 9.3784744 15 N 4.1831273 4.6909208 5.2521807 5.2897573 16 H 8.7497400 8.2295725 9.1017740 8.4370006 17 N 4.4118965 2.8783612 * 3.5856589 3.4224691 18 N 7.2714495 6.7090194 7.6787743 6.4895901 19 H 9.8974635 9.3412609 10.3077833 9.0823144 20 N 4.4224818 4.5881092 5.5039265 4.5663053 21 H 0.0000000 2.5804621 * 2.7726241 * 2.7829050 * 22 C 2.5804621 * 0.0000000 0.9710179 * 0.9695693 * 23 H 2.7726241 * 0.9710179 * 0.0000000 1.5702957 * 24 H 2.7829050 * 0.9695693 * 1.5702957 * 0.0000000 25 H 10.8728819 10.7368773 11.6380644 10.8589886 26 H 9.0364517 8.4754690 9.4155336 7.9958842 27 H 5.3699665 3.7801448 4.3954583 4.3448679 28 H 7.2376774 6.3284652 7.2839219 6.0822018 29 H 3.5927947 4.3776123 5.1426512 3.9221575 30 H 5.0168077 2.7445159 * 2.7430330 * 3.4219678 31 H 4.0756832 5.5155094 5.6850371 6.1926631 32 C 2.5716246 * 2.9492074 * 3.0087607 3.7867157 33 H 2.5357984 * 3.3491207 3.1673071 4.1339437 34 H 3.2739780 2.8731852 * 2.8367833 * 3.8156827 35 C 9.4661177 9.7307732 10.6618727 9.6860456 36 H 10.1167140 10.2323690 11.1822613 10.1306437 37 H 9.8771926 10.3514748 11.2640360 10.3191523 38 H 7.8958996 8.7054298 9.5878316 8.5688652 39 H 5.0615906 5.6879498 6.2619058 6.2564405 40 H 4.3665697 5.8046963 6.5349439 5.6930957 41 H 5.1793826 2.7392368 * 3.2751772 2.7349339 * 42 H 5.1126007 5.4448576 5.5820872 6.3152673 43 H 9.4877378 9.8037552 10.6437711 10.0299065 44 H 6.3252645 6.8103296 7.6618393 6.9669693 45 H 5.6899367 6.2719496 7.1531095 5.9050367 H H H H 1 TA 7.1392399 6.7742106 2.6000629 * 4.3029515 2 TA 4.6013582 4.6837814 4.5825394 2.6799580 * 3 SI 9.3880625 10.0248798 4.4137154 7.6644266 4 P 9.9122300 8.4108437 3.9330736 6.2904982 5 P 4.2910181 4.2154124 7.2720226 4.0212914 6 SI 7.6035334 5.4194306 5.7858122 4.3622894 7 SI 5.1962609 1.4800184 * 7.1508197 2.3280939 * 8 SI 1.4800183 * 6.0647250 7.2881615 5.1209705 9 SI 10.0176730 8.1663525 2.3252659 * 5.6834837 10 N 2.6601888 * 5.4063581 5.6504194 3.7717367 11 N 5.5645296 6.1956648 2.8551428 * 3.5917538 12 C 5.2274900 2.7568426 * 8.0120957 3.7512172 13 H 6.1494638 2.8554356 * 8.1871854 4.0227490 14 H 5.1949876 3.1366646 8.8965437 4.5355772 15 N 7.7029964 8.5124915 3.7663247 6.1810137 16 H 2.8444669 * 5.9387022 5.3938142 4.0686234 17 N 8.4345111 7.5226692 1.0100101 * 4.8303821 18 N 5.2092554 2.6962104 * 5.4216948 1.0100101 * 19 H 4.4637005 2.3598207 * 7.7253380 3.0938547 20 N 6.6438130 5.3208421 4.2600914 3.4333804 21 H 10.8728819 9.0364517 5.3699665 7.2376774 22 C 10.7368773 8.4754690 3.7801448 6.3284652 23 H 11.6380644 9.4155336 4.3954583 7.2839219 24 H 10.8589886 7.9958842 4.3448679 6.0822018 25 H 0.0000000 6.5959611 8.1957603 5.8770943 26 H 6.5959611 0.0000000 7.7988496 2.8425414 * 27 H 8.1957603 7.7988496 0.0000000 4.9967923 28 H 5.8770943 2.8425414 * 4.9967923 0.0000000 29 H 8.9559412 5.8837666 6.0003771 4.9227395 30 H 11.0013929 9.5516342 2.8526053 * 6.9923925 31 H 10.0081685 10.7805642 5.8553274 8.6416425 32 C 10.4100854 9.9054354 4.0696507 7.5561189 33 H 11.2802435 10.6661369 4.9927170 8.4099644 34 H 10.5914082 10.1164841 3.6026048 7.6287322 35 C 2.7321953 * 5.1077857 8.1095559 4.9809362 36 H 2.7611399 * 4.7093854 8.5652347 4.9774778 37 H 3.1293011 5.8734581 8.8460590 5.8898064 38 H 5.1822509 5.2867976 8.0935151 5.2730052 39 H 7.1350194 8.6823660 4.4260865 6.4437140 40 H 7.8909551 6.6115056 6.5712757 5.6491119 41 H 10.1334522 7.4964100 3.0631654 5.1947187 42 H 9.7530324 10.9999243 4.6096854 8.4745416 43 H 2.3910727 * 7.3494477 7.5934320 6.2340000 44 H 4.7445063 6.0429226 5.4841202 4.4703601 45 H 7.1241149 4.2767129 6.6727640 3.9543464 H H H C 1 TA 4.0323904 4.5920652 4.4538190 3.5083085 2 TA 4.6258084 7.0447881 6.6823952 6.3718182 3 SI 5.9175564 5.2060961 1.4800187 * 1.8828676 * 4 P 3.6802200 3.9033712 3.8821616 1.8525279 * 5 P 5.2152344 9.5605997 8.1964422 8.4100057 6 SI 1.4800183 * 7.1275424 5.9137102 5.5360930 7 SI 5.6803916 9.2329239 9.8797967 9.2709453 8 SI 7.6147484 10.0347693 8.6779211 9.1385382 9 SI 5.3730749 1.4800180 * 6.1786780 3.6446749 10 N 6.6890688 8.4060005 7.9028771 7.9138698 11 N 5.2298747 5.5441883 5.7533405 5.1420065 12 C 5.3950436 10.0949338 9.5614378 9.4046318 13 H 4.8305132 10.0599012 9.4863500 9.2707552 14 H 6.2975349 11.0360567 10.3786086 10.3333821 15 N 5.1073655 5.4196421 2.6652571 * 2.9169508 * 16 H 7.3381209 8.2152988 8.1617082 8.0438002 17 N 5.1001534 2.6700413 * 5.3738901 3.4168714 18 N 4.7427357 7.5664204 8.4101648 7.6425253 19 H 7.0873745 10.0012746 10.7831778 10.2453850 20 N 2.6867467 * 6.0617574 5.4643802 4.8761434 21 H 3.5927947 5.0168077 4.0756832 2.5716246 * 22 C 4.3776123 2.7445159 * 5.5155094 2.9492074 * 23 H 5.1426512 2.7430330 * 5.6850371 3.0087607 24 H 3.9221575 3.4219678 6.1926631 3.7867157 25 H 8.9559412 11.0013929 10.0081685 10.4100854 26 H 5.8837666 9.5516342 10.7805642 9.9054354 27 H 6.0003771 2.8526053 * 5.8553274 4.0696507 28 H 4.9227395 6.9923925 8.6416425 7.5561189 29 H 0.0000000 6.7509260 6.2521259 5.3953247 30 H 6.7509260 0.0000000 6.5157166 3.8897149 31 H 6.2521259 6.5157166 0.0000000 2.7829441 * 32 C 5.3953247 3.8897149 2.7829441 * 0.0000000 33 H 5.8046280 4.4337160 2.8196536 * 0.9696148 * 34 H 5.9825180 3.1135902 3.5017721 0.9697413 * 35 C 7.0051972 10.6627991 9.1766746 9.6127616 36 H 7.4759213 11.1113085 10.0454371 10.3256993 37 H 7.4462324 11.3814994 9.3753806 10.0592149 38 H 5.2360993 10.2388496 7.9988792 8.5708342 39 H 5.6667731 6.3246489 2.9318707 * 3.8422526 40 H 2.4273768 * 7.9041663 5.2850997 5.5792529 41 H 5.5628970 2.4228975 * 7.5327395 5.0562396 42 H 7.3049549 5.3685059 2.3662459 * 2.7566528 * 43 H 7.9861510 10.3162100 8.0689436 8.9519605 44 H 4.8260153 7.8496740 5.7380719 6.2059983 45 H 2.3745408 * 8.1951234 7.2973663 6.9660912 H H C H 1 TA 4.4152103 3.7077327 6.3745686 6.9917841 2 TA 7.2341565 6.6199255 3.6212474 4.1243790 3 SI 2.3804428 * 2.3802099 * 8.7636515 9.5686796 4 P 2.3517552 * 2.3534257 * 8.7783046 9.4075591 5 P 9.1397687 8.8606886 1.8411656 * 2.3428360 * 6 SI 6.0758991 6.1414291 5.6280908 6.1781809 7 SI 10.0743187 9.5050772 3.7201103 3.4030097 8 SI 9.9795354 9.3971528 1.8742049 * 2.3732708 * 9 SI 4.3242257 3.1651751 9.4459003 9.8735051 10 N 8.8111733 8.0657991 2.8859637 * 3.2862324 11 N 6.0847872 5.1823826 5.3121840 5.8482589 12 C 10.1240277 9.8142940 2.9092574 * 2.7737969 * 13 H 9.9298922 9.7312763 3.7279284 3.6870667 14 H 11.0507557 10.7500552 2.8864811 * 2.5199027 * 15 N 3.6848339 3.3362050 7.0574068 7.8469401 16 H 8.9735561 8.0805835 3.7789065 4.0722423 17 N 4.3287745 3.0886429 8.0153207 8.5023222 18 N 8.4827415 7.8211315 4.0294685 4.0773020 19 H 11.1005854 10.4058107 3.6576608 3.0632919 20 N 5.6277854 5.2937704 5.2070409 5.7775285 21 H 2.5357984 * 3.2739780 9.4661177 10.1167140 22 C 3.3491207 2.8731852 * 9.7307732 10.2323690 23 H 3.1673071 2.8367833 * 10.6618727 11.1822613 24 H 4.1339437 3.8156827 9.6860456 10.1306437 25 H 11.2802435 10.5914082 2.7321953 * 2.7611399 * 26 H 10.6661369 10.1164841 5.1077857 4.7093854 27 H 4.9927170 3.6026048 8.1095559 8.5652347 28 H 8.4099644 7.6287322 4.9809362 4.9774778 29 H 5.8046280 5.9825180 7.0051972 7.4759213 30 H 4.4337160 3.1135902 10.6627991 11.1113085 31 H 2.8196536 * 3.5017721 9.1766746 10.0454371 32 C 0.9696148 * 0.9697413 * 9.6127616 10.3256993 33 H 0.0000000 1.5662472 * 10.3914394 11.1247201 34 H 1.5662472 * 0.0000000 9.9942975 10.6676546 35 C 10.3914394 9.9942975 0.0000000 0.9711354 * 36 H 11.1247201 10.6676546 0.9711354 * 0.0000000 37 H 10.7933098 10.5019608 0.9687783 * 1.5663625 * 38 H 9.1943597 9.1528175 2.5814914 * 3.2148315 39 H 4.5408237 4.2569939 6.6048848 7.4464051 40 H 5.9898827 6.3402823 5.8329179 6.5287866 41 H 5.7086664 4.6364161 9.5414845 9.8336353 42 H 3.1645514 2.7855761 * 9.5183710 10.3172172 43 H 9.7363220 9.2687527 2.7647273 * 3.4963393 44 H 6.9623602 6.6515590 3.4835629 4.3144399 45 H 7.5389412 7.5169440 4.8799886 5.2711223 H H H H 1 TA 6.9723919 5.8115700 2.6797661 * 4.0389742 2 TA 4.3709429 3.7464025 4.1517129 4.1802515 3 SI 9.1034826 7.8679568 2.3478899 * 5.3218302 4 P 9.2790533 7.5552170 4.2133169 4.4259172 5 P 2.3418035 * 1.4400242 * 5.9024095 4.2122096 6 SI 6.0366372 3.8787819 4.7841963 1.4800182 * 7 SI 4.5508164 4.2083625 7.5755406 5.9297778 8 SI 2.3723568 * 3.9459143 5.8595157 6.4364116 9 SI 10.1711295 8.9223889 5.6693063 6.6467429 10 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5.2850997 32 C 10.0592149 8.5708342 3.8422526 5.5792529 33 H 10.7933098 9.1943597 4.5408237 5.9898827 34 H 10.5019608 9.1528175 4.2569939 6.3402823 35 C 0.9687783 * 2.5814914 * 6.6048848 5.8329179 36 H 1.5663625 * 3.2148315 7.4464051 6.5287866 37 H 0.0000000 2.5300308 * 6.9079962 6.0242618 38 H 2.5300308 * 0.0000000 6.0208276 3.7359125 39 H 6.9079962 6.0208276 0.0000000 4.4852224 40 H 6.0242618 3.7359125 4.4852224 0.0000000 41 H 10.3406610 9.1422665 6.7601977 7.1764993 42 H 9.8686694 8.9295331 2.9830974 * 6.7057424 43 H 2.8068544 * 4.2256829 5.3393901 6.4399196 44 H 3.8650549 3.0179832 3.2355564 3.4240254 45 H 5.2995821 3.1206546 5.8639887 2.4144663 * H H H H 1 TA 4.3074625 4.2543342 6.0581510 3.2790375 2 TA 6.0259861 6.6846079 4.0338360 1.8630074 * 3 SI 6.2775542 1.4800184 * 7.6827176 5.2953638 4 P 4.1201430 4.3133404 8.6531885 5.5864533 5 P 8.3231932 8.7712943 3.8312133 2.6910213 * 6 SI 6.0446775 6.9257638 6.5402050 3.4194864 7 SI 7.4298325 10.0564616 5.8719840 4.7747215 8 SI 9.2078882 8.6145824 1.4800181 * 3.2855231 9 SI 1.4800188 * 5.4149087 9.3628437 6.7244914 10 N 7.5455272 7.5942173 2.6755027 * 2.7724195 * 11 N 5.0454965 5.1771635 4.8315042 2.8299699 * 12 C 8.4764254 10.1307038 5.4120118 4.3119814 13 H 8.3889889 10.2226720 6.1312396 4.6226698 14 H 9.4009628 10.9650183 5.5979150 4.9972337 15 N 5.8951634 2.6616461 * 6.0799972 3.6127684 16 H 7.4678298 7.5549240 3.1668528 3.5407354 17 N 2.6660690 * 4.4951787 7.6947501 5.2229762 18 N 5.9220252 8.4228432 5.4516287 3.7424209 19 H 8.2625047 10.7485357 5.7215391 5.4292005 20 N 5.1034333 5.9139388 5.6691112 2.5432407 * 21 H 5.1793826 5.1126007 9.4877378 6.3252645 22 C 2.7392368 * 5.4448576 9.8037552 6.8103296 23 H 3.2751772 5.5820872 10.6437711 7.6618393 24 H 2.7349339 * 6.3152673 10.0299065 6.9669693 25 H 10.1334522 9.7530324 2.3910727 * 4.7445063 26 H 7.4964100 10.9999243 7.3494477 6.0429226 27 H 3.0631654 4.6096854 7.5934320 5.4841202 28 H 5.1947187 8.4745416 6.2340000 4.4703601 29 H 5.5628970 7.3049549 7.9861510 4.8260153 30 H 2.4228975 * 5.3685059 10.3162100 7.8496740 31 H 7.5327395 2.3662459 * 8.0689436 5.7380719 32 C 5.0562396 2.7566528 * 8.9519605 6.2059983 33 H 5.7086664 3.1645514 9.7363220 6.9623602 34 H 4.6364161 2.7855761 * 9.2687527 6.6515590 35 C 9.5414845 9.5183710 2.7647273 * 3.4835629 36 H 9.8336353 10.3172172 3.4963393 4.3144399 37 H 10.3406610 9.8686694 2.8068544 * 3.8650549 38 H 9.1422665 8.9295331 4.2256829 3.0179832 39 H 6.7601977 2.9830974 * 5.3393901 3.2355564 40 H 7.1764993 6.7057424 6.4399196 3.4240254 41 H 0.0000000 6.8337081 9.7965668 7.2369161 42 H 6.8337081 0.0000000 8.0893298 6.1553775 43 H 9.7965668 8.0893298 0.0000000 3.2531225 44 H 7.2369161 6.1553775 3.2531225 0.0000000 45 H 6.7926652 8.2382099 6.3909152 3.6936001 H 1 TA 4.5106333 2 TA 3.4899391 3 SI 6.9595485 4 P 5.4719450 5 P 3.0403696 6 SI 1.4800226 * 7 SI 3.8183835 8 SI 5.8463637 9 SI 6.7581398 10 N 5.2540286 11 N 4.9193151 12 C 3.0959665 13 H 2.5471074 * 14 H 3.9654203 15 N 5.6582854 16 H 6.0871210 17 N 6.0062264 18 N 3.3590299 19 H 5.2061950 20 N 2.5566743 * 21 H 5.6899367 22 C 6.2719496 23 H 7.1531095 24 H 5.9050367 25 H 7.1241149 26 H 4.2767129 27 H 6.6727640 28 H 3.9543464 29 H 2.3745408 * 30 H 8.1951234 31 H 7.2973663 32 C 6.9660912 33 H 7.5389412 34 H 7.5169440 35 C 4.8799886 36 H 5.2711223 37 H 5.2995821 38 H 3.1206546 39 H 5.8639887 40 H 2.4144663 * 41 H 6.7926652 42 H 8.2382099 43 H 6.3909152 44 H 3.6936001 45 H 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) TA 1 S 1 5.2740000 1.000000000000 2 S 2 3.2025000 1.000000000000 3 S 3 1.3797000 1.000000000000 4 S 4 0.5454000 1.000000000000 5 S 5 0.0656000 1.000000000000 6 P 6 2.6352000 1.000000000000 7 P 7 1.8751000 1.000000000000 8 P 8 0.7722000 1.000000000000 9 P 9 0.3749000 1.000000000000 10 P 10 0.1585000 1.000000000000 11 D 11 0.9357000 1.000000000000 12 D 12 0.3664000 1.000000000000 13 D 13 0.1505000 1.000000000000 14 D 14 0.0615000 1.000000000000 TA 15 S 15 5.2740000 1.000000000000 16 S 16 3.2025000 1.000000000000 17 S 17 1.3797000 1.000000000000 18 S 18 0.5454000 1.000000000000 19 S 19 0.0656000 1.000000000000 20 P 20 2.6352000 1.000000000000 21 P 21 1.8751000 1.000000000000 22 P 22 0.7722000 1.000000000000 23 P 23 0.3749000 1.000000000000 24 P 24 0.1585000 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0.163986247350 54 S 83 36.2260000 0.625950944158 54 S 84 15.2110000 0.262196395486 55 S 85 4.7138000 1.000000000000 56 S 86 1.7827000 1.000000000000 57 S 87 0.3425000 1.000000000000 58 S 88 0.1246000 1.000000000000 59 P 89 384.8400000 0.003239994020 59 P 90 90.5520000 0.024924953996 59 P 91 28.8060000 0.105696804916 59 P 92 10.6880000 0.263228514161 59 P 93 4.2521000 0.719051672850 60 P 94 4.2521000 -1.612717667822 60 P 95 1.7405000 1.205067060009 61 P 96 0.5979000 1.000000000000 62 P 97 0.2292000 1.000000000000 63 P 98 0.0838000 1.000000000000 64 D 99 0.5500000 1.000000000000 SI 65 S 100 69379.2300000 0.000757000258 65 S 101 10354.9400000 0.005932002023 65 S 102 2333.8800000 0.031088010602 65 S 103 657.1400000 0.124967042617 65 S 104 214.3000000 0.386897131941 65 S 105 77.6290000 0.554888189230 66 S 106 77.6290000 0.177881167031 66 S 107 30.6310000 0.627765589472 66 S 108 12.8010000 0.247623232518 67 S 109 3.9269000 1.000000000000 68 S 110 1.4523000 1.000000000000 69 S 111 0.2562000 1.000000000000 70 S 112 0.0943000 1.000000000000 71 P 113 335.4800000 0.008866002454 71 P 114 78.9000000 0.068299018904 71 P 115 24.9880000 0.290958080531 71 P 116 9.2197000 0.732116202635 72 P 117 3.6211000 0.619879149113 72 P 118 1.4513000 0.439148105638 73 P 119 0.5050000 1.000000000000 74 P 120 0.1863000 1.000000000000 75 P 121 0.0654000 1.000000000000 76 D 122 0.4500000 1.000000000000 SI 77 S 123 69379.2300000 0.000757000258 77 S 124 10354.9400000 0.005932002023 77 S 125 2333.8800000 0.031088010602 77 S 126 657.1400000 0.124967042617 77 S 127 214.3000000 0.386897131941 77 S 128 77.6290000 0.554888189230 78 S 129 77.6290000 0.177881167031 78 S 130 30.6310000 0.627765589472 78 S 131 12.8010000 0.247623232518 79 S 132 3.9269000 1.000000000000 80 S 133 1.4523000 1.000000000000 81 S 134 0.2562000 1.000000000000 82 S 135 0.0943000 1.000000000000 83 P 136 335.4800000 0.008866002454 83 P 137 78.9000000 0.068299018904 83 P 138 24.9880000 0.290958080531 83 P 139 9.2197000 0.732116202635 84 P 140 3.6211000 0.619879149113 84 P 141 1.4513000 0.439148105638 85 P 142 0.5050000 1.000000000000 86 P 143 0.1863000 1.000000000000 87 P 144 0.0654000 1.000000000000 88 D 145 0.4500000 1.000000000000 SI 89 S 146 69379.2300000 0.000757000258 89 S 147 10354.9400000 0.005932002023 89 S 148 2333.8800000 0.031088010602 89 S 149 657.1400000 0.124967042617 89 S 150 214.3000000 0.386897131941 89 S 151 77.6290000 0.554888189230 90 S 152 77.6290000 0.177881167031 90 S 153 30.6310000 0.627765589472 90 S 154 12.8010000 0.247623232518 91 S 155 3.9269000 1.000000000000 92 S 156 1.4523000 1.000000000000 93 S 157 0.2562000 1.000000000000 94 S 158 0.0943000 1.000000000000 95 P 159 335.4800000 0.008866002454 95 P 160 78.9000000 0.068299018904 95 P 161 24.9880000 0.290958080531 95 P 162 9.2197000 0.732116202635 96 P 163 3.6211000 0.619879149113 96 P 164 1.4513000 0.439148105638 97 P 165 0.5050000 1.000000000000 98 P 166 0.1863000 1.000000000000 99 P 167 0.0654000 1.000000000000 100 D 168 0.4500000 1.000000000000 SI 101 S 169 69379.2300000 0.000757000258 101 S 170 10354.9400000 0.005932002023 101 S 171 2333.8800000 0.031088010602 101 S 172 657.1400000 0.124967042617 101 S 173 214.3000000 0.386897131941 101 S 174 77.6290000 0.554888189230 102 S 175 77.6290000 0.177881167031 102 S 176 30.6310000 0.627765589472 102 S 177 12.8010000 0.247623232518 103 S 178 3.9269000 1.000000000000 104 S 179 1.4523000 1.000000000000 105 S 180 0.2562000 1.000000000000 106 S 181 0.0943000 1.000000000000 107 P 182 335.4800000 0.008866002454 107 P 183 78.9000000 0.068299018904 107 P 184 24.9880000 0.290958080531 107 P 185 9.2197000 0.732116202635 108 P 186 3.6211000 0.619879149113 108 P 187 1.4513000 0.439148105638 109 P 188 0.5050000 1.000000000000 110 P 189 0.1863000 1.000000000000 111 P 190 0.0654000 1.000000000000 112 D 191 0.4500000 1.000000000000 N 113 S 192 6293.4800000 0.001969788147 113 S 193 949.0440000 0.014961285923 113 S 194 218.7760000 0.073500530843 113 S 195 63.6916000 0.248936765774 113 S 196 18.8282000 0.602459433142 113 S 197 2.7202300 0.256201758938 114 L 198 30.6331000 0.111906079519 0.038311918640 114 L 199 7.0261400 0.921666654920 0.237403115502 114 L 200 2.1120500 -0.002569191826 0.817592397779 115 L 201 0.6840090 1.000000000000 1.000000000000 116 L 202 0.2008780 1.000000000000 1.000000000000 117 D 203 0.9130000 1.000000000000 N 118 S 204 6293.4800000 0.001969788147 118 S 205 949.0440000 0.014961285923 118 S 206 218.7760000 0.073500530843 118 S 207 63.6916000 0.248936765774 118 S 208 18.8282000 0.602459433142 118 S 209 2.7202300 0.256201758938 119 L 210 30.6331000 0.111906079519 0.038311918640 119 L 211 7.0261400 0.921666654920 0.237403115502 119 L 212 2.1120500 -0.002569191826 0.817592397779 120 L 213 0.6840090 1.000000000000 1.000000000000 121 L 214 0.2008780 1.000000000000 1.000000000000 122 D 215 0.9130000 1.000000000000 C 123 S 216 4563.2400000 0.001966650249 123 S 217 682.0240000 0.015230601932 123 S 218 154.9730000 0.076126909656 123 S 219 44.4553000 0.260801033080 123 S 220 13.0290000 0.616462078191 123 S 221 1.8277300 0.221006028032 124 L 222 20.9642000 0.114660080729 0.040248692673 124 L 223 4.8033100 0.919999647749 0.237593956746 124 L 224 1.4593300 -0.003030682134 0.815853851473 125 L 225 0.4834560 1.000000000000 1.000000000000 126 L 226 0.1455850 1.000000000000 1.000000000000 127 D 227 0.6260000 1.000000000000 H 128 S 228 33.8650000 0.025493814541 128 S 229 5.0947900 0.190373108582 128 S 230 1.1587900 0.852161486043 129 S 231 0.3258400 1.000000000000 130 S 232 0.1027410 1.000000000000 131 P 233 0.7500000 1.000000000000 H 132 S 234 33.8650000 0.025493814541 132 S 235 5.0947900 0.190373108582 132 S 236 1.1587900 0.852161486043 133 S 237 0.3258400 1.000000000000 134 S 238 0.1027410 1.000000000000 135 P 239 0.7500000 1.000000000000 N 136 S 240 6293.4800000 0.001969788147 136 S 241 949.0440000 0.014961285923 136 S 242 218.7760000 0.073500530843 136 S 243 63.6916000 0.248936765774 136 S 244 18.8282000 0.602459433142 136 S 245 2.7202300 0.256201758938 137 L 246 30.6331000 0.111906079519 0.038311918640 137 L 247 7.0261400 0.921666654920 0.237403115502 137 L 248 2.1120500 -0.002569191826 0.817592397779 138 L 249 0.6840090 1.000000000000 1.000000000000 139 L 250 0.2008780 1.000000000000 1.000000000000 140 D 251 0.9130000 1.000000000000 H 141 S 252 33.8650000 0.025493814541 141 S 253 5.0947900 0.190373108582 141 S 254 1.1587900 0.852161486043 142 S 255 0.3258400 1.000000000000 143 S 256 0.1027410 1.000000000000 144 P 257 0.7500000 1.000000000000 N 145 S 258 6293.4800000 0.001969788147 145 S 259 949.0440000 0.014961285923 145 S 260 218.7760000 0.073500530843 145 S 261 63.6916000 0.248936765774 145 S 262 18.8282000 0.602459433142 145 S 263 2.7202300 0.256201758938 146 L 264 30.6331000 0.111906079519 0.038311918640 146 L 265 7.0261400 0.921666654920 0.237403115502 146 L 266 2.1120500 -0.002569191826 0.817592397779 147 L 267 0.6840090 1.000000000000 1.000000000000 148 L 268 0.2008780 1.000000000000 1.000000000000 149 D 269 0.9130000 1.000000000000 N 150 S 270 6293.4800000 0.001969788147 150 S 271 949.0440000 0.014961285923 150 S 272 218.7760000 0.073500530843 150 S 273 63.6916000 0.248936765774 150 S 274 18.8282000 0.602459433142 150 S 275 2.7202300 0.256201758938 151 L 276 30.6331000 0.111906079519 0.038311918640 151 L 277 7.0261400 0.921666654920 0.237403115502 151 L 278 2.1120500 -0.002569191826 0.817592397779 152 L 279 0.6840090 1.000000000000 1.000000000000 153 L 280 0.2008780 1.000000000000 1.000000000000 154 D 281 0.9130000 1.000000000000 H 155 S 282 33.8650000 0.025493814541 155 S 283 5.0947900 0.190373108582 155 S 284 1.1587900 0.852161486043 156 S 285 0.3258400 1.000000000000 157 S 286 0.1027410 1.000000000000 158 P 287 0.7500000 1.000000000000 N 159 S 288 6293.4800000 0.001969788147 159 S 289 949.0440000 0.014961285923 159 S 290 218.7760000 0.073500530843 159 S 291 63.6916000 0.248936765774 159 S 292 18.8282000 0.602459433142 159 S 293 2.7202300 0.256201758938 160 L 294 30.6331000 0.111906079519 0.038311918640 160 L 295 7.0261400 0.921666654920 0.237403115502 160 L 296 2.1120500 -0.002569191826 0.817592397779 161 L 297 0.6840090 1.000000000000 1.000000000000 162 L 298 0.2008780 1.000000000000 1.000000000000 163 D 299 0.9130000 1.000000000000 H 164 S 300 33.8650000 0.025493814541 164 S 301 5.0947900 0.190373108582 164 S 302 1.1587900 0.852161486043 165 S 303 0.3258400 1.000000000000 166 S 304 0.1027410 1.000000000000 167 P 305 0.7500000 1.000000000000 C 168 S 306 4563.2400000 0.001966650249 168 S 307 682.0240000 0.015230601932 168 S 308 154.9730000 0.076126909656 168 S 309 44.4553000 0.260801033080 168 S 310 13.0290000 0.616462078191 168 S 311 1.8277300 0.221006028032 169 L 312 20.9642000 0.114660080729 0.040248692673 169 L 313 4.8033100 0.919999647749 0.237593956746 169 L 314 1.4593300 -0.003030682134 0.815853851473 170 L 315 0.4834560 1.000000000000 1.000000000000 171 L 316 0.1455850 1.000000000000 1.000000000000 172 D 317 0.6260000 1.000000000000 H 173 S 318 33.8650000 0.025493814541 173 S 319 5.0947900 0.190373108582 173 S 320 1.1587900 0.852161486043 174 S 321 0.3258400 1.000000000000 175 S 322 0.1027410 1.000000000000 176 P 323 0.7500000 1.000000000000 H 177 S 324 33.8650000 0.025493814541 177 S 325 5.0947900 0.190373108582 177 S 326 1.1587900 0.852161486043 178 S 327 0.3258400 1.000000000000 179 S 328 0.1027410 1.000000000000 180 P 329 0.7500000 1.000000000000 H 181 S 330 33.8650000 0.025493814541 181 S 331 5.0947900 0.190373108582 181 S 332 1.1587900 0.852161486043 182 S 333 0.3258400 1.000000000000 183 S 334 0.1027410 1.000000000000 184 P 335 0.7500000 1.000000000000 H 185 S 336 33.8650000 0.025493814541 185 S 337 5.0947900 0.190373108582 185 S 338 1.1587900 0.852161486043 186 S 339 0.3258400 1.000000000000 187 S 340 0.1027410 1.000000000000 188 P 341 0.7500000 1.000000000000 H 189 S 342 33.8650000 0.025493814541 189 S 343 5.0947900 0.190373108582 189 S 344 1.1587900 0.852161486043 190 S 345 0.3258400 1.000000000000 191 S 346 0.1027410 1.000000000000 192 P 347 0.7500000 1.000000000000 H 193 S 348 33.8650000 0.025493814541 193 S 349 5.0947900 0.190373108582 193 S 350 1.1587900 0.852161486043 194 S 351 0.3258400 1.000000000000 195 S 352 0.1027410 1.000000000000 196 P 353 0.7500000 1.000000000000 H 197 S 354 33.8650000 0.025493814541 197 S 355 5.0947900 0.190373108582 197 S 356 1.1587900 0.852161486043 198 S 357 0.3258400 1.000000000000 199 S 358 0.1027410 1.000000000000 200 P 359 0.7500000 1.000000000000 H 201 S 360 33.8650000 0.025493814541 201 S 361 5.0947900 0.190373108582 201 S 362 1.1587900 0.852161486043 202 S 363 0.3258400 1.000000000000 203 S 364 0.1027410 1.000000000000 204 P 365 0.7500000 1.000000000000 H 205 S 366 33.8650000 0.025493814541 205 S 367 5.0947900 0.190373108582 205 S 368 1.1587900 0.852161486043 206 S 369 0.3258400 1.000000000000 207 S 370 0.1027410 1.000000000000 208 P 371 0.7500000 1.000000000000 C 209 S 372 4563.2400000 0.001966650249 209 S 373 682.0240000 0.015230601932 209 S 374 154.9730000 0.076126909656 209 S 375 44.4553000 0.260801033080 209 S 376 13.0290000 0.616462078191 209 S 377 1.8277300 0.221006028032 210 L 378 20.9642000 0.114660080729 0.040248692673 210 L 379 4.8033100 0.919999647749 0.237593956746 210 L 380 1.4593300 -0.003030682134 0.815853851473 211 L 381 0.4834560 1.000000000000 1.000000000000 212 L 382 0.1455850 1.000000000000 1.000000000000 213 D 383 0.6260000 1.000000000000 H 214 S 384 33.8650000 0.025493814541 214 S 385 5.0947900 0.190373108582 214 S 386 1.1587900 0.852161486043 215 S 387 0.3258400 1.000000000000 216 S 388 0.1027410 1.000000000000 217 P 389 0.7500000 1.000000000000 H 218 S 390 33.8650000 0.025493814541 218 S 391 5.0947900 0.190373108582 218 S 392 1.1587900 0.852161486043 219 S 393 0.3258400 1.000000000000 220 S 394 0.1027410 1.000000000000 221 P 395 0.7500000 1.000000000000 C 222 S 396 4563.2400000 0.001966650249 222 S 397 682.0240000 0.015230601932 222 S 398 154.9730000 0.076126909656 222 S 399 44.4553000 0.260801033080 222 S 400 13.0290000 0.616462078191 222 S 401 1.8277300 0.221006028032 223 L 402 20.9642000 0.114660080729 0.040248692673 223 L 403 4.8033100 0.919999647749 0.237593956746 223 L 404 1.4593300 -0.003030682134 0.815853851473 224 L 405 0.4834560 1.000000000000 1.000000000000 225 L 406 0.1455850 1.000000000000 1.000000000000 226 D 407 0.6260000 1.000000000000 H 227 S 408 33.8650000 0.025493814541 227 S 409 5.0947900 0.190373108582 227 S 410 1.1587900 0.852161486043 228 S 411 0.3258400 1.000000000000 229 S 412 0.1027410 1.000000000000 230 P 413 0.7500000 1.000000000000 H 231 S 414 33.8650000 0.025493814541 231 S 415 5.0947900 0.190373108582 231 S 416 1.1587900 0.852161486043 232 S 417 0.3258400 1.000000000000 233 S 418 0.1027410 1.000000000000 234 P 419 0.7500000 1.000000000000 H 235 S 420 33.8650000 0.025493814541 235 S 421 5.0947900 0.190373108582 235 S 422 1.1587900 0.852161486043 236 S 423 0.3258400 1.000000000000 237 S 424 0.1027410 1.000000000000 238 P 425 0.7500000 1.000000000000 H 239 S 426 33.8650000 0.025493814541 239 S 427 5.0947900 0.190373108582 239 S 428 1.1587900 0.852161486043 240 S 429 0.3258400 1.000000000000 241 S 430 0.1027410 1.000000000000 242 P 431 0.7500000 1.000000000000 H 243 S 432 33.8650000 0.025493814541 243 S 433 5.0947900 0.190373108582 243 S 434 1.1587900 0.852161486043 244 S 435 0.3258400 1.000000000000 245 S 436 0.1027410 1.000000000000 246 P 437 0.7500000 1.000000000000 H 247 S 438 33.8650000 0.025493814541 247 S 439 5.0947900 0.190373108582 247 S 440 1.1587900 0.852161486043 248 S 441 0.3258400 1.000000000000 249 S 442 0.1027410 1.000000000000 250 P 443 0.7500000 1.000000000000 H 251 S 444 33.8650000 0.025493814541 251 S 445 5.0947900 0.190373108582 251 S 446 1.1587900 0.852161486043 252 S 447 0.3258400 1.000000000000 253 S 448 0.1027410 1.000000000000 254 P 449 0.7500000 1.000000000000 H 255 S 450 33.8650000 0.025493814541 255 S 451 5.0947900 0.190373108582 255 S 452 1.1587900 0.852161486043 256 S 453 0.3258400 1.000000000000 257 S 454 0.1027410 1.000000000000 258 P 455 0.7500000 1.000000000000 H 259 S 456 33.8650000 0.025493814541 259 S 457 5.0947900 0.190373108582 259 S 458 1.1587900 0.852161486043 260 S 459 0.3258400 1.000000000000 261 S 460 0.1027410 1.000000000000 262 P 461 0.7500000 1.000000000000 H 263 S 462 33.8650000 0.025493814541 263 S 463 5.0947900 0.190373108582 263 S 464 1.1587900 0.852161486043 264 S 465 0.3258400 1.000000000000 265 S 466 0.1027410 1.000000000000 266 P 467 0.7500000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 266 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 623 NUMBER OF ELECTRONS = 338 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 169 NUMBER OF OCCUPIED ORBITALS (BETA ) = 169 TOTAL NUMBER OF ATOMS = 45 THE NUCLEAR REPULSION ENERGY IS 7225.1197474225 NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS, OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW AFTER REMOVAL OF THE CORE CHARGES. $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=GRADIENT EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =READ RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 100 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= -5 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 20000000 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= 20000000 WORDS. TIMLIM= 100000.00 MINUTES, OR 69.44 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F -------------- ECP POTENTIALS -------------- PARAMETERS FOR "TA-CRENB" ON ATOM 1 WITH ZCORE 60 AND LMAX 4 ARE FOR L= 4 COEFF N ZETA 1 -0.45041 2 0.97380 2 -7.63837 2 2.72210 3 -43.87856 2 7.14250 4 -97.77507 2 18.33260 5 -287.56149 2 63.04660 6 -46.50050 1 201.99899 FOR L= 0 COEFF N ZETA 1 -40.60096 2 2.10870 2 126.83788 2 2.46820 3 -235.24431 2 3.29310 4 445.97168 2 4.87940 5 -389.18530 2 7.62050 6 355.67026 2 12.02050 7 28.51910 1 35.52090 8 6.77081 0 30.82360 FOR L= 1 COEFF N ZETA 1 -0.09473 2 0.57340 2 59.86339 2 2.51550 3 -192.32298 2 3.03670 4 388.45581 2 4.18940 5 -359.23679 2 6.30660 6 300.74194 2 9.71700 7 34.81594 1 25.63400 8 5.73218 0 34.21420 FOR L= 2 COEFF N ZETA 1 -0.03178 2 0.37210 2 37.44373 2 1.78380 3 -120.92506 2 2.09550 4 226.60716 2 2.76590 5 -243.61963 2 3.95750 6 210.83656 2 5.68820 7 53.84715 1 15.65960 8 6.98263 0 43.08680 FOR L= 3 COEFF N ZETA 1 26.30928 2 0.76930 2 -63.06319 2 0.85350 3 55.48676 2 1.00040 4 -12.49589 2 1.13390 5 24.29886 2 3.51350 6 89.15798 2 10.11850 7 32.28345 1 26.51480 8 1.07911 0 58.97980 PARAMETERS FOR "TA-CRENB" ON ATOM 2 ARE THE SAME AS ATOM 1 THE ECP RUN REMOVES 120 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 218 NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 109 NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 109 THE ADJUSTED NUCLEAR REPULSION ENERGY= 2909.4339170733 ECP ANGULAR INTS......... 0.00 SECONDS ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 623 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 623 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.81 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 94.53% -------------------------------- SINGLE POINT ENERGY AND GRADIENT -------------------------------- ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 30.81 TOTAL CPU TIME = 31.6 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.7 SECONDS, CPU UTILIZATION IS 99.71% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 2933343 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 109 ORBITALS ARE OCCUPIED ( 53 CORE ORBITALS). 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 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 39.00 TOTAL CPU TIME = 70.6 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 70.8 SECONDS, CPU UTILIZATION IS 99.71% ---------------------- 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 = 0.36 TOTAL CPU TIME = 71.0 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 71.2 SECONDS, CPU UTILIZATION IS 99.72% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 DFT SWITCH OFF THRESHOLD= 5.00E-03 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM 96 12 24 TO THE COARSER GRID 24 8 16 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.723E-08 GRID CHANGE THRESHOLD =.300E-03 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -2729.3117084511 -2729.3117084511 0.621959743 2.192070594 -347216783 512027585 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -2733.6137732053 -4.3020647542 0.432293474 0.075784783 -317390874 511922349 3 2 0 -2733.6953525786 -0.0815793733 0.252996431 0.130241334 -374000006 517877591 4 3 0 -2734.2225266575 -0.5271740789 0.125550829 0.006619716 -462395303 524420204 5 4 0 -2734.2312182340 -0.0086915765 0.014224956 0.004584750 -646362152 532883647 6 5 0 -2734.2331168704 -0.0018986364 0.016029815 0.001946000 -847500073 540837622 7 6 0 -2734.2334569647 -0.0003400942 0.002102156 0.000503031 -1008593292 546465598 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 8 7 0 -2741.8150340309 -7.5815770662 0.346746908 0.087769065 -315657042 510449751 9 8 0 -2741.9477375452 -0.1327035143 0.394567191 0.038960024 -412400382 520385359 10 9 0 -2741.7653130897 0.1824244554 0.227256145 0.084269254 -453438820 523378256 11 10 0 -2742.0126118640 -0.2472987743 0.062861000 0.012462507 -511621836 526944079 12 11 0 -2742.0205469859 -0.0079351218 0.009932143 0.005633730 -726042772 536726532 13 12 0 -2742.0224112994 -0.0018643135 0.010854413 0.001835064 -883008988 542796177 14 13 0 -2742.0225422480 -0.0001309486 0.001162094 0.000812802 -1088281773 549371979 15 14 0 -2742.0225667073 -0.0000244594 0.001412569 0.000157447 -1336169554 557278133 16 15 0 -2742.0225690234 -0.0000023160 0.000136770 0.000035823 -1617714331 564950998 DFT CODE IS SWITCHING BACK TO THE FINER GRID * * * INITIATING DIIS PROCEDURE * * * 17 16 0 -2742.1517422494 -0.1291732260 0.194787105 0.010869266 -308689281 509658989 18 17 0 -2742.1560370708 -0.0042948213 0.009846081 0.002044907 -616807585 531703865 19 18 0 -2742.1548513871 0.0011856836 0.007964261 0.005876496 -911691097 543379912 20 19 0 -2742.1563100885 -0.0014587014 0.004392572 0.000926105 -1008114482 547231928 21 20 0 -2742.1563532937 -0.0000432051 0.000983574 0.000663095 -1234723546 554355497 22 21 0 -2742.1563675719 -0.0000142782 0.000298560 0.000186327 -1443765516 560808744 23 22 0 -2742.1563692577 -0.0000016859 0.000289021 0.000034817 -1693359872 567726950 24 23 0 -2742.1563693679 -0.0000001102 0.000184262 0.000017980 -1956654056 575224401 25 24 0 -2742.1563694013 -0.0000000333 0.000051662 0.000011335 2140659834 580789493 26 25 0 -2742.1563694003 0.0000000010 0.000012095 0.000002396 1874322427 588201981 27 26 0 -2742.1563693969 0.0000000034 0.000009801 0.000000863 1597793104 595432486 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 36262.6 SECONDS ( 1343.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1158.7, LAST ITERATION= 1419.3 TIME TO SOLVE SCF EQUATIONS= 352.9 SECONDS ( 13.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -2742.1563693969 AFTER 27 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -191.8000579482 TOTAL ELECTRON NUMBER = 218.0002910199 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 36748.86 TOTAL CPU TIME = 36819.8 ( 613.7 MIN) TOTAL WALL CLOCK TIME= 36925.5 SECONDS, CPU UTILIZATION IS 99.71% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 127.77 TOTAL CPU TIME = 36947.6 ( 615.8 MIN) TOTAL WALL CLOCK TIME= 37053.4 SECONDS, CPU UTILIZATION IS 99.71% GRID DFT GRADIENT REQUIRES 3309090 WORDS OF MEMORY. STEP CPU TIME = 8284.02 TOTAL CPU TIME = 45231.6 ( 753.9 MIN) TOTAL WALL CLOCK TIME= 45363.4 SECONDS, CPU UTILIZATION IS 99.71% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1717.94 TOTAL CPU TIME = 46949.6 ( 782.5 MIN) TOTAL WALL CLOCK TIME= 47085.6 SECONDS, CPU UTILIZATION IS 99.71% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -2742.1563693969 2.627816877E-03 1.050877692E-02 9.410621476E-03 8.393864748E-03 1.922800793E-02 1.967029880E-02 3.935940738E-03 9.484348479E-03-1.018340393E-02-8.331952708E-03 7.275598031E-03-1.053867461E-02-7.444035026E-03 5.559012229E-03 1.354548194E-02 1.064380968E-02 1.902595714E-03-1.788048711E-03 3.720785297E-03-6.363345031E-03 1.842603971E-02 1.204639836E-02-7.606459726E-03 1.645673837E-02 4.937751158E-03 9.728124459E-03-7.652888063E-03-1.510250189E-02-4.243128896E-04-8.544199484E-03 6.215678608E-03 1.772683689E-03-1.768418993E-02 7.294790401E-02 3.313923864E-02 7.652471361E-02-8.421462446E-02-7.362305433E-02 8.255994922E-03 7.400314338E-03 4.043811636E-02-1.050670731E-01-1.332272967E-03-1.052279962E-02 2.421673196E-03 9.290886086E-04-2.605326224E-04 4.643957127E-03-1.181570876E-02-9.094498542E-03 4.316158851E-03-4.490211515E-03 4.005533478E-03-8.014673099E-03 4.187176060E-04 4.610514648E-03-5.910071176E-03-5.354216298E-03-6.767497914E-03 1.244275598E-03 8.878904136E-03 2.653350157E-03-4.045521091E-04 4.584594210E-02 1.001706807E-01 -6.614755304E-03-3.003532736E-02-4.253635657E-02 9.922909830E-02-2.538942700E-02 -7.428127612E-02-8.231387344E-02 2.620802292E-03 3.072670012E-03-3.370210273E-03 -1.098885356E-03-4.121997464E-03-1.374785103E-03 6.197362701E-03 3.617423910E-03 -4.328884666E-03 2.745711875E-03-3.579025125E-03 6.016014013E-03-2.547256970E-03 -2.361619752E-03 3.714918850E-03 2.797571564E-03-1.103219763E-03 2.793498359E-03 -4.804868549E-03-7.059415413E-04 8.922503388E-04-1.364026466E-02 4.018320628E-02 -1.078073492E-01-8.799861413E-02-2.171012418E-02 6.829125130E-02 9.552226518E-02 -2.771295498E-02 5.292467362E-02 4.539487729E-04-3.490484518E-02 1.080990458E-01 6.258011356E-02-3.761264238E-02-8.342307499E-02-7.223884647E-02 7.948664112E-02 -4.023791775E-02 9.618976037E-03-4.936038631E-03-1.135227374E-03 3.204048347E-03 3.293949596E-03-2.634033088E-03-4.853139404E-03-6.692228602E-05-1.448510216E-04 2.104859380E-03-4.726616152E-03 1.289261576E-03 1.439929658E-03-1.376463593E-04 5.001801479E-03-3.390613429E-03 4.522920665E-03-1.697701376E-03 1.188347411E-02 -7.905467355E-03-7.426533963E-03-6.029212794E-03-1.588198493E-03-4.870795520E-03 0.000000000E+00 0.000000000E+00 0.000000000E+00 ..... END OF SINGLE POINT GRADIENT ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 46949.6 ( 782.5 MIN) TOTAL WALL CLOCK TIME= 47085.7 SECONDS, CPU UTILIZATION IS 99.71% 4443378 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue Jun 13 02:54:14 2006 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 46945.140000 + 4.640000 = 46949.780000 1: 0.031000 + 0.031000 = 0.062000 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info -----