Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
E:\WinGAMESS/gamess.06.exe semi
******************************************************
* 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 19 07:48:52 2006
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=gradient nprint=-5 $END
INPUT CARD> $SYSTEM TIMLIM=300000 MEMORY=100000000 $END
INPUT CARD> $BASIS GBASIS=PM3 $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $scf soscf=.f. $end
INPUT CARD> $DATA
INPUT CARD>540-carbon fullerene PM3
INPUT CARD> C1
INPUT CARD> C 6.0 -0.9502501 -5.701202 11.05954
INPUT CARD> C 6.0 -0.9502534 -4.316603 11.05995
INPUT CARD> C 6.0 0.366632 -3.888721 11.05994
INPUT CARD> C 6.0 1.180695 -5.008749 11.05927
INPUT CARD> C 6.0 0.3667214 -6.128831 11.05913
INPUT CARD> C 6.0 -1.94101 -6.420517 10.41655
INPUT CARD> C 6.0 -3.05633 -5.71241 9.957234
INPUT CARD> C 6.0 -3.056236 -4.305001 9.957632
INPUT CARD> C 6.0 -1.941038 -3.59693 10.4175
INPUT CARD> C 6.0 -1.612049 -2.317381 9.958374
INPUT CARD> C 6.0 -0.2734255 -1.882379 9.95845
INPUT CARD> C 6.0 0.7450068 -2.724089 10.41748
INPUT CARD> C 6.0 2.063338 -2.641326 9.957647
INPUT CARD> C 6.0 2.890899 -3.779783 9.957079
INPUT CARD> C 6.0 2.405089 -5.008367 10.41635
INPUT CARD> C 6.0 2.891165 -6.236416 9.955856
INPUT CARD> C 6.0 2.06371 -7.375009 9.955254
INPUT CARD> C 6.0 0.7452176 -7.292803 10.41542
INPUT CARD> C 6.0 -0.273272 -8.134322 9.95554
INPUT CARD> C 6.0 -1.612215 -7.699765 9.956201
INPUT CARD> C 6.0 -2.5857 -8.401692 9.243564
INPUT CARD> C 6.0 -3.817869 -7.783282 8.972365
INPUT CARD> C 6.0 -4.025115 -6.420555 9.244604
INPUT CARD> C 6.0 -5.083938 -5.710349 8.661954
INPUT CARD> C 6.0 -5.083677 -4.306259 8.662467
INPUT CARD> C 6.0 -4.024873 -3.596336 9.245378
INPUT CARD> C 6.0 -3.81715 -2.233573 8.974397
INPUT CARD> C 6.0 -2.585363 -1.615286 9.246222
INPUT CARD> C 6.0 -2.237165 -0.3886639 8.664265
INPUT CARD> C 6.0 -0.9019709 0.04539468 8.664373
INPUT CARD> C 6.0 0.1010003 -0.7421301 9.246359
INPUT CARD> C 6.0 1.460984 -0.5181226 8.974601
INPUT CARD> C 6.0 2.42998 -1.498653 9.245386
INPUT CARD> C 6.0 3.703606 -1.450634 8.662362
INPUT CARD> C 6.0 4.52891 -2.586357 8.661781
INPUT CARD> C 6.0 4.090619 -3.783403 9.244191
INPUT CARD> C 6.0 4.723941 -5.007505 8.971981
INPUT CARD> C 6.0 4.091068 -6.232183 9.242994
INPUT CARD> C 6.0 4.530038 -7.428463 8.65896
INPUT CARD> C 6.0 3.70462 -8.564189 8.658428
INPUT CARD> C 6.0 2.430942 -8.516846 9.24165
INPUT CARD> C 6.0 1.461845 -9.497108 8.969687
..... DONE SETTING UP THE RUN .....
100000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=PM3 IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F
RUN TITLE
---------
540-carbon fullerene PM3
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 -1.7957123088 -10.7737095807 20.8995001502
C 6.0 -1.7957185449 -8.1571968678 20.9002749379
C 6.0 0.6928340183 -7.3486171327 20.9002560406
C 6.0 2.2311900251 -9.4651631513 20.8989899242
C 6.0 0.6930029598 -11.5818112151 20.8987253626
C 6.0 -3.6679770394 -12.1330178295 19.6844252374
C 6.0 -5.7756262281 -10.7948896295 18.8164438556
C 6.0 -5.7754485938 -8.1352722669 18.8171959666
C 6.0 -3.6680299518 -6.7972120970 19.6862204771
C 6.0 -3.0463308888 -4.3792150992 18.8185981433
C 6.0 -0.5166992731 -3.5571805150 18.8187417624
C 6.0 1.4078587110 -5.1477817762 19.6861826826
C 6.0 3.8991434401 -4.9913823842 18.8172243125
C 6.0 5.4630069682 -7.1427541630 18.8161509481
C 6.0 4.5449591861 -9.4644412759 19.6840472922
C 6.0 5.4635096353 -11.7851173854 18.8138398132
C 6.0 3.8998464181 -13.9367461670 18.8127021982
C 6.0 1.4082570652 -13.7813993524 19.6822898470
C 6.0 -0.5164092001 -15.3716396759 18.8132426598
C 6.0 -3.0466445833 -14.5504460199 18.8144917687
C 6.0 -4.8862644865 -15.8768957132 17.4678031100
C 6.0 -7.2147262670 -14.7082702652 16.9553113118
C 6.0 -7.6063644191 -12.1330896391 17.4697684250
C 6.0 -9.6072497586 -10.7909949043 16.3687195783
C 6.0 -9.6067565401 -8.1376495422 16.3696890077
C 6.0 -7.6059071054 -6.7960895998 17.4712310729
C 6.0 -7.2133675540 -4.2208409436 16.9591512350
C 6.0 -4.8856276488 -3.0524479318 17.4728260016
C 6.0 -4.2276288393 -0.7344682723 16.3730867350
C 6.0 -1.7044778499 0.0857835065 16.3732908254
C 6.0 0.1908628917 -1.4024225362 17.4730848941
C 6.0 2.7608594324 -0.9791097420 16.9595367391
C 6.0 4.5919963556 -2.8320435207 17.4712461907
C 6.0 6.9988005065 -2.7413007685 16.3694905865
C 6.0 8.5583989231 -4.8875060364 16.3683926557
C 6.0 7.7301490302 -7.1495949711 17.4689879682
C 6.0 8.9269540722 -9.4628123321 16.9545856570
C 6.0 7.7309975171 -11.7771181753 17.4667259662
C 6.0 8.5605305340 -14.0377595799 16.3630617386
C 6.0 7.0007166886 -16.1839705171 16.3620564044
C 6.0 4.5938142720 -16.0945052196 17.4641861744
C 6.0 2.7624864865 -17.9469317958 16.9502506256
C 6.0 0.1918538640 -17.5251619629 17.4648797039
C 6.0 -1.7037659901 -19.0129866967 16.3632809469
C 6.0 -4.2283355968 -18.1937262303 16.3644960407
C 6.0 -18.3785452114 -11.5619917689 -9.9582701402
C 6.0 -17.6885344437 -9.4449090681 -11.3321935299
C 6.0 -18.3733957081 -7.3303037982 -9.9520831774
C 6.0 -19.4901236113 -8.1398624113 -7.7284671740
C 6.0 -19.4933361455 -10.7563656755 -7.7320160794
C 6.0 -16.9740895190 -13.7633619179 -10.0603833737
C 6.0 -15.0852233566 -13.9177487516 -11.9035521823
C 6.0 -14.3853652267 -11.7662239050 -13.3027468776
C 6.0 -15.5704010553 -9.4450829229 -12.8631909436
C 6.0 -14.3769049235 -7.1258316668 -13.2916163915
C 6.0 -15.0702264911 -4.9781297359 -11.8848646820
C 6.0 -16.9610428507 -5.1338129217 -10.0445795953
C 6.0 -17.0409196785 -3.5469835536 -7.9325462424
C 6.0 -18.1755017129 -4.3686968843 -5.6720843617
C 6.0 -19.2364090002 -6.7839953535 -5.5087761316
C 6.0 -19.3991899968 -8.1249354657 -3.2367547971
C 6.0 -19.4021568666 -10.7844696804 -3.2402980333
C 6.0 -19.2442324658 -12.1196347901 -5.5162537773
C 6.0 -18.1886371983 -14.5370327448 -5.6871492573
C 6.0 -17.0570466001 -15.3551385886 -7.9514888557
C 6.0 -15.5337176944 -17.5079484489 -7.9827713797
C 6.0 -13.9261485836 -17.9276565907 -10.0539809821
C 6.0 -13.5683648727 -16.0750032474 -11.9226365250
C 6.0 -11.5089944036 -16.1617870237 -13.5869182024
C 6.0 -10.8114927621 -14.0162904030 -14.9843025402
C 6.0 -12.1682007479 -11.7556849032 -14.7320241208
C 6.0 -11.1702969251 -9.4425998230 -15.5711285998
C 6.0 -12.1600409111 -7.1311323482 -14.7207878101
C 6.0 -10.7977279980 -4.8724430306 -14.9647986783
C 6.0 -11.4897740005 -2.7308071201 -13.5606831365
C 6.0 -13.5499551621 -2.8232449565 -11.8986540125
C 6.0 -13.9057659991 -0.9742718545 -10.0273490737
C 6.0 -15.5157936434 -1.3961099066 -7.9593841308
C 6.0 -15.3807198093 0.0912393344 -5.7726007767
C 6.0 -16.5124521369 -0.7278342003 -3.5169784844
C 6.0 -17.7923314230 -3.0447850929 -3.4235920055
C 6.0 -18.3744445060 -4.2148410636 -1.1129754744
C 6.0 -19.0087726078 -6.7899215342 -0.9959001464
C 6.0 -18.9161193426 -8.1324225601 1.2852119039
C 6.0 -18.9166106713 -10.7852936010 1.2814589081
C 6.0 -19.0113426351 -12.1242702879 -1.0022577516
C 6.0 -18.3803952531 -14.6998761023 -1.1262426736
C 6.0 -17.8041289824 -15.8657312121 -3.4410455147
C 6.0 -16.5244443380 -18.1827563710 -3.5379865682
C 6.0 -15.3958773014 -18.9979633751 -5.7967250187
C 6.0 -14.9954027906 -21.9720519291 7.7273276693
C 6.0 -16.5335112433 -19.8555777201 7.7283405624
C 6.0 -16.1069282783 -18.5482388256 9.9547552499
C 6.0 -14.3073989119 -19.8566359667 11.3314943313
C 6.0 -13.6202227332 -21.9723164907 9.9534664568
C 6.0 -13.9945207596 -22.9228864571 5.5083773994
C 6.0 -14.9152746293 -21.9384148065 3.2344115369
C 6.0 -16.4785050992 -19.7870373585 3.2354830115
C 6.0 -17.1299994719 -18.6091579223 5.5102425590
C 6.0 -17.6931340367 -16.0327130696 5.6794297266
C 6.0 -17.2592510602 -14.7042508180 7.9423142360
C 6.0 -16.2588244532 -15.9415167831 10.0525977026
C 6.0 -14.8214478443 -14.7055490597 11.8949709366
C 6.0 -12.9934251895 -16.0357800948 13.2956452873
C 6.0 -12.5915107076 -18.6116240147 12.8603884800
C 6.0 -10.2655717112 -19.7904577626 13.2934758819
C 6.0 -9.5663371909 -21.9392462860 11.8904866168
C 6.0 -11.1877674418 -22.9226596900 10.0488862808
C 6.0 -10.3196424409 -24.2542173127 7.9369927676
C 6.0 -11.7176617266 -24.2545574634 5.6741063685
C 6.0 -10.6294535679 -25.1008712470 3.4257425137
C 6.0 -11.7886870778 -24.4992391843 1.1138364335
C 6.0 -13.8166559702 -22.7904166653 0.9930999505
C 6.0 -14.5329490469 -21.6512142509 -1.2889618762
C 6.0 -16.0930539101 -19.5053925973 -1.2885126883
C 6.0 -16.9518833489 -18.4762100299 0.9960934654
C 6.0 -17.9494073368 -16.0192676691 1.1186847145
C 6.0 -18.1619863927 -14.7342936817 3.4322715170
C 6.0 -18.4868510769 -12.1077578622 3.5306865567
C 6.0 -18.0552716764 -10.7832016743 5.7888032874
C 6.0 -17.2925914958 -12.0678600775 7.9756074284
C 6.0 -16.2412707885 -10.7818429613 10.0468718329
C 6.0 -14.8633317311 -12.0690014719 11.9154102128
C 6.0 -13.2512612930 -10.7855865085 13.5797693690
C 6.0 -11.4268215587 -12.1122932046 14.9765300972
C 6.0 -11.1950769019 -14.7391257111 14.7248431621
C 6.0 -9.0309853775 -16.0269607436 15.5664042848
C 6.0 -8.4752831049 -18.4821758948 14.7224337614
C 6.0 -6.0482702244 -19.5144821793 14.9716886192
C 6.0 -5.3503207178 -21.6581306480 13.5722274726
C 6.0 -7.0709918187 -22.7931378708 11.9081744520
C 6.0 -6.2728868347 -24.5002596363 10.0376726468
C 6.0 -7.8224300193 -25.1012680894 7.9671868094
C 6.0 -6.8373404284 -26.2231417166 5.7795530787
C 6.0 -8.2321547388 -26.2228204631 3.5221166493
C 6.0 -16.5306917721 0.9351860850 7.7449285771
C 6.0 -14.9924642667 3.0518621167 7.7463798867
C 6.0 -13.6175790066 3.0504656092 9.9724752105
C 6.0 -14.3054014716 0.9327785741 11.3467179638
C 6.0 -16.1061024680 -0.3745183684 9.9700828174
C 6.0 -17.1255491672 -0.3111137152 5.5263052299
C 6.0 -16.4710444610 0.8692225538 3.2539135091
C 6.0 -14.9082599664 3.0212069818 3.2555367837
C 6.0 -13.9896981789 4.0060981515 5.5298503558
C 6.0 -11.7156189328 5.3424878036 5.6980378585
C 6.0 -10.3182988457 5.3412273564 7.9609374856
C 6.0 -11.1862254254 4.0037322146 10.0694257126
C 6.0 -9.5648821019 3.0173273743 11.9091552198
C 6.0 -10.2638822962 0.8649020733 13.3060898028
C 6.0 -12.5890654021 -0.3147537054 12.8722124955
C 6.0 -12.9923820608 -2.8907969914 13.3036936303
C 6.0 -14.8217502005 -4.2198526169 11.9035843076
C 6.0 -16.2599337223 -2.9816285607 10.0637187401
C 6.0 -17.2595666445 -4.2186885457 7.9527171776
C 6.0 -17.6915712334 -2.8876468181 5.6912121682
C 6.0 -18.1607202762 -4.1849815032 3.4432867298
C 6.0 -17.9452688369 -2.8963962495 1.1324678090
C 6.0 -16.9452315134 -0.4399756421 1.0140613580
C 6.0 -16.0838528342 0.5938327856 -1.2671695561
C 6.0 -14.5247457464 2.7402954342 -1.2654327089
C 6.0 -13.8091102943 3.8783432261 1.0167379659
C 6.0 -11.7838607177 5.5902611162 1.1391905092
C 6.0 -10.6268060618 6.1931441775 3.4514805816
C 6.0 -8.2304936697 7.3176898772 3.5476279502
C 6.0 -6.8360402969 7.3161705375 5.8050001288
C 6.0 -7.8219273522 6.1910635892 7.9913904199
C 6.0 -6.2733346998 5.5863777293 10.0613905977
C 6.0 -7.0710787461 3.8746393632 11.9279050811
C 6.0 -5.3507345678 2.7351175850 13.5892765804
C 6.0 -6.0476163792 0.5878338505 14.9831989402
C 6.0 -8.4736258152 -0.4452954097 14.7320335695
C 6.0 -9.0296531207 -2.9015174069 15.5717106354
C 6.0 -11.1936369307 -4.1887439477 14.7298943996
C 6.0 -11.4262319642 -6.8154101583 14.9788431218
C 6.0 -13.2509305910 -8.1414271044 13.5816534258
C 6.0 -14.8639912455 -6.8566912225 11.9196450888
C 6.0 -16.2413501570 -8.1431486448 10.0499842116
C 6.0 -17.2932793561 -6.8554440033 7.9806586660
C 6.0 -18.0553132504 -8.1391121901 5.7924183332
C 6.0 -18.4864939187 -6.8119859748 3.5359267669
C 6.0 -7.6871596537 7.3711899096 -9.9423454193
C 6.0 -5.4630485422 7.3733158514 -11.3205452589
C 6.0 -3.6639840484 8.6828713944 -9.9444354563
C 6.0 -4.7762238525 9.4899658049 -7.7175369989
C 6.0 -7.2636928468 8.6792317822 -7.7159534085
C 6.0 -9.3398648697 5.3493361706 -10.0371907667
C 6.0 -8.9018018193 3.5028924669 -11.8770336575
C 6.0 -6.6434016297 3.5077396140 -13.2809885725
C 6.0 -4.8064311224 5.3585032313 -12.8502557692
C 6.0 -2.2324107881 4.9486670180 -13.2881657518
C 6.0 -0.4036732499 6.2771708436 -11.8865408689
C 6.0 -1.1371053855 8.0241922836 -10.0429374234
C 6.0 0.3495180495 8.5924215497 -7.9326010444
C 6.0 -0.7808750293 9.4128139620 -5.6686979728
C 6.0 -3.4059400751 9.6705725867 -5.4997167852
C 6.0 -4.7281341055 9.4125626284 -3.2251254234
C 6.0 -7.2574321846 8.5899516779 -3.2236949008
C 6.0 -8.4780137590 8.0197476481 -5.4977949339
C 6.0 -10.4482458532 6.2661480719 -5.6647937989
C 6.0 -10.8765919326 4.9351082341 -7.9270395808
C 6.0 -12.4516615358 2.8203971394 -7.9562623035
C 6.0 -12.3537812886 1.1597781289 -10.0248565251
C 6.0 -10.4829790169 1.3924761525 -11.8934402585
C 6.0 -9.9341383394 -0.5927187921 -13.5584494804
C 6.0 -7.6806004148 -0.5880802707 -14.9584529784
C 6.0 -5.9505109196 1.4020840863 -14.7099993644
C 6.0 -3.4450649619 1.1769753913 -15.5587867994
C 6.0 -1.5532024500 2.8398386404 -14.7196312978
C 6.0 1.0169301510 2.2520639383 -14.9759801869
C 6.0 2.8412993986 3.5767618557 -13.5765625040
C 6.0 2.1173245857 5.5031258509 -11.9078588678
C 6.0 3.7665054627 6.4147825797 -10.0376083961
C 6.0 2.8680749261 7.8109008011 -7.9651307876
C 6.0 4.3242807647 8.1399776846 -5.7771398986
C 6.0 3.1972992082 8.9583405311 -3.5183523152
C 6.0 0.5980413944 9.4582373055 -3.4208519028
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C 6.0 -9.9549536711 -18.3009379445 -13.5878347195
C 6.0 -10.5045861438 -20.2899123411 -11.9261230695
C 6.0 -12.3751181847 -20.0627483801 -10.0554209533
C 6.0 -12.4684215156 -21.7238553179 -7.9856097481
C 6.0 -13.8403852594 -21.1363584056 -5.7970179262
C 6.0 -13.4093179746 -22.4646090078 -3.5404753373
C 6.0 -11.6007746153 -24.3974207480 -3.4447229215
C 6.0 -10.6684367253 -25.3127662220 -1.1330050581
C 6.0 -8.4152843048 -26.7117114734 -1.0110034034
C 6.0 -7.1104568562 -27.0399379802 1.2712596790
C 6.0 -4.5874383366 -27.8595310384 1.2725953373
C 6.0 -3.3413246744 -28.3577006033 -1.0108936104
C 6.0 -0.6959881600 -28.5458417226 -1.1302129879
C 6.0 0.5932970483 -28.3459087131 -3.4418883325
C 6.0 3.1911613782 -27.8394810456 -3.5350423751
C 6.0 4.3161360457 -27.0101181041 -5.7895383908
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
stripped...
...stripped
TOTAL NUMBER OF BASIS SET SHELLS = 540
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 2160
NUMBER OF ELECTRONS = 2160
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1080
NUMBER OF OCCUPIED ORBITALS (BETA ) = 1080
TOTAL NUMBER OF ATOMS = 540
THE NUCLEAR REPULSION ENERGY IS 255282.1350653990
THE PARAMETERS USED IN THIS CALCULATION ARE DESCRIBED IN:
C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989).
THERE ARE 540 HEAVY AND 0 LIGHT ATOMS,
YIELDING A TOTAL OF 14553000 MOPAC 2E- INTEGRALS.
$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 =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 = 9
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 100000000 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= 100000000 WORDS.
TIMLIM= 300000.00 MINUTES, OR 208.33 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
EXTRAPOLATION IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 12160 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTOFF = 1.0E-09
MPTRAN = 0 DIRTRF = F
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 = 2160
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 8.97 TOTAL CPU TIME = 9.0 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 9.0 SECONDS, CPU UTILIZATION IS 99.64%
--------------------------------
SINGLE POINT ENERGY AND GRADIENT
--------------------------------
MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 19220760 WORDS.
...... END OF ONE- AND TWO-ELECTRON INTEGRALS......
STEP CPU TIME = 1.78 TOTAL CPU TIME = 10.7 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 10.8 SECONDS, CPU UTILIZATION IS 99.13%
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.7 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 10.8 SECONDS, CPU UTILIZATION IS 99.13%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
1080 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
1=A 2=A 3=A 4=A 5=A 6=A 7=A
8=A 9=A 10=A 11=A 12=A 13=A 14=A
15=A 16=A 17=A 18=A 19=A 20=A 21=A
22=A 23=A 24=A 25=A 26=A 27=A 28=A
29=A 30=A 31=A 32=A 33=A 34=A 35=A
36=A 37=A 38=A 39=A 40=A 41=A 42=A
43=A 44=A 45=A 46=A 47=A 48=A 49=A
50=A 51=A 52=A 53=A 54=A 55=A 56=A
57=A 58=A 59=A 60=A 61=A 62=A 63=A
64=A 65=A 66=A 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 541=A 542=A 543=A 544=A 545=A 546=A
547=A 548=A 549=A 550=A 551=A 552=A 553=A
554=A 555=A 556=A 557=A 558=A 559=A 560=A
561=A 562=A 563=A 564=A 565=A 566=A 567=A
568=A 569=A 570=A 571=A 572=A 573=A 574=A
575=A 576=A 577=A 578=A 579=A 580=A 581=A
582=A 583=A 584=A 585=A 586=A 587=A 588=A
589=A 590=A 591=A 592=A 593=A 594=A 595=A
596=A 597=A 598=A 599=A 600=A 601=A 602=A
603=A 604=A 605=A 606=A 607=A 608=A 609=A
610=A 611=A 612=A 613=A 614=A 615=A 616=A
617=A 618=A 619=A 620=A 621=A 622=A 623=A
624=A 625=A 626=A 627=A 628=A 629=A 630=A
631=A 632=A 633=A 634=A 635=A 636=A 637=A
638=A 639=A 640=A 641=A 642=A 643=A 644=A
645=A 646=A 647=A 648=A 649=A 650=A 651=A
652=A 653=A 654=A 655=A 656=A 657=A 658=A
659=A 660=A 661=A 662=A 663=A 664=A 665=A
666=A 667=A 668=A 669=A 670=A 671=A 672=A
673=A 674=A 675=A 676=A 677=A 678=A 679=A
680=A 681=A 682=A 683=A 684=A 685=A 686=A
687=A 688=A 689=A 690=A 691=A 692=A 693=A
694=A 695=A 696=A 697=A 698=A 699=A 700=A
701=A 702=A 703=A 704=A 705=A 706=A 707=A
708=A 709=A 710=A 711=A 712=A 713=A 714=A
715=A 716=A 717=A 718=A 719=A 720=A 721=A
722=A 723=A 724=A 725=A 726=A 727=A 728=A
729=A 730=A 731=A 732=A 733=A 734=A 735=A
736=A 737=A 738=A 739=A 740=A 741=A 742=A
743=A 744=A 745=A 746=A 747=A 748=A 749=A
750=A 751=A 752=A 753=A 754=A 755=A 756=A
757=A 758=A 759=A 760=A 761=A 762=A 763=A
764=A 765=A 766=A 767=A 768=A 769=A 770=A
771=A 772=A 773=A 774=A 775=A 776=A 777=A
778=A 779=A 780=A 781=A 782=A 783=A 784=A
785=A 786=A 787=A 788=A 789=A 790=A 791=A
792=A 793=A 794=A 795=A 796=A 797=A 798=A
799=A 800=A 801=A 802=A 803=A 804=A 805=A
806=A 807=A 808=A 809=A 810=A 811=A 812=A
813=A 814=A 815=A 816=A 817=A 818=A 819=A
820=A 821=A 822=A 823=A 824=A 825=A 826=A
827=A 828=A 829=A 830=A 831=A 832=A 833=A
834=A 835=A 836=A 837=A 838=A 839=A 840=A
841=A 842=A 843=A 844=A 845=A 846=A 847=A
848=A 849=A 850=A 851=A 852=A 853=A 854=A
855=A 856=A 857=A 858=A 859=A 860=A 861=A
862=A 863=A 864=A 865=A 866=A 867=A 868=A
869=A 870=A 871=A 872=A 873=A 874=A 875=A
876=A 877=A 878=A 879=A 880=A 881=A 882=A
883=A 884=A 885=A 886=A 887=A 888=A 889=A
890=A 891=A 892=A 893=A 894=A 895=A 896=A
897=A 898=A 899=A 900=A 901=A 902=A 903=A
904=A 905=A 906=A 907=A 908=A 909=A 910=A
911=A 912=A 913=A 914=A 915=A 916=A 917=A
918=A 919=A 920=A 921=A 922=A 923=A 924=A
925=A 926=A 927=A 928=A 929=A 930=A 931=A
932=A 933=A 934=A 935=A 936=A 937=A 938=A
939=A 940=A 941=A 942=A 943=A 944=A 945=A
946=A 947=A 948=A 949=A 950=A 951=A 952=A
953=A 954=A 955=A 956=A 957=A 958=A 959=A
960=A 961=A 962=A 963=A 964=A 965=A 966=A
967=A 968=A 969=A 970=A 971=A 972=A 973=A
974=A 975=A 976=A 977=A 978=A 979=A 980=A
981=A 982=A 983=A 984=A 985=A 986=A 987=A
988=A 989=A 990=A 991=A 992=A 993=A 994=A
995=A 996=A 997=A 998=A 999=A 1000=A 1001=A
1002=A 1003=A 1004=A 1005=A 1006=A 1007=A 1008=A
1009=A 1010=A 1011=A 1012=A 1013=A 1014=A 1015=A
1016=A 1017=A 1018=A 1019=A 1020=A 1021=A 1022=A
1023=A 1024=A 1025=A 1026=A 1027=A 1028=A 1029=A
1030=A 1031=A 1032=A 1033=A 1034=A 1035=A 1036=A
1037=A 1038=A 1039=A 1040=A 1041=A 1042=A 1043=A
1044=A 1045=A 1046=A 1047=A 1048=A 1049=A 1050=A
1051=A 1052=A 1053=A 1054=A 1055=A 1056=A 1057=A
1058=A 1059=A 1060=A 1061=A 1062=A 1063=A 1064=A
1065=A 1066=A 1067=A 1068=A 1069=A 1070=A 1071=A
1072=A 1073=A 1074=A 1075=A 1076=A 1077=A 1078=A
1079=A 1080=A 1081=A 1082=A 1083=A 1084=A 1085=A
1086=A 1087=A 1088=A 1089=A 1090=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 411.30 TOTAL CPU TIME = 422.0 ( 7.0 MIN)
TOTAL WALL CLOCK TIME= 423.7 SECONDS, CPU UTILIZATION IS 99.62%
--------------------------
R-PM3 SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-05
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -2335.2637779483 -2335.2637779483 0.153331764 0.000000000
2 1 0 -2348.1327714011 -12.8689934529 0.046530030 0.000000000
3 2 0 -2349.2455352484 -1.1127638472 0.014420534 0.000000000
4 3 0 -2349.3540276728 -0.1084924245 0.004616534 0.000000000
5 4 0 -2349.3670526012 -0.0130249284 0.003053346 0.000000000
6 5 0 -2349.3697151845 -0.0026625834 0.002281234 0.000000000
7 6 0 -2349.3707362586 -0.0010210741 0.001699651 0.000000000
8 7 0 -2349.3712533295 -0.0005170709 0.001262444 0.000000000
9 0 0 -2349.3715327974 -0.0002794679 0.003614154 0.000000000
10 1 0 -2349.3718687850 -0.0003359876 0.000051121 0.000000000
11 2 0 -2349.3718699763 -0.0000011913 0.000020150 0.000000000
12 3 0 -2349.3718701358 -0.0000001595 0.000012002 0.000000000
13 0 0 -2349.3718701650 -0.0000000292 0.000012629 0.000000000
14 1 0 -2349.3718701751 -0.0000000102 0.000003878 0.000000000
15 2 0 -2349.3718701765 -0.0000000014 0.000002603 0.000000000
16 3 0 -2349.3718701771 -0.0000000006 0.000001756 0.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 2373.5 SECONDS ( 148.3 SEC/ITER)
FINAL R-PM3 ENERGY IS -2349.3718701771 AFTER 16 ITERATIONS
HEAT OF FORMATION IS 3123.66310 KCAL/MOL
...... END OF RHF CALCULATION ......
STEP CPU TIME = 2472.53 TOTAL CPU TIME = 2894.6 ( 48.2 MIN)
TOTAL WALL CLOCK TIME= 2906.1 SECONDS, CPU UTILIZATION IS 99.60%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -2349.3718701771
4.990291812E-02 3.629400459E-02-9.262779659E-03 4.991866963E-02-3.624777477E-02
-9.340799113E-03-1.910194462E-02-5.870135486E-02-9.302941992E-03-6.169196243E-02
-1.155106921E-05-9.312788862E-03-1.914644243E-02 5.885394673E-02-9.175436752E-03
-1.120038581E-02-7.954233684E-03-2.406796609E-02 7.587498218E-03-1.435146221E-02
-3.182819185E-03 7.545567306E-03 1.430986943E-02-3.206396737E-03-1.118903649E-02
8.158381432E-03-2.409287456E-02-1.139603371E-02-1.155044411E-02-3.233187399E-03
1.602073007E-02-2.670493154E-03-3.200652913E-03 4.358874643E-03 1.316444210E-02
-2.413157884E-02-1.450864137E-02 7.233119593E-03-3.224297034E-03 2.467472085E-03
-1.598763822E-02-3.277435703E-03 1.379932622E-02 3.982422392E-05-2.408824610E-02
2.373160516E-03 1.612845987E-02-3.182366918E-03-1.445285457E-02-7.185967867E-03
-3.219982420E-03 4.325366395E-03-1.296906004E-02-2.396509241E-02 1.594013973E-02
2.827211930E-03-3.083125487E-03-1.145338368E-02 1.172929068E-02-3.101813614E-03
-4.090396618E-03 1.380415557E-02 1.179993041E-04 1.301778027E-02 9.509673705E-03
4.385001727E-03 1.186948678E-02-7.929335768E-03 1.219279513E-04-6.944006955E-03
5.262190930E-03-8.375754584E-03-6.926231966E-03-5.142947600E-03-8.372268223E-03
1.175106792E-02 8.151251310E-03 2.498116478E-06 1.317523797E-02-9.336076248E-03
4.384515044E-03-4.117298713E-03-1.377150507E-02 1.066380362E-05 2.838013177E-03
8.167416709E-03-8.342828196E-03-7.237415057E-03 4.929895235E-03-8.348209662E-03
1.146535117E-02-8.749040725E-03 3.807269914E-05-4.924001638E-03-1.531211442E-02
4.349188404E-03-1.419133263E-02-4.181441502E-04-3.623376374E-06 8.777015676E-03
-2.702145893E-04-8.405788667E-03 2.409431306E-03 8.250195199E-03-8.317577231E-03
-4.695297810E-03-1.340485575E-02-6.306345447E-05-1.613731648E-02 1.188853931E-04
4.414197926E-03-4.735745767E-03 1.344612551E-02 5.958122039E-06 2.533465269E-03
-8.446274113E-03-8.432799035E-03 8.651889466E-03 1.402856188E-04-8.345144690E-03
-1.403827283E-02 4.166415951E-04-3.409629669E-05-4.766608307E-03 1.540171586E-02
4.424411130E-03 1.160854581E-02 8.782379549E-03 1.497503387E-04-7.093091478E-03
-5.032169861E-03-8.309892700E-03 2.543870541E-03-8.100460076E-03-8.311063116E-03
-8.725295928E-05 5.885591234E-02 2.157626491E-02-1.914313011E-02-2.396907496E-05
5.934584858E-02-3.419100188E-04-5.886944495E-02 2.128269540E-02 3.047738927E-02
-3.631277135E-02-4.061005436E-02 3.054602167E-02 3.643505791E-02-4.035497986E-02
2.338263483E-02-1.316435587E-02 6.758642000E-03-3.810615157E-03-7.261141447E-03
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0.000000000E+00 0.000000000E+00 0.000000000E+00
..... END OF SINGLE POINT GRADIENT .....
STEP CPU TIME = 9.97 TOTAL CPU TIME = 2904.5 ( 48.4 MIN)
TOTAL WALL CLOCK TIME= 2916.1 SECONDS, CPU UTILIZATION IS 99.61%
47251080 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jun 19 08:37:28 2006
DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 2898.656000 + 6.140000 = 2904.796000
1: 0.000000 + 0.000000 = 0.000000
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----