Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: C:\WinGAMESS/gamess.06.exe input ****************************************************** * 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 07:55:25 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 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-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 255282.1350654016 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 = 13.91 TOTAL CPU TIME = 13.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.2 SECONDS, CPU UTILIZATION IS 91.38% -------------------------------- SINGLE POINT ENERGY AND GRADIENT -------------------------------- MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 19220760 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 3.97 TOTAL CPU TIME = 17.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.2 SECONDS, CPU UTILIZATION IS 76.88% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 17.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.2 SECONDS, CPU UTILIZATION IS 76.88% ------------- 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 = 1415.72 TOTAL CPU TIME = 1433.6 ( 23.9 MIN) TOTAL WALL CLOCK TIME= 1447.4 SECONDS, CPU UTILIZATION IS 99.05% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -2335.2637779174 -2335.2637779174 0.153331764 0.000000000 2 1 0 -2348.1327713764 -12.8689934590 0.046530030 0.000000000 3 2 0 -2349.2455352318 -1.1127638554 0.014420534 0.000000000 4 3 0 -2349.3540276525 -0.1084924206 0.004616534 0.000000000 5 4 0 -2349.3670525960 -0.0130249435 0.003053346 0.000000000 6 5 0 -2349.3697151736 -0.0026625776 0.002281234 0.000000000 7 6 0 -2349.3707362514 -0.0010210778 0.001699651 0.000000000 8 7 0 -2349.3712533229 -0.0005170715 0.001262444 0.000000000 9 0 0 -2349.3715327939 -0.0002794711 0.003614154 0.000000000 10 1 0 -2349.3718687797 -0.0003359858 0.000051121 0.000000000 11 2 0 -2349.3718699734 -0.0000011937 0.000020150 0.000000000 12 3 0 -2349.3718701371 -0.0000001637 0.000012002 0.000000000 13 0 0 -2349.3718701638 -0.0000000267 0.000012629 0.000000000 14 1 0 -2349.3718701757 -0.0000000120 0.000003878 0.000000000 15 2 0 -2349.3718701726 0.0000000031 0.000002603 0.000000000 16 3 0 -2349.3718701767 -0.0000000041 0.000001756 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 18.7 SECONDS ( 1.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 5853.8 SECONDS ( 365.9 SEC/ITER) FINAL R-PM3 ENERGY IS -2349.3718701767 AFTER 16 ITERATIONS HEAT OF FORMATION IS 3123.66310 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 6007.22 TOTAL CPU TIME = 7440.8 ( 124.0 MIN) TOTAL WALL CLOCK TIME= 7518.4 SECONDS, CPU UTILIZATION IS 98.97% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -2349.3718701767 4.990291813E-02 3.629400457E-02-9.262779667E-03 4.991866964E-02-3.624777475E-02 -9.340799159E-03-1.910194458E-02-5.870135485E-02-9.302941998E-03-6.169196243E-02 -1.155106561E-05-9.312788865E-03-1.914644244E-02 5.885394672E-02-9.175436760E-03 -1.120038580E-02-7.954233692E-03-2.406796606E-02 7.587498230E-03-1.435146221E-02 -3.182819227E-03 7.545567337E-03 1.430986945E-02-3.206396758E-03-1.118903648E-02 8.158381434E-03-2.409287457E-02-1.139603372E-02-1.155044413E-02-3.233187363E-03 1.602073007E-02-2.670493172E-03-3.200652886E-03 4.358874662E-03 1.316444209E-02 -2.413157883E-02-1.450864135E-02 7.233119595E-03-3.224297008E-03 2.467472048E-03 -1.598763825E-02-3.277435714E-03 1.379932622E-02 3.982421897E-05-2.408824616E-02 2.373160532E-03 1.612845988E-02-3.182366908E-03-1.445285456E-02-7.185967873E-03 -3.219982447E-03 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END OF SINGLE POINT GRADIENT ..... STEP CPU TIME = 12.83 TOTAL CPU TIME = 7453.6 ( 124.2 MIN) TOTAL WALL CLOCK TIME= 7531.2 SECONDS, CPU UTILIZATION IS 98.97% 47251080 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jun 19 10:00:56 2006 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 7425.765000 + 28.312000 = 7454.077000 1: 0.031000 + 0.031000 = 0.062000 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info -----