----- GAMESS execution script 'rungms' ----- This job is running on host quad7 under operating system Linux at Wed Nov 6 15:30:05 CET 2019 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda1 1922860892 1818125764 7059404 100% /scr GAMESS temporary binary files will be written to /scr/giner GAMESS supplementary output files will be written to /scr/giner Copying input file 2.2816.CAS.inp to your run's scratch directory... Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /opt/gamess/gamess.00.x 2.2816.CAS ****************************************************** * GAMESS VERSION = 5 DEC 2014 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, 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, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ UNIVERSITY OF COPENHAGEN: CASPER STEINMANN TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE EXECUTION OF GAMESS BEGUN Wed Nov 6 15:30:05 2019 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL INPUT CARD> EXETYP= RUN INPUT CARD> COORD= UNIQUE UNITS=BOHR INPUT CARD> RUNTYP= ENERGY INPUT CARD> SCFTYP=MCSCF INPUT CARD> CITYP=NONE INPUT CARD> MULT= 3 INPUT CARD> ICHARG= 0 INPUT CARD> MAXIT=100 INPUT CARD> ISPHER = 1 INPUT CARD> $END INPUT CARD> INPUT CARD> $SYSTEM MEMORY=2757400000 INPUT CARD> $END INPUT CARD> INPUT CARD> $GUESS INPUT CARD> GUESS=MOREAD INPUT CARD> NORB=10 INPUT CARD> PRTMO=.T. INPUT CARD> $END INPUT CARD> PURIFY=.TRUE. INPUT CARD> INPUT CARD> $SCF INPUT CARD> DIRSCF=.T. INPUT CARD> $END INPUT CARD> INPUT CARD> $TRANS DIRTRF=.TRUE. $END INPUT CARD> INPUT CARD> $MCSCF INPUT CARD> FOCAS=.T. SOSCF=.F. FULLNR=.T. INPUT CARD> FORS=.T. INPUT CARD> CISTEP=GUGA EKT=.F. QUAD=.F. JACOBI=.f. INPUT CARD> MAXIT=1000 INPUT CARD> $END INPUT CARD> INPUT CARD> $DRT INPUT CARD> NMCC=2 NDOC=5 NALP=2 NVAL=1 NEXT=0 ISTSYM=2 INPUT CARD> FORS=.TRUE. INPUT CARD> GROUP=D4H INPUT CARD> MXNINT=600000 INPUT CARD> NPRT=2 INPUT CARD> $END INPUT CARD> INPUT CARD> $GUGDIA INPUT CARD> PRTTOL=0.0001 INPUT CARD> NSTATE=1 INPUT CARD> ITERMX=500 INPUT CARD> NIMPRV=1 INPUT CARD> $END INPUT CARD> 2757400000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=ACCD IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- O_2 curve R=2.2816 THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 4 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 0.0000000000 -1.1408000000 O 8.0 0.0000000000 0.0000000000 1.1408000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 1 O 0.0000000 1.2073708 * 2 O 1.2073708 * 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) O 10 S 1 11720.0000000 0.000709645947 10 S 2 1759.0000000 0.005467272292 10 S 3 400.8000000 0.027823118610 10 S 4 113.7000000 0.104747739711 10 S 5 37.0300000 0.282920846357 10 S 6 13.2700000 0.448495238698 10 S 7 5.0250000 0.270816885213 10 S 8 1.0130000 0.015450291607 11 S 9 11720.0000000 -0.000314443412 11 S 10 1759.0000000 -0.002482137681 11 S 11 400.8000000 -0.012316355382 11 S 12 113.7000000 -0.050538917344 11 S 13 37.0300000 -0.139384903316 11 S 14 13.2700000 -0.325077494818 11 S 15 5.0250000 -0.229848307588 11 S 16 1.0130000 1.095379346788 12 S 17 0.3023000 1.000000000000 13 P 18 17.7000000 0.062679166282 13 P 19 3.8540000 0.333536565879 13 P 20 1.0460000 0.741239641640 14 P 21 0.2753000 1.000000000000 15 D 22 1.1850000 1.000000000000 16 S 23 0.0789600 1.000000000000 17 P 24 0.0685600 1.000000000000 18 D 25 0.3320000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 18 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 50 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 16 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 3 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9 NUMBER OF OCCUPIED ORBITALS (BETA ) = 7 TOTAL NUMBER OF ATOMS = 2 THE NUCLEAR REPULSION ENERGY IS 28.0504908836 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 $CONTRL OPTIONS --------------- SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 3 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 100 UNITS =BOHR PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 2757400000 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= 2757400000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- MCSCF INPUT PARAMETERS ---------------------- CONVERGER SELECTION: FOCAS = F SOSCF = F FULLNR = T QUD = F JACOBI = F SECULAR EQUATION METHOD CISTEP = GUGA --- GENERAL INPUT OPTIONS: MAXIT = 1000 MICIT = 1 ACURCY= 1.000E-05 DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 EKT = F NPUNCH= 2 NWORD = 0 REGENERATE CI AFTER CONVERGENCE = NONE DIABATIZATION AFTER CONVERGENCE = F --- INPUT FOR FULLNR CONVERGER: METHOD=DM2 FORS = T DROPC = T LINSER= F FCORE = F NORB = 50 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS DNH, NAXIS= 4, ORDER=16 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 46 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1G = 9 A1U = 0 B1G = 2 B1U = 2 A2G = 0 A2U = 9 B2G = 2 B2U = 2 EG = 5 EU = 5 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO DIPOLE INTEGRALS= 0.00 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 10 NORDER= 0 MIX = F PRTMO = T PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 50 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 4 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 46 EIGENVALUES ARE DIAGONAL OF 1E- H IN MO BASIS SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 10 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 1=A2U 2=A1G 3=A1G 4=A2U 5=EU 6=EU 7=A1G 8=EG 9=EG 10=A2U 11=A1G 12=A1G 13=A1G 14=A1G 15=A1G 16=A1G 17=B1G 18=B1G 19=B1U 20=B1U 21=A2U 22=A2U 23=A2U 24=A2U 25=A2U 26=A2U 27=B2G 28=B2G 29=B2U 30=B2U 31=EG 32=EG 33=EG 34=EG 35=EG 36=EG 37=EG 38=EG 39=EU 40=EU 41=EU 42=EU 43=EU 44=EU 45=EU 46=EU ---------------------- INITIAL GUESS ORBITALS ---------------------- 1 2 3 4 5 -35.4451 -35.4293 -10.4508 -9.8215 -9.6626 A2U A1G A1G A2U EU 1 O 1 S 0.708324 0.707265 0.032601 -0.019302 0.000000 2 O 1 S -0.007561 -0.016087 0.346026 -0.354559 0.000000 3 O 1 S -0.029276 -0.019525 0.339756 -0.539802 0.000000 4 O 1 X 0.000000 0.000000 0.000000 -0.000000 0.450278 5 O 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000 6 O 1 Z 0.004673 0.004839 -0.045787 0.134452 0.000000 7 O 1 X 0.000000 0.000000 0.000000 -0.000000 0.267105 8 O 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000 9 O 1 Z -0.009591 0.002300 -0.054573 -0.025908 0.000000 10 O 1 XX -0.000357 0.000239 -0.005190 -0.004822 0.000000 11 O 1 YY -0.000357 0.000239 -0.005190 -0.004822 0.000000 12 O 1 ZZ 0.000714 -0.000477 0.010380 0.009644 0.000000 13 O 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000 14 O 1 XZ 0.000000 0.000000 0.000000 -0.000000 0.026719 15 O 1 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000 16 O 1 S -0.008434 -0.000571 0.016470 -0.118896 0.000000 17 O 1 X 0.000000 0.000000 0.000000 -0.000000 0.012215 18 O 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000 19 O 1 Z -0.001643 0.000456 -0.006533 -0.019870 0.000000 20 O 1 XX 0.001571 0.000498 -0.001158 0.010408 0.000000 21 O 1 YY 0.001571 0.000498 -0.001158 0.010408 0.000000 22 O 1 ZZ -0.003141 -0.000995 0.002316 -0.020816 0.000000 23 O 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000 24 O 1 XZ 0.000000 0.000000 0.000000 -0.000000 0.015154 25 O 1 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000 26 O 2 S -0.708324 0.707265 0.032601 0.019302 0.000000 27 O 2 S 0.007561 -0.016087 0.346026 0.354559 0.000000 28 O 2 S 0.029276 -0.019525 0.339756 0.539802 0.000000 29 O 2 X 0.000000 0.000000 0.000000 -0.000000 0.450278 30 O 2 Y 0.000000 0.000000 0.000000 -0.000000 0.000000 31 O 2 Z 0.004673 -0.004839 0.045787 0.134452 0.000000 32 O 2 X 0.000000 0.000000 0.000000 -0.000000 0.267105 33 O 2 Y 0.000000 0.000000 0.000000 -0.000000 0.000000 34 O 2 Z -0.009591 -0.002300 0.054573 -0.025908 0.000000 35 O 2 XX 0.000357 0.000239 -0.005190 0.004822 0.000000 36 O 2 YY 0.000357 0.000239 -0.005190 0.004822 0.000000 37 O 2 ZZ -0.000714 -0.000477 0.010380 -0.009644 0.000000 38 O 2 XY 0.000000 0.000000 0.000000 -0.000000 0.000000 39 O 2 XZ 0.000000 0.000000 0.000000 -0.000000 -0.026719 40 O 2 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000 41 O 2 S 0.008434 -0.000571 0.016470 0.118896 0.000000 42 O 2 X 0.000000 0.000000 0.000000 -0.000000 0.012215 43 O 2 Y 0.000000 0.000000 0.000000 -0.000000 0.000000 44 O 2 Z -0.001643 -0.000456 0.006533 -0.019870 0.000000 45 O 2 XX -0.001571 0.000498 -0.001158 -0.010408 0.000000 46 O 2 YY -0.001571 0.000498 -0.001158 -0.010408 0.000000 47 O 2 ZZ 0.003141 -0.000995 0.002316 0.020816 0.000000 48 O 2 XY 0.000000 0.000000 0.000000 -0.000000 0.000000 49 O 2 XZ 0.000000 0.000000 0.000000 -0.000000 -0.015154 50 O 2 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000 6 7 8 9 10 -9.6626 -10.7403 -9.6208 -9.6208 -10.8558 EU A1G EG EG A2U 1 O 1 S 0.000000 0.000977 0.000000 0.000000 0.036758 2 O 1 S 0.000000 -0.036274 0.000000 0.000000 0.247488 3 O 1 S 0.000000 0.103046 0.000000 0.000000 0.378732 4 O 1 X 0.000000 -0.000000 0.000000 0.537801 0.000000 5 O 1 Y 0.450278 -0.000000 0.537801 0.000000 0.000000 6 O 1 Z 0.000000 -0.487804 0.000000 0.000000 0.721421 7 O 1 X 0.000000 -0.000000 0.000000 0.391495 0.000000 8 O 1 Y 0.267105 -0.000000 0.391495 0.000000 0.000000 9 O 1 Z 0.000000 -0.236119 0.000000 0.000000 0.319259 10 O 1 XX 0.000000 0.015775 0.000000 0.000000 0.005605 11 O 1 YY 0.000000 0.015775 0.000000 0.000000 0.005605 12 O 1 ZZ 0.000000 -0.031551 0.000000 0.000000 -0.011210 13 O 1 XY 0.000000 -0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 -0.000000 0.000000 -0.005587 0.000000 15 O 1 YZ 0.026719 -0.000000 -0.005587 0.000000 0.000000 16 O 1 S 0.000000 0.033621 0.000000 0.000000 0.174666 17 O 1 X 0.000000 -0.000000 0.000000 0.045273 0.000000 18 O 1 Y 0.012215 -0.000000 0.045273 0.000000 0.000000 19 O 1 Z 0.000000 0.001872 0.000000 0.000000 0.035620 20 O 1 XX 0.000000 0.012476 0.000000 0.000000 -0.001038 21 O 1 YY 0.000000 0.012476 0.000000 0.000000 -0.001038 22 O 1 ZZ 0.000000 -0.024952 0.000000 0.000000 0.002077 23 O 1 XY 0.000000 -0.000000 0.000000 0.000000 0.000000 24 O 1 XZ 0.000000 -0.000000 0.000000 0.012132 0.000000 25 O 1 YZ 0.015154 -0.000000 0.012132 0.000000 0.000000 26 O 2 S 0.000000 0.000977 0.000000 0.000000 -0.036758 27 O 2 S 0.000000 -0.036274 0.000000 0.000000 -0.247488 28 O 2 S 0.000000 0.103046 0.000000 0.000000 -0.378732 29 O 2 X 0.000000 -0.000000 0.000000 -0.537801 0.000000 30 O 2 Y 0.450278 -0.000000 -0.537801 0.000000 0.000000 31 O 2 Z 0.000000 0.487804 0.000000 0.000000 0.721421 32 O 2 X 0.000000 -0.000000 0.000000 -0.391495 0.000000 33 O 2 Y 0.267105 -0.000000 -0.391495 0.000000 0.000000 34 O 2 Z 0.000000 0.236119 0.000000 0.000000 0.319259 35 O 2 XX 0.000000 0.015775 0.000000 0.000000 -0.005605 36 O 2 YY 0.000000 0.015775 0.000000 0.000000 -0.005605 37 O 2 ZZ 0.000000 -0.031551 0.000000 0.000000 0.011210 38 O 2 XY 0.000000 -0.000000 0.000000 0.000000 0.000000 39 O 2 XZ 0.000000 -0.000000 0.000000 -0.005587 0.000000 40 O 2 YZ -0.026719 -0.000000 -0.005587 0.000000 0.000000 41 O 2 S 0.000000 0.033621 0.000000 0.000000 -0.174666 42 O 2 X 0.000000 -0.000000 0.000000 -0.045273 0.000000 43 O 2 Y 0.012215 -0.000000 -0.045273 0.000000 0.000000 44 O 2 Z 0.000000 -0.001872 0.000000 0.000000 0.035620 45 O 2 XX 0.000000 0.012476 0.000000 0.000000 0.001038 46 O 2 YY 0.000000 0.012476 0.000000 0.000000 0.001038 47 O 2 ZZ 0.000000 -0.024952 0.000000 0.000000 -0.002077 48 O 2 XY 0.000000 -0.000000 0.000000 0.000000 0.000000 49 O 2 XZ 0.000000 -0.000000 0.000000 0.012132 0.000000 50 O 2 YZ -0.015154 -0.000000 0.012132 0.000000 0.000000 11 12 13 14 15 -4.2765 -6.0557 -3.5045 -5.4231 -5.6474 A1G A1G A1G A1G A1G 1 O 1 S -0.228072 0.594168 -0.017520 -0.040828 -0.077507 2 O 1 S -0.564901 1.267086 -0.026319 -0.107816 -0.311021 3 O 1 S 1.812663 -0.464594 -0.127201 -0.005296 -0.075737 4 O 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000 5 O 1 Y -0.000000 0.000000 0.000000 -0.000000 0.000000 6 O 1 Z 0.288920 0.431784 -0.381844 0.465878 0.091100 7 O 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000 8 O 1 Y -0.000000 0.000000 0.000000 -0.000000 0.000000 9 O 1 Z -0.560721 -0.645529 0.739702 -0.414621 -0.122992 10 O 1 XX -0.117736 -0.099601 -0.043224 0.203583 -0.207937 11 O 1 YY -0.117736 -0.099601 -0.043224 0.203583 -0.207937 12 O 1 ZZ 0.235472 0.199203 0.086448 -0.407166 0.415873 13 O 1 XY -0.000000 0.000000 0.000000 -0.000000 0.000000 14 O 1 XZ -0.000000 0.000000 0.000000 -0.000000 0.000000 15 O 1 YZ -0.000000 0.000000 0.000000 -0.000000 0.000000 16 O 1 S -0.791708 0.067986 0.459263 0.284255 0.457270 17 O 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000 18 O 1 Y -0.000000 0.000000 0.000000 -0.000000 0.000000 19 O 1 Z -0.711012 -0.355904 -1.430768 -0.285648 0.110339 20 O 1 XX 0.457111 0.522558 0.036220 -0.166518 0.108593 21 O 1 YY 0.457111 0.522558 0.036220 -0.166518 0.108593 22 O 1 ZZ -0.914223 -1.045116 -0.072439 0.333035 -0.217187 23 O 1 XY -0.000000 0.000000 0.000000 -0.000000 0.000000 24 O 1 XZ -0.000000 0.000000 0.000000 -0.000000 0.000000 25 O 1 YZ -0.000000 0.000000 0.000000 -0.000000 0.000000 26 O 2 S -0.228072 0.594168 -0.017520 -0.040828 -0.077507 27 O 2 S -0.564901 1.267086 -0.026319 -0.107816 -0.311021 28 O 2 S 1.812663 -0.464594 -0.127201 -0.005296 -0.075737 29 O 2 X -0.000000 0.000000 0.000000 -0.000000 0.000000 30 O 2 Y -0.000000 0.000000 0.000000 -0.000000 0.000000 31 O 2 Z -0.288920 -0.431784 0.381844 -0.465878 -0.091100 32 O 2 X -0.000000 0.000000 0.000000 -0.000000 0.000000 33 O 2 Y -0.000000 0.000000 0.000000 -0.000000 0.000000 34 O 2 Z 0.560721 0.645529 -0.739702 0.414621 0.122992 35 O 2 XX -0.117736 -0.099601 -0.043224 0.203583 -0.207937 36 O 2 YY -0.117736 -0.099601 -0.043224 0.203583 -0.207937 37 O 2 ZZ 0.235472 0.199203 0.086448 -0.407166 0.415873 38 O 2 XY -0.000000 0.000000 0.000000 -0.000000 0.000000 39 O 2 XZ -0.000000 0.000000 0.000000 -0.000000 0.000000 40 O 2 YZ -0.000000 0.000000 0.000000 -0.000000 0.000000 41 O 2 S -0.791708 0.067986 0.459263 0.284255 0.457270 42 O 2 X -0.000000 0.000000 0.000000 -0.000000 0.000000 43 O 2 Y -0.000000 0.000000 0.000000 -0.000000 0.000000 44 O 2 Z 0.711012 0.355904 1.430768 0.285648 -0.110339 45 O 2 XX 0.457111 0.522558 0.036220 -0.166518 0.108593 46 O 2 YY 0.457111 0.522558 0.036220 -0.166518 0.108593 47 O 2 ZZ -0.914223 -1.045116 -0.072439 0.333035 -0.217187 48 O 2 XY -0.000000 0.000000 0.000000 -0.000000 0.000000 49 O 2 XZ -0.000000 0.000000 0.000000 -0.000000 0.000000 50 O 2 YZ -0.000000 0.000000 0.000000 -0.000000 0.000000 16 17 18 19 20 -6.5757 -4.8965 -6.4342 -4.1567 -6.3053 A1G B1G B1G B1U B1U 1 O 1 S 0.008556 0.000000 -0.000000 -0.000000 -0.000000 2 O 1 S 0.071682 0.000000 -0.000000 -0.000000 -0.000000 3 O 1 S -0.027217 0.000000 -0.000000 -0.000000 -0.000000 4 O 1 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000 5 O 1 Y 0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 O 1 Z 0.008621 0.000000 -0.000000 -0.000000 -0.000000 7 O 1 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000 8 O 1 Y 0.000000 0.000000 -0.000000 -0.000000 -0.000000 9 O 1 Z -0.149592 0.000000 -0.000000 -0.000000 -0.000000 10 O 1 XX -0.184594 0.654662 -0.266273 -0.000000 -0.000000 11 O 1 YY -0.184594 -0.654662 0.266273 -0.000000 -0.000000 12 O 1 ZZ 0.369188 0.000000 -0.000000 -0.000000 -0.000000 13 O 1 XY 0.000000 0.000000 -0.000000 -0.638808 0.550186 14 O 1 XZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 O 1 YZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 O 1 S -0.140066 0.000000 -0.000000 -0.000000 -0.000000 17 O 1 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000 18 O 1 Y 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 O 1 Z -0.117062 0.000000 -0.000000 -0.000000 -0.000000 20 O 1 XX -0.151747 -0.491751 -0.354485 -0.000000 -0.000000 21 O 1 YY -0.151747 0.491751 0.354485 -0.000000 -0.000000 22 O 1 ZZ 0.303494 0.000000 -0.000000 -0.000000 -0.000000 23 O 1 XY 0.000000 0.000000 -0.000000 1.027226 0.342148 24 O 1 XZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 O 1 YZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000 26 O 2 S 0.008556 0.000000 -0.000000 -0.000000 -0.000000 27 O 2 S 0.071682 0.000000 -0.000000 -0.000000 -0.000000 28 O 2 S -0.027217 0.000000 -0.000000 -0.000000 -0.000000 29 O 2 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 O 2 Y 0.000000 0.000000 -0.000000 -0.000000 -0.000000 31 O 2 Z -0.008621 0.000000 -0.000000 -0.000000 -0.000000 32 O 2 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000 33 O 2 Y 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 O 2 Z 0.149592 0.000000 -0.000000 -0.000000 -0.000000 35 O 2 XX -0.184594 0.654662 -0.266273 -0.000000 -0.000000 36 O 2 YY -0.184594 -0.654662 0.266273 -0.000000 -0.000000 37 O 2 ZZ 0.369188 0.000000 -0.000000 -0.000000 -0.000000 38 O 2 XY 0.000000 0.000000 -0.000000 0.638808 -0.550186 39 O 2 XZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000 40 O 2 YZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000 41 O 2 S -0.140066 0.000000 -0.000000 -0.000000 -0.000000 42 O 2 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000 43 O 2 Y 0.000000 0.000000 -0.000000 -0.000000 -0.000000 44 O 2 Z 0.117062 0.000000 -0.000000 -0.000000 -0.000000 45 O 2 XX -0.151747 -0.491751 -0.354485 -0.000000 -0.000000 46 O 2 YY -0.151747 0.491751 0.354485 -0.000000 -0.000000 47 O 2 ZZ 0.303494 0.000000 -0.000000 -0.000000 -0.000000 48 O 2 XY 0.000000 0.000000 -0.000000 -1.027226 -0.342148 49 O 2 XZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000 50 O 2 YZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000 21 22 23 24 25 -2.3504 -3.0767 -5.2669 -4.1917 -6.1024 A2U A2U A2U A2U A2U 1 O 1 S 0.878196 -0.817155 0.378332 -0.076007 0.129459 2 O 1 S 1.550594 -1.510423 0.899451 -0.092482 0.352571 3 O 1 S -12.329855 8.133947 -0.529440 -0.057432 0.119059 4 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000 5 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 6 O 1 Z -0.044103 0.156309 -0.299919 0.063034 0.381340 7 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000 8 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 9 O 1 Z -10.151435 4.651856 0.971565 0.251573 -0.215012 10 O 1 XX 0.000931 -0.054029 0.026353 -0.473894 -0.228736 11 O 1 YY 0.000931 -0.054029 0.026353 -0.473894 -0.228736 12 O 1 ZZ -0.001862 0.108057 -0.052706 0.947788 0.457473 13 O 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000 14 O 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000 15 O 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000 16 O 1 S -19.684032 -7.208716 0.018823 0.050377 -0.052830 17 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000 18 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 19 O 1 Z -5.185786 -2.543087 -0.516367 -0.152297 0.188380 20 O 1 XX 1.548686 -0.712740 -0.114598 0.365200 -0.228141 21 O 1 YY 1.548686 -0.712740 -0.114598 0.365200 -0.228141 22 O 1 ZZ -3.097372 1.425480 0.229195 -0.730400 0.456282 23 O 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000 24 O 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000 25 O 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000 26 O 2 S -0.878196 0.817155 -0.378332 0.076007 -0.129459 27 O 2 S -1.550594 1.510423 -0.899451 0.092482 -0.352571 28 O 2 S 12.329855 -8.133947 0.529440 0.057432 -0.119059 29 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000 30 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 31 O 2 Z -0.044103 0.156309 -0.299919 0.063034 0.381340 32 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000 33 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 34 O 2 Z -10.151435 4.651856 0.971565 0.251573 -0.215012 35 O 2 XX -0.000931 0.054029 -0.026353 0.473894 0.228736 36 O 2 YY -0.000931 0.054029 -0.026353 0.473894 0.228736 37 O 2 ZZ 0.001862 -0.108057 0.052706 -0.947788 -0.457473 38 O 2 XY -0.000000 -0.000000 0.000000 0.000000 0.000000 39 O 2 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000 40 O 2 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000 41 O 2 S 19.684032 7.208716 -0.018823 -0.050377 0.052830 42 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000 43 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 44 O 2 Z -5.185786 -2.543087 -0.516367 -0.152297 0.188380 45 O 2 XX -1.548686 0.712740 0.114598 -0.365200 0.228141 46 O 2 YY -1.548686 0.712740 0.114598 -0.365200 0.228141 47 O 2 ZZ 3.097372 -1.425480 -0.229195 0.730400 -0.456282 48 O 2 XY -0.000000 -0.000000 0.000000 0.000000 0.000000 49 O 2 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000 50 O 2 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000 26 27 28 29 30 -4.2665 -4.8965 -6.4342 -4.1567 -6.3053 A2U B2G B2G B2U B2U 1 O 1 S 0.049998 0.000000 0.000000 -0.000000 -0.000000 2 O 1 S 0.199313 0.000000 0.000000 -0.000000 -0.000000 3 O 1 S 0.056534 0.000000 0.000000 -0.000000 -0.000000 4 O 1 X 0.000000 0.000000 0.000000 -0.000000 -0.000000 5 O 1 Y 0.000000 0.000000 0.000000 -0.000000 -0.000000 6 O 1 Z -0.221071 0.000000 0.000000 -0.000000 -0.000000 7 O 1 X 0.000000 0.000000 0.000000 -0.000000 -0.000000 8 O 1 Y 0.000000 0.000000 0.000000 -0.000000 -0.000000 9 O 1 Z 0.059598 0.000000 0.000000 -0.000000 -0.000000 10 O 1 XX -0.007627 0.000000 0.000000 -0.553224 0.476475 11 O 1 YY -0.007627 0.000000 0.000000 0.553224 -0.476475 12 O 1 ZZ 0.015254 0.000000 0.000000 -0.000000 -0.000000 13 O 1 XY 0.000000 0.755939 0.307465 -0.000000 -0.000000 14 O 1 XZ 0.000000 0.000000 0.000000 -0.000000 -0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 -0.000000 -0.000000 16 O 1 S -0.156338 0.000000 0.000000 -0.000000 -0.000000 17 O 1 X 0.000000 0.000000 0.000000 -0.000000 -0.000000 18 O 1 Y 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 O 1 Z 0.501834 0.000000 0.000000 -0.000000 -0.000000 20 O 1 XX 0.075010 0.000000 0.000000 0.889604 0.296309 21 O 1 YY 0.075010 0.000000 0.000000 -0.889604 -0.296309 22 O 1 ZZ -0.150020 0.000000 0.000000 -0.000000 -0.000000 23 O 1 XY 0.000000 -0.567825 0.409325 -0.000000 -0.000000 24 O 1 XZ 0.000000 0.000000 0.000000 -0.000000 -0.000000 25 O 1 YZ 0.000000 0.000000 0.000000 -0.000000 -0.000000 26 O 2 S -0.049998 0.000000 0.000000 -0.000000 -0.000000 27 O 2 S -0.199313 0.000000 0.000000 -0.000000 -0.000000 28 O 2 S -0.056534 0.000000 0.000000 -0.000000 -0.000000 29 O 2 X 0.000000 0.000000 0.000000 -0.000000 -0.000000 30 O 2 Y 0.000000 0.000000 0.000000 -0.000000 -0.000000 31 O 2 Z -0.221071 0.000000 0.000000 -0.000000 -0.000000 32 O 2 X 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 O 2 Y 0.000000 0.000000 0.000000 -0.000000 -0.000000 34 O 2 Z 0.059598 0.000000 0.000000 -0.000000 -0.000000 35 O 2 XX 0.007627 0.000000 0.000000 0.553224 -0.476475 36 O 2 YY 0.007627 0.000000 0.000000 -0.553224 0.476475 37 O 2 ZZ -0.015254 0.000000 0.000000 -0.000000 -0.000000 38 O 2 XY 0.000000 0.755939 0.307465 -0.000000 -0.000000 39 O 2 XZ 0.000000 0.000000 0.000000 -0.000000 -0.000000 40 O 2 YZ 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 O 2 S 0.156338 0.000000 0.000000 -0.000000 -0.000000 42 O 2 X 0.000000 0.000000 0.000000 -0.000000 -0.000000 43 O 2 Y 0.000000 0.000000 0.000000 -0.000000 -0.000000 44 O 2 Z 0.501834 0.000000 0.000000 -0.000000 -0.000000 45 O 2 XX -0.075010 0.000000 0.000000 -0.889604 -0.296309 46 O 2 YY -0.075010 0.000000 0.000000 0.889604 0.296309 47 O 2 ZZ 0.150020 0.000000 0.000000 -0.000000 -0.000000 48 O 2 XY 0.000000 -0.567825 0.409325 -0.000000 -0.000000 49 O 2 XZ 0.000000 0.000000 0.000000 -0.000000 -0.000000 50 O 2 YZ 0.000000 0.000000 0.000000 -0.000000 -0.000000 31 32 33 34 35 -4.4055 -2.8983 -5.3350 -6.5371 -4.4055 EG EG EG EG EG 1 O 1 S 0.000000 -0.000000 0.000000 0.000000 -0.000000 2 O 1 S 0.000000 -0.000000 0.000000 0.000000 -0.000000 3 O 1 S 0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 1 X 0.000000 -0.000000 0.000000 0.000000 -0.335821 5 O 1 Y -0.335821 0.173717 -0.418743 0.356846 -0.000000 6 O 1 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000 7 O 1 X 0.000000 -0.000000 0.000000 0.000000 2.557700 8 O 1 Y 2.557700 -0.300042 0.401974 -0.120552 -0.000000 9 O 1 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 O 1 XX 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 O 1 YY 0.000000 -0.000000 0.000000 0.000000 -0.000000 12 O 1 ZZ 0.000000 -0.000000 0.000000 0.000000 -0.000000 13 O 1 XY 0.000000 -0.000000 0.000000 0.000000 -0.000000 14 O 1 XZ 0.000000 -0.000000 0.000000 0.000000 -0.324203 15 O 1 YZ -0.324203 -0.172054 0.589183 0.606493 -0.000000 16 O 1 S 0.000000 -0.000000 0.000000 0.000000 -0.000000 17 O 1 X 0.000000 -0.000000 0.000000 0.000000 -0.132080 18 O 1 Y -0.132080 2.044910 0.250515 -0.066367 -0.000000 19 O 1 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000 20 O 1 XX 0.000000 -0.000000 0.000000 0.000000 -0.000000 21 O 1 YY 0.000000 -0.000000 0.000000 0.000000 -0.000000 22 O 1 ZZ 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 O 1 XY 0.000000 -0.000000 0.000000 0.000000 -0.000000 24 O 1 XZ 0.000000 -0.000000 0.000000 0.000000 2.119225 25 O 1 YZ 2.119225 0.488024 -0.443374 0.285513 -0.000000 26 O 2 S 0.000000 -0.000000 0.000000 0.000000 -0.000000 27 O 2 S 0.000000 -0.000000 0.000000 0.000000 -0.000000 28 O 2 S 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 O 2 X 0.000000 -0.000000 0.000000 0.000000 0.335821 30 O 2 Y 0.335821 -0.173717 0.418743 -0.356846 -0.000000 31 O 2 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000 32 O 2 X 0.000000 -0.000000 0.000000 0.000000 -2.557700 33 O 2 Y -2.557700 0.300042 -0.401974 0.120552 -0.000000 34 O 2 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000 35 O 2 XX 0.000000 -0.000000 0.000000 0.000000 -0.000000 36 O 2 YY 0.000000 -0.000000 0.000000 0.000000 -0.000000 37 O 2 ZZ 0.000000 -0.000000 0.000000 0.000000 -0.000000 38 O 2 XY 0.000000 -0.000000 0.000000 0.000000 -0.000000 39 O 2 XZ 0.000000 -0.000000 0.000000 0.000000 -0.324203 40 O 2 YZ -0.324203 -0.172054 0.589183 0.606493 -0.000000 41 O 2 S 0.000000 -0.000000 0.000000 0.000000 -0.000000 42 O 2 X 0.000000 -0.000000 0.000000 0.000000 0.132080 43 O 2 Y 0.132080 -2.044910 -0.250515 0.066367 -0.000000 44 O 2 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000 45 O 2 XX 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 O 2 YY 0.000000 -0.000000 0.000000 0.000000 -0.000000 47 O 2 ZZ 0.000000 -0.000000 0.000000 0.000000 -0.000000 48 O 2 XY 0.000000 -0.000000 0.000000 0.000000 -0.000000 49 O 2 XZ 0.000000 -0.000000 0.000000 0.000000 2.119225 50 O 2 YZ 2.119225 0.488024 -0.443374 0.285513 -0.000000 36 37 38 39 40 -2.8983 -5.3350 -6.5371 -4.9199 -5.6272 EG EG EG EU EU 1 O 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 2 O 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 3 O 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 4 O 1 X 0.173717 -0.418743 0.356846 -0.487921 -0.380824 5 O 1 Y 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 6 O 1 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 7 O 1 X -0.300042 0.401974 -0.120552 0.845739 0.269329 8 O 1 Y 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 9 O 1 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 10 O 1 XX 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 O 1 YY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 O 1 ZZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 O 1 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 O 1 XZ -0.172054 0.589183 0.606493 0.318169 -0.593758 15 O 1 YZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 16 O 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 O 1 X 2.044910 0.250515 -0.066367 -0.443764 -0.157442 18 O 1 Y 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 O 1 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 20 O 1 XX 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 O 1 YY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 O 1 ZZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 23 O 1 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 24 O 1 XZ 0.488024 -0.443374 0.285513 -0.483619 0.608685 25 O 1 YZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 26 O 2 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 27 O 2 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 28 O 2 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 29 O 2 X -0.173717 0.418743 -0.356846 -0.487921 -0.380824 30 O 2 Y 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 O 2 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 O 2 X 0.300042 -0.401974 0.120552 0.845739 0.269329 33 O 2 Y 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 34 O 2 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 35 O 2 XX 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 36 O 2 YY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 37 O 2 ZZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 38 O 2 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 39 O 2 XZ -0.172054 0.589183 0.606493 -0.318169 0.593758 40 O 2 YZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 41 O 2 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 42 O 2 X -2.044910 -0.250515 0.066367 -0.443764 -0.157442 43 O 2 Y 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 44 O 2 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 45 O 2 XX 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 O 2 YY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 47 O 2 ZZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 48 O 2 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 49 O 2 XZ 0.488024 -0.443374 0.285513 0.483619 -0.608685 50 O 2 YZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 41 42 43 44 45 -5.5345 -6.0614 -4.9199 -5.6272 -5.5345 EU EU EU EU EU 1 O 1 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000 2 O 1 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000 3 O 1 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000 4 O 1 X -0.347779 0.023421 -0.000000 -0.000000 -0.000000 5 O 1 Y -0.000000 0.000000 -0.487921 -0.380824 -0.347779 6 O 1 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 O 1 X -0.012133 -0.074094 -0.000000 -0.000000 -0.000000 8 O 1 Y -0.000000 0.000000 0.845739 0.269329 -0.012133 9 O 1 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 O 1 XX -0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 O 1 YY -0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 O 1 ZZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 O 1 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 O 1 XZ 0.257397 0.325326 -0.000000 -0.000000 -0.000000 15 O 1 YZ -0.000000 0.000000 0.318169 -0.593758 0.257397 16 O 1 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 O 1 X 0.421986 -0.258584 -0.000000 -0.000000 -0.000000 18 O 1 Y -0.000000 0.000000 -0.443764 -0.157442 0.421986 19 O 1 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 O 1 XX -0.000000 0.000000 -0.000000 -0.000000 -0.000000 21 O 1 YY -0.000000 0.000000 -0.000000 -0.000000 -0.000000 22 O 1 ZZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 O 1 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 O 1 XZ 0.111296 0.298104 -0.000000 -0.000000 -0.000000 25 O 1 YZ -0.000000 0.000000 -0.483619 0.608685 0.111296 26 O 2 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000 27 O 2 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000 28 O 2 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000 29 O 2 X -0.347779 0.023421 -0.000000 -0.000000 -0.000000 30 O 2 Y -0.000000 0.000000 -0.487921 -0.380824 -0.347779 31 O 2 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 O 2 X -0.012133 -0.074094 -0.000000 -0.000000 -0.000000 33 O 2 Y -0.000000 0.000000 0.845739 0.269329 -0.012133 34 O 2 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 35 O 2 XX -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 O 2 YY -0.000000 0.000000 -0.000000 -0.000000 -0.000000 37 O 2 ZZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000 38 O 2 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000 39 O 2 XZ -0.257397 -0.325326 -0.000000 -0.000000 -0.000000 40 O 2 YZ -0.000000 0.000000 -0.318169 0.593758 -0.257397 41 O 2 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000 42 O 2 X 0.421986 -0.258584 -0.000000 -0.000000 -0.000000 43 O 2 Y -0.000000 0.000000 -0.443764 -0.157442 0.421986 44 O 2 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000 45 O 2 XX -0.000000 0.000000 -0.000000 -0.000000 -0.000000 46 O 2 YY -0.000000 0.000000 -0.000000 -0.000000 -0.000000 47 O 2 ZZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000 48 O 2 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000 49 O 2 XZ -0.111296 -0.298104 -0.000000 -0.000000 -0.000000 50 O 2 YZ -0.000000 0.000000 0.483619 -0.608685 -0.111296 46 -6.0614 EU 1 O 1 S 0.000000 2 O 1 S 0.000000 3 O 1 S 0.000000 4 O 1 X 0.000000 5 O 1 Y 0.023421 6 O 1 Z 0.000000 7 O 1 X 0.000000 8 O 1 Y -0.074094 9 O 1 Z 0.000000 10 O 1 XX 0.000000 11 O 1 YY 0.000000 12 O 1 ZZ 0.000000 13 O 1 XY 0.000000 14 O 1 XZ 0.000000 15 O 1 YZ 0.325326 16 O 1 S 0.000000 17 O 1 X 0.000000 18 O 1 Y -0.258584 19 O 1 Z 0.000000 20 O 1 XX 0.000000 21 O 1 YY 0.000000 22 O 1 ZZ 0.000000 23 O 1 XY 0.000000 24 O 1 XZ 0.000000 25 O 1 YZ 0.298104 26 O 2 S 0.000000 27 O 2 S 0.000000 28 O 2 S 0.000000 29 O 2 X 0.000000 30 O 2 Y 0.023421 31 O 2 Z 0.000000 32 O 2 X 0.000000 33 O 2 Y -0.074094 34 O 2 Z 0.000000 35 O 2 XX 0.000000 36 O 2 YY 0.000000 37 O 2 ZZ 0.000000 38 O 2 XY 0.000000 39 O 2 XZ 0.000000 40 O 2 YZ -0.325326 41 O 2 S 0.000000 42 O 2 X 0.000000 43 O 2 Y -0.258584 44 O 2 Z 0.000000 45 O 2 XX 0.000000 46 O 2 YY 0.000000 47 O 2 ZZ 0.000000 48 O 2 XY 0.000000 49 O 2 XZ 0.000000 50 O 2 YZ -0.298104 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- 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). -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 80.00% ----------------- MCSCF CALCULATION ----------------- ----- NUCLEAR ENERGY ----- = 28.0504908836 ----------------------- ---------------------------- GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE ----------------------- ---------------------------- GROUP=D4H NPRT= 2 FORS= T INTACT= F FOCI= F MXNINT= 600000 SOCI= F MXNEME= 10000 IEXCIT= 0 -CORE- -INTERNAL- -EXTERNAL- NFZC= 0 NDOC= 5 NEXT= 0 NMCC= 2 NAOS= 0 NFZV= 0 NBOS= 0 NALP= 2 NVAL= 1 THE MAXIMUM ELECTRON EXCITATION WILL BE 4 SYMMETRIES FOR THE 2 CORE, 8 ACTIVE, 0 EXTERNAL MO-S ARE CORE= A2U A1G ACTIVE= A1G A2U EU EU A1G EG EG A2U DOC DOC DOC DOC DOC ALP ALP VAL MOLECULAR CHARGE = 0 NUMBER OF ALPHA ELECTRONS = 9 NUMBER OF BETA ELECTRONS = 7 THE ELECTRONIC STATE IS 3-A2G THE ELECTRONIC STATE IS 3-B2G UNABLE TO MAKE AN UNAMBIGUOUS DETERMINATION OF THE SPATIAL SYMMETRY IN THIS NONABELIAN GROUP. THE DISTINCT ROW TABLE HAS 64 ROWS. THE WAVEFUNCTION CONTAINS 48 WALKS (CSF-S). DETERMINANT CONTRIBUTION TO CSF'S (BETA IS MINUS) ------------------------------------------------- CASE VECTOR = 1 12244444 FOR MS=S-0 CSF 1: C( 1)= 1.000000 : 5 6 4 -4 7 -7 3 -3 9 -9 8 -8 CASE VECTOR = 2 14444422 FOR MS=S-0 CSF 2: C( 1)= 1.000000 : 5 -5 6 -6 4 -4 7 -7 3 -3 9 8 CASE VECTOR = 3 22234444 FOR MS=S-0 CSF 3: C( 1)=-0.288675 : -10 5 6 4 7 -7 3 -3 9 -9 8 -8 C( 2)=-0.288675 : 10 -5 6 4 7 -7 3 -3 9 -9 8 -8 C( 3)=-0.288675 : 10 5 -6 4 7 -7 3 -3 9 -9 8 -8 C( 4)= 0.866025 : 10 5 6 -4 7 -7 3 -3 9 -9 8 -8 CASE VECTOR = 4 22324444 FOR MS=S-0 CSF 4: C( 1)= 0.408248 : -10 5 6 4 7 -7 3 -3 9 -9 8 -8 C( 2)= 0.408248 : 10 -5 6 4 7 -7 3 -3 9 -9 8 -8 C( 3)=-0.816497 : 10 5 -6 4 7 -7 3 -3 9 -9 8 -8 CASE VECTOR = 5 22442443 FOR MS=S-0 CSF 5: C( 1)=-0.288675 : -10 5 6 -6 4 -4 7 3 -3 9 -9 8 C( 2)=-0.288675 : 10 -5 6 -6 4 -4 7 3 -3 9 -9 8 C( 3)=-0.288675 : 10 5 6 -6 4 -4 -7 3 -3 9 -9 8 C( 4)= 0.866025 : 10 5 6 -6 4 -4 7 3 -3 9 -9 -8 CASE VECTOR = 6 22443442 FOR MS=S-0 CSF 6: C( 1)= 0.408248 : -10 5 6 -6 4 -4 7 3 -3 9 -9 8 C( 2)= 0.408248 : 10 -5 6 -6 4 -4 7 3 -3 9 -9 8 C( 3)=-0.816497 : 10 5 6 -6 4 -4 -7 3 -3 9 -9 8 CASE VECTOR = 7 22444243 FOR MS=S-0 CSF 7: C( 1)= 0.288675 : -10 5 6 -6 4 -4 7 -7 3 9 -9 8 C( 2)= 0.288675 : 10 -5 6 -6 4 -4 7 -7 3 9 -9 8 C( 3)= 0.288675 : 10 5 6 -6 4 -4 7 -7 -3 9 -9 8 C( 4)=-0.866025 : 10 5 6 -6 4 -4 7 -7 3 9 -9 -8 CASE VECTOR = 8 22444342 FOR MS=S-0 CSF 8: C( 1)=-0.408248 : -10 5 6 -6 4 -4 7 -7 3 9 -9 8 C( 2)=-0.408248 : 10 -5 6 -6 4 -4 7 -7 3 9 -9 8 C( 3)= 0.816497 : 10 5 6 -6 4 -4 7 -7 -3 9 -9 8 CASE VECTOR = 9 23224444 FOR MS=S-0 CSF 9: C( 1)=-0.707107 : -10 5 6 4 7 -7 3 -3 9 -9 8 -8 C( 2)= 0.707107 : 10 -5 6 4 7 -7 3 -3 9 -9 8 -8 CASE VECTOR = 10 23442442 FOR MS=S-0 CSF 10: C( 1)=-0.707107 : -10 5 6 -6 4 -4 7 3 -3 9 -9 8 C( 2)= 0.707107 : 10 -5 6 -6 4 -4 7 3 -3 9 -9 8 CASE VECTOR = 11 23444242 FOR MS=S-0 CSF 11: C( 1)= 0.707107 : -10 5 6 -6 4 -4 7 -7 3 9 -9 8 C( 2)=-0.707107 : 10 -5 6 -6 4 -4 7 -7 3 9 -9 8 CASE VECTOR = 12 24242434 FOR MS=S-0 CSF 12: C( 1)=-0.288675 : -10 5 -5 6 4 -4 7 3 -3 9 8 -8 C( 2)=-0.288675 : 10 5 -5 -6 4 -4 7 3 -3 9 8 -8 C( 3)=-0.288675 : 10 5 -5 6 4 -4 -7 3 -3 9 8 -8 C( 4)= 0.866025 : 10 5 -5 6 4 -4 7 3 -3 -9 8 -8 CASE VECTOR = 13 24243424 FOR MS=S-0 CSF 13: C( 1)= 0.408248 : -10 5 -5 6 4 -4 7 3 -3 9 8 -8 C( 2)= 0.408248 : 10 5 -5 -6 4 -4 7 3 -3 9 8 -8 C( 3)=-0.816497 : 10 5 -5 6 4 -4 -7 3 -3 9 8 -8 CASE VECTOR = 14 24244234 FOR MS=S-0 CSF 14: C( 1)= 0.288675 : -10 5 -5 6 4 -4 7 -7 3 9 8 -8 C( 2)= 0.288675 : 10 5 -5 -6 4 -4 7 -7 3 9 8 -8 C( 3)= 0.288675 : 10 5 -5 6 4 -4 7 -7 -3 9 8 -8 C( 4)=-0.866025 : 10 5 -5 6 4 -4 7 -7 3 -9 8 -8 CASE VECTOR = 15 24244324 FOR MS=S-0 CSF 15: C( 1)=-0.408248 : -10 5 -5 6 4 -4 7 -7 3 9 8 -8 C( 2)=-0.408248 : 10 5 -5 -6 4 -4 7 -7 3 9 8 -8 C( 3)= 0.816497 : 10 5 -5 6 4 -4 7 -7 -3 9 8 -8 CASE VECTOR = 16 24342424 FOR MS=S-0 CSF 16: C( 1)=-0.707107 : -10 5 -5 6 4 -4 7 3 -3 9 8 -8 C( 2)= 0.707107 : 10 5 -5 -6 4 -4 7 3 -3 9 8 -8 CASE VECTOR = 17 24344224 FOR MS=S-0 CSF 17: C( 1)= 0.707107 : -10 5 -5 6 4 -4 7 -7 3 9 8 -8 C( 2)=-0.707107 : 10 5 -5 -6 4 -4 7 -7 3 9 8 -8 CASE VECTOR = 18 24424423 FOR MS=S-0 CSF 18: C( 1)=-0.288675 : -10 5 -5 6 -6 4 7 -7 3 -3 9 8 C( 2)=-0.288675 : 10 5 -5 6 -6 -4 7 -7 3 -3 9 8 C( 3)=-0.288675 : 10 5 -5 6 -6 4 7 -7 3 -3 -9 8 C( 4)= 0.866025 : 10 5 -5 6 -6 4 7 -7 3 -3 9 -8 CASE VECTOR = 19 24424432 FOR MS=S-0 CSF 19: C( 1)= 0.408248 : -10 5 -5 6 -6 4 7 -7 3 -3 9 8 C( 2)= 0.408248 : 10 5 -5 6 -6 -4 7 -7 3 -3 9 8 C( 3)=-0.816497 : 10 5 -5 6 -6 4 7 -7 3 -3 -9 8 CASE VECTOR = 20 24434422 FOR MS=S-0 CSF 20: C( 1)=-0.707107 : -10 5 -5 6 -6 4 7 -7 3 -3 9 8 C( 2)= 0.707107 : 10 5 -5 6 -6 -4 7 -7 3 -3 9 8 CASE VECTOR = 21 41444422 FOR MS=S-0 CSF 21: C( 1)= 1.000000 : 10-10 6 -6 4 -4 7 -7 3 -3 9 8 CASE VECTOR = 22 42214444 FOR MS=S-0 CSF 22: C( 1)= 1.000000 : 10-10 5 6 7 -7 3 -3 9 -9 8 -8 CASE VECTOR = 23 42241444 FOR MS=S-0 CSF 23: C( 1)= 1.000000 : 10-10 5 6 4 -4 3 -3 9 -9 8 -8 CASE VECTOR = 24 42242344 FOR MS=S-0 CSF 24: C( 1)=-0.288675 : 10-10 -5 6 4 -4 7 3 9 -9 8 -8 C( 2)=-0.288675 : 10-10 5 -6 4 -4 7 3 9 -9 8 -8 C( 3)=-0.288675 : 10-10 5 6 4 -4 -7 3 9 -9 8 -8 C( 4)= 0.866025 : 10-10 5 6 4 -4 7 -3 9 -9 8 -8 CASE VECTOR = 25 42243244 FOR MS=S-0 CSF 25: C( 1)= 0.408248 : 10-10 -5 6 4 -4 7 3 9 -9 8 -8 C( 2)= 0.408248 : 10-10 5 -6 4 -4 7 3 9 -9 8 -8 C( 3)=-0.816497 : 10-10 5 6 4 -4 -7 3 9 -9 8 -8 CASE VECTOR = 26 42244144 FOR MS=S-0 CSF 26: C( 1)= 1.000000 : 10-10 5 6 4 -4 7 -7 9 -9 8 -8 CASE VECTOR = 27 42244414 FOR MS=S-0 CSF 27: C( 1)= 1.000000 : 10-10 5 6 4 -4 7 -7 3 -3 8 -8 CASE VECTOR = 28 42244441 FOR MS=S-0 CSF 28: C( 1)= 1.000000 : 10-10 5 6 4 -4 7 -7 3 -3 9 -9 CASE VECTOR = 29 42342244 FOR MS=S-0 CSF 29: C( 1)=-0.707107 : 10-10 -5 6 4 -4 7 3 9 -9 8 -8 C( 2)= 0.707107 : 10-10 5 -6 4 -4 7 3 9 -9 8 -8 CASE VECTOR = 30 42422443 FOR MS=S-0 CSF 30: C( 1)= 0.288675 : 10-10 -5 6 -6 4 7 3 -3 9 -9 8 C( 2)= 0.288675 : 10-10 5 6 -6 -4 7 3 -3 9 -9 8 C( 3)= 0.288675 : 10-10 5 6 -6 4 -7 3 -3 9 -9 8 C( 4)=-0.866025 : 10-10 5 6 -6 4 7 3 -3 9 -9 -8 CASE VECTOR = 31 42423442 FOR MS=S-0 CSF 31: C( 1)=-0.408248 : 10-10 -5 6 -6 4 7 3 -3 9 -9 8 C( 2)=-0.408248 : 10-10 5 6 -6 -4 7 3 -3 9 -9 8 C( 3)= 0.816497 : 10-10 5 6 -6 4 -7 3 -3 9 -9 8 CASE VECTOR = 32 42424243 FOR MS=S-0 CSF 32: C( 1)=-0.288675 : 10-10 -5 6 -6 4 7 -7 3 9 -9 8 C( 2)=-0.288675 : 10-10 5 6 -6 -4 7 -7 3 9 -9 8 C( 3)=-0.288675 : 10-10 5 6 -6 4 7 -7 -3 9 -9 8 C( 4)= 0.866025 : 10-10 5 6 -6 4 7 -7 3 9 -9 -8 CASE VECTOR = 33 42424342 FOR MS=S-0 CSF 33: C( 1)= 0.408248 : 10-10 -5 6 -6 4 7 -7 3 9 -9 8 C( 2)= 0.408248 : 10-10 5 6 -6 -4 7 -7 3 9 -9 8 C( 3)=-0.816497 : 10-10 5 6 -6 4 7 -7 -3 9 -9 8 CASE VECTOR = 34 42432442 FOR MS=S-0 CSF 34: C( 1)= 0.707107 : 10-10 -5 6 -6 4 7 3 -3 9 -9 8 C( 2)=-0.707107 : 10-10 5 6 -6 -4 7 3 -3 9 -9 8 CASE VECTOR = 35 42434242 FOR MS=S-0 CSF 35: C( 1)=-0.707107 : 10-10 -5 6 -6 4 7 -7 3 9 -9 8 C( 2)= 0.707107 : 10-10 5 6 -6 -4 7 -7 3 9 -9 8 CASE VECTOR = 36 44144422 FOR MS=S-0 CSF 36: C( 1)= 1.000000 : 10-10 5 -5 4 -4 7 -7 3 -3 9 8 CASE VECTOR = 37 44222434 FOR MS=S-0 CSF 37: C( 1)= 0.288675 : 10-10 5 -5 -6 4 7 3 -3 9 8 -8 C( 2)= 0.288675 : 10-10 5 -5 6 -4 7 3 -3 9 8 -8 C( 3)= 0.288675 : 10-10 5 -5 6 4 -7 3 -3 9 8 -8 C( 4)=-0.866025 : 10-10 5 -5 6 4 7 3 -3 -9 8 -8 CASE VECTOR = 38 44223424 FOR MS=S-0 CSF 38: C( 1)=-0.408248 : 10-10 5 -5 -6 4 7 3 -3 9 8 -8 C( 2)=-0.408248 : 10-10 5 -5 6 -4 7 3 -3 9 8 -8 C( 3)= 0.816497 : 10-10 5 -5 6 4 -7 3 -3 9 8 -8 CASE VECTOR = 39 44224234 FOR MS=S-0 CSF 39: C( 1)=-0.288675 : 10-10 5 -5 -6 4 7 -7 3 9 8 -8 C( 2)=-0.288675 : 10-10 5 -5 6 -4 7 -7 3 9 8 -8 C( 3)=-0.288675 : 10-10 5 -5 6 4 7 -7 -3 9 8 -8 C( 4)= 0.866025 : 10-10 5 -5 6 4 7 -7 3 -9 8 -8 CASE VECTOR = 40 44224324 FOR MS=S-0 CSF 40: C( 1)= 0.408248 : 10-10 5 -5 -6 4 7 -7 3 9 8 -8 C( 2)= 0.408248 : 10-10 5 -5 6 -4 7 -7 3 9 8 -8 C( 3)=-0.816497 : 10-10 5 -5 6 4 7 -7 -3 9 8 -8 CASE VECTOR = 41 44232424 FOR MS=S-0 CSF 41: C( 1)= 0.707107 : 10-10 5 -5 -6 4 7 3 -3 9 8 -8 C( 2)=-0.707107 : 10-10 5 -5 6 -4 7 3 -3 9 8 -8 CASE VECTOR = 42 44234224 FOR MS=S-0 CSF 42: C( 1)=-0.707107 : 10-10 5 -5 -6 4 7 -7 3 9 8 -8 C( 2)= 0.707107 : 10-10 5 -5 6 -4 7 -7 3 9 8 -8 CASE VECTOR = 43 44414422 FOR MS=S-0 CSF 43: C( 1)= 1.000000 : 10-10 5 -5 6 -6 7 -7 3 -3 9 8 CASE VECTOR = 44 44441422 FOR MS=S-0 CSF 44: C( 1)= 1.000000 : 10-10 5 -5 6 -6 4 -4 3 -3 9 8 CASE VECTOR = 45 44442223 FOR MS=S-0 CSF 45: C( 1)=-0.288675 : 10-10 5 -5 6 -6 4 -4 -7 3 9 8 C( 2)=-0.288675 : 10-10 5 -5 6 -6 4 -4 7 -3 9 8 C( 3)=-0.288675 : 10-10 5 -5 6 -6 4 -4 7 3 -9 8 C( 4)= 0.866025 : 10-10 5 -5 6 -6 4 -4 7 3 9 -8 CASE VECTOR = 46 44442232 FOR MS=S-0 CSF 46: C( 1)= 0.408248 : 10-10 5 -5 6 -6 4 -4 -7 3 9 8 C( 2)= 0.408248 : 10-10 5 -5 6 -6 4 -4 7 -3 9 8 C( 3)=-0.816497 : 10-10 5 -5 6 -6 4 -4 7 3 -9 8 CASE VECTOR = 47 44442322 FOR MS=S-0 CSF 47: C( 1)=-0.707107 : 10-10 5 -5 6 -6 4 -4 -7 3 9 8 C( 2)= 0.707107 : 10-10 5 -5 6 -6 4 -4 7 -3 9 8 CASE VECTOR = 48 44444122 FOR MS=S-0 CSF 48: C( 1)= 1.000000 : 10-10 5 -5 6 -6 4 -4 7 -7 9 8 TOTAL NUMBER OF INTEGRALS = 140 NUMBER OF INTEGRALS/GROUP = 140 NUMBER OF INTEGRAL GROUPS = 1 MAXIMUM RECORD SIZES ARE 500 FOR UNIT 11 48 FOR UNIT 12 30001 FOR UNIT 15 30001 FOR UNIT 16 ...... END OF -DRT- GENERATION ...... STEP CPU TIME = 9.36 TOTAL CPU TIME = 9.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.4 SECONDS, CPU UTILIZATION IS 99.79% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION SCHWARZ INEQUALITY OVERHEAD: 1275 INTEGRALS, T= 0.00 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 2 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 10 TOTAL NUMBER OF MOLECULAR ORBITALS = 46 TOTAL NUMBER OF ATOMIC ORBITALS = 50 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE... PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 2757400000 # OF WORDS NEEDED = 755840 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 15580 ----- FROZEN CORE ENERGY = -130.3920236175 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.13 TOTAL CPU TIME = 9.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79% ------------------------ GUGA-CI INTEGRAL SORTING ------------------------ 630273 WORDS NEEDED TO SORT 140 GUGA INTEGRALS IN MEMORY 2757400000 WORDS ARE AVAILABLE CHOOSING IN-MEMORY SORTING... IN CORE ALGORITHM SORTED 10 NON-ZERO 1E- INTEGRALS IN CORE ALGORITHM SORTED 122 NON-ZERO 2E- INTEGRALS ...... END OF INTEGRAL SORTING ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79% ------------------------- --------------------------------------- ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE ------------------------- --------------------------------------- COMPUTING THE HAMILTONIAN FOR THE 48 CSF-S... 1851 IS THE TOTAL NUMBER OF GENERATED LOOPS 1851 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 1848 IS THE TOTAL NUMBER OF PROCESSED LOOPS 954 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS. 894 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 10000 ELEMENTS. ...... END OF ENERGY MATRIX CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.69% ----------------------------------------- DAVIDSON METHOD CI-MATRIX DIAGONALIZATION WRITTEN BY STEVE ELBERT ----------------------------------------- NUMBER OF STATES REQUESTED = 1 MAX. NUMB. OF EXPAN. VEC = 30 MAX. NUMB. IMPROVED STATES = 1 MAX. NUMB. OF ITERATIONS = 500 CONVERGENCE CRITERION = 1.0E-05 CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY NUMBER OF WORDS AVAILABLE = 2757400000 NUMBER OF WORDS USED = 32826 ENERGY MATRIX BUFFER SIZE = 10000 SOLUTION FOUND WITH DIRECT METHOD STATE # 1 ENERGY = -149.724354222 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.153748 22112220 2 0.969927 22222110 4 0.003504 21112221 5 0.004565 22121121 6 -0.102676 22121121 7 0.004483 12122121 8 0.002229 12122121 9 -0.006070 21112221 10 0.038423 22121121 11 -0.011569 12122121 12 -0.004565 22211211 13 0.102676 22211211 14 -0.004483 12212211 15 -0.002229 12212211 16 -0.038423 22211211 17 0.011569 12212211 18 0.023948 21222111 19 -0.033868 21222111 20 -0.001719 21222111 21 -0.016377 22022112 22 0.002128 20112222 23 0.035935 22110222 24 0.000545 12111222 25 -0.000115 12111222 26 0.001380 02112222 27 -0.000206 22112202 28 -0.000206 22112022 30 0.001876 21121122 31 0.006754 21121122 32 -0.000329 11122122 33 -0.004426 11122122 34 -0.000135 21121122 35 -0.002525 11122122 36 -0.016377 22202112 37 -0.001876 21211212 38 -0.006754 21211212 39 0.000329 11212212 40 0.004426 11212212 41 0.000135 21211212 42 0.002525 11212212 43 -0.022549 20222112 44 -0.081291 22220112 45 -0.002421 12221112 46 0.003424 12221112 47 -0.009914 12221112 48 -0.014718 02222112 ...... END OF CI-MATRIX DIAGONALIZATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.69% ------------------------------------- 2-PARTICLE DENSITY MATRIX CALCULATION ------------------------------------- 2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S). STATE WEIGHT ENERGY 1 1.000000 -149.7243542217 1851 -DM2- LOOPS WERE GENERATED 1851 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 1 RECORDS OF LENGTH600000 WRITTEN TO FILE 15 ...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79% ---------------------------------- 2-PARTICLE DENSITY MATRIX LABELING ---------------------------------- 646643 WORDS NEEDED TO LABEL DM2 MATRIX 1 RECORDS OF LENGTH600000 READ FROM FILE 15 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 16 ...... END OF 2-PARTICLE DENSITY MATRIX LABELING ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79% -------------- -DM2- ORDERING -------------- 30703 WORDS NEEDED (2757400000 AVAILABLE) TO ORDER DM2 IN MEMORY CHOOSING IN MEMORY ORDERING... 1 RECORDS OF LENGTH 15000 READ FROM FILE 16 122 DM2 VALUES IN 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15 ...... END OF -DM2- ORDERING ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79% -------------------------------- ----------------------------- MCHF NEWTON-RAPHSON OPTIMIZATION CODE WRITTEN BY MICHEL DUPUIS -------------------------------- ----------------------------- FORMING FOCK OPERATOR OVER ACTIVE ORBITAL DENSITY, MEMORY= 86207 STEP CPU TIME = 0.05 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79% MEMORY DEMAND FOR 2 ELECTRON NTN-RPH CONTRIBUTIONS METHOD=DM2 NEEDS 100105 WORDS METHOD=TEI NEEDS 36629 WORDS TOTAL AVAILABLE MEMORY IS2757400000 WORDS CHOOSING DM2 DRIVEN METHOD... FORMING -LGR- + -COU- + -EXC- FROM (IJ//KL) INTEGRALS STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79% FORMING -LGR- + -COU- + -EXC- FROM (AJ//KL) INTEGRALS STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90% FORMING -COU- FROM (AB//KL) INTEGRALS STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90% FORMING -EXC- FROM (AJ//BL) INTEGRALS ..... DONE WITH 2 ELECTRON CONTRIBUTIONS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90% ..... DONE WITH 1 ELECTRON CONTRIBUTIONS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90% NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS = 54 ..... DONE SOLVING NEWTON-RAPHSON EQUATIONS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90% ..... DONE WITH NTN-RPH ORBITAL ROTATIONS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90% MAXIMUM MEMORY USED BY NTN-RPH CODE WAS 100105 WORDS. ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -149.724354222 -0.724354222 0.000002 10 1 0.000E+00 1 0.0000 2 -149.724354222 0.000000000 0.000002 10 1 0.000E+00 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -149.7243542217 AFTER 2 ITERATIONS -MCCI- BASED ON OPTIMIZED ORBITALS ---------------------------------- PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW, THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC. STATE # 1 ENERGY = -149.724354222 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.153748 22112220 2 0.969927 22222110 6 -0.102676 22121121 13 0.102676 22211211 44 -0.081291 22220112 DENSITY MATRIX OVER ACTIVE MO-S 1 2 3 4 5 1 1.9990768 2 0.0000000 1.9970510 3 0.0000000 0.0000000 1.9622042 4 0.0000000 0.0000000 0.0000000 1.9622042 5 0.0000000 0.0000000 0.0000000 0.0000000 1.9599073 6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 6 7 8 6 1.0372593 7 0.0000000 1.0372593 8 0.0000000 0.0000000 0.0450379 FORMING THE "STANDARD FOCK OPERATOR" IN DIRECT AO INTEGRAL MODE... 2 FILLED, 8 ACTIVE, AND 36 VIRTUAL ORBITALS WILL BE CANONICALIZED ---------------------- MCSCF NATURAL ORBITALS ---------------------- 1 2 3 4 5 -20.6920 -20.6590 1.9991 1.9971 1.9622 A2U A1G A1G A2U EU 1 O 1 S 0.708324 0.707265 0.032601 0.019302 0.000000 2 O 1 S -0.007561 -0.016087 0.346026 0.354559 0.000000 3 O 1 S -0.029276 -0.019525 0.339756 0.539802 0.000000 4 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.450278 5 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 6 O 1 Z 0.004673 0.004839 -0.045787 -0.134452 0.000000 7 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.267105 8 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 9 O 1 Z -0.009591 0.002300 -0.054573 0.025908 0.000000 10 O 1 XX -0.000357 0.000239 -0.005190 0.004822 0.000000 11 O 1 YY -0.000357 0.000239 -0.005190 0.004822 0.000000 12 O 1 ZZ 0.000714 -0.000477 0.010380 -0.009644 0.000000 13 O 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000 14 O 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.026719 15 O 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000 16 O 1 S -0.008434 -0.000571 0.016470 0.118896 0.000000 17 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.012215 18 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 19 O 1 Z -0.001643 0.000456 -0.006533 0.019870 0.000000 20 O 1 XX 0.001571 0.000498 -0.001158 -0.010408 0.000000 21 O 1 YY 0.001571 0.000498 -0.001158 -0.010408 0.000000 22 O 1 ZZ -0.003141 -0.000995 0.002316 0.020816 0.000000 23 O 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000 24 O 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.015154 25 O 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000 26 O 2 S -0.708324 0.707265 0.032601 -0.019302 0.000000 27 O 2 S 0.007561 -0.016087 0.346026 -0.354559 0.000000 28 O 2 S 0.029276 -0.019525 0.339756 -0.539802 0.000000 29 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.450278 30 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 31 O 2 Z 0.004673 -0.004839 0.045787 -0.134452 0.000000 32 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.267105 33 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 34 O 2 Z -0.009591 -0.002300 0.054573 0.025908 0.000000 35 O 2 XX 0.000357 0.000239 -0.005190 -0.004822 0.000000 36 O 2 YY 0.000357 0.000239 -0.005190 -0.004822 0.000000 37 O 2 ZZ -0.000714 -0.000477 0.010380 0.009644 0.000000 38 O 2 XY -0.000000 -0.000000 0.000000 0.000000 0.000000 39 O 2 XZ -0.000000 -0.000000 0.000000 0.000000 -0.026719 40 O 2 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000 41 O 2 S 0.008434 -0.000571 0.016470 -0.118896 0.000000 42 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.012215 43 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 44 O 2 Z -0.001643 -0.000456 0.006533 0.019870 0.000000 45 O 2 XX -0.001571 0.000498 -0.001158 0.010408 0.000000 46 O 2 YY -0.001571 0.000498 -0.001158 0.010408 0.000000 47 O 2 ZZ 0.003141 -0.000995 0.002316 -0.020816 0.000000 48 O 2 XY -0.000000 -0.000000 0.000000 0.000000 0.000000 49 O 2 XZ -0.000000 -0.000000 0.000000 0.000000 -0.015154 50 O 2 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 1.9622 1.9599 1.0373 1.0373 0.0450 EU A1G EG EG A2U 1 O 1 S 0.000000 -0.000977 0.000000 -0.000000 0.036758 2 O 1 S 0.000000 0.036274 0.000000 -0.000000 0.247488 3 O 1 S 0.000000 -0.103046 0.000000 -0.000000 0.378732 4 O 1 X 0.000000 0.000000 0.000000 0.537801 0.000000 5 O 1 Y 0.450278 0.000000 0.537801 -0.000000 0.000000 6 O 1 Z 0.000000 0.487804 0.000000 -0.000000 0.721421 7 O 1 X 0.000000 0.000000 0.000000 0.391495 0.000000 8 O 1 Y 0.267105 0.000000 0.391495 -0.000000 0.000000 9 O 1 Z 0.000000 0.236119 0.000000 -0.000000 0.319259 10 O 1 XX 0.000000 -0.015775 0.000000 -0.000000 0.005605 11 O 1 YY 0.000000 -0.015775 0.000000 -0.000000 0.005605 12 O 1 ZZ 0.000000 0.031551 0.000000 -0.000000 -0.011210 13 O 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000 14 O 1 XZ 0.000000 0.000000 0.000000 -0.005587 0.000000 15 O 1 YZ 0.026719 0.000000 -0.005587 -0.000000 0.000000 16 O 1 S 0.000000 -0.033621 0.000000 -0.000000 0.174666 17 O 1 X 0.000000 0.000000 0.000000 0.045273 0.000000 18 O 1 Y 0.012215 0.000000 0.045273 -0.000000 0.000000 19 O 1 Z 0.000000 -0.001872 0.000000 -0.000000 0.035620 20 O 1 XX 0.000000 -0.012476 0.000000 -0.000000 -0.001038 21 O 1 YY 0.000000 -0.012476 0.000000 -0.000000 -0.001038 22 O 1 ZZ 0.000000 0.024952 0.000000 -0.000000 0.002077 23 O 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000 24 O 1 XZ 0.000000 0.000000 0.000000 0.012132 0.000000 25 O 1 YZ 0.015154 0.000000 0.012132 -0.000000 0.000000 26 O 2 S 0.000000 -0.000977 0.000000 -0.000000 -0.036758 27 O 2 S 0.000000 0.036274 0.000000 -0.000000 -0.247488 28 O 2 S 0.000000 -0.103046 0.000000 -0.000000 -0.378732 29 O 2 X 0.000000 0.000000 0.000000 -0.537801 0.000000 30 O 2 Y 0.450278 0.000000 -0.537801 -0.000000 0.000000 31 O 2 Z 0.000000 -0.487804 0.000000 -0.000000 0.721421 32 O 2 X 0.000000 0.000000 0.000000 -0.391495 0.000000 33 O 2 Y 0.267105 0.000000 -0.391495 -0.000000 0.000000 34 O 2 Z 0.000000 -0.236119 0.000000 -0.000000 0.319259 35 O 2 XX 0.000000 -0.015775 0.000000 -0.000000 -0.005605 36 O 2 YY 0.000000 -0.015775 0.000000 -0.000000 -0.005605 37 O 2 ZZ 0.000000 0.031551 0.000000 -0.000000 0.011210 38 O 2 XY 0.000000 0.000000 0.000000 -0.000000 0.000000 39 O 2 XZ 0.000000 0.000000 0.000000 -0.005587 0.000000 40 O 2 YZ -0.026719 0.000000 -0.005587 -0.000000 0.000000 41 O 2 S 0.000000 -0.033621 0.000000 -0.000000 -0.174666 42 O 2 X 0.000000 0.000000 0.000000 -0.045273 0.000000 43 O 2 Y 0.012215 0.000000 -0.045273 -0.000000 0.000000 44 O 2 Z 0.000000 0.001872 0.000000 -0.000000 0.035620 45 O 2 XX 0.000000 -0.012476 0.000000 -0.000000 0.001038 46 O 2 YY 0.000000 -0.012476 0.000000 -0.000000 0.001038 47 O 2 ZZ 0.000000 0.024952 0.000000 -0.000000 -0.002077 48 O 2 XY 0.000000 0.000000 0.000000 -0.000000 0.000000 49 O 2 XZ 0.000000 0.000000 0.000000 0.012132 0.000000 50 O 2 YZ -0.015154 0.000000 0.012132 -0.000000 0.000000 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 7 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 8 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 9 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 14 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 15 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 16 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) MO 19 ( 15) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 20 ( 15) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 21 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%) MO 22 ( 17) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 23 ( 17) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 24 ( 18) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 25 ( 18) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 26 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%) MO 27 ( 20) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 28 ( 20) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 29 ( 21) HAS LZ(WEIGHT)= 0.00(100.0%) MO 30 ( 22) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 31 ( 22) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 32 ( 23) HAS LZ(WEIGHT)= 0.00(100.0%) MO 33 ( 24) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 34 ( 24) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 35 ( 25) HAS LZ(WEIGHT)= 0.00(100.0%) MO 36 ( 26) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 37 ( 26) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 38 ( 27) HAS LZ(WEIGHT)= 0.00(100.0%) MO 39 ( 28) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 40 ( 28) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 41 ( 29) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 42 ( 29) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 43 ( 30) HAS LZ(WEIGHT)= 0.00(100.0%) MO 44 ( 31) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 45 ( 31) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 46 ( 32) HAS LZ(WEIGHT)= 0.00(100.0%) ------------------------ MCSCF OPTIMIZED ORBITALS ------------------------ 1 2 3 4 5 -20.6920 -20.6590 -1.6816 -1.1071 -0.7280 A2U A1G A1G A2U A1G 1 O 1 S 0.708324 0.707265 0.029708 0.019127 -0.013462 2 O 1 S -0.007561 -0.016087 0.333290 0.353381 -0.099839 3 O 1 S -0.029276 -0.019525 0.273828 0.537999 -0.225988 4 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000 5 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 6 O 1 Z 0.004673 0.004839 0.145683 -0.137873 0.467788 7 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000 8 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 9 O 1 Z -0.009591 0.002300 0.040609 0.024392 0.238917 10 O 1 XX -0.000357 0.000239 -0.010867 0.004795 -0.012558 11 O 1 YY -0.000357 0.000239 -0.010867 0.004795 -0.012558 12 O 1 ZZ 0.000714 -0.000477 0.021735 -0.009590 0.025116 13 O 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000 14 O 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000 15 O 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000 16 O 1 S -0.008434 -0.000571 0.002245 0.118066 -0.037371 17 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000 18 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 19 O 1 Z -0.001643 0.000456 -0.006749 0.019701 0.000789 20 O 1 XX 0.001571 0.000498 -0.005875 -0.010403 -0.011067 21 O 1 YY 0.001571 0.000498 -0.005875 -0.010403 -0.011067 22 O 1 ZZ -0.003141 -0.000995 0.011750 0.020805 0.022134 23 O 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000 24 O 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000 25 O 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000 26 O 2 S -0.708324 0.707265 0.029708 -0.019127 -0.013462 27 O 2 S 0.007561 -0.016087 0.333290 -0.353381 -0.099839 28 O 2 S 0.029276 -0.019525 0.273828 -0.537999 -0.225988 29 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000 30 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 31 O 2 Z 0.004673 -0.004839 -0.145683 -0.137873 -0.467788 32 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000 33 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 34 O 2 Z -0.009591 -0.002300 -0.040609 0.024392 -0.238917 35 O 2 XX 0.000357 0.000239 -0.010867 -0.004795 -0.012558 36 O 2 YY 0.000357 0.000239 -0.010867 -0.004795 -0.012558 37 O 2 ZZ -0.000714 -0.000477 0.021735 0.009590 0.025116 38 O 2 XY -0.000000 -0.000000 0.000000 0.000000 0.000000 39 O 2 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000 40 O 2 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000 41 O 2 S 0.008434 -0.000571 0.002245 -0.118066 -0.037371 42 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000 43 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 44 O 2 Z -0.001643 -0.000456 0.006749 0.019701 -0.000789 45 O 2 XX -0.001571 0.000498 -0.005875 0.010403 -0.011067 46 O 2 YY -0.001571 0.000498 -0.005875 0.010403 -0.011067 47 O 2 ZZ 0.003141 -0.000995 0.011750 -0.020805 0.022134 48 O 2 XY -0.000000 -0.000000 0.000000 0.000000 0.000000 49 O 2 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000 50 O 2 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 -0.6904 -0.6904 -0.2096 -0.2096 0.6300 EU EU EG EG A2U 1 O 1 S 0.000000 0.000000 0.000000 -0.000000 0.036850 2 O 1 S 0.000000 0.000000 0.000000 -0.000000 0.249168 3 O 1 S 0.000000 0.000000 0.000000 -0.000000 0.381289 4 O 1 X 0.000000 0.450278 0.000000 0.537801 -0.000000 5 O 1 Y 0.450278 0.000000 0.537801 -0.000000 -0.000000 6 O 1 Z 0.000000 0.000000 0.000000 -0.000000 0.720775 7 O 1 X 0.000000 0.267105 0.000000 0.391495 -0.000000 8 O 1 Y 0.267105 0.000000 0.391495 -0.000000 -0.000000 9 O 1 Z 0.000000 0.000000 0.000000 -0.000000 0.319378 10 O 1 XX 0.000000 0.000000 0.000000 -0.000000 0.005628 11 O 1 YY 0.000000 0.000000 0.000000 -0.000000 0.005628 12 O 1 ZZ 0.000000 0.000000 0.000000 -0.000000 -0.011256 13 O 1 XY 0.000000 0.000000 0.000000 -0.000000 -0.000000 14 O 1 XZ 0.000000 0.026719 0.000000 -0.005587 -0.000000 15 O 1 YZ 0.026719 0.000000 -0.005587 -0.000000 -0.000000 16 O 1 S 0.000000 0.000000 0.000000 -0.000000 0.175228 17 O 1 X 0.000000 0.012215 0.000000 0.045273 -0.000000 18 O 1 Y 0.012215 0.000000 0.045273 -0.000000 -0.000000 19 O 1 Z 0.000000 0.000000 0.000000 -0.000000 0.035714 20 O 1 XX 0.000000 0.000000 0.000000 -0.000000 -0.001088 21 O 1 YY 0.000000 0.000000 0.000000 -0.000000 -0.001088 22 O 1 ZZ 0.000000 0.000000 0.000000 -0.000000 0.002176 23 O 1 XY 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 O 1 XZ 0.000000 0.015154 0.000000 0.012132 -0.000000 25 O 1 YZ 0.015154 0.000000 0.012132 -0.000000 -0.000000 26 O 2 S 0.000000 0.000000 0.000000 -0.000000 -0.036850 27 O 2 S 0.000000 0.000000 0.000000 -0.000000 -0.249168 28 O 2 S 0.000000 0.000000 0.000000 -0.000000 -0.381289 29 O 2 X 0.000000 0.450278 0.000000 -0.537801 -0.000000 30 O 2 Y 0.450278 0.000000 -0.537801 -0.000000 -0.000000 31 O 2 Z 0.000000 0.000000 0.000000 -0.000000 0.720775 32 O 2 X 0.000000 0.267105 0.000000 -0.391495 -0.000000 33 O 2 Y 0.267105 0.000000 -0.391495 -0.000000 -0.000000 34 O 2 Z 0.000000 0.000000 0.000000 -0.000000 0.319378 35 O 2 XX 0.000000 0.000000 0.000000 -0.000000 -0.005628 36 O 2 YY 0.000000 0.000000 0.000000 -0.000000 -0.005628 37 O 2 ZZ 0.000000 0.000000 0.000000 -0.000000 0.011256 38 O 2 XY 0.000000 0.000000 0.000000 -0.000000 -0.000000 39 O 2 XZ 0.000000 -0.026719 0.000000 -0.005587 -0.000000 40 O 2 YZ -0.026719 0.000000 -0.005587 -0.000000 -0.000000 41 O 2 S 0.000000 0.000000 0.000000 -0.000000 -0.175228 42 O 2 X 0.000000 0.012215 0.000000 -0.045273 -0.000000 43 O 2 Y 0.012215 0.000000 -0.045273 -0.000000 -0.000000 44 O 2 Z 0.000000 0.000000 0.000000 -0.000000 0.035714 45 O 2 XX 0.000000 0.000000 0.000000 -0.000000 0.001088 46 O 2 YY 0.000000 0.000000 0.000000 -0.000000 0.001088 47 O 2 ZZ 0.000000 0.000000 0.000000 -0.000000 -0.002176 48 O 2 XY 0.000000 0.000000 0.000000 -0.000000 -0.000000 49 O 2 XZ 0.000000 -0.015154 0.000000 0.012132 -0.000000 50 O 2 YZ -0.015154 0.000000 0.012132 -0.000000 -0.000000 11 12 13 14 15 0.1297 0.1739 0.1876 0.1876 0.2427 A2U A1G EU EU EG 1 O 1 S -0.006784 0.017863 -0.000000 -0.000000 0.000000 2 O 1 S 0.025694 -0.048025 -0.000000 -0.000000 0.000000 3 O 1 S 0.340237 -0.453391 -0.000000 -0.000000 0.000000 4 O 1 X 0.000000 -0.000000 -0.108031 -0.000000 0.000000 5 O 1 Y 0.000000 -0.000000 -0.000000 -0.108031 -0.090375 6 O 1 Z -0.050364 0.080726 -0.000000 -0.000000 0.000000 7 O 1 X 0.000000 -0.000000 -0.236813 -0.000000 0.000000 8 O 1 Y 0.000000 -0.000000 -0.000000 -0.236813 -0.221148 9 O 1 Z 0.353591 0.172912 -0.000000 -0.000000 0.000000 10 O 1 XX 0.003223 -0.000974 -0.000000 -0.000000 0.000000 11 O 1 YY 0.003223 -0.000974 -0.000000 -0.000000 0.000000 12 O 1 ZZ -0.006447 0.001948 -0.000000 -0.000000 0.000000 13 O 1 XY 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 O 1 XZ 0.000000 -0.000000 -0.010484 -0.000000 0.000000 15 O 1 YZ 0.000000 -0.000000 -0.000000 -0.010484 -0.008297 16 O 1 S 6.717811 0.833123 -0.000000 -0.000000 0.000000 17 O 1 X 0.000000 -0.000000 0.613053 -0.000000 0.000000 18 O 1 Y 0.000000 -0.000000 -0.000000 0.613053 1.909858 19 O 1 Z 2.672407 -0.791184 -0.000000 -0.000000 0.000000 20 O 1 XX -0.069405 -0.001696 -0.000000 -0.000000 0.000000 21 O 1 YY -0.069405 -0.001696 -0.000000 -0.000000 0.000000 22 O 1 ZZ 0.138810 0.003392 -0.000000 -0.000000 0.000000 23 O 1 XY 0.000000 -0.000000 -0.000000 -0.000000 0.000000 24 O 1 XZ 0.000000 -0.000000 0.003250 -0.000000 0.000000 25 O 1 YZ 0.000000 -0.000000 -0.000000 0.003250 0.031925 26 O 2 S 0.006784 0.017863 -0.000000 -0.000000 0.000000 27 O 2 S -0.025694 -0.048025 -0.000000 -0.000000 0.000000 28 O 2 S -0.340237 -0.453391 -0.000000 -0.000000 0.000000 29 O 2 X 0.000000 -0.000000 -0.108031 -0.000000 0.000000 30 O 2 Y 0.000000 -0.000000 -0.000000 -0.108031 0.090375 31 O 2 Z -0.050364 -0.080726 -0.000000 -0.000000 0.000000 32 O 2 X 0.000000 -0.000000 -0.236813 -0.000000 0.000000 33 O 2 Y 0.000000 -0.000000 -0.000000 -0.236813 0.221148 34 O 2 Z 0.353591 -0.172912 -0.000000 -0.000000 0.000000 35 O 2 XX -0.003223 -0.000974 -0.000000 -0.000000 0.000000 36 O 2 YY -0.003223 -0.000974 -0.000000 -0.000000 0.000000 37 O 2 ZZ 0.006447 0.001948 -0.000000 -0.000000 0.000000 38 O 2 XY 0.000000 -0.000000 -0.000000 -0.000000 0.000000 39 O 2 XZ 0.000000 -0.000000 0.010484 -0.000000 0.000000 40 O 2 YZ 0.000000 -0.000000 -0.000000 0.010484 -0.008297 41 O 2 S -6.717811 0.833123 -0.000000 -0.000000 0.000000 42 O 2 X 0.000000 -0.000000 0.613053 -0.000000 0.000000 43 O 2 Y 0.000000 -0.000000 -0.000000 0.613053 -1.909858 44 O 2 Z 2.672407 0.791184 -0.000000 -0.000000 0.000000 45 O 2 XX 0.069405 -0.001696 -0.000000 -0.000000 0.000000 46 O 2 YY 0.069405 -0.001696 -0.000000 -0.000000 0.000000 47 O 2 ZZ -0.138810 0.003392 -0.000000 -0.000000 0.000000 48 O 2 XY 0.000000 -0.000000 -0.000000 -0.000000 0.000000 49 O 2 XZ 0.000000 -0.000000 -0.003250 -0.000000 0.000000 50 O 2 YZ 0.000000 -0.000000 -0.000000 -0.003250 0.031925 16 17 18 19 20 0.2427 0.2490 0.4105 0.8315 0.8315 EG A1G A2U B2G B1G 1 O 1 S -0.000000 0.016010 -0.061675 0.000000 0.000000 2 O 1 S -0.000000 -0.039044 -0.187103 0.000000 0.000000 3 O 1 S -0.000000 -0.575919 1.065364 0.000000 0.000000 4 O 1 X -0.090375 0.000000 0.000000 0.000000 0.000000 5 O 1 Y -0.000000 0.000000 0.000000 0.000000 0.000000 6 O 1 Z -0.000000 -0.015150 0.055003 0.000000 0.000000 7 O 1 X -0.221148 0.000000 0.000000 0.000000 0.000000 8 O 1 Y -0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 Z -0.000000 -0.012378 1.932156 0.000000 0.000000 10 O 1 XX -0.000000 0.013222 0.000622 0.000000 -0.006409 11 O 1 YY -0.000000 0.013222 0.000622 0.000000 0.006409 12 O 1 ZZ -0.000000 -0.026443 -0.001244 0.000000 0.000000 13 O 1 XY -0.000000 0.000000 0.000000 -0.007401 0.000000 14 O 1 XZ -0.008297 0.000000 0.000000 0.000000 0.000000 15 O 1 YZ -0.000000 0.000000 0.000000 0.000000 0.000000 16 O 1 S -0.000000 0.271144 14.660831 0.000000 0.000000 17 O 1 X 1.909858 0.000000 0.000000 0.000000 0.000000 18 O 1 Y -0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 Z -0.000000 1.215951 4.088542 0.000000 0.000000 20 O 1 XX -0.000000 -0.043738 -0.250046 0.000000 0.516535 21 O 1 YY -0.000000 -0.043738 -0.250046 0.000000 -0.516535 22 O 1 ZZ -0.000000 0.087475 0.500093 0.000000 0.000000 23 O 1 XY -0.000000 0.000000 0.000000 0.596443 0.000000 24 O 1 XZ 0.031925 0.000000 0.000000 0.000000 0.000000 25 O 1 YZ -0.000000 0.000000 0.000000 0.000000 0.000000 26 O 2 S -0.000000 0.016010 0.061675 0.000000 0.000000 27 O 2 S -0.000000 -0.039044 0.187103 0.000000 0.000000 28 O 2 S -0.000000 -0.575919 -1.065364 0.000000 0.000000 29 O 2 X 0.090375 0.000000 0.000000 0.000000 0.000000 30 O 2 Y -0.000000 0.000000 0.000000 0.000000 0.000000 31 O 2 Z -0.000000 0.015150 0.055003 0.000000 0.000000 32 O 2 X 0.221148 0.000000 0.000000 0.000000 0.000000 33 O 2 Y -0.000000 0.000000 0.000000 0.000000 0.000000 34 O 2 Z -0.000000 0.012378 1.932156 0.000000 0.000000 35 O 2 XX -0.000000 0.013222 -0.000622 0.000000 -0.006409 36 O 2 YY -0.000000 0.013222 -0.000622 0.000000 0.006409 37 O 2 ZZ -0.000000 -0.026443 0.001244 0.000000 0.000000 38 O 2 XY -0.000000 0.000000 0.000000 -0.007401 0.000000 39 O 2 XZ -0.008297 0.000000 0.000000 0.000000 0.000000 40 O 2 YZ -0.000000 0.000000 0.000000 0.000000 0.000000 41 O 2 S -0.000000 0.271144 -14.660831 0.000000 0.000000 42 O 2 X -1.909858 0.000000 0.000000 0.000000 0.000000 43 O 2 Y -0.000000 0.000000 0.000000 0.000000 0.000000 44 O 2 Z -0.000000 -1.215951 4.088542 0.000000 0.000000 45 O 2 XX -0.000000 -0.043738 0.250046 0.000000 0.516535 46 O 2 YY -0.000000 -0.043738 0.250046 0.000000 -0.516535 47 O 2 ZZ -0.000000 0.087475 -0.500093 0.000000 0.000000 48 O 2 XY -0.000000 0.000000 0.000000 0.596443 0.000000 49 O 2 XZ 0.031925 0.000000 0.000000 0.000000 0.000000 50 O 2 YZ -0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 0.9950 1.0451 1.0451 1.1656 1.1656 A1G EU EU B1U B2U 1 O 1 S 0.031518 0.000000 0.000000 -0.000000 -0.000000 2 O 1 S 0.100535 0.000000 0.000000 -0.000000 -0.000000 3 O 1 S -0.679477 0.000000 0.000000 -0.000000 -0.000000 4 O 1 X 0.000000 0.053644 0.000000 -0.000000 -0.000000 5 O 1 Y 0.000000 0.000000 0.053644 -0.000000 -0.000000 6 O 1 Z 0.217094 0.000000 0.000000 -0.000000 -0.000000 7 O 1 X 0.000000 -0.434285 0.000000 -0.000000 -0.000000 8 O 1 Y 0.000000 0.000000 -0.434285 -0.000000 -0.000000 9 O 1 Z -0.326650 0.000000 0.000000 -0.000000 -0.000000 10 O 1 XX -0.001437 0.000000 0.000000 -0.000000 -0.020947 11 O 1 YY -0.001437 0.000000 0.000000 -0.000000 0.020947 12 O 1 ZZ 0.002873 0.000000 0.000000 -0.000000 -0.000000 13 O 1 XY 0.000000 0.000000 0.000000 -0.024187 -0.000000 14 O 1 XZ 0.000000 0.004679 0.000000 -0.000000 -0.000000 15 O 1 YZ 0.000000 0.000000 0.004679 -0.000000 -0.000000 16 O 1 S 0.200936 0.000000 0.000000 -0.000000 -0.000000 17 O 1 X 0.000000 0.152178 0.000000 -0.000000 -0.000000 18 O 1 Y 0.000000 0.000000 0.152178 -0.000000 -0.000000 19 O 1 Z 0.775379 0.000000 0.000000 -0.000000 -0.000000 20 O 1 XX -0.395949 0.000000 0.000000 -0.000000 0.818524 21 O 1 YY -0.395949 0.000000 0.000000 -0.000000 -0.818524 22 O 1 ZZ 0.791897 0.000000 0.000000 -0.000000 -0.000000 23 O 1 XY 0.000000 0.000000 0.000000 0.945150 -0.000000 24 O 1 XZ 0.000000 0.669950 0.000000 -0.000000 -0.000000 25 O 1 YZ 0.000000 0.000000 0.669950 -0.000000 -0.000000 26 O 2 S 0.031518 0.000000 0.000000 -0.000000 -0.000000 27 O 2 S 0.100535 0.000000 0.000000 -0.000000 -0.000000 28 O 2 S -0.679477 0.000000 0.000000 -0.000000 -0.000000 29 O 2 X 0.000000 0.053644 0.000000 -0.000000 -0.000000 30 O 2 Y 0.000000 0.000000 0.053644 -0.000000 -0.000000 31 O 2 Z -0.217094 0.000000 0.000000 -0.000000 -0.000000 32 O 2 X 0.000000 -0.434285 0.000000 -0.000000 -0.000000 33 O 2 Y 0.000000 0.000000 -0.434285 -0.000000 -0.000000 34 O 2 Z 0.326650 0.000000 0.000000 -0.000000 -0.000000 35 O 2 XX -0.001437 0.000000 0.000000 -0.000000 0.020947 36 O 2 YY -0.001437 0.000000 0.000000 -0.000000 -0.020947 37 O 2 ZZ 0.002873 0.000000 0.000000 -0.000000 -0.000000 38 O 2 XY 0.000000 0.000000 0.000000 0.024187 -0.000000 39 O 2 XZ 0.000000 -0.004679 0.000000 -0.000000 -0.000000 40 O 2 YZ 0.000000 0.000000 -0.004679 -0.000000 -0.000000 41 O 2 S 0.200936 0.000000 0.000000 -0.000000 -0.000000 42 O 2 X 0.000000 0.152178 0.000000 -0.000000 -0.000000 43 O 2 Y 0.000000 0.000000 0.152178 -0.000000 -0.000000 44 O 2 Z -0.775379 0.000000 0.000000 -0.000000 -0.000000 45 O 2 XX -0.395949 0.000000 0.000000 -0.000000 -0.818524 46 O 2 YY -0.395949 0.000000 0.000000 -0.000000 0.818524 47 O 2 ZZ 0.791897 0.000000 0.000000 -0.000000 -0.000000 48 O 2 XY 0.000000 0.000000 0.000000 -0.945150 -0.000000 49 O 2 XZ 0.000000 -0.669950 0.000000 -0.000000 -0.000000 50 O 2 YZ 0.000000 0.000000 -0.669950 -0.000000 -0.000000 26 27 28 29 30 1.1933 1.2784 1.2784 1.2954 1.3171 A2U EG EG A2U EU 1 O 1 S -0.181113 0.000000 -0.000000 -0.029350 -0.000000 2 O 1 S -0.147089 0.000000 -0.000000 0.086245 -0.000000 3 O 1 S 5.395971 0.000000 -0.000000 3.832957 -0.000000 4 O 1 X -0.000000 0.000000 0.505289 -0.000000 -0.699394 5 O 1 Y -0.000000 0.505289 -0.000000 -0.000000 -0.000000 6 O 1 Z -0.370055 0.000000 -0.000000 0.219775 -0.000000 7 O 1 X -0.000000 0.000000 -0.077393 -0.000000 0.731350 8 O 1 Y -0.000000 -0.077393 -0.000000 -0.000000 -0.000000 9 O 1 Z 5.651856 0.000000 -0.000000 3.262505 -0.000000 10 O 1 XX -0.021870 0.000000 -0.000000 0.025583 -0.000000 11 O 1 YY -0.021870 0.000000 -0.000000 0.025583 -0.000000 12 O 1 ZZ 0.043739 0.000000 -0.000000 -0.051166 -0.000000 13 O 1 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 O 1 XZ -0.000000 0.000000 -0.027944 -0.000000 -0.016037 15 O 1 YZ -0.000000 -0.027944 -0.000000 -0.000000 -0.000000 16 O 1 S 9.397236 0.000000 -0.000000 6.532202 -0.000000 17 O 1 X -0.000000 0.000000 0.741324 -0.000000 -0.258670 18 O 1 Y -0.000000 0.741324 -0.000000 -0.000000 -0.000000 19 O 1 Z 2.159671 0.000000 -0.000000 1.722058 -0.000000 20 O 1 XX -0.635768 0.000000 -0.000000 -0.867596 -0.000000 21 O 1 YY -0.635768 0.000000 -0.000000 -0.867596 -0.000000 22 O 1 ZZ 1.271537 0.000000 -0.000000 1.735192 -0.000000 23 O 1 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 O 1 XZ -0.000000 0.000000 0.961795 -0.000000 0.111399 25 O 1 YZ -0.000000 0.961795 -0.000000 -0.000000 -0.000000 26 O 2 S 0.181113 0.000000 -0.000000 0.029350 -0.000000 27 O 2 S 0.147089 0.000000 -0.000000 -0.086245 -0.000000 28 O 2 S -5.395971 0.000000 -0.000000 -3.832957 -0.000000 29 O 2 X -0.000000 0.000000 -0.505289 -0.000000 -0.699394 30 O 2 Y -0.000000 -0.505289 -0.000000 -0.000000 -0.000000 31 O 2 Z -0.370055 0.000000 -0.000000 0.219775 -0.000000 32 O 2 X -0.000000 0.000000 0.077393 -0.000000 0.731350 33 O 2 Y -0.000000 0.077393 -0.000000 -0.000000 -0.000000 34 O 2 Z 5.651856 0.000000 -0.000000 3.262505 -0.000000 35 O 2 XX 0.021870 0.000000 -0.000000 -0.025583 -0.000000 36 O 2 YY 0.021870 0.000000 -0.000000 -0.025583 -0.000000 37 O 2 ZZ -0.043739 0.000000 -0.000000 0.051166 -0.000000 38 O 2 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000 39 O 2 XZ -0.000000 0.000000 -0.027944 -0.000000 0.016037 40 O 2 YZ -0.000000 -0.027944 -0.000000 -0.000000 -0.000000 41 O 2 S -9.397236 0.000000 -0.000000 -6.532202 -0.000000 42 O 2 X -0.000000 0.000000 -0.741324 -0.000000 -0.258670 43 O 2 Y -0.000000 -0.741324 -0.000000 -0.000000 -0.000000 44 O 2 Z 2.159671 0.000000 -0.000000 1.722058 -0.000000 45 O 2 XX 0.635768 0.000000 -0.000000 0.867596 -0.000000 46 O 2 YY 0.635768 0.000000 -0.000000 0.867596 -0.000000 47 O 2 ZZ -1.271537 0.000000 -0.000000 -1.735192 -0.000000 48 O 2 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000 49 O 2 XZ -0.000000 0.000000 0.961795 -0.000000 -0.111399 50 O 2 YZ -0.000000 0.961795 -0.000000 -0.000000 -0.000000 31 32 33 34 35 1.3171 1.5635 1.6957 1.6957 2.4256 EU A1G EG EG A1G 1 O 1 S -0.000000 -0.306387 -0.000000 0.000000 0.561215 2 O 1 S -0.000000 -0.766429 -0.000000 0.000000 1.186185 3 O 1 S -0.000000 1.517476 -0.000000 0.000000 -0.281586 4 O 1 X -0.000000 0.000000 -0.423847 0.000000 -0.000000 5 O 1 Y -0.699394 0.000000 -0.000000 -0.423847 -0.000000 6 O 1 Z -0.000000 0.502321 -0.000000 0.000000 0.547953 7 O 1 X -0.000000 0.000000 2.535958 0.000000 -0.000000 8 O 1 Y 0.731350 0.000000 -0.000000 2.535958 -0.000000 9 O 1 Z -0.000000 -0.792534 -0.000000 0.000000 -0.848871 10 O 1 XX -0.000000 -0.013434 -0.000000 0.000000 -0.086988 11 O 1 YY -0.000000 -0.013434 -0.000000 0.000000 -0.086988 12 O 1 ZZ -0.000000 0.026867 -0.000000 0.000000 0.173975 13 O 1 XY -0.000000 0.000000 -0.000000 0.000000 -0.000000 14 O 1 XZ -0.000000 0.000000 -0.037659 0.000000 -0.000000 15 O 1 YZ -0.016037 0.000000 -0.000000 -0.037659 -0.000000 16 O 1 S -0.000000 -0.572230 -0.000000 0.000000 -0.074202 17 O 1 X -0.000000 0.000000 -0.184944 0.000000 -0.000000 18 O 1 Y -0.258670 0.000000 -0.000000 -0.184944 -0.000000 19 O 1 Z -0.000000 -0.008792 -0.000000 0.000000 -0.121134 20 O 1 XX -0.000000 0.226246 -0.000000 0.000000 0.529957 21 O 1 YY -0.000000 0.226246 -0.000000 0.000000 0.529957 22 O 1 ZZ -0.000000 -0.452493 -0.000000 0.000000 -1.059915 23 O 1 XY -0.000000 0.000000 -0.000000 0.000000 -0.000000 24 O 1 XZ -0.000000 0.000000 1.842581 0.000000 -0.000000 25 O 1 YZ 0.111399 0.000000 -0.000000 1.842581 -0.000000 26 O 2 S -0.000000 -0.306387 -0.000000 0.000000 0.561215 27 O 2 S -0.000000 -0.766429 -0.000000 0.000000 1.186185 28 O 2 S -0.000000 1.517476 -0.000000 0.000000 -0.281586 29 O 2 X -0.000000 0.000000 0.423847 0.000000 -0.000000 30 O 2 Y -0.699394 0.000000 -0.000000 0.423847 -0.000000 31 O 2 Z -0.000000 -0.502321 -0.000000 0.000000 -0.547953 32 O 2 X -0.000000 0.000000 -2.535958 0.000000 -0.000000 33 O 2 Y 0.731350 0.000000 -0.000000 -2.535958 -0.000000 34 O 2 Z -0.000000 0.792534 -0.000000 0.000000 0.848871 35 O 2 XX -0.000000 -0.013434 -0.000000 0.000000 -0.086988 36 O 2 YY -0.000000 -0.013434 -0.000000 0.000000 -0.086988 37 O 2 ZZ -0.000000 0.026867 -0.000000 0.000000 0.173975 38 O 2 XY -0.000000 0.000000 -0.000000 0.000000 -0.000000 39 O 2 XZ -0.000000 0.000000 -0.037659 0.000000 -0.000000 40 O 2 YZ 0.016037 0.000000 -0.000000 -0.037659 -0.000000 41 O 2 S -0.000000 -0.572230 -0.000000 0.000000 -0.074202 42 O 2 X -0.000000 0.000000 0.184944 0.000000 -0.000000 43 O 2 Y -0.258670 0.000000 -0.000000 0.184944 -0.000000 44 O 2 Z -0.000000 0.008792 -0.000000 0.000000 0.121134 45 O 2 XX -0.000000 0.226246 -0.000000 0.000000 0.529957 46 O 2 YY -0.000000 0.226246 -0.000000 0.000000 0.529957 47 O 2 ZZ -0.000000 -0.452493 -0.000000 0.000000 -1.059915 48 O 2 XY -0.000000 0.000000 -0.000000 0.000000 -0.000000 49 O 2 XZ -0.000000 0.000000 1.842581 0.000000 -0.000000 50 O 2 YZ -0.111399 0.000000 -0.000000 1.842581 -0.000000 36 37 38 39 40 3.1317 3.1317 3.3245 3.3895 3.3895 EU EU A1G B2G B1G 1 O 1 S 0.000000 0.000000 -0.051994 0.000000 0.000000 2 O 1 S 0.000000 0.000000 -0.174416 0.000000 0.000000 3 O 1 S 0.000000 0.000000 0.378579 0.000000 0.000000 4 O 1 X -0.029868 0.000000 -0.000000 0.000000 0.000000 5 O 1 Y 0.000000 -0.029868 -0.000000 0.000000 0.000000 6 O 1 Z 0.000000 0.000000 -0.186221 0.000000 0.000000 7 O 1 X 0.117872 0.000000 -0.000000 0.000000 0.000000 8 O 1 Y 0.000000 0.117872 -0.000000 0.000000 0.000000 9 O 1 Z 0.000000 0.000000 0.047388 0.000000 0.000000 10 O 1 XX 0.000000 0.000000 -0.369437 0.000000 0.706712 11 O 1 YY 0.000000 0.000000 -0.369437 0.000000 -0.706712 12 O 1 ZZ 0.000000 0.000000 0.738875 0.000000 0.000000 13 O 1 XY 0.000000 0.000000 -0.000000 0.816041 0.000000 14 O 1 XZ 0.790874 0.000000 -0.000000 0.000000 0.000000 15 O 1 YZ 0.000000 0.790874 -0.000000 0.000000 0.000000 16 O 1 S 0.000000 0.000000 -0.104496 0.000000 0.000000 17 O 1 X -0.027374 0.000000 -0.000000 0.000000 0.000000 18 O 1 Y 0.000000 -0.027374 -0.000000 0.000000 0.000000 19 O 1 Z 0.000000 0.000000 -0.257491 0.000000 0.000000 20 O 1 XX 0.000000 0.000000 0.234827 0.000000 -0.317287 21 O 1 YY 0.000000 0.000000 0.234827 0.000000 0.317287 22 O 1 ZZ 0.000000 0.000000 -0.469653 0.000000 0.000000 23 O 1 XY 0.000000 0.000000 -0.000000 -0.366371 0.000000 24 O 1 XZ -0.494352 0.000000 -0.000000 0.000000 0.000000 25 O 1 YZ 0.000000 -0.494352 -0.000000 0.000000 0.000000 26 O 2 S 0.000000 0.000000 -0.051994 0.000000 0.000000 27 O 2 S 0.000000 0.000000 -0.174416 0.000000 0.000000 28 O 2 S 0.000000 0.000000 0.378579 0.000000 0.000000 29 O 2 X -0.029868 0.000000 -0.000000 0.000000 0.000000 30 O 2 Y 0.000000 -0.029868 -0.000000 0.000000 0.000000 31 O 2 Z 0.000000 0.000000 0.186221 0.000000 0.000000 32 O 2 X 0.117872 0.000000 -0.000000 0.000000 0.000000 33 O 2 Y 0.000000 0.117872 -0.000000 0.000000 0.000000 34 O 2 Z 0.000000 0.000000 -0.047388 0.000000 0.000000 35 O 2 XX 0.000000 0.000000 -0.369437 0.000000 0.706712 36 O 2 YY 0.000000 0.000000 -0.369437 0.000000 -0.706712 37 O 2 ZZ 0.000000 0.000000 0.738875 0.000000 0.000000 38 O 2 XY 0.000000 0.000000 -0.000000 0.816041 0.000000 39 O 2 XZ -0.790874 0.000000 -0.000000 0.000000 0.000000 40 O 2 YZ 0.000000 -0.790874 -0.000000 0.000000 0.000000 41 O 2 S 0.000000 0.000000 -0.104496 0.000000 0.000000 42 O 2 X -0.027374 0.000000 -0.000000 0.000000 0.000000 43 O 2 Y 0.000000 -0.027374 -0.000000 0.000000 0.000000 44 O 2 Z 0.000000 0.000000 0.257491 0.000000 0.000000 45 O 2 XX 0.000000 0.000000 0.234827 0.000000 -0.317287 46 O 2 YY 0.000000 0.000000 0.234827 0.000000 0.317287 47 O 2 ZZ 0.000000 0.000000 -0.469653 0.000000 0.000000 48 O 2 XY 0.000000 0.000000 -0.000000 -0.366371 0.000000 49 O 2 XZ 0.494352 0.000000 -0.000000 0.000000 0.000000 50 O 2 YZ 0.000000 0.494352 -0.000000 0.000000 0.000000 41 42 43 44 45 3.5900 3.5900 3.6342 4.0226 4.0226 B1U B2U A2U EG EG 1 O 1 S 0.000000 0.000000 -1.250160 0.000000 -0.000000 2 O 1 S 0.000000 0.000000 -2.366015 0.000000 -0.000000 3 O 1 S 0.000000 0.000000 13.157402 0.000000 -0.000000 4 O 1 X 0.000000 0.000000 -0.000000 0.050081 -0.000000 5 O 1 Y 0.000000 0.000000 -0.000000 0.000000 0.050081 6 O 1 Z 0.000000 0.000000 0.225384 0.000000 -0.000000 7 O 1 X 0.000000 0.000000 -0.000000 -0.567446 -0.000000 8 O 1 Y 0.000000 0.000000 -0.000000 0.000000 -0.567446 9 O 1 Z 0.000000 0.000000 8.899742 0.000000 -0.000000 10 O 1 XX 0.000000 0.729826 -0.011573 0.000000 -0.000000 11 O 1 YY 0.000000 -0.729826 -0.011573 0.000000 -0.000000 12 O 1 ZZ 0.000000 0.000000 0.023146 0.000000 -0.000000 13 O 1 XY 0.842731 0.000000 -0.000000 0.000000 -0.000000 14 O 1 XZ 0.000000 0.000000 -0.000000 0.920550 -0.000000 15 O 1 YZ 0.000000 0.000000 -0.000000 0.000000 0.920550 16 O 1 S 0.000000 0.000000 6.905769 0.000000 -0.000000 17 O 1 X 0.000000 0.000000 -0.000000 -0.186920 -0.000000 18 O 1 Y 0.000000 0.000000 -0.000000 0.000000 -0.186920 19 O 1 Z 0.000000 0.000000 1.537620 0.000000 -0.000000 20 O 1 XX 0.000000 -0.457398 -1.362455 0.000000 -0.000000 21 O 1 YY 0.000000 0.457398 -1.362455 0.000000 -0.000000 22 O 1 ZZ 0.000000 0.000000 2.724910 0.000000 -0.000000 23 O 1 XY -0.528158 0.000000 -0.000000 0.000000 -0.000000 24 O 1 XZ 0.000000 0.000000 -0.000000 -0.828375 -0.000000 25 O 1 YZ 0.000000 0.000000 -0.000000 0.000000 -0.828375 26 O 2 S 0.000000 0.000000 1.250160 0.000000 -0.000000 27 O 2 S 0.000000 0.000000 2.366015 0.000000 -0.000000 28 O 2 S 0.000000 0.000000 -13.157402 0.000000 -0.000000 29 O 2 X 0.000000 0.000000 -0.000000 -0.050081 -0.000000 30 O 2 Y 0.000000 0.000000 -0.000000 0.000000 -0.050081 31 O 2 Z 0.000000 0.000000 0.225384 0.000000 -0.000000 32 O 2 X 0.000000 0.000000 -0.000000 0.567446 -0.000000 33 O 2 Y 0.000000 0.000000 -0.000000 0.000000 0.567446 34 O 2 Z 0.000000 0.000000 8.899742 0.000000 -0.000000 35 O 2 XX 0.000000 -0.729826 0.011573 0.000000 -0.000000 36 O 2 YY 0.000000 0.729826 0.011573 0.000000 -0.000000 37 O 2 ZZ 0.000000 0.000000 -0.023146 0.000000 -0.000000 38 O 2 XY -0.842731 0.000000 -0.000000 0.000000 -0.000000 39 O 2 XZ 0.000000 0.000000 -0.000000 0.920550 -0.000000 40 O 2 YZ 0.000000 0.000000 -0.000000 0.000000 0.920550 41 O 2 S 0.000000 0.000000 -6.905769 0.000000 -0.000000 42 O 2 X 0.000000 0.000000 -0.000000 0.186920 -0.000000 43 O 2 Y 0.000000 0.000000 -0.000000 0.000000 0.186920 44 O 2 Z 0.000000 0.000000 1.537620 0.000000 -0.000000 45 O 2 XX 0.000000 0.457398 1.362455 0.000000 -0.000000 46 O 2 YY 0.000000 -0.457398 1.362455 0.000000 -0.000000 47 O 2 ZZ 0.000000 0.000000 -2.724910 0.000000 -0.000000 48 O 2 XY 0.528158 0.000000 -0.000000 0.000000 -0.000000 49 O 2 XZ 0.000000 0.000000 -0.000000 -0.828375 -0.000000 50 O 2 YZ 0.000000 0.000000 -0.000000 0.000000 -0.828375 46 4.2579 A2U 1 O 1 S -0.082019 2 O 1 S -0.067444 3 O 1 S 0.557990 4 O 1 X -0.000000 5 O 1 Y -0.000000 6 O 1 Z 0.270172 7 O 1 X -0.000000 8 O 1 Y -0.000000 9 O 1 Z 0.311989 10 O 1 XX -0.528480 11 O 1 YY -0.528480 12 O 1 ZZ 1.056960 13 O 1 XY -0.000000 14 O 1 XZ -0.000000 15 O 1 YZ -0.000000 16 O 1 S -0.848840 17 O 1 X -0.000000 18 O 1 Y -0.000000 19 O 1 Z -0.291462 20 O 1 XX 0.173366 21 O 1 YY 0.173366 22 O 1 ZZ -0.346732 23 O 1 XY -0.000000 24 O 1 XZ -0.000000 25 O 1 YZ -0.000000 26 O 2 S 0.082019 27 O 2 S 0.067444 28 O 2 S -0.557990 29 O 2 X -0.000000 30 O 2 Y -0.000000 31 O 2 Z 0.270172 32 O 2 X -0.000000 33 O 2 Y -0.000000 34 O 2 Z 0.311989 35 O 2 XX 0.528480 36 O 2 YY 0.528480 37 O 2 ZZ -1.056960 38 O 2 XY -0.000000 39 O 2 XZ -0.000000 40 O 2 YZ -0.000000 41 O 2 S 0.848840 42 O 2 X -0.000000 43 O 2 Y -0.000000 44 O 2 Z -0.291462 45 O 2 XX -0.173366 46 O 2 YY -0.173366 47 O 2 ZZ 0.346732 48 O 2 XY -0.000000 49 O 2 XZ -0.000000 50 O 2 YZ -0.000000 .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.24 TOTAL CPU TIME = 9.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 99.80% ---------------------------------------------------------------- PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -261.6719878766 TWO ELECTRON ENERGY = 83.8971427713 NUCLEAR REPULSION ENERGY = 28.0504908836 ------------------ TOTAL ENERGY = -149.7243542217 ELECTRON-ELECTRON POTENTIAL ENERGY = 83.8971427713 NUCLEUS-ELECTRON POTENTIAL ENERGY = -411.4304454259 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 28.0504908836 ------------------ TOTAL POTENTIAL ENERGY = -299.4828117710 TOTAL KINETIC ENERGY = 149.7584575493 VIRIAL RATIO (V/T) = 1.9997722778 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 1.999077 1.997051 1.962204 1 1.000000 1.000000 0.999538 0.998525 0.981102 2 1.000000 1.000000 0.999538 0.998525 0.981102 6 7 8 9 10 1.962204 1.959907 1.037259 1.037259 0.045038 1 0.981102 0.979954 0.518630 0.518630 0.022519 2 0.981102 0.979954 0.518630 0.518630 0.022519 WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS. IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE. THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION. ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 2.00335 1.86579 2 O 1 S 0.89696 0.65920 3 O 1 S 1.04291 0.39001 4 O 1 X 0.94047 0.88186 5 O 1 Y 0.94047 0.88186 6 O 1 Z 0.79460 0.75095 7 O 1 X 0.53346 0.47544 8 O 1 Y 0.53346 0.47544 9 O 1 Z 0.21405 0.42766 10 O 1 XX 0.01458 0.17345 11 O 1 YY 0.00000 0.17345 12 O 1 ZZ 0.00000 0.19749 13 O 1 XY 0.00768 0.00000 14 O 1 XZ 0.00768 0.00811 15 O 1 YZ 0.00000 0.00811 16 O 1 S 0.06343 0.08752 17 O 1 X 0.01325 0.04508 18 O 1 Y 0.01325 0.04508 19 O 1 Z -0.01881 0.04517 20 O 1 XX -0.01054 0.04422 21 O 1 YY 0.00000 0.04422 22 O 1 ZZ 0.00000 0.14141 23 O 1 XY 0.00488 0.00000 24 O 1 XZ 0.00488 0.08924 25 O 1 YZ 0.00000 0.08924 26 O 2 S 2.00335 1.86579 27 O 2 S 0.89696 0.65920 28 O 2 S 1.04291 0.39001 29 O 2 X 0.94047 0.88186 30 O 2 Y 0.94047 0.88186 31 O 2 Z 0.79460 0.75095 32 O 2 X 0.53346 0.47544 33 O 2 Y 0.53346 0.47544 34 O 2 Z 0.21405 0.42766 35 O 2 XX 0.01458 0.17345 36 O 2 YY 0.00000 0.17345 37 O 2 ZZ 0.00000 0.19749 38 O 2 XY 0.00768 0.00000 39 O 2 XZ 0.00768 0.00811 40 O 2 YZ 0.00000 0.00811 41 O 2 S 0.06343 0.08752 42 O 2 X 0.01325 0.04508 43 O 2 Y 0.01325 0.04508 44 O 2 Z -0.01881 0.04517 45 O 2 XX -0.01054 0.04422 46 O 2 YY 0.00000 0.04422 47 O 2 ZZ 0.00000 0.14141 48 O 2 XY 0.00488 0.00000 49 O 2 XZ 0.00488 0.08924 50 O 2 YZ 0.00000 0.08924 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 8.4076905 2 -0.4076905 8.4076905 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.000000 -0.000000 8.000000 -0.000000 2 O 8.000000 0.000000 8.000000 0.000000 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 O 4.01 3.96 0.03 0.00 0.00 0.00 0.00 8.00 2 O 4.01 3.96 0.03 0.00 0.00 0.00 0.00 8.00 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 99.70% 799940 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Nov 6 15:30:16 2019 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 3.556 + 7.428 = 10.984 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node quad7 were: -rw-r--r-- 1 giner giner 46247 Nov 6 15:30 /scr/giner/2.2816.CAS.dat -rw-r--r-- 1 giner giner 8836 Nov 6 15:30 /scr/giner/2.2816.CAS.F05 -rw-r--r-- 1 giner giner 370240 Nov 6 15:30 /scr/giner/2.2816.CAS.F09 -rw-r--r-- 1 giner giner 1865040 Nov 6 15:30 /scr/giner/2.2816.CAS.F10 -rw-r--r-- 1 giner giner 283688 Nov 6 15:30 /scr/giner/2.2816.CAS.F11 -rw-r--r-- 1 giner giner 576 Nov 6 15:30 /scr/giner/2.2816.CAS.F12 -rw-r--r-- 1 giner giner 4800008 Nov 6 15:30 /scr/giner/2.2816.CAS.F14 -rw-r--r-- 1 giner giner 180464 Nov 6 15:30 /scr/giner/2.2816.CAS.F15 -rw-r--r-- 1 giner giner 21600 Nov 6 15:30 /scr/giner/2.2816.CAS.F16 Wed Nov 6 15:30:19 CET 2019 0.1u 0.0s 0:14.09 0.9% 0+0k 0+32io 0pf+0w