----- GAMESS execution script 'rungms' ----- This job is running on host compute-1-7.local under operating system Linux at Mon Jul 26 15:55:27 CEST 2021 SLURM has assigned the following compute nodes to this run: compute-1-7 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda5 550373256 73756 522319008 1% /state/partition1 GAMESS temporary binary files will be written to /state/partition1/1174822 GAMESS supplementary output files will be written to /state/partition1/1174822 Copying input file furan.inp to your run's scratch directory... reading your own /home/scemama/.gmsrc Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /share/apps/common/gamess/gms14/gamess.00.x furan ****************************************************** * 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 INTEL 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 Mon Jul 26 15:55:27 2021 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q) INPUT CARD> MAXIT=100 INPUT CARD> ISPHER=1 INPUT CARD> MULT=1 INPUT CARD> ICHARG=0 INPUT CARD> MPLEVL=0 INPUT CARD> MAXIT=200 INPUT CARD> $END INPUT CARD> INPUT CARD> $SYSTEM INPUT CARD> MEMORY=40000000 INPUT CARD> PARALL=.FALSE. INPUT CARD> $END INPUT CARD> INPUT CARD> $GUESS INPUT CARD> GUESS=HUCKEL INPUT CARD> $END INPUT CARD> INPUT CARD> $SCF INPUT CARD> SOSCF=.T. INPUT CARD> DIIS=.F. INPUT CARD> NOCONV=.F. INPUT CARD> SHIFT=.T. INPUT CARD> DAMP=.T. INPUT CARD> RSTRCT=.F. INPUT CARD> $END INPUT CARD> INPUT CARD> $BASIS INPUT CARD> GBASIS=CCD INPUT CARD> $END INPUT CARD> INPUT CARD> $DATA INPUT CARD>title INPUT CARD>C1 0 INPUT CARD>C 6.0 0.00000000 1.09204092 -0.31777753 INPUT CARD>C 6.0 0.00000000 -1.09204092 -0.31777753 INPUT CARD>C 6.0 0.00000000 0.71623383 0.98604985 INPUT CARD>C 6.0 0.00000000 -0.71623383 0.98604985 INPUT CARD>O 8.0 0.00000000 0.00000000 -1.13214994 INPUT CARD>H 1.0 0.00000000 2.04440888 -0.81369302 INPUT CARD>H 1.0 0.00000000 -2.04440888 -0.81369302 INPUT CARD>H 1.0 0.00000000 1.37146217 1.83713421 INPUT CARD>H 1.0 0.00000000 -1.37146217 1.83713421 INPUT CARD> $END 40000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=CCD IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- title THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 2.0636581062 -0.6005124568 C 6.0 0.0000000000 -2.0636581062 -0.6005124568 C 6.0 0.0000000000 1.3534856818 1.8633640267 C 6.0 0.0000000000 -1.3534856818 1.8633640267 O 8.0 0.0000000000 0.0000000000 -2.1394531636 H 1.0 0.0000000000 3.8633725901 -1.5376568459 H 1.0 0.0000000000 -3.8633725901 -1.5376568459 H 1.0 0.0000000000 2.5916877038 3.4716802596 H 1.0 0.0000000000 -2.5916877038 3.4716802596 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 O 1 C 0.0000000 2.1840818 * 1.3569071 * 2.2293101 * 1.3622613 * 2 C 2.1840818 * 0.0000000 2.2293101 * 1.3569071 * 1.3622613 * 3 C 1.3569071 * 2.2293101 * 0.0000000 1.4324677 * 2.2360146 * 4 C 2.2293101 * 1.3569071 * 1.4324677 * 0.0000000 2.2360146 * 5 O 1.3622613 * 1.3622613 * 2.2360146 * 2.2360146 * 0.0000000 6 H 1.0737490 * 3.1754133 2.2367663 * 3.2954852 2.0690632 * 7 H 3.1754133 1.0737490 * 3.2954852 2.2367663 * 2.0690632 * 8 H 2.1729521 * 3.2729944 1.0740897 * 2.2545109 * 3.2707120 9 H 3.2729944 2.1729521 * 2.2545109 * 1.0740897 * 3.2707120 6 H 7 H 8 H 9 H 1 C 1.0737490 * 3.1754133 2.1729521 * 3.2729944 2 C 3.1754133 1.0737490 * 3.2729944 2.1729521 * 3 C 2.2367663 * 3.2954852 1.0740897 * 2.2545109 * 4 C 3.2954852 2.2367663 * 2.2545109 * 1.0740897 * 5 O 2.0690632 * 2.0690632 * 3.2707120 3.2707120 6 H 0.0000000 4.0888178 2.7349117 * 4.3237784 7 H 4.0888178 0.0000000 4.3237784 2.7349117 * 8 H 2.7349117 * 4.3237784 0.0000000 2.7429243 * 9 H 4.3237784 2.7349117 * 2.7429243 * 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) C 1 S 1 6665.0000000 0.000691583963 1 S 2 1000.0000000 0.005325796153 1 S 3 228.0000000 0.027060721042 1 S 4 64.7100000 0.101656846141 1 S 5 21.0600000 0.274574823617 1 S 6 7.4950000 0.448294318924 1 S 7 2.7970000 0.284902610715 1 S 8 0.5215000 0.015194859206 2 S 9 6665.0000000 -0.000293269653 2 S 10 1000.0000000 -0.002318035474 2 S 11 228.0000000 -0.011499786039 2 S 12 64.7100000 -0.046826727010 2 S 13 21.0600000 -0.128466168750 2 S 14 7.4950000 -0.301266272463 2 S 15 2.7970000 -0.255630702330 2 S 16 0.5215000 1.093793361012 3 S 17 0.1596000 1.000000000000 4 P 18 9.4390000 0.056979251590 4 P 19 2.0020000 0.313207211501 4 P 20 0.5456000 0.760376741738 5 P 21 0.1517000 1.000000000000 6 D 22 0.5500000 1.000000000000 C 7 S 23 6665.0000000 0.000691583963 7 S 24 1000.0000000 0.005325796153 7 S 25 228.0000000 0.027060721042 7 S 26 64.7100000 0.101656846141 7 S 27 21.0600000 0.274574823617 7 S 28 7.4950000 0.448294318924 7 S 29 2.7970000 0.284902610715 7 S 30 0.5215000 0.015194859206 8 S 31 6665.0000000 -0.000293269653 8 S 32 1000.0000000 -0.002318035474 8 S 33 228.0000000 -0.011499786039 8 S 34 64.7100000 -0.046826727010 8 S 35 21.0600000 -0.128466168750 8 S 36 7.4950000 -0.301266272463 8 S 37 2.7970000 -0.255630702330 8 S 38 0.5215000 1.093793361012 9 S 39 0.1596000 1.000000000000 10 P 40 9.4390000 0.056979251590 10 P 41 2.0020000 0.313207211501 10 P 42 0.5456000 0.760376741738 11 P 43 0.1517000 1.000000000000 12 D 44 0.5500000 1.000000000000 C 13 S 45 6665.0000000 0.000691583963 13 S 46 1000.0000000 0.005325796153 13 S 47 228.0000000 0.027060721042 13 S 48 64.7100000 0.101656846141 13 S 49 21.0600000 0.274574823617 13 S 50 7.4950000 0.448294318924 13 S 51 2.7970000 0.284902610715 13 S 52 0.5215000 0.015194859206 14 S 53 6665.0000000 -0.000293269653 14 S 54 1000.0000000 -0.002318035474 14 S 55 228.0000000 -0.011499786039 14 S 56 64.7100000 -0.046826727010 14 S 57 21.0600000 -0.128466168750 14 S 58 7.4950000 -0.301266272463 14 S 59 2.7970000 -0.255630702330 14 S 60 0.5215000 1.093793361012 15 S 61 0.1596000 1.000000000000 16 P 62 9.4390000 0.056979251590 16 P 63 2.0020000 0.313207211501 16 P 64 0.5456000 0.760376741738 17 P 65 0.1517000 1.000000000000 18 D 66 0.5500000 1.000000000000 C 19 S 67 6665.0000000 0.000691583963 19 S 68 1000.0000000 0.005325796153 19 S 69 228.0000000 0.027060721042 19 S 70 64.7100000 0.101656846141 19 S 71 21.0600000 0.274574823617 19 S 72 7.4950000 0.448294318924 19 S 73 2.7970000 0.284902610715 19 S 74 0.5215000 0.015194859206 20 S 75 6665.0000000 -0.000293269653 20 S 76 1000.0000000 -0.002318035474 20 S 77 228.0000000 -0.011499786039 20 S 78 64.7100000 -0.046826727010 20 S 79 21.0600000 -0.128466168750 20 S 80 7.4950000 -0.301266272463 20 S 81 2.7970000 -0.255630702330 20 S 82 0.5215000 1.093793361012 21 S 83 0.1596000 1.000000000000 22 P 84 9.4390000 0.056979251590 22 P 85 2.0020000 0.313207211501 22 P 86 0.5456000 0.760376741738 23 P 87 0.1517000 1.000000000000 24 D 88 0.5500000 1.000000000000 O 25 S 89 11720.0000000 0.000709645947 25 S 90 1759.0000000 0.005467272292 25 S 91 400.8000000 0.027823118610 25 S 92 113.7000000 0.104747739711 25 S 93 37.0300000 0.282920846357 25 S 94 13.2700000 0.448495238698 25 S 95 5.0250000 0.270816885213 25 S 96 1.0130000 0.015450291607 26 S 97 11720.0000000 -0.000314443412 26 S 98 1759.0000000 -0.002482137681 26 S 99 400.8000000 -0.012316355382 26 S 100 113.7000000 -0.050538917344 26 S 101 37.0300000 -0.139384903316 26 S 102 13.2700000 -0.325077494818 26 S 103 5.0250000 -0.229848307588 26 S 104 1.0130000 1.095379346788 27 S 105 0.3023000 1.000000000000 28 P 106 17.7000000 0.062679166282 28 P 107 3.8540000 0.333536565879 28 P 108 1.0460000 0.741239641640 29 P 109 0.2753000 1.000000000000 30 D 110 1.1850000 1.000000000000 H 31 S 111 13.0100000 0.033498726390 31 S 112 1.9620000 0.234800801174 31 S 113 0.4446000 0.813682957883 32 S 114 0.1220000 1.000000000000 33 P 115 0.7270000 1.000000000000 H 34 S 116 13.0100000 0.033498726390 34 S 117 1.9620000 0.234800801174 34 S 118 0.4446000 0.813682957883 35 S 119 0.1220000 1.000000000000 36 P 120 0.7270000 1.000000000000 H 37 S 121 13.0100000 0.033498726390 37 S 122 1.9620000 0.234800801174 37 S 123 0.4446000 0.813682957883 38 S 124 0.1220000 1.000000000000 39 P 125 0.7270000 1.000000000000 H 40 S 126 13.0100000 0.033498726390 40 S 127 1.9620000 0.234800801174 40 S 128 0.4446000 0.813682957883 41 S 129 0.1220000 1.000000000000 42 P 130 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 42 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 95 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 = 36 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18 NUMBER OF OCCUPIED ORBITALS (BETA ) = 18 TOTAL NUMBER OF ATOMS = 9 THE NUCLEAR REPULSION ENERGY IS 161.1082415055 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS 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= 40000000 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= 40000000 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 EXTRAPOLATION IN EFFECT DAMPING IN EFFECT LEVEL SHIFTING IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 95 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ -- 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 90 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 90 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-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 33.33% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 75675 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 95 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 90 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% ---------------------- 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 -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91299 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 4560 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1864 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2710 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3754 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7131 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12128 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13693 II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7044 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1340 II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11637 II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 431 II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13296 II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11550 II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8180 II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6747 II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7326 II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12376 II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4235 II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 38 II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2793 II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 9369 II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 4604 II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 9041 II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =14040 II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5056 II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 6360 II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC =13554 II,JST,KST,LST = 34 1 1 1 NREC = 181 INTLOC = 819 II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 9244 II,JST,KST,LST = 36 1 1 1 NREC = 200 INTLOC =13262 II,JST,KST,LST = 37 1 1 1 NREC = 229 INTLOC = 8866 II,JST,KST,LST = 38 1 1 1 NREC = 240 INTLOC =12492 II,JST,KST,LST = 39 1 1 1 NREC = 253 INTLOC = 1496 II,JST,KST,LST = 40 1 1 1 NREC = 285 INTLOC = 7420 II,JST,KST,LST = 41 1 1 1 NREC = 298 INTLOC =10898 II,JST,KST,LST = 42 1 1 1 NREC = 313 INTLOC = 2966 SCHWARZ INEQUALITY TEST SKIPPED 8095 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5250405 351 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 1.45 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 95.48% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 161.1082415055 MAXIT = 200 NPUNCH= 2 EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-06 SOSCF WILL OPTIMIZE 1296 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 99689 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING 1 0 0 -227.9899140544 -227.9899140544 0.196775467 0.000000000 0.000000000 1.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -228.5839926937 -0.5940786392 0.148785726 0.068005695 0.000000000 0.000000000 3 2 0 -228.6269715772 -0.0429788835 0.052496817 0.031719680 0.000000000 0.000000000 4 3 0 -228.6425043183 -0.0155327411 0.010585412 0.004777095 0.000000000 0.000000000 5 4 0 -228.6431616969 -0.0006573786 0.003193178 0.003397246 0.000000000 0.000000000 6 5 0 -228.6432965722 -0.0001348752 0.002043577 0.000747848 0.000000000 0.000000000 7 6 0 -228.6433096784 -0.0000131062 0.001180346 0.000292438 0.000000000 0.000000000 8 7 0 -228.6433123386 -0.0000026602 0.000273965 0.000102719 0.000000000 0.000000000 9 8 0 -228.6433125572 -0.0000002186 0.000102108 0.000037626 0.000000000 0.000000000 10 9 0 -228.6433125802 -0.0000000231 0.000021467 0.000010751 0.000000000 0.000000000 11 10 0 -228.6433125825 -0.0000000023 0.000003283 0.000001748 0.000000000 0.000000000 12 11 0 -228.6433125825 -0.0000000001 0.000001148 0.000000423 0.000000000 0.000000000 13 12 0 -228.6433125825 -0.0000000000 0.000000155 0.000000063 0.000000000 0.000000000 RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS. ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -228.6433125825 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.6220 -11.2892 -11.2892 -11.2328 -11.2319 A A A A A 1 C 1 S 0.000150 -0.708499 0.708329 -0.009437 0.009417 2 C 1 S 0.000283 -0.002949 0.002678 -0.000360 0.000265 3 C 1 S 0.002525 0.006625 -0.002240 0.002451 -0.002333 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y -0.000229 0.000533 -0.000692 -0.000032 -0.000073 6 C 1 Z -0.000207 0.000636 -0.000704 -0.000101 -0.000010 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y -0.001583 -0.001378 -0.001558 -0.000879 0.000906 9 C 1 Z 0.000266 0.002491 0.000559 0.001262 -0.000786 10 C 1 XX -0.000104 0.000468 -0.000637 0.000194 -0.000285 11 C 1 YY 0.000051 -0.000298 0.000524 -0.000128 0.000279 12 C 1 ZZ 0.000052 -0.000170 0.000112 -0.000066 0.000006 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ -0.000343 0.000354 -0.000207 0.000259 -0.000335 16 C 2 S 0.000150 0.708499 0.708329 -0.009437 -0.009417 17 C 2 S 0.000283 0.002949 0.002678 -0.000360 -0.000265 18 C 2 S 0.002525 -0.006625 -0.002240 0.002451 0.002333 19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 Y 0.000229 0.000533 0.000692 0.000032 -0.000073 21 C 2 Z -0.000207 -0.000636 -0.000704 -0.000101 0.000010 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 2 Y 0.001583 -0.001378 0.001558 0.000879 0.000906 24 C 2 Z 0.000266 -0.002491 0.000559 0.001262 0.000786 25 C 2 XX -0.000104 -0.000468 -0.000637 0.000194 0.000285 26 C 2 YY 0.000051 0.000298 0.000524 -0.000128 -0.000279 27 C 2 ZZ 0.000052 0.000170 0.000112 -0.000066 -0.000006 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000343 0.000354 0.000207 -0.000259 -0.000335 31 C 3 S -0.000030 -0.008823 0.008952 0.708469 -0.708780 32 C 3 S -0.000070 0.000361 -0.000042 0.003139 -0.003484 33 C 3 S -0.000988 -0.003355 -0.000447 -0.005506 0.008542 34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 3 Y -0.000052 -0.000027 -0.000128 -0.000012 0.000050 36 C 3 Z 0.000191 -0.000044 0.000016 0.000013 0.000040 37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 3 Y 0.000482 -0.000775 0.000512 -0.000086 -0.001972 39 C 3 Z 0.000906 0.002380 0.000434 0.001161 -0.001400 40 C 3 XX -0.000027 -0.000217 0.000268 -0.000213 0.000751 41 C 3 YY 0.000112 0.000071 0.000003 -0.000191 -0.000309 42 C 3 ZZ -0.000085 0.000146 -0.000271 0.000404 -0.000443 43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ 0.000013 0.000421 -0.000233 0.000213 -0.000757 46 C 4 S -0.000030 0.008823 0.008952 0.708469 0.708780 47 C 4 S -0.000070 -0.000361 -0.000042 0.003139 0.003484 48 C 4 S -0.000988 0.003355 -0.000447 -0.005506 -0.008542 49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 4 Y 0.000052 -0.000027 0.000128 0.000012 0.000050 51 C 4 Z 0.000191 0.000044 0.000016 0.000013 -0.000040 52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 4 Y -0.000482 -0.000775 -0.000512 0.000086 -0.001972 54 C 4 Z 0.000906 -0.002380 0.000434 0.001161 0.001400 55 C 4 XX -0.000027 0.000217 0.000268 -0.000213 -0.000751 56 C 4 YY 0.000112 -0.000071 0.000003 -0.000191 0.000309 57 C 4 ZZ -0.000085 -0.000146 -0.000271 0.000404 0.000443 58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 60 C 4 YZ -0.000013 0.000421 0.000233 -0.000213 -0.000757 61 O 5 S 1.001399 0.000000 0.000433 0.000066 0.000000 62 O 5 S 0.002086 0.000000 0.001195 0.000103 0.000000 63 O 5 S -0.006725 0.000000 -0.003080 -0.000685 0.000000 64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 65 O 5 Y 0.000000 -0.000392 0.000000 0.000000 -0.000002 66 O 5 Z 0.001531 0.000000 0.000250 0.000048 0.000000 67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 68 O 5 Y 0.000000 0.001378 0.000000 0.000000 0.000310 69 O 5 Z -0.001946 0.000000 -0.001915 -0.000357 0.000000 70 O 5 XX 0.000072 0.000000 0.000402 -0.000028 0.000000 71 O 5 YY -0.000071 0.000000 -0.000210 -0.000055 0.000000 72 O 5 ZZ -0.000001 0.000000 -0.000192 0.000083 0.000000 73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000 74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 O 5 YZ 0.000000 0.000258 0.000000 0.000000 -0.000021 76 H 6 S -0.000205 0.000661 -0.000311 0.000213 -0.000262 77 H 6 S 0.000335 -0.000042 0.001447 0.000451 -0.000284 78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 6 Y 0.000229 -0.000437 0.000421 -0.000150 0.000155 80 H 6 Z 0.000048 -0.000025 -0.000102 0.000030 -0.000073 81 H 7 S -0.000205 -0.000661 -0.000311 0.000213 0.000262 82 H 7 S 0.000335 0.000042 0.001447 0.000451 0.000284 83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 84 H 7 Y -0.000229 -0.000437 -0.000421 0.000150 0.000155 85 H 7 Z 0.000048 0.000025 -0.000102 0.000030 0.000073 86 H 8 S -0.000109 -0.000256 0.000161 -0.000457 0.000834 87 H 8 S -0.000343 -0.000350 -0.000111 0.000725 -0.000271 88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 89 H 8 Y -0.000011 0.000152 -0.000125 0.000297 -0.000356 90 H 8 Z 0.000010 0.000109 -0.000170 0.000224 -0.000555 91 H 9 S -0.000109 0.000256 0.000161 -0.000457 -0.000834 92 H 9 S -0.000343 0.000350 -0.000111 0.000725 0.000271 93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 94 H 9 Y 0.000011 0.000152 0.000125 -0.000297 -0.000356 95 H 9 Z 0.000010 -0.000109 -0.000170 0.000224 0.000555 6 7 8 9 10 -1.4574 -1.0835 -1.0036 -0.8051 -0.7793 A A A A A 1 C 1 S -0.011653 -0.003938 0.015731 -0.002188 -0.006433 2 C 1 S 0.131557 0.113113 -0.264240 0.045968 0.206873 3 C 1 S 0.027048 0.049206 -0.201418 0.061681 0.162448 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y -0.093756 -0.009554 0.023089 -0.034165 0.110340 6 C 1 Z -0.043624 0.135906 -0.011263 -0.231033 0.016491 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.004239 0.017075 0.038691 -0.025497 0.033490 9 C 1 Z -0.011582 0.023018 -0.042703 -0.031029 0.015898 10 C 1 XX -0.011828 -0.004595 0.012292 -0.006328 -0.002321 11 C 1 YY 0.014477 -0.004348 0.001430 0.012590 0.002352 12 C 1 ZZ -0.002649 0.008943 -0.013722 -0.006262 -0.000032 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.022779 -0.022164 -0.009670 0.022886 -0.009818 16 C 2 S -0.011653 -0.003938 -0.015731 0.002188 -0.006433 17 C 2 S 0.131557 0.113113 0.264240 -0.045968 0.206873 18 C 2 S 0.027048 0.049206 0.201418 -0.061681 0.162448 19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 Y 0.093756 0.009554 0.023089 -0.034165 -0.110340 21 C 2 Z -0.043624 0.135906 0.011263 0.231033 0.016491 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 2 Y -0.004239 -0.017075 0.038691 -0.025497 -0.033490 24 C 2 Z -0.011582 0.023018 0.042703 0.031029 0.015898 25 C 2 XX -0.011828 -0.004595 -0.012292 0.006328 -0.002321 26 C 2 YY 0.014477 -0.004348 -0.001430 -0.012590 0.002352 27 C 2 ZZ -0.002649 0.008943 0.013722 0.006262 -0.000032 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ -0.022779 0.022164 -0.009670 0.022886 0.009818 31 C 3 S -0.002109 -0.020818 0.009664 0.013086 0.005945 32 C 3 S 0.049239 0.259113 -0.135452 -0.186325 -0.108849 33 C 3 S 0.031847 0.166906 -0.053963 -0.196491 -0.101393 34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 3 Y -0.010956 -0.067046 -0.071521 -0.115954 0.125049 36 C 3 Z -0.035427 -0.058212 0.079282 0.003531 -0.163170 37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 3 Y -0.004867 -0.024600 -0.008651 -0.026149 0.043263 39 C 3 Z -0.015260 -0.022417 0.009265 0.034112 -0.041928 40 C 3 XX -0.003483 -0.013216 0.003105 0.002692 0.004042 41 C 3 YY -0.002781 0.013494 0.014153 0.005467 -0.015564 42 C 3 ZZ 0.006264 -0.000278 -0.017258 -0.008158 0.011522 43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ -0.000479 -0.002863 0.007290 0.004065 -0.005490 46 C 4 S -0.002109 -0.020818 -0.009664 -0.013086 0.005945 47 C 4 S 0.049239 0.259113 0.135452 0.186325 -0.108849 48 C 4 S 0.031847 0.166906 0.053963 0.196491 -0.101393 49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 4 Y 0.010956 0.067046 -0.071521 -0.115954 -0.125049 51 C 4 Z -0.035427 -0.058212 -0.079282 -0.003531 -0.163170 52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 4 Y 0.004867 0.024600 -0.008651 -0.026149 -0.043263 54 C 4 Z -0.015260 -0.022417 -0.009265 -0.034112 -0.041928 55 C 4 XX -0.003483 -0.013216 -0.003105 -0.002692 0.004042 56 C 4 YY -0.002781 0.013494 -0.014153 -0.005467 -0.015564 57 C 4 ZZ 0.006264 -0.000278 0.017258 0.008158 0.011522 58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 60 C 4 YZ 0.000479 0.002863 0.007290 0.004065 0.005490 61 O 5 S -0.010586 -0.000639 0.000000 0.000000 -0.002363 62 O 5 S 0.402851 -0.168754 0.000000 0.000000 -0.129270 63 O 5 S 0.417508 -0.185087 0.000000 0.000000 -0.174843 64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 65 O 5 Y 0.000000 0.000000 -0.228270 0.299212 0.000000 66 O 5 Z 0.095052 0.059590 0.000000 0.000000 0.102135 67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 68 O 5 Y 0.000000 0.000000 -0.113217 0.162486 0.000000 69 O 5 Z 0.045341 0.035230 0.000000 0.000000 0.073147 70 O 5 XX -0.010336 -0.001852 0.000000 0.000000 -0.004652 71 O 5 YY 0.006049 -0.003527 0.000000 0.000000 0.002861 72 O 5 ZZ 0.004287 0.005379 0.000000 0.000000 0.001790 73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000 74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 O 5 YZ 0.000000 0.000000 -0.019399 0.014939 0.000000 76 H 6 S 0.025002 0.014142 -0.124541 0.079288 0.190908 77 H 6 S -0.004844 -0.007416 -0.030300 0.027145 0.036960 78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 6 Y -0.008055 -0.000081 0.015253 -0.009224 -0.016602 80 H 6 Z -0.000247 0.003125 -0.007578 -0.000741 0.009598 81 H 7 S 0.025002 0.014142 0.124541 -0.079288 0.190908 82 H 7 S -0.004844 -0.007416 0.030300 -0.027145 0.036960 83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 84 H 7 Y 0.008055 0.000081 0.015253 -0.009224 0.016602 85 H 7 Z -0.000247 0.003125 0.007578 0.000741 0.009598 86 H 8 S 0.005372 0.081017 -0.059002 -0.162635 -0.105147 87 H 8 S 0.003644 0.008244 -0.007014 -0.038928 -0.025249 88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 89 H 8 Y -0.000143 -0.009072 0.002208 0.010277 0.009377 90 H 8 Z -0.001333 -0.009360 0.009195 0.015350 0.006228 91 H 9 S 0.005372 0.081017 0.059002 0.162635 -0.105147 92 H 9 S 0.003644 0.008244 0.007014 0.038928 -0.025249 93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 94 H 9 Y 0.000143 0.009072 0.002208 0.010277 -0.009377 95 H 9 Z -0.001333 -0.009360 -0.009195 -0.015350 0.006228 11 12 13 14 15 -0.7372 -0.6283 -0.6064 -0.5742 -0.5622 A A A A A 1 C 1 S 0.004229 0.000000 0.004799 0.002537 0.000297 2 C 1 S -0.018058 0.000000 -0.049840 0.077806 0.019255 3 C 1 S -0.056299 0.000000 -0.077826 0.093491 0.016704 4 C 1 X 0.000000 0.195559 0.000000 0.000000 0.000000 5 C 1 Y -0.205062 0.000000 -0.277959 -0.145747 -0.091216 6 C 1 Z 0.081074 0.000000 -0.043510 0.218636 -0.055486 7 C 1 X 0.000000 0.100620 0.000000 0.000000 0.000000 8 C 1 Y -0.043666 0.000000 -0.091098 -0.066469 -0.014192 9 C 1 Z 0.025453 0.000000 -0.022695 0.080597 0.019599 10 C 1 XX -0.006924 0.000000 -0.006692 0.001224 -0.004638 11 C 1 YY 0.021082 0.000000 -0.006501 -0.007146 0.017040 12 C 1 ZZ -0.014158 0.000000 0.013193 0.005922 -0.012401 13 C 1 XY 0.000000 -0.028099 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 -0.007384 0.000000 0.000000 0.000000 15 C 1 YZ -0.000196 0.000000 0.040822 -0.006488 0.025974 16 C 2 S 0.004229 0.000000 -0.004799 -0.002537 0.000297 17 C 2 S -0.018058 0.000000 0.049840 -0.077806 0.019255 18 C 2 S -0.056299 0.000000 0.077826 -0.093491 0.016704 19 C 2 X 0.000000 0.195559 0.000000 0.000000 0.000000 20 C 2 Y 0.205062 0.000000 -0.277959 -0.145747 0.091216 21 C 2 Z 0.081074 0.000000 0.043510 -0.218636 -0.055486 22 C 2 X 0.000000 0.100620 0.000000 0.000000 0.000000 23 C 2 Y 0.043666 0.000000 -0.091098 -0.066469 0.014192 24 C 2 Z 0.025453 0.000000 0.022695 -0.080597 0.019599 25 C 2 XX -0.006924 0.000000 0.006692 -0.001224 -0.004638 26 C 2 YY 0.021082 0.000000 0.006501 0.007146 0.017040 27 C 2 ZZ -0.014158 0.000000 -0.013193 -0.005922 -0.012401 28 C 2 XY 0.000000 0.028099 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 -0.007384 0.000000 0.000000 0.000000 30 C 2 YZ 0.000196 0.000000 0.040822 -0.006488 -0.025974 31 C 3 S 0.006614 0.000000 -0.002591 0.004035 0.000004 32 C 3 S -0.046022 0.000000 0.069667 -0.000459 -0.044305 33 C 3 S -0.057357 0.000000 0.108011 -0.046418 -0.066349 34 C 3 X 0.000000 0.110529 0.000000 0.000000 0.000000 35 C 3 Y -0.088315 0.000000 0.028805 -0.042891 0.259085 36 C 3 Z -0.163845 0.000000 0.070282 -0.288845 0.137538 37 C 3 X 0.000000 0.051614 0.000000 0.000000 0.000000 38 C 3 Y -0.028097 0.000000 -0.005531 -0.011042 0.085669 39 C 3 Z -0.052809 0.000000 0.010997 -0.083076 0.057849 40 C 3 XX -0.000561 0.000000 0.000156 0.001385 0.003437 41 C 3 YY -0.003400 0.000000 -0.009698 -0.011016 -0.015318 42 C 3 ZZ 0.003961 0.000000 0.009542 0.009631 0.011882 43 C 3 XY 0.000000 -0.003344 0.000000 0.000000 0.000000 44 C 3 XZ 0.000000 -0.012543 0.000000 0.000000 0.000000 45 C 3 YZ 0.005677 0.000000 0.022254 -0.026493 0.002601 46 C 4 S 0.006614 0.000000 0.002591 -0.004035 0.000004 47 C 4 S -0.046022 0.000000 -0.069667 0.000459 -0.044305 48 C 4 S -0.057357 0.000000 -0.108011 0.046418 -0.066349 49 C 4 X 0.000000 0.110529 0.000000 0.000000 0.000000 50 C 4 Y 0.088315 0.000000 0.028805 -0.042891 -0.259085 51 C 4 Z -0.163845 0.000000 -0.070282 0.288845 0.137538 52 C 4 X 0.000000 0.051614 0.000000 0.000000 0.000000 53 C 4 Y 0.028097 0.000000 -0.005531 -0.011042 -0.085669 54 C 4 Z -0.052809 0.000000 -0.010997 0.083076 0.057849 55 C 4 XX -0.000561 0.000000 -0.000156 -0.001385 0.003437 56 C 4 YY -0.003400 0.000000 0.009698 0.011016 -0.015318 57 C 4 ZZ 0.003961 0.000000 -0.009542 -0.009631 0.011882 58 C 4 XY 0.000000 0.003344 0.000000 0.000000 0.000000 59 C 4 XZ 0.000000 -0.012543 0.000000 0.000000 0.000000 60 C 4 YZ -0.005677 0.000000 0.022254 -0.026493 -0.002601 61 O 5 S -0.002063 0.000000 0.000000 0.000000 -0.002170 62 O 5 S -0.069185 0.000000 0.000000 0.000000 -0.050690 63 O 5 S -0.100909 0.000000 0.000000 0.000000 -0.076213 64 O 5 X 0.000000 0.494818 0.000000 0.000000 0.000000 65 O 5 Y 0.000000 0.000000 0.336671 -0.021395 0.000000 66 O 5 Z 0.281205 0.000000 0.000000 0.000000 0.404424 67 O 5 X 0.000000 0.335701 0.000000 0.000000 0.000000 68 O 5 Y 0.000000 0.000000 0.188342 -0.022352 0.000000 69 O 5 Z 0.177984 0.000000 0.000000 0.000000 0.284524 70 O 5 XX -0.006557 0.000000 0.000000 0.000000 -0.008136 71 O 5 YY -0.009336 0.000000 0.000000 0.000000 -0.004307 72 O 5 ZZ 0.015893 0.000000 0.000000 0.000000 0.012443 73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000 74 O 5 XZ 0.000000 0.021487 0.000000 0.000000 0.000000 75 O 5 YZ 0.000000 0.000000 0.017925 0.006196 0.000000 76 H 6 S -0.171083 0.000000 -0.235790 -0.141959 -0.038618 77 H 6 S -0.045943 0.000000 -0.082638 -0.047978 -0.025355 78 H 6 X 0.000000 0.007752 0.000000 0.000000 0.000000 79 H 6 Y 0.013895 0.000000 0.011129 0.009538 -0.001237 80 H 6 Z -0.010642 0.000000 -0.010126 -0.000703 -0.006570 81 H 7 S -0.171083 0.000000 0.235790 0.141959 -0.038618 82 H 7 S -0.045943 0.000000 0.082638 0.047978 -0.025355 83 H 7 X 0.000000 0.007752 0.000000 0.000000 0.000000 84 H 7 Y -0.013895 0.000000 0.011129 0.009538 0.001237 85 H 7 Z -0.010642 0.000000 0.010126 0.000703 -0.006570 86 H 8 S -0.162717 0.000000 0.116395 -0.234605 0.212483 87 H 8 S -0.037039 0.000000 0.051837 -0.099844 0.085917 88 H 8 X 0.000000 0.003854 0.000000 0.000000 0.000000 89 H 8 Y 0.009352 0.000000 -0.003339 0.012817 -0.005665 90 H 8 Z 0.011661 0.000000 -0.005806 0.007317 -0.014159 91 H 9 S -0.162717 0.000000 -0.116395 0.234605 0.212483 92 H 9 S -0.037039 0.000000 -0.051837 0.099844 0.085917 93 H 9 X 0.000000 0.003854 0.000000 0.000000 0.000000 94 H 9 Y -0.009352 0.000000 -0.003339 0.012817 0.005665 95 H 9 Z 0.011661 0.000000 0.005806 -0.007317 -0.014159 16 17 18 19 20 -0.5366 -0.3944 -0.3173 0.1616 0.2028 A A A A A 1 C 1 S 0.000328 0.000000 0.000000 0.000000 0.021817 2 C 1 S 0.014794 0.000000 0.000000 0.000000 -0.044048 3 C 1 S 0.003778 0.000000 0.000000 0.000000 -0.779370 4 C 1 X 0.000000 -0.113068 -0.351053 0.318471 0.000000 5 C 1 Y 0.039354 0.000000 0.000000 0.000000 -0.103736 6 C 1 Z -0.251400 0.000000 0.000000 0.000000 0.046408 7 C 1 X 0.000000 -0.058741 -0.289962 0.553816 0.000000 8 C 1 Y 0.052497 0.000000 0.000000 0.000000 -0.315438 9 C 1 Z -0.068410 0.000000 0.000000 0.000000 0.207662 10 C 1 XX -0.002831 0.000000 0.000000 0.000000 0.004115 11 C 1 YY 0.024880 0.000000 0.000000 0.000000 0.001054 12 C 1 ZZ -0.022049 0.000000 0.000000 0.000000 -0.005169 13 C 1 XY 0.000000 -0.005910 0.008345 0.017177 0.000000 14 C 1 XZ 0.000000 -0.035003 -0.014123 0.000742 0.000000 15 C 1 YZ -0.006862 0.000000 0.000000 0.000000 -0.000474 16 C 2 S 0.000328 0.000000 0.000000 0.000000 0.021817 17 C 2 S 0.014794 0.000000 0.000000 0.000000 -0.044048 18 C 2 S 0.003778 0.000000 0.000000 0.000000 -0.779370 19 C 2 X 0.000000 -0.113068 0.351053 0.318471 0.000000 20 C 2 Y -0.039354 0.000000 0.000000 0.000000 0.103736 21 C 2 Z -0.251400 0.000000 0.000000 0.000000 0.046408 22 C 2 X 0.000000 -0.058741 0.289962 0.553816 0.000000 23 C 2 Y -0.052497 0.000000 0.000000 0.000000 0.315438 24 C 2 Z -0.068410 0.000000 0.000000 0.000000 0.207662 25 C 2 XX -0.002831 0.000000 0.000000 0.000000 0.004115 26 C 2 YY 0.024880 0.000000 0.000000 0.000000 0.001054 27 C 2 ZZ -0.022049 0.000000 0.000000 0.000000 -0.005169 28 C 2 XY 0.000000 0.005910 0.008345 -0.017177 0.000000 29 C 2 XZ 0.000000 -0.035003 0.014123 0.000742 0.000000 30 C 2 YZ 0.006862 0.000000 0.000000 0.000000 0.000474 31 C 3 S 0.002545 0.000000 0.000000 0.000000 0.023885 32 C 3 S -0.003905 0.000000 0.000000 0.000000 -0.029829 33 C 3 S -0.013406 0.000000 0.000000 0.000000 -0.843191 34 C 3 X 0.000000 -0.319123 -0.226508 -0.175406 0.000000 35 C 3 Y -0.276885 0.000000 0.000000 0.000000 -0.071532 36 C 3 Z 0.159547 0.000000 0.000000 0.000000 -0.116225 37 C 3 X 0.000000 -0.234143 -0.197836 -0.343212 0.000000 38 C 3 Y -0.134206 0.000000 0.000000 0.000000 -0.271517 39 C 3 Z 0.056393 0.000000 0.000000 0.000000 -0.377551 40 C 3 XX -0.000431 0.000000 0.000000 0.000000 0.003409 41 C 3 YY 0.017373 0.000000 0.000000 0.000000 -0.002853 42 C 3 ZZ -0.016943 0.000000 0.000000 0.000000 -0.000556 43 C 3 XY 0.000000 0.016552 -0.019806 0.024765 0.000000 44 C 3 XZ 0.000000 0.014504 0.025035 -0.026872 0.000000 45 C 3 YZ -0.002888 0.000000 0.000000 0.000000 0.003185 46 C 4 S 0.002545 0.000000 0.000000 0.000000 0.023885 47 C 4 S -0.003905 0.000000 0.000000 0.000000 -0.029829 48 C 4 S -0.013406 0.000000 0.000000 0.000000 -0.843191 49 C 4 X 0.000000 -0.319123 0.226508 -0.175406 0.000000 50 C 4 Y 0.276885 0.000000 0.000000 0.000000 0.071532 51 C 4 Z 0.159547 0.000000 0.000000 0.000000 -0.116225 52 C 4 X 0.000000 -0.234143 0.197836 -0.343212 0.000000 53 C 4 Y 0.134206 0.000000 0.000000 0.000000 0.271517 54 C 4 Z 0.056393 0.000000 0.000000 0.000000 -0.377551 55 C 4 XX -0.000431 0.000000 0.000000 0.000000 0.003409 56 C 4 YY 0.017373 0.000000 0.000000 0.000000 -0.002853 57 C 4 ZZ -0.016943 0.000000 0.000000 0.000000 -0.000556 58 C 4 XY 0.000000 -0.016552 -0.019806 -0.024765 0.000000 59 C 4 XZ 0.000000 0.014504 -0.025035 -0.026872 0.000000 60 C 4 YZ 0.002888 0.000000 0.000000 0.000000 -0.003185 61 O 5 S -0.002721 0.000000 0.000000 0.000000 -0.001290 62 O 5 S -0.086590 0.000000 0.000000 0.000000 -0.011959 63 O 5 S -0.127351 0.000000 0.000000 0.000000 -0.016841 64 O 5 X 0.000000 0.336400 0.000000 -0.279165 0.000000 65 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 66 O 5 Z 0.282303 0.000000 0.000000 0.000000 -0.027280 67 O 5 X 0.000000 0.287894 0.000000 -0.395556 0.000000 68 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 69 O 5 Z 0.218424 0.000000 0.000000 0.000000 -0.087512 70 O 5 XX -0.008468 0.000000 0.000000 0.000000 0.001843 71 O 5 YY 0.007040 0.000000 0.000000 0.000000 -0.007297 72 O 5 ZZ 0.001428 0.000000 0.000000 0.000000 0.005454 73 O 5 XY 0.000000 0.000000 -0.017755 0.000000 0.000000 74 O 5 XZ 0.000000 0.005846 0.000000 0.003804 0.000000 75 O 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 6 S 0.155241 0.000000 0.000000 0.000000 0.012921 77 H 6 S 0.050367 0.000000 0.000000 0.000000 1.001549 78 H 6 X 0.000000 -0.005297 -0.013688 0.021334 0.000000 79 H 6 Y -0.009943 0.000000 0.000000 0.000000 -0.011267 80 H 6 Z -0.001824 0.000000 0.000000 0.000000 0.003331 81 H 7 S 0.155241 0.000000 0.000000 0.000000 0.012921 82 H 7 S 0.050367 0.000000 0.000000 0.000000 1.001549 83 H 7 X 0.000000 -0.005297 0.013688 0.021334 0.000000 84 H 7 Y 0.009943 0.000000 0.000000 0.000000 0.011267 85 H 7 Z -0.001824 0.000000 0.000000 0.000000 0.003331 86 H 8 S -0.041692 0.000000 0.000000 0.000000 0.016660 87 H 8 S -0.011477 0.000000 0.000000 0.000000 1.124846 88 H 8 X 0.000000 -0.012608 -0.008668 -0.011456 0.000000 89 H 8 Y -0.004807 0.000000 0.000000 0.000000 -0.007388 90 H 8 Z 0.007123 0.000000 0.000000 0.000000 -0.011997 91 H 9 S -0.041692 0.000000 0.000000 0.000000 0.016660 92 H 9 S -0.011477 0.000000 0.000000 0.000000 1.124846 93 H 9 X 0.000000 -0.012608 0.008668 -0.011456 0.000000 94 H 9 Y 0.004807 0.000000 0.000000 0.000000 0.007388 95 H 9 Z 0.007123 0.000000 0.000000 0.000000 -0.011997 21 22 23 24 25 0.2260 0.2331 0.2347 0.2409 0.3380 A A A A A 1 C 1 S -0.009080 0.022461 0.000000 -0.013955 0.003370 2 C 1 S 0.070411 -0.071901 0.000000 -0.076991 -0.046377 3 C 1 S 0.786520 -0.741198 0.000000 0.649186 0.188070 4 C 1 X 0.000000 0.000000 -0.218691 0.000000 0.000000 5 C 1 Y 0.145233 -0.064679 0.000000 -0.026021 0.151249 6 C 1 Z -0.072768 0.054838 0.000000 0.006120 0.144658 7 C 1 X 0.000000 0.000000 -0.536136 0.000000 0.000000 8 C 1 Y 0.995582 -0.681739 0.000000 -0.924375 0.564600 9 C 1 Z -0.529091 0.396246 0.000000 0.383654 1.016140 10 C 1 XX 0.000645 -0.001467 0.000000 -0.019399 -0.013660 11 C 1 YY 0.007620 0.001776 0.000000 -0.001021 0.012157 12 C 1 ZZ -0.008265 -0.000309 0.000000 0.020420 0.001503 13 C 1 XY 0.000000 0.000000 0.001401 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.035477 0.000000 0.000000 15 C 1 YZ -0.009636 0.017149 0.000000 -0.004926 -0.004724 16 C 2 S 0.009080 0.022461 0.000000 0.013955 0.003370 17 C 2 S -0.070411 -0.071901 0.000000 0.076991 -0.046377 18 C 2 S -0.786520 -0.741198 0.000000 -0.649186 0.188070 19 C 2 X 0.000000 0.000000 0.218691 0.000000 0.000000 20 C 2 Y 0.145233 0.064679 0.000000 -0.026021 -0.151249 21 C 2 Z 0.072768 0.054838 0.000000 -0.006120 0.144658 22 C 2 X 0.000000 0.000000 0.536136 0.000000 0.000000 23 C 2 Y 0.995582 0.681739 0.000000 -0.924375 -0.564600 24 C 2 Z 0.529091 0.396246 0.000000 -0.383654 1.016140 25 C 2 XX -0.000645 -0.001467 0.000000 0.019399 -0.013660 26 C 2 YY -0.007620 0.001776 0.000000 0.001021 0.012157 27 C 2 ZZ 0.008265 -0.000309 0.000000 -0.020420 0.001503 28 C 2 XY 0.000000 0.000000 0.001401 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 -0.035477 0.000000 0.000000 30 C 2 YZ -0.009636 -0.017149 0.000000 -0.004926 0.004724 31 C 3 S -0.019484 -0.010279 0.000000 0.006723 0.022432 32 C 3 S -0.013845 0.055991 0.000000 0.143038 0.024513 33 C 3 S 0.936728 0.614017 0.000000 -0.338473 -0.930637 34 C 3 X 0.000000 0.000000 0.316366 0.000000 0.000000 35 C 3 Y 0.032664 0.068463 0.000000 0.042343 -0.083395 36 C 3 Z 0.071340 0.067603 0.000000 0.089249 0.044620 37 C 3 X 0.000000 0.000000 0.810515 0.000000 0.000000 38 C 3 Y -0.116078 0.528527 0.000000 1.044999 -0.405647 39 C 3 Z 0.163152 0.531082 0.000000 1.519455 0.241282 40 C 3 XX -0.009737 -0.003512 0.000000 0.018575 0.004740 41 C 3 YY 0.008465 0.005535 0.000000 -0.015790 0.019834 42 C 3 ZZ 0.001272 -0.002024 0.000000 -0.002784 -0.024575 43 C 3 XY 0.000000 0.000000 0.016748 0.000000 0.000000 44 C 3 XZ 0.000000 0.000000 0.008864 0.000000 0.000000 45 C 3 YZ 0.007577 0.009032 0.000000 0.010089 -0.029044 46 C 4 S 0.019484 -0.010279 0.000000 -0.006723 0.022432 47 C 4 S 0.013845 0.055991 0.000000 -0.143038 0.024513 48 C 4 S -0.936728 0.614017 0.000000 0.338473 -0.930637 49 C 4 X 0.000000 0.000000 -0.316366 0.000000 0.000000 50 C 4 Y 0.032664 -0.068463 0.000000 0.042343 0.083395 51 C 4 Z -0.071340 0.067603 0.000000 -0.089249 0.044620 52 C 4 X 0.000000 0.000000 -0.810515 0.000000 0.000000 53 C 4 Y -0.116078 -0.528527 0.000000 1.044999 0.405647 54 C 4 Z -0.163152 0.531082 0.000000 -1.519455 0.241282 55 C 4 XX 0.009737 -0.003512 0.000000 -0.018575 0.004740 56 C 4 YY -0.008465 0.005535 0.000000 0.015790 0.019834 57 C 4 ZZ -0.001272 -0.002024 0.000000 0.002784 -0.024575 58 C 4 XY 0.000000 0.000000 0.016748 0.000000 0.000000 59 C 4 XZ 0.000000 0.000000 -0.008864 0.000000 0.000000 60 C 4 YZ 0.007577 -0.009032 0.000000 0.010089 0.029044 61 O 5 S 0.000000 0.008193 0.000000 0.000000 -0.050974 62 O 5 S 0.000000 0.054443 0.000000 0.000000 0.129444 63 O 5 S 0.000000 -0.009659 0.000000 0.000000 1.447205 64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 65 O 5 Y -0.033676 0.000000 0.000000 0.014074 0.000000 66 O 5 Z 0.000000 0.085540 0.000000 0.000000 0.108583 67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 68 O 5 Y -0.070691 0.000000 0.000000 -0.133288 0.000000 69 O 5 Z 0.000000 0.025295 0.000000 0.000000 0.280776 70 O 5 XX 0.000000 0.002156 0.000000 0.000000 -0.002867 71 O 5 YY 0.000000 -0.007569 0.000000 0.000000 -0.004743 72 O 5 ZZ 0.000000 0.005413 0.000000 0.000000 0.007610 73 O 5 XY 0.000000 0.000000 -0.019366 0.000000 0.000000 74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 O 5 YZ 0.001147 0.000000 0.000000 -0.008268 0.000000 76 H 6 S 0.003526 0.026587 0.000000 0.034475 0.042627 77 H 6 S -1.748493 1.370294 0.000000 0.857836 -0.016785 78 H 6 X 0.000000 0.000000 -0.016845 0.000000 0.000000 79 H 6 Y 0.018918 -0.012705 0.000000 0.002844 0.016974 80 H 6 Z -0.009350 0.008522 0.000000 -0.002431 0.018351 81 H 7 S -0.003526 0.026587 0.000000 -0.034475 0.042627 82 H 7 S 1.748493 1.370294 0.000000 -0.857836 -0.016785 83 H 7 X 0.000000 0.000000 0.016845 0.000000 0.000000 84 H 7 Y 0.018918 0.012705 0.000000 0.002844 -0.016974 85 H 7 Z 0.009350 0.008522 0.000000 0.002431 0.018351 86 H 8 S 0.012955 -0.002338 0.000000 -0.025680 -0.123226 87 H 8 S -0.524234 -1.223859 0.000000 -2.014600 0.209216 88 H 8 X 0.000000 0.000000 0.022201 0.000000 0.000000 89 H 8 Y 0.010172 0.012709 0.000000 0.003643 -0.008418 90 H 8 Z 0.010304 0.010445 0.000000 0.009397 -0.015315 91 H 9 S -0.012955 -0.002338 0.000000 0.025680 -0.123226 92 H 9 S 0.524234 -1.223859 0.000000 2.014600 0.209216 93 H 9 X 0.000000 0.000000 -0.022201 0.000000 0.000000 94 H 9 Y 0.010172 -0.012709 0.000000 0.003643 0.008418 95 H 9 Z -0.010304 0.010445 0.000000 -0.009397 -0.015315 26 27 28 29 30 0.3671 0.4401 0.5035 0.5797 0.6028 A A A A A 1 C 1 S -0.000691 -0.066679 -0.020571 -0.118092 0.086475 2 C 1 S -0.091973 -0.003851 0.075549 -0.225683 -0.015376 3 C 1 S -0.429444 2.346252 2.710763 -0.062490 -2.629586 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.133602 -0.033515 -0.101186 0.075767 0.110456 6 C 1 Z 0.023273 0.168666 -0.026852 -0.205755 0.163098 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.243744 -1.096486 -0.392436 -0.168976 2.212600 9 C 1 Z 0.538385 1.330123 2.895742 -0.120060 -0.439357 10 C 1 XX -0.001490 -0.008079 -0.009061 0.101077 -0.041199 11 C 1 YY -0.007323 -0.015506 0.006028 -0.082721 0.016684 12 C 1 ZZ 0.008813 0.023585 0.003033 -0.018356 0.024516 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.027655 0.034783 -0.053666 0.121875 -0.013381 16 C 2 S 0.000691 -0.066679 0.020571 -0.118092 -0.086475 17 C 2 S 0.091973 -0.003851 -0.075549 -0.225683 0.015376 18 C 2 S 0.429444 2.346252 -2.710763 -0.062490 2.629586 19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 Y 0.133602 0.033515 -0.101186 -0.075767 0.110456 21 C 2 Z -0.023273 0.168666 0.026852 -0.205755 -0.163098 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 2 Y 0.243744 1.096486 -0.392436 0.168976 2.212600 24 C 2 Z -0.538385 1.330123 -2.895742 -0.120060 0.439357 25 C 2 XX 0.001490 -0.008079 0.009061 0.101077 0.041199 26 C 2 YY 0.007323 -0.015506 -0.006028 -0.082721 -0.016684 27 C 2 ZZ -0.008813 0.023585 -0.003033 -0.018356 -0.024516 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.027655 -0.034783 -0.053666 -0.121875 -0.013381 31 C 3 S 0.043797 0.024976 0.055027 -0.114993 -0.051356 32 C 3 S -0.021174 -0.069314 0.040879 -0.223752 0.104151 33 C 3 S -1.963196 -2.029118 -2.680055 0.474548 4.346147 34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 3 Y 0.169056 0.107504 -0.143675 -0.080242 -0.018084 36 C 3 Z 0.012537 0.052558 0.131399 0.205860 -0.073447 37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 3 Y 1.699010 -0.366503 -1.010718 0.314502 -2.869408 39 C 3 Z 0.188782 1.753067 2.810632 -0.425558 -1.593245 40 C 3 XX 0.022296 0.049447 0.038273 0.084347 -0.031287 41 C 3 YY -0.000635 -0.030106 -0.009463 -0.010808 0.039949 42 C 3 ZZ -0.021660 -0.019341 -0.028810 -0.073539 -0.008662 43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ -0.015050 -0.034072 0.022168 -0.115167 -0.025332 46 C 4 S -0.043797 0.024976 -0.055027 -0.114993 0.051356 47 C 4 S 0.021174 -0.069314 -0.040879 -0.223752 -0.104151 48 C 4 S 1.963196 -2.029118 2.680055 0.474548 -4.346147 49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 4 Y 0.169056 -0.107504 -0.143675 0.080242 -0.018084 51 C 4 Z -0.012537 0.052558 -0.131399 0.205860 0.073447 52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 4 Y 1.699010 0.366503 -1.010718 -0.314502 -2.869408 54 C 4 Z -0.188782 1.753067 -2.810632 -0.425558 1.593245 55 C 4 XX -0.022296 0.049447 -0.038273 0.084347 0.031287 56 C 4 YY 0.000635 -0.030106 0.009463 -0.010808 -0.039949 57 C 4 ZZ 0.021660 -0.019341 0.028810 -0.073539 0.008662 58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 60 C 4 YZ -0.015050 0.034072 0.022168 0.115167 -0.025332 61 O 5 S 0.000000 0.047749 0.000000 0.018772 0.000000 62 O 5 S 0.000000 0.017413 0.000000 -0.020882 0.000000 63 O 5 S 0.000000 -0.900676 0.000000 -0.463601 0.000000 64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 65 O 5 Y 0.263319 0.000000 0.047648 0.000000 0.337744 66 O 5 Z 0.000000 -0.060312 0.000000 0.096440 0.000000 67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 68 O 5 Y 0.602219 0.000000 0.505726 0.000000 1.006077 69 O 5 Z 0.000000 -0.516284 0.000000 -0.159089 0.000000 70 O 5 XX 0.000000 0.018908 0.000000 0.019291 0.000000 71 O 5 YY 0.000000 -0.015484 0.000000 0.004128 0.000000 72 O 5 ZZ 0.000000 -0.003424 0.000000 -0.023419 0.000000 73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000 74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 O 5 YZ -0.002119 0.000000 0.047063 0.000000 -0.012606 76 H 6 S -0.091450 -0.104402 0.055441 -0.362290 0.229743 77 H 6 S 0.076016 0.769374 0.717564 0.241250 -0.858202 78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 6 Y -0.001857 -0.008513 0.015681 -0.075052 0.032892 80 H 6 Z 0.018209 0.003243 -0.001888 0.046561 -0.014707 81 H 7 S 0.091450 -0.104402 -0.055441 -0.362290 -0.229743 82 H 7 S -0.076016 0.769374 -0.717564 0.241250 0.858202 83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 84 H 7 Y -0.001857 0.008513 0.015681 0.075052 0.032892 85 H 7 Z -0.018209 0.003243 0.001888 0.046561 0.014707 86 H 8 S -0.054307 -0.107543 0.052047 -0.327637 -0.109096 87 H 8 S -0.643110 -0.524185 -0.632710 0.299186 1.238611 88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 89 H 8 Y 0.004510 -0.035049 -0.000357 -0.027846 -0.015868 90 H 8 Z -0.019769 -0.003048 -0.007124 -0.069610 -0.012513 91 H 9 S 0.054307 -0.107543 -0.052047 -0.327637 0.109096 92 H 9 S 0.643110 -0.524185 0.632710 0.299186 -1.238611 93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 94 H 9 Y 0.004510 0.035049 -0.000357 0.027846 -0.015868 95 H 9 Z 0.019769 -0.003048 0.007124 -0.069610 0.012513 31 32 33 34 35 0.6721 0.6949 0.7034 0.7176 0.7544 A A A A A 1 C 1 S 0.000000 -0.079504 0.123749 0.000000 -0.103489 2 C 1 S 0.000000 -0.055948 0.259243 0.000000 -0.142131 3 C 1 S 0.000000 1.239697 0.724931 0.000000 1.253464 4 C 1 X -0.523284 0.000000 0.000000 0.577033 0.000000 5 C 1 Y 0.000000 0.026512 -0.059703 0.000000 0.469440 6 C 1 Z 0.000000 -0.040582 0.264426 0.000000 0.328463 7 C 1 X 0.523928 0.000000 0.000000 -0.681352 0.000000 8 C 1 Y 0.000000 -0.707113 -0.369217 0.000000 -0.891117 9 C 1 Z 0.000000 1.093777 0.205202 0.000000 0.410970 10 C 1 XX 0.000000 0.054343 -0.089040 0.000000 0.027815 11 C 1 YY 0.000000 0.037152 0.046955 0.000000 -0.051172 12 C 1 ZZ 0.000000 -0.091495 0.042085 0.000000 0.023357 13 C 1 XY 0.043421 0.000000 0.000000 -0.069956 0.000000 14 C 1 XZ -0.058880 0.000000 0.000000 0.048493 0.000000 15 C 1 YZ 0.000000 -0.040474 -0.014406 0.000000 0.156373 16 C 2 S 0.000000 -0.079504 -0.123749 0.000000 0.103489 17 C 2 S 0.000000 -0.055948 -0.259243 0.000000 0.142131 18 C 2 S 0.000000 1.239697 -0.724931 0.000000 -1.253464 19 C 2 X -0.523284 0.000000 0.000000 -0.577033 0.000000 20 C 2 Y 0.000000 -0.026512 -0.059703 0.000000 0.469440 21 C 2 Z 0.000000 -0.040582 -0.264426 0.000000 -0.328463 22 C 2 X 0.523928 0.000000 0.000000 0.681352 0.000000 23 C 2 Y 0.000000 0.707113 -0.369217 0.000000 -0.891117 24 C 2 Z 0.000000 1.093777 -0.205202 0.000000 -0.410970 25 C 2 XX 0.000000 0.054343 0.089040 0.000000 -0.027815 26 C 2 YY 0.000000 0.037152 -0.046955 0.000000 0.051172 27 C 2 ZZ 0.000000 -0.091495 -0.042085 0.000000 -0.023357 28 C 2 XY -0.043421 0.000000 0.000000 -0.069956 0.000000 29 C 2 XZ -0.058880 0.000000 0.000000 -0.048493 0.000000 30 C 2 YZ 0.000000 0.040474 -0.014406 0.000000 0.156373 31 C 3 S 0.000000 0.056539 0.101809 0.000000 -0.043797 32 C 3 S 0.000000 -0.013276 0.032133 0.000000 -0.148246 33 C 3 S 0.000000 -1.107901 -1.709281 0.000000 0.163491 34 C 3 X -0.415635 0.000000 0.000000 0.341027 0.000000 35 C 3 Y 0.000000 -0.391166 0.233860 0.000000 0.058954 36 C 3 Z 0.000000 0.195255 -0.310339 0.000000 0.090626 37 C 3 X 0.281595 0.000000 0.000000 -0.406054 0.000000 38 C 3 Y 0.000000 0.398236 0.696000 0.000000 -1.133457 39 C 3 Z 0.000000 0.703210 1.368132 0.000000 0.815516 40 C 3 XX 0.000000 -0.087935 -0.113618 0.000000 -0.063482 41 C 3 YY 0.000000 0.037270 0.087394 0.000000 0.083837 42 C 3 ZZ 0.000000 0.050665 0.026224 0.000000 -0.020355 43 C 3 XY 0.041037 0.000000 0.000000 0.029735 0.000000 44 C 3 XZ 0.088990 0.000000 0.000000 -0.087263 0.000000 45 C 3 YZ 0.000000 0.082733 0.031762 0.000000 -0.049312 46 C 4 S 0.000000 0.056539 -0.101809 0.000000 0.043797 47 C 4 S 0.000000 -0.013276 -0.032133 0.000000 0.148246 48 C 4 S 0.000000 -1.107901 1.709281 0.000000 -0.163491 49 C 4 X -0.415635 0.000000 0.000000 -0.341027 0.000000 50 C 4 Y 0.000000 0.391166 0.233860 0.000000 0.058954 51 C 4 Z 0.000000 0.195255 0.310339 0.000000 -0.090626 52 C 4 X 0.281595 0.000000 0.000000 0.406054 0.000000 53 C 4 Y 0.000000 -0.398236 0.696000 0.000000 -1.133457 54 C 4 Z 0.000000 0.703210 -1.368132 0.000000 -0.815516 55 C 4 XX 0.000000 -0.087935 0.113618 0.000000 0.063482 56 C 4 YY 0.000000 0.037270 -0.087394 0.000000 -0.083837 57 C 4 ZZ 0.000000 0.050665 -0.026224 0.000000 0.020355 58 C 4 XY -0.041037 0.000000 0.000000 0.029735 0.000000 59 C 4 XZ 0.088990 0.000000 0.000000 0.087263 0.000000 60 C 4 YZ 0.000000 -0.082733 0.031762 0.000000 -0.049312 61 O 5 S 0.000000 -0.017479 0.000000 0.000000 0.000000 62 O 5 S 0.000000 -0.083513 0.000000 0.000000 0.000000 63 O 5 S 0.000000 -0.210147 0.000000 0.000000 0.000000 64 O 5 X -0.023240 0.000000 0.000000 0.000000 0.000000 65 O 5 Y 0.000000 0.000000 0.090821 0.000000 0.178291 66 O 5 Z 0.000000 -0.184259 0.000000 0.000000 0.000000 67 O 5 X -0.171715 0.000000 0.000000 0.000000 0.000000 68 O 5 Y 0.000000 0.000000 -0.054312 0.000000 -0.080284 69 O 5 Z 0.000000 -0.292652 0.000000 0.000000 0.000000 70 O 5 XX 0.000000 0.004957 0.000000 0.000000 0.000000 71 O 5 YY 0.000000 -0.008113 0.000000 0.000000 0.000000 72 O 5 ZZ 0.000000 0.003156 0.000000 0.000000 0.000000 73 O 5 XY 0.000000 0.000000 0.000000 0.016867 0.000000 74 O 5 XZ -0.017858 0.000000 0.000000 0.000000 0.000000 75 O 5 YZ 0.000000 0.000000 -0.002249 0.000000 -0.068486 76 H 6 S 0.000000 -0.100306 0.254638 0.000000 -0.373870 77 H 6 S 0.000000 0.462108 0.046806 0.000000 0.780787 78 H 6 X -0.023096 0.000000 0.000000 -0.003214 0.000000 79 H 6 Y 0.000000 0.003584 0.048221 0.000000 -0.082403 80 H 6 Z 0.000000 0.048669 -0.021856 0.000000 0.082353 81 H 7 S 0.000000 -0.100306 -0.254638 0.000000 0.373870 82 H 7 S 0.000000 0.462108 -0.046806 0.000000 -0.780787 83 H 7 X -0.023096 0.000000 0.000000 0.003214 0.000000 84 H 7 Y 0.000000 -0.003584 0.048221 0.000000 -0.082403 85 H 7 Z 0.000000 0.048669 0.021856 0.000000 -0.082353 86 H 8 S 0.000000 0.421951 0.404779 0.000000 0.026504 87 H 8 S 0.000000 -0.686979 -0.846688 0.000000 0.113019 88 H 8 X -0.010799 0.000000 0.000000 -0.005740 0.000000 89 H 8 Y 0.000000 0.054210 0.082139 0.000000 -0.032150 90 H 8 Z 0.000000 0.079573 0.058923 0.000000 0.033528 91 H 9 S 0.000000 0.421951 -0.404779 0.000000 -0.026504 92 H 9 S 0.000000 -0.686979 0.846688 0.000000 -0.113019 93 H 9 X -0.010799 0.000000 0.000000 0.005740 0.000000 94 H 9 Y 0.000000 -0.054210 0.082139 0.000000 -0.032150 95 H 9 Z 0.000000 0.079573 -0.058923 0.000000 -0.033528 36 37 38 39 40 0.7623 0.7651 0.7917 0.8439 0.8844 A A A A A 1 C 1 S 0.000000 0.009231 0.222322 0.000000 -0.127368 2 C 1 S 0.000000 0.038659 0.591248 0.000000 -0.310205 3 C 1 S 0.000000 0.410168 -0.704503 0.000000 0.290474 4 C 1 X -0.478273 0.000000 0.000000 0.408350 0.000000 5 C 1 Y 0.000000 -0.253872 -0.241439 0.000000 -0.168946 6 C 1 Z 0.000000 -0.478104 -0.073659 0.000000 0.387767 7 C 1 X 0.747102 0.000000 0.000000 -0.832250 0.000000 8 C 1 Y 0.000000 0.144152 0.588759 0.000000 1.172291 9 C 1 Z 0.000000 1.275872 -0.145435 0.000000 -1.243731 10 C 1 XX 0.000000 0.030970 0.029529 0.000000 0.045285 11 C 1 YY 0.000000 -0.145143 -0.152024 0.000000 0.078033 12 C 1 ZZ 0.000000 0.114173 0.122495 0.000000 -0.123318 13 C 1 XY -0.019837 0.000000 0.000000 0.013189 0.000000 14 C 1 XZ 0.062887 0.000000 0.000000 -0.082415 0.000000 15 C 1 YZ 0.000000 -0.134751 0.002548 0.000000 -0.020632 16 C 2 S 0.000000 0.009231 0.222322 0.000000 0.127368 17 C 2 S 0.000000 0.038659 0.591248 0.000000 0.310205 18 C 2 S 0.000000 0.410168 -0.704503 0.000000 -0.290474 19 C 2 X -0.478273 0.000000 0.000000 -0.408350 0.000000 20 C 2 Y 0.000000 0.253872 0.241439 0.000000 -0.168946 21 C 2 Z 0.000000 -0.478104 -0.073659 0.000000 -0.387767 22 C 2 X 0.747102 0.000000 0.000000 0.832250 0.000000 23 C 2 Y 0.000000 -0.144152 -0.588759 0.000000 1.172291 24 C 2 Z 0.000000 1.275872 -0.145435 0.000000 1.243731 25 C 2 XX 0.000000 0.030970 0.029529 0.000000 -0.045285 26 C 2 YY 0.000000 -0.145143 -0.152024 0.000000 -0.078033 27 C 2 ZZ 0.000000 0.114173 0.122495 0.000000 0.123318 28 C 2 XY 0.019837 0.000000 0.000000 0.013189 0.000000 29 C 2 XZ 0.062887 0.000000 0.000000 0.082415 0.000000 30 C 2 YZ 0.000000 0.134751 -0.002548 0.000000 -0.020632 31 C 3 S 0.000000 -0.117305 0.150409 0.000000 -0.029092 32 C 3 S 0.000000 -0.228445 0.332148 0.000000 -0.107843 33 C 3 S 0.000000 -0.730307 0.091008 0.000000 0.182443 34 C 3 X 0.534387 0.000000 0.000000 -0.649657 0.000000 35 C 3 Y 0.000000 0.182391 -0.145095 0.000000 -0.466170 36 C 3 Z 0.000000 -0.022884 -0.102966 0.000000 0.003804 37 C 3 X -0.721427 0.000000 0.000000 1.321427 0.000000 38 C 3 Y 0.000000 -0.463427 0.107778 0.000000 1.483091 39 C 3 Z 0.000000 0.411731 0.105854 0.000000 0.174996 40 C 3 XX 0.000000 0.116334 -0.121605 0.000000 0.006933 41 C 3 YY 0.000000 -0.041735 0.043981 0.000000 -0.180149 42 C 3 ZZ 0.000000 -0.074599 0.077624 0.000000 0.173216 43 C 3 XY -0.109746 0.000000 0.000000 -0.041944 0.000000 44 C 3 XZ 0.016067 0.000000 0.000000 -0.043305 0.000000 45 C 3 YZ 0.000000 0.133817 -0.009952 0.000000 0.021990 46 C 4 S 0.000000 -0.117305 0.150409 0.000000 0.029092 47 C 4 S 0.000000 -0.228445 0.332148 0.000000 0.107843 48 C 4 S 0.000000 -0.730307 0.091008 0.000000 -0.182443 49 C 4 X 0.534387 0.000000 0.000000 0.649657 0.000000 50 C 4 Y 0.000000 -0.182391 0.145095 0.000000 -0.466170 51 C 4 Z 0.000000 -0.022884 -0.102966 0.000000 -0.003804 52 C 4 X -0.721427 0.000000 0.000000 -1.321427 0.000000 53 C 4 Y 0.000000 0.463427 -0.107778 0.000000 1.483091 54 C 4 Z 0.000000 0.411731 0.105854 0.000000 -0.174996 55 C 4 XX 0.000000 0.116334 -0.121605 0.000000 -0.006933 56 C 4 YY 0.000000 -0.041735 0.043981 0.000000 0.180149 57 C 4 ZZ 0.000000 -0.074599 0.077624 0.000000 -0.173216 58 C 4 XY 0.109746 0.000000 0.000000 -0.041944 0.000000 59 C 4 XZ 0.016067 0.000000 0.000000 0.043305 0.000000 60 C 4 YZ 0.000000 -0.133817 0.009952 0.000000 0.021990 61 O 5 S 0.000000 -0.069529 -0.069263 0.000000 0.000000 62 O 5 S 0.000000 -0.165106 -0.174593 0.000000 0.000000 63 O 5 S 0.000000 0.852581 0.717635 0.000000 0.000000 64 O 5 X -0.030470 0.000000 0.000000 0.000000 0.000000 65 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.073348 66 O 5 Z 0.000000 -0.372127 -0.119786 0.000000 0.000000 67 O 5 X -0.147361 0.000000 0.000000 0.000000 0.000000 68 O 5 Y 0.000000 0.000000 0.000000 0.000000 -0.027141 69 O 5 Z 0.000000 0.024489 0.353710 0.000000 0.000000 70 O 5 XX 0.000000 -0.050426 -0.054087 0.000000 0.000000 71 O 5 YY 0.000000 0.055214 0.068479 0.000000 0.000000 72 O 5 ZZ 0.000000 -0.004787 -0.014392 0.000000 0.000000 73 O 5 XY 0.000000 0.000000 0.000000 0.013463 0.000000 74 O 5 XZ -0.022415 0.000000 0.000000 0.000000 0.000000 75 O 5 YZ 0.000000 0.000000 0.000000 0.000000 -0.024741 76 H 6 S 0.000000 0.116163 -0.441409 0.000000 -0.182435 77 H 6 S 0.000000 0.231730 0.255770 0.000000 -1.185296 78 H 6 X -0.012968 0.000000 0.000000 -0.008406 0.000000 79 H 6 Y 0.000000 -0.004309 -0.087347 0.000000 0.100759 80 H 6 Z 0.000000 -0.018653 0.011494 0.000000 0.001744 81 H 7 S 0.000000 0.116163 -0.441409 0.000000 0.182435 82 H 7 S 0.000000 0.231730 0.255770 0.000000 1.185296 83 H 7 X -0.012968 0.000000 0.000000 0.008406 0.000000 84 H 7 Y 0.000000 0.004309 0.087347 0.000000 0.100759 85 H 7 Z 0.000000 -0.018653 0.011494 0.000000 -0.001744 86 H 8 S 0.000000 0.001601 -0.088669 0.000000 0.044304 87 H 8 S 0.000000 -0.196981 -0.045512 0.000000 -0.836144 88 H 8 X -0.000860 0.000000 0.000000 0.004559 0.000000 89 H 8 Y 0.000000 0.010854 0.015820 0.000000 0.021117 90 H 8 Z 0.000000 -0.017710 0.025850 0.000000 0.101262 91 H 9 S 0.000000 0.001601 -0.088669 0.000000 -0.044304 92 H 9 S 0.000000 -0.196981 -0.045512 0.000000 0.836144 93 H 9 X -0.000860 0.000000 0.000000 -0.004559 0.000000 94 H 9 Y 0.000000 -0.010854 -0.015820 0.000000 0.021117 95 H 9 Z 0.000000 -0.017710 0.025850 0.000000 -0.101262 41 42 43 44 45 0.9188 0.9548 0.9634 1.0592 1.0743 A A A A A 1 C 1 S -0.000648 -0.217005 -0.057568 -0.347032 0.000000 2 C 1 S -0.049011 -0.486254 -0.104942 -0.775048 0.000000 3 C 1 S 0.775748 1.576333 -1.084233 3.505041 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.046394 5 C 1 Y 0.448741 -0.367792 -0.396913 -0.153311 0.000000 6 C 1 Z -0.188672 0.081231 0.170275 -0.113429 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.021103 8 C 1 Y -1.383969 0.632324 2.064519 0.320410 0.000000 9 C 1 Z 0.948239 -0.538402 -1.179889 0.956466 0.000000 10 C 1 XX -0.074775 -0.091945 0.071466 -0.013583 0.000000 11 C 1 YY -0.083997 0.162547 0.034432 -0.072314 0.000000 12 C 1 ZZ 0.158772 -0.070601 -0.105898 0.085897 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.328306 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.091805 15 C 1 YZ 0.060235 -0.109220 0.086349 -0.050355 0.000000 16 C 2 S -0.000648 -0.217005 0.057568 0.347032 0.000000 17 C 2 S -0.049011 -0.486254 0.104942 0.775048 0.000000 18 C 2 S 0.775748 1.576333 1.084233 -3.505041 0.000000 19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.046394 20 C 2 Y -0.448741 0.367792 -0.396913 -0.153311 0.000000 21 C 2 Z -0.188672 0.081231 -0.170275 0.113429 0.000000 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.021103 23 C 2 Y 1.383969 -0.632324 2.064519 0.320410 0.000000 24 C 2 Z 0.948239 -0.538402 1.179889 -0.956466 0.000000 25 C 2 XX -0.074775 -0.091945 -0.071466 0.013583 0.000000 26 C 2 YY -0.083997 0.162547 -0.034432 0.072314 0.000000 27 C 2 ZZ 0.158772 -0.070601 0.105898 -0.085897 0.000000 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 -0.328306 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 -0.091805 30 C 2 YZ -0.060235 0.109220 0.086349 -0.050355 0.000000 31 C 3 S -0.012022 -0.200771 0.000734 -0.241996 0.000000 32 C 3 S -0.036558 -0.465357 -0.031655 -0.526748 0.000000 33 C 3 S -0.469867 1.504093 2.863894 1.097095 0.000000 34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.219102 35 C 3 Y -0.111792 -0.209938 0.396534 0.242573 0.000000 36 C 3 Z -0.481486 -0.241107 0.418233 -0.353741 0.000000 37 C 3 X 0.000000 0.000000 0.000000 0.000000 -0.122132 38 C 3 Y 0.600884 0.784198 -2.395753 -1.706720 0.000000 39 C 3 Z 1.593497 0.864924 -2.521381 2.586427 0.000000 40 C 3 XX 0.060702 -0.040851 -0.134133 0.054535 0.000000 41 C 3 YY 0.074652 0.010322 0.112574 0.185975 0.000000 42 C 3 ZZ -0.135354 0.030529 0.021560 -0.240510 0.000000 43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.221757 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.259295 45 C 3 YZ 0.143300 0.101866 -0.009611 0.046036 0.000000 46 C 4 S -0.012022 -0.200771 -0.000734 0.241996 0.000000 47 C 4 S -0.036558 -0.465357 0.031655 0.526748 0.000000 48 C 4 S -0.469867 1.504093 -2.863894 -1.097095 0.000000 49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.219102 50 C 4 Y 0.111792 0.209938 0.396534 0.242573 0.000000 51 C 4 Z -0.481486 -0.241107 -0.418233 0.353741 0.000000 52 C 4 X 0.000000 0.000000 0.000000 0.000000 -0.122132 53 C 4 Y -0.600884 -0.784198 -2.395753 -1.706720 0.000000 54 C 4 Z 1.593497 0.864924 2.521381 -2.586427 0.000000 55 C 4 XX 0.060702 -0.040851 0.134133 -0.054535 0.000000 56 C 4 YY 0.074652 0.010322 -0.112574 -0.185975 0.000000 57 C 4 ZZ -0.135354 0.030529 -0.021560 0.240510 0.000000 58 C 4 XY 0.000000 0.000000 0.000000 0.000000 -0.221757 59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.259295 60 C 4 YZ -0.143300 -0.101866 -0.009611 0.046036 0.000000 61 O 5 S 0.061809 -0.019773 0.000000 0.000000 0.000000 62 O 5 S 0.171570 -0.085416 0.000000 0.000000 0.000000 63 O 5 S -0.581943 -0.173591 0.000000 0.000000 0.000000 64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.187704 65 O 5 Y 0.000000 0.000000 -0.044615 0.028883 0.000000 66 O 5 Z 0.202950 0.082770 0.000000 0.000000 0.000000 67 O 5 X 0.000000 0.000000 0.000000 0.000000 -0.029896 68 O 5 Y 0.000000 0.000000 -0.137949 -0.226388 0.000000 69 O 5 Z -0.111909 -0.044863 0.000000 0.000000 0.000000 70 O 5 XX 0.030049 -0.010652 0.000000 0.000000 0.000000 71 O 5 YY 0.004889 -0.004684 0.000000 0.000000 0.000000 72 O 5 ZZ -0.034939 0.015336 0.000000 0.000000 0.000000 73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000 74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 -0.040318 75 O 5 YZ 0.000000 0.000000 0.023840 -0.009195 0.000000 76 H 6 S -0.036734 -0.135548 -0.141769 -0.158582 0.000000 77 H 6 S 1.018219 -1.035675 -1.189331 -0.450751 0.000000 78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.137344 79 H 6 Y -0.100487 0.149153 0.077969 0.098135 0.000000 80 H 6 Z 0.050268 -0.083701 -0.022807 -0.062945 0.000000 81 H 7 S -0.036734 -0.135548 0.141769 0.158582 0.000000 82 H 7 S 1.018219 -1.035675 1.189331 0.450751 0.000000 83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.137344 84 H 7 Y 0.100487 -0.149153 0.077969 0.098135 0.000000 85 H 7 Z 0.050268 -0.083701 0.022807 0.062945 0.000000 86 H 8 S 0.010143 -0.283559 0.166608 -0.246685 0.000000 87 H 8 S -1.089018 -1.069082 1.566109 -0.667184 0.000000 88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.153726 89 H 8 Y 0.071723 0.077322 -0.054339 0.039440 0.000000 90 H 8 Z 0.088170 0.088551 -0.069604 0.048866 0.000000 91 H 9 S 0.010143 -0.283559 -0.166608 0.246685 0.000000 92 H 9 S -1.089018 -1.069082 -1.566109 0.667184 0.000000 93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.153726 94 H 9 Y -0.071723 -0.077322 -0.054339 0.039440 0.000000 95 H 9 Z 0.088170 0.088551 0.069604 -0.048866 0.000000 46 47 48 49 50 1.1352 1.1905 1.1909 1.2129 1.2581 A A A A A 1 C 1 S -0.425182 0.080412 0.056627 0.000000 0.284675 2 C 1 S -0.933590 0.153052 0.152221 0.000000 0.646923 3 C 1 S 3.609695 -0.775079 1.529406 0.000000 0.193779 4 C 1 X 0.000000 0.000000 0.000000 0.132931 0.000000 5 C 1 Y -0.048659 -0.121708 -0.061014 0.000000 -0.209147 6 C 1 Z -0.050158 -0.137165 -0.236097 0.000000 0.195140 7 C 1 X 0.000000 0.000000 0.000000 -0.149036 0.000000 8 C 1 Y 0.134876 2.740182 -2.199633 0.000000 -0.032652 9 C 1 Z 1.080464 0.157118 1.571173 0.000000 -0.340635 10 C 1 XX -0.044156 0.027729 -0.208130 0.000000 -0.101587 11 C 1 YY -0.108079 -0.184454 0.219138 0.000000 0.095453 12 C 1 ZZ 0.152235 0.156725 -0.011009 0.000000 0.006134 13 C 1 XY 0.000000 0.000000 0.000000 0.032134 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 -0.263426 0.000000 15 C 1 YZ -0.061667 -0.126660 -0.112041 0.000000 0.020661 16 C 2 S -0.425182 -0.080412 0.056627 0.000000 -0.284675 17 C 2 S -0.933590 -0.153052 0.152221 0.000000 -0.646923 18 C 2 S 3.609695 0.775079 1.529406 0.000000 -0.193779 19 C 2 X 0.000000 0.000000 0.000000 0.132931 0.000000 20 C 2 Y 0.048659 -0.121708 0.061014 0.000000 -0.209147 21 C 2 Z -0.050158 0.137165 -0.236097 0.000000 -0.195140 22 C 2 X 0.000000 0.000000 0.000000 -0.149036 0.000000 23 C 2 Y -0.134876 2.740182 2.199633 0.000000 -0.032652 24 C 2 Z 1.080464 -0.157118 1.571173 0.000000 0.340635 25 C 2 XX -0.044156 -0.027729 -0.208130 0.000000 0.101587 26 C 2 YY -0.108079 0.184454 0.219138 0.000000 -0.095453 27 C 2 ZZ 0.152235 -0.156725 -0.011009 0.000000 -0.006134 28 C 2 XY 0.000000 0.000000 0.000000 -0.032134 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 -0.263426 0.000000 30 C 2 YZ 0.061667 -0.126660 0.112041 0.000000 0.020661 31 C 3 S 0.404645 0.226881 0.222883 0.000000 -0.079726 32 C 3 S 0.879835 0.529168 0.470598 0.000000 -0.239984 33 C 3 S -3.380182 0.557138 -1.867087 0.000000 -0.562385 34 C 3 X 0.000000 0.000000 0.000000 -0.027985 0.000000 35 C 3 Y 0.106511 0.022410 -0.140505 0.000000 0.098575 36 C 3 Z -0.042752 -0.225225 0.054693 0.000000 0.017323 37 C 3 X 0.000000 0.000000 0.000000 0.051080 0.000000 38 C 3 Y -0.844167 -1.441926 1.091530 0.000000 1.607295 39 C 3 Z 0.960744 0.101816 1.750327 0.000000 2.267353 40 C 3 XX 0.002766 -0.070682 -0.085997 0.000000 -0.030750 41 C 3 YY 0.168422 0.008807 0.178776 0.000000 0.008998 42 C 3 ZZ -0.171188 0.061875 -0.092779 0.000000 0.021752 43 C 3 XY 0.000000 0.000000 0.000000 -0.384724 0.000000 44 C 3 XZ 0.000000 0.000000 0.000000 0.207100 0.000000 45 C 3 YZ 0.074329 0.037707 -0.094751 0.000000 -0.223279 46 C 4 S 0.404645 -0.226881 0.222883 0.000000 0.079726 47 C 4 S 0.879835 -0.529168 0.470598 0.000000 0.239984 48 C 4 S -3.380182 -0.557138 -1.867087 0.000000 0.562385 49 C 4 X 0.000000 0.000000 0.000000 -0.027985 0.000000 50 C 4 Y -0.106511 0.022410 0.140505 0.000000 0.098575 51 C 4 Z -0.042752 0.225225 0.054693 0.000000 -0.017323 52 C 4 X 0.000000 0.000000 0.000000 0.051080 0.000000 53 C 4 Y 0.844167 -1.441926 -1.091530 0.000000 1.607295 54 C 4 Z 0.960744 -0.101816 1.750327 0.000000 -2.267353 55 C 4 XX 0.002766 0.070682 -0.085997 0.000000 0.030750 56 C 4 YY 0.168422 -0.008807 0.178776 0.000000 -0.008998 57 C 4 ZZ -0.171188 -0.061875 -0.092779 0.000000 -0.021752 58 C 4 XY 0.000000 0.000000 0.000000 0.384724 0.000000 59 C 4 XZ 0.000000 0.000000 0.000000 0.207100 0.000000 60 C 4 YZ -0.074329 0.037707 0.094751 0.000000 -0.223279 61 O 5 S 0.018929 0.000000 -0.030595 0.000000 0.000000 62 O 5 S 0.043478 0.000000 -0.195787 0.000000 0.000000 63 O 5 S -0.345236 0.000000 -1.051397 0.000000 0.000000 64 O 5 X 0.000000 0.000000 0.000000 -0.356820 0.000000 65 O 5 Y 0.000000 -0.398000 0.000000 0.000000 -0.192343 66 O 5 Z 0.028431 0.000000 0.079931 0.000000 0.000000 67 O 5 X 0.000000 0.000000 0.000000 0.327568 0.000000 68 O 5 Y 0.000000 1.126760 0.000000 0.000000 -0.073804 69 O 5 Z -0.061177 0.000000 -0.958310 0.000000 0.000000 70 O 5 XX 0.043499 0.000000 0.004511 0.000000 0.000000 71 O 5 YY 0.001362 0.000000 -0.019942 0.000000 0.000000 72 O 5 ZZ -0.044861 0.000000 0.015431 0.000000 0.000000 73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000 74 O 5 XZ 0.000000 0.000000 0.000000 -0.004452 0.000000 75 O 5 YZ 0.000000 0.011672 0.000000 0.000000 0.027830 76 H 6 S -0.232266 -0.712720 0.451935 0.000000 -0.043178 77 H 6 S -0.422911 -0.737432 0.949981 0.000000 -0.040644 78 H 6 X 0.000000 0.000000 0.000000 0.129742 0.000000 79 H 6 Y 0.102678 -0.110838 0.080792 0.000000 -0.017584 80 H 6 Z -0.016731 0.015638 -0.032863 0.000000 -0.062385 81 H 7 S -0.232266 0.712720 0.451935 0.000000 0.043178 82 H 7 S -0.422911 0.737432 0.949981 0.000000 0.040644 83 H 7 X 0.000000 0.000000 0.000000 0.129742 0.000000 84 H 7 Y -0.102678 -0.110838 -0.080792 0.000000 -0.017584 85 H 7 Z -0.016731 -0.015638 -0.032863 0.000000 0.062385 86 H 8 S 0.181805 0.170626 -0.528910 0.000000 -0.817218 87 H 8 S 0.344969 0.263813 -0.517386 0.000000 -0.988349 88 H 8 X 0.000000 0.000000 0.000000 -0.052624 0.000000 89 H 8 Y -0.078858 -0.026939 -0.028057 0.000000 -0.136532 90 H 8 Z -0.076595 0.030532 -0.135460 0.000000 -0.053413 91 H 9 S 0.181805 -0.170626 -0.528910 0.000000 0.817218 92 H 9 S 0.344969 -0.263813 -0.517386 0.000000 0.988349 93 H 9 X 0.000000 0.000000 0.000000 -0.052624 0.000000 94 H 9 Y 0.078858 -0.026939 0.028057 0.000000 -0.136532 95 H 9 Z -0.076595 -0.030532 -0.135460 0.000000 0.053413 51 52 53 54 55 1.2922 1.2994 1.3116 1.3650 1.5283 A A A A A 1 C 1 S 0.000000 -0.090919 0.000000 0.000000 0.000000 2 C 1 S 0.000000 -0.200888 0.000000 0.000000 0.000000 3 C 1 S 0.000000 -0.452709 0.000000 0.000000 0.000000 4 C 1 X -0.139768 0.000000 0.012243 0.070076 -0.073499 5 C 1 Y 0.000000 0.189959 0.000000 0.000000 0.000000 6 C 1 Z 0.000000 0.242596 0.000000 0.000000 0.000000 7 C 1 X 0.162085 0.000000 -0.200887 -0.260432 -0.521504 8 C 1 Y 0.000000 -0.564810 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 -0.308158 0.000000 0.000000 0.000000 10 C 1 XX 0.000000 0.227188 0.000000 0.000000 0.000000 11 C 1 YY 0.000000 -0.292636 0.000000 0.000000 0.000000 12 C 1 ZZ 0.000000 0.065448 0.000000 0.000000 0.000000 13 C 1 XY -0.046312 0.000000 -0.061939 0.508777 0.521975 14 C 1 XZ 0.386023 0.000000 0.032449 0.247605 0.203568 15 C 1 YZ 0.000000 -0.116011 0.000000 0.000000 0.000000 16 C 2 S 0.000000 -0.090919 0.000000 0.000000 0.000000 17 C 2 S 0.000000 -0.200888 0.000000 0.000000 0.000000 18 C 2 S 0.000000 -0.452709 0.000000 0.000000 0.000000 19 C 2 X 0.139768 0.000000 0.012243 -0.070076 -0.073499 20 C 2 Y 0.000000 -0.189959 0.000000 0.000000 0.000000 21 C 2 Z 0.000000 0.242596 0.000000 0.000000 0.000000 22 C 2 X -0.162085 0.000000 -0.200887 0.260432 -0.521504 23 C 2 Y 0.000000 0.564810 0.000000 0.000000 0.000000 24 C 2 Z 0.000000 -0.308158 0.000000 0.000000 0.000000 25 C 2 XX 0.000000 0.227188 0.000000 0.000000 0.000000 26 C 2 YY 0.000000 -0.292636 0.000000 0.000000 0.000000 27 C 2 ZZ 0.000000 0.065448 0.000000 0.000000 0.000000 28 C 2 XY -0.046312 0.000000 0.061939 0.508777 -0.521975 29 C 2 XZ -0.386023 0.000000 0.032449 -0.247605 0.203568 30 C 2 YZ 0.000000 0.116011 0.000000 0.000000 0.000000 31 C 3 S 0.000000 -0.002969 0.000000 0.000000 0.000000 32 C 3 S 0.000000 -0.027436 0.000000 0.000000 0.000000 33 C 3 S 0.000000 0.729295 0.000000 0.000000 0.000000 34 C 3 X -0.169175 0.000000 0.049627 -0.022622 -0.041392 35 C 3 Y 0.000000 -0.193649 0.000000 0.000000 0.000000 36 C 3 Z 0.000000 0.000975 0.000000 0.000000 0.000000 37 C 3 X 0.120153 0.000000 -0.024404 -0.025482 0.299325 38 C 3 Y 0.000000 0.922189 0.000000 0.000000 0.000000 39 C 3 Z 0.000000 0.430684 0.000000 0.000000 0.000000 40 C 3 XX 0.000000 0.000955 0.000000 0.000000 0.000000 41 C 3 YY 0.000000 0.025175 0.000000 0.000000 0.000000 42 C 3 ZZ 0.000000 -0.026130 0.000000 0.000000 0.000000 43 C 3 XY -0.000889 0.000000 0.189681 0.116309 0.001534 44 C 3 XZ -0.289161 0.000000 0.078616 -0.012093 -0.243217 45 C 3 YZ 0.000000 -0.112158 0.000000 0.000000 0.000000 46 C 4 S 0.000000 -0.002969 0.000000 0.000000 0.000000 47 C 4 S 0.000000 -0.027436 0.000000 0.000000 0.000000 48 C 4 S 0.000000 0.729295 0.000000 0.000000 0.000000 49 C 4 X 0.169175 0.000000 0.049627 0.022622 -0.041392 50 C 4 Y 0.000000 0.193649 0.000000 0.000000 0.000000 51 C 4 Z 0.000000 0.000975 0.000000 0.000000 0.000000 52 C 4 X -0.120153 0.000000 -0.024404 0.025482 0.299325 53 C 4 Y 0.000000 -0.922189 0.000000 0.000000 0.000000 54 C 4 Z 0.000000 0.430684 0.000000 0.000000 0.000000 55 C 4 XX 0.000000 0.000955 0.000000 0.000000 0.000000 56 C 4 YY 0.000000 0.025175 0.000000 0.000000 0.000000 57 C 4 ZZ 0.000000 -0.026130 0.000000 0.000000 0.000000 58 C 4 XY -0.000889 0.000000 -0.189681 0.116309 -0.001534 59 C 4 XZ 0.289161 0.000000 0.078616 0.012093 -0.243217 60 C 4 YZ 0.000000 0.112158 0.000000 0.000000 0.000000 61 O 5 S 0.000000 0.048877 0.000000 0.000000 0.000000 62 O 5 S 0.000000 0.208772 0.000000 0.000000 0.000000 63 O 5 S 0.000000 0.032547 0.000000 0.000000 0.000000 64 O 5 X 0.000000 0.000000 -0.814297 0.000000 -0.324291 65 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 66 O 5 Z 0.000000 -0.557106 0.000000 0.000000 0.000000 67 O 5 X 0.000000 0.000000 1.021688 0.000000 1.086106 68 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 69 O 5 Z 0.000000 1.321841 0.000000 0.000000 0.000000 70 O 5 XX 0.000000 0.063075 0.000000 0.000000 0.000000 71 O 5 YY 0.000000 0.001207 0.000000 0.000000 0.000000 72 O 5 ZZ 0.000000 -0.064282 0.000000 0.000000 0.000000 73 O 5 XY -0.056445 0.000000 0.000000 -0.112006 0.000000 74 O 5 XZ 0.000000 0.000000 -0.014257 0.000000 -0.142415 75 O 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 6 S 0.000000 0.347757 0.000000 0.000000 0.000000 77 H 6 S 0.000000 0.144056 0.000000 0.000000 0.000000 78 H 6 X -0.183334 0.000000 -0.173019 0.284338 0.104966 79 H 6 Y 0.000000 -0.014257 0.000000 0.000000 0.000000 80 H 6 Z 0.000000 -0.100991 0.000000 0.000000 0.000000 81 H 7 S 0.000000 0.347757 0.000000 0.000000 0.000000 82 H 7 S 0.000000 0.144056 0.000000 0.000000 0.000000 83 H 7 X 0.183334 0.000000 -0.173019 -0.284338 0.104966 84 H 7 Y 0.000000 0.014257 0.000000 0.000000 0.000000 85 H 7 Z 0.000000 -0.100991 0.000000 0.000000 0.000000 86 H 8 S 0.000000 -0.240978 0.000000 0.000000 0.000000 87 H 8 S 0.000000 -0.432711 0.000000 0.000000 0.000000 88 H 8 X -0.245152 0.000000 0.178044 -0.017280 -0.254323 89 H 8 Y 0.000000 0.046054 0.000000 0.000000 0.000000 90 H 8 Z 0.000000 -0.027048 0.000000 0.000000 0.000000 91 H 9 S 0.000000 -0.240978 0.000000 0.000000 0.000000 92 H 9 S 0.000000 -0.432711 0.000000 0.000000 0.000000 93 H 9 X 0.245152 0.000000 0.178044 0.017280 -0.254323 94 H 9 Y 0.000000 -0.046054 0.000000 0.000000 0.000000 95 H 9 Z 0.000000 -0.027048 0.000000 0.000000 0.000000 56 57 58 59 60 1.5440 1.5692 1.5970 1.7377 1.7438 A A A A A 1 C 1 S -0.053480 0.418803 0.185727 -0.103051 0.015460 2 C 1 S -0.106226 0.820796 0.352977 -0.241952 0.033705 3 C 1 S -0.655066 -8.432196 -1.447562 0.141105 0.850417 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.251289 -0.045729 -0.235411 0.097863 -0.021251 6 C 1 Z 0.088135 -0.049709 -0.312740 -0.107019 0.011856 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.687200 4.058721 1.400173 -0.393517 -0.486563 9 C 1 Z -0.925443 -2.255735 -2.464349 0.640548 -0.473179 10 C 1 XX -0.150030 0.197792 -0.229265 -0.028175 -0.029479 11 C 1 YY 0.295962 -0.036484 0.205891 -0.079216 0.267459 12 C 1 ZZ -0.145933 -0.161308 0.023374 0.107391 -0.237980 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ -0.192631 0.084413 0.495931 -0.168628 0.022522 16 C 2 S -0.053480 -0.418803 -0.185727 -0.103051 -0.015460 17 C 2 S -0.106226 -0.820796 -0.352977 -0.241952 -0.033705 18 C 2 S -0.655066 8.432196 1.447562 0.141105 -0.850417 19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 Y -0.251289 -0.045729 -0.235411 -0.097863 -0.021251 21 C 2 Z 0.088135 0.049709 0.312740 -0.107019 -0.011856 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 2 Y -0.687200 4.058721 1.400173 0.393517 -0.486563 24 C 2 Z -0.925443 2.255735 2.464349 0.640548 0.473179 25 C 2 XX -0.150030 -0.197792 0.229265 -0.028175 0.029479 26 C 2 YY 0.295962 0.036484 -0.205891 -0.079216 -0.267459 27 C 2 ZZ -0.145933 0.161308 -0.023374 0.107391 0.237980 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.192631 0.084413 0.495931 0.168628 0.022522 31 C 3 S -0.087891 -0.725160 -0.055719 0.071375 0.158030 32 C 3 S -0.145408 -1.429367 -0.025795 0.167117 0.347635 33 C 3 S 1.289107 12.405255 4.275258 -0.290607 -0.705250 34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 3 Y 0.149297 0.057453 -0.162464 -0.225031 0.090677 36 C 3 Z 0.049165 0.054074 -0.164427 0.076930 -0.231805 37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 3 Y 0.104450 -4.406246 -0.955292 0.650985 0.516644 39 C 3 Z -0.331268 -5.542072 -1.933106 0.086073 1.169495 40 C 3 XX -0.210643 -0.092577 -0.094996 0.037865 0.092965 41 C 3 YY 0.016043 0.028080 0.058471 -0.244519 0.016748 42 C 3 ZZ 0.194600 0.064497 0.036525 0.206654 -0.109713 43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ 0.281364 0.202268 0.087389 -0.014172 0.050839 46 C 4 S -0.087891 0.725160 0.055719 0.071375 -0.158030 47 C 4 S -0.145408 1.429367 0.025795 0.167117 -0.347635 48 C 4 S 1.289107 -12.405255 -4.275258 -0.290607 0.705250 49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 4 Y -0.149297 0.057453 -0.162464 0.225031 0.090677 51 C 4 Z 0.049165 -0.054074 0.164427 0.076930 0.231805 52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 53 C 4 Y -0.104450 -4.406246 -0.955292 -0.650985 0.516644 54 C 4 Z -0.331268 5.542072 1.933106 0.086073 -1.169495 55 C 4 XX -0.210643 0.092577 0.094996 0.037865 -0.092965 56 C 4 YY 0.016043 -0.028080 -0.058471 -0.244519 -0.016748 57 C 4 ZZ 0.194600 -0.064497 -0.036525 0.206654 0.109713 58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 60 C 4 YZ -0.281364 0.202268 0.087389 0.014172 0.050839 61 O 5 S -0.039180 0.000000 0.000000 -0.001944 0.000000 62 O 5 S -0.040586 0.000000 0.000000 0.038052 0.000000 63 O 5 S 0.408656 0.000000 0.000000 0.261113 0.000000 64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 65 O 5 Y 0.000000 -0.334149 0.442476 0.000000 -0.221482 66 O 5 Z -0.308652 0.000000 0.000000 0.251707 0.000000 67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 68 O 5 Y 0.000000 1.714376 -2.229339 0.000000 -0.093677 69 O 5 Z 0.753113 0.000000 0.000000 -0.254461 0.000000 70 O 5 XX -0.001682 0.000000 0.000000 -0.001148 0.000000 71 O 5 YY -0.058336 0.000000 0.000000 -0.007576 0.000000 72 O 5 ZZ 0.060018 0.000000 0.000000 0.008723 0.000000 73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000 74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 O 5 YZ 0.000000 0.020401 0.072685 0.000000 -0.001349 76 H 6 S -0.607844 -0.104510 -0.452082 0.097766 -0.157201 77 H 6 S -0.201788 -0.943012 -0.804072 0.230760 0.060507 78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 6 Y -0.154821 -0.125996 -0.120426 -0.160165 0.216030 80 H 6 Z 0.022354 0.069892 0.030189 -0.251611 0.531199 81 H 7 S -0.607844 0.104510 0.452082 0.097766 0.157201 82 H 7 S -0.201788 0.943012 0.804072 0.230760 -0.060507 83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 84 H 7 Y 0.154821 -0.125996 -0.120426 0.160165 0.216030 85 H 7 Z 0.022354 -0.069892 -0.030189 -0.251611 -0.531199 86 H 8 S -0.503474 0.322186 0.065345 -0.119878 -0.254586 87 H 8 S 0.125151 1.516948 0.465986 -0.134035 -0.320637 88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 89 H 8 Y -0.058096 0.138356 0.096379 -0.424421 0.147851 90 H 8 Z -0.106194 0.204977 0.110807 0.278207 -0.181686 91 H 9 S -0.503474 -0.322186 -0.065345 -0.119878 0.254586 92 H 9 S 0.125151 -1.516948 -0.465986 -0.134035 0.320637 93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 94 H 9 Y 0.058096 0.138356 0.096379 0.424421 0.147851 95 H 9 Z -0.106194 -0.204977 -0.110807 0.278207 0.181686 61 62 63 64 65 1.7444 1.7730 1.8384 1.8728 1.9574 A A A A A 1 C 1 S 0.000000 -0.173016 0.000000 0.087919 0.000000 2 C 1 S 0.000000 -0.333974 0.000000 0.164416 0.000000 3 C 1 S 0.000000 0.689313 0.000000 0.486334 0.000000 4 C 1 X 0.054200 0.000000 -0.211935 0.000000 0.001898 5 C 1 Y 0.000000 -0.015051 0.000000 0.020061 0.000000 6 C 1 Z 0.000000 -0.173706 0.000000 0.115155 0.000000 7 C 1 X 0.482426 0.000000 -0.317580 0.000000 0.046456 8 C 1 Y 0.000000 0.058027 0.000000 0.445764 0.000000 9 C 1 Z 0.000000 0.529635 0.000000 0.933195 0.000000 10 C 1 XX 0.000000 -0.361717 0.000000 0.384853 0.000000 11 C 1 YY 0.000000 0.111358 0.000000 -0.114628 0.000000 12 C 1 ZZ 0.000000 0.250359 0.000000 -0.270225 0.000000 13 C 1 XY 0.011826 0.000000 -0.257749 0.000000 0.029959 14 C 1 XZ 0.322480 0.000000 -0.327151 0.000000 0.514197 15 C 1 YZ 0.000000 0.182740 0.000000 -0.347522 0.000000 16 C 2 S 0.000000 -0.173016 0.000000 0.087919 0.000000 17 C 2 S 0.000000 -0.333974 0.000000 0.164416 0.000000 18 C 2 S 0.000000 0.689313 0.000000 0.486334 0.000000 19 C 2 X -0.054200 0.000000 -0.211935 0.000000 0.001898 20 C 2 Y 0.000000 0.015051 0.000000 -0.020061 0.000000 21 C 2 Z 0.000000 -0.173706 0.000000 0.115155 0.000000 22 C 2 X -0.482426 0.000000 -0.317580 0.000000 0.046456 23 C 2 Y 0.000000 -0.058027 0.000000 -0.445764 0.000000 24 C 2 Z 0.000000 0.529635 0.000000 0.933195 0.000000 25 C 2 XX 0.000000 -0.361717 0.000000 0.384853 0.000000 26 C 2 YY 0.000000 0.111358 0.000000 -0.114628 0.000000 27 C 2 ZZ 0.000000 0.250359 0.000000 -0.270225 0.000000 28 C 2 XY 0.011826 0.000000 0.257749 0.000000 -0.029959 29 C 2 XZ -0.322480 0.000000 -0.327151 0.000000 0.514197 30 C 2 YZ 0.000000 -0.182740 0.000000 0.347522 0.000000 31 C 3 S 0.000000 -0.286304 0.000000 0.058554 0.000000 32 C 3 S 0.000000 -0.606163 0.000000 0.097016 0.000000 33 C 3 S 0.000000 -0.497056 0.000000 -1.165251 0.000000 34 C 3 X -0.161407 0.000000 0.040066 0.000000 -0.285836 35 C 3 Y 0.000000 0.197947 0.000000 0.046366 0.000000 36 C 3 Z 0.000000 0.173790 0.000000 -0.040185 0.000000 37 C 3 X -0.865421 0.000000 0.178752 0.000000 -0.187420 38 C 3 Y 0.000000 -0.809411 0.000000 -0.629236 0.000000 39 C 3 Z 0.000000 -0.390426 0.000000 0.386491 0.000000 40 C 3 XX 0.000000 -0.371245 0.000000 0.014848 0.000000 41 C 3 YY 0.000000 0.265259 0.000000 0.051911 0.000000 42 C 3 ZZ 0.000000 0.105986 0.000000 -0.066759 0.000000 43 C 3 XY 0.360695 0.000000 0.140882 0.000000 -0.396329 44 C 3 XZ 0.180017 0.000000 -0.485700 0.000000 -0.008769 45 C 3 YZ 0.000000 -0.190886 0.000000 0.028094 0.000000 46 C 4 S 0.000000 -0.286304 0.000000 0.058554 0.000000 47 C 4 S 0.000000 -0.606163 0.000000 0.097016 0.000000 48 C 4 S 0.000000 -0.497056 0.000000 -1.165251 0.000000 49 C 4 X 0.161407 0.000000 0.040066 0.000000 -0.285836 50 C 4 Y 0.000000 -0.197947 0.000000 -0.046366 0.000000 51 C 4 Z 0.000000 0.173790 0.000000 -0.040185 0.000000 52 C 4 X 0.865421 0.000000 0.178752 0.000000 -0.187420 53 C 4 Y 0.000000 0.809411 0.000000 0.629236 0.000000 54 C 4 Z 0.000000 -0.390426 0.000000 0.386491 0.000000 55 C 4 XX 0.000000 -0.371245 0.000000 0.014848 0.000000 56 C 4 YY 0.000000 0.265259 0.000000 0.051911 0.000000 57 C 4 ZZ 0.000000 0.105986 0.000000 -0.066759 0.000000 58 C 4 XY 0.360695 0.000000 -0.140882 0.000000 0.396329 59 C 4 XZ -0.180017 0.000000 -0.485700 0.000000 -0.008769 60 C 4 YZ 0.000000 0.190886 0.000000 -0.028094 0.000000 61 O 5 S 0.000000 0.099316 0.000000 -0.047900 0.000000 62 O 5 S 0.000000 0.182354 0.000000 -0.009211 0.000000 63 O 5 S 0.000000 -0.655804 0.000000 1.311378 0.000000 64 O 5 X 0.000000 0.000000 -0.155079 0.000000 0.038279 65 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 66 O 5 Z 0.000000 -0.080387 0.000000 0.497956 0.000000 67 O 5 X 0.000000 0.000000 0.100629 0.000000 0.191713 68 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 69 O 5 Z 0.000000 -0.424372 0.000000 -0.441350 0.000000 70 O 5 XX 0.000000 -0.050360 0.000000 -0.017524 0.000000 71 O 5 YY 0.000000 0.013572 0.000000 -0.089036 0.000000 72 O 5 ZZ 0.000000 0.036787 0.000000 0.106560 0.000000 73 O 5 XY -0.033833 0.000000 0.000000 0.000000 0.000000 74 O 5 XZ 0.000000 0.000000 0.054542 0.000000 -0.045573 75 O 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 6 S 0.000000 -0.044753 0.000000 -0.115049 0.000000 77 H 6 S 0.000000 -0.000359 0.000000 0.054556 0.000000 78 H 6 X -0.313107 0.000000 0.562137 0.000000 0.185417 79 H 6 Y 0.000000 -0.167367 0.000000 -0.206603 0.000000 80 H 6 Z 0.000000 -0.346210 0.000000 -0.379148 0.000000 81 H 7 S 0.000000 -0.044753 0.000000 -0.115049 0.000000 82 H 7 S 0.000000 -0.000359 0.000000 0.054556 0.000000 83 H 7 X 0.313107 0.000000 0.562137 0.000000 0.185417 84 H 7 Y 0.000000 0.167367 0.000000 0.206603 0.000000 85 H 7 Z 0.000000 -0.346210 0.000000 -0.379148 0.000000 86 H 8 S 0.000000 0.293982 0.000000 0.145834 0.000000 87 H 8 S 0.000000 0.263157 0.000000 0.054387 0.000000 88 H 8 X 0.482637 0.000000 0.210855 0.000000 0.613376 89 H 8 Y 0.000000 0.111585 0.000000 0.223593 0.000000 90 H 8 Z 0.000000 -0.005603 0.000000 -0.250236 0.000000 91 H 9 S 0.000000 0.293982 0.000000 0.145834 0.000000 92 H 9 S 0.000000 0.263157 0.000000 0.054387 0.000000 93 H 9 X -0.482637 0.000000 0.210855 0.000000 0.613376 94 H 9 Y 0.000000 -0.111585 0.000000 -0.223593 0.000000 95 H 9 Z 0.000000 -0.005603 0.000000 -0.250236 0.000000 66 67 68 69 70 1.9864 2.0037 2.0489 2.0703 2.1358 A A A A A 1 C 1 S 0.224834 -0.118271 0.000000 0.201164 0.000000 2 C 1 S 0.445238 -0.285128 0.000000 0.496929 0.000000 3 C 1 S 0.072711 -0.799527 0.000000 1.516966 0.000000 4 C 1 X 0.000000 0.000000 0.205811 0.000000 -0.107065 5 C 1 Y -0.065360 -0.017640 0.000000 -0.050151 0.000000 6 C 1 Z 0.345192 -0.101466 0.000000 0.462851 0.000000 7 C 1 X 0.000000 0.000000 0.121623 0.000000 -0.184636 8 C 1 Y 1.733111 -0.331501 0.000000 -0.671805 0.000000 9 C 1 Z 0.278398 -0.686456 0.000000 0.773375 0.000000 10 C 1 XX 0.275275 -0.013898 0.000000 -0.243549 0.000000 11 C 1 YY -0.164240 0.238293 0.000000 -0.110587 0.000000 12 C 1 ZZ -0.111035 -0.224396 0.000000 0.354136 0.000000 13 C 1 XY 0.000000 0.000000 0.442091 0.000000 0.129257 14 C 1 XZ 0.000000 0.000000 -0.080239 0.000000 -0.499512 15 C 1 YZ -0.303696 -0.216393 0.000000 0.258459 0.000000 16 C 2 S -0.224834 0.118271 0.000000 0.201164 0.000000 17 C 2 S -0.445238 0.285128 0.000000 0.496929 0.000000 18 C 2 S -0.072711 0.799527 0.000000 1.516966 0.000000 19 C 2 X 0.000000 0.000000 -0.205811 0.000000 0.107065 20 C 2 Y -0.065360 -0.017640 0.000000 0.050151 0.000000 21 C 2 Z -0.345192 0.101466 0.000000 0.462851 0.000000 22 C 2 X 0.000000 0.000000 -0.121623 0.000000 0.184636 23 C 2 Y 1.733111 -0.331501 0.000000 0.671805 0.000000 24 C 2 Z -0.278398 0.686456 0.000000 0.773375 0.000000 25 C 2 XX -0.275275 0.013898 0.000000 -0.243549 0.000000 26 C 2 YY 0.164240 -0.238293 0.000000 -0.110587 0.000000 27 C 2 ZZ 0.111035 0.224396 0.000000 0.354136 0.000000 28 C 2 XY 0.000000 0.000000 0.442091 0.000000 0.129257 29 C 2 XZ 0.000000 0.000000 0.080239 0.000000 0.499512 30 C 2 YZ -0.303696 -0.216393 0.000000 -0.258459 0.000000 31 C 3 S -0.022011 -0.101685 0.000000 -0.050185 0.000000 32 C 3 S -0.078396 -0.264354 0.000000 -0.194007 0.000000 33 C 3 S 1.088307 -0.678188 0.000000 -1.440095 0.000000 34 C 3 X 0.000000 0.000000 0.133935 0.000000 0.008549 35 C 3 Y 0.039585 0.459154 0.000000 -0.280866 0.000000 36 C 3 Z -0.022603 -0.219620 0.000000 0.324859 0.000000 37 C 3 X 0.000000 0.000000 0.050305 0.000000 0.052410 38 C 3 Y -1.439498 1.486178 0.000000 0.005766 0.000000 39 C 3 Z 1.313218 -0.993497 0.000000 0.957950 0.000000 40 C 3 XX 0.164403 0.061040 0.000000 0.279441 0.000000 41 C 3 YY -0.063765 -0.404338 0.000000 0.160439 0.000000 42 C 3 ZZ -0.100638 0.343297 0.000000 -0.439880 0.000000 43 C 3 XY 0.000000 0.000000 -0.071392 0.000000 0.876406 44 C 3 XZ 0.000000 0.000000 0.406877 0.000000 -0.376429 45 C 3 YZ 0.214731 0.149129 0.000000 0.526514 0.000000 46 C 4 S 0.022011 0.101685 0.000000 -0.050185 0.000000 47 C 4 S 0.078396 0.264354 0.000000 -0.194007 0.000000 48 C 4 S -1.088307 0.678188 0.000000 -1.440095 0.000000 49 C 4 X 0.000000 0.000000 -0.133935 0.000000 -0.008549 50 C 4 Y 0.039585 0.459154 0.000000 0.280866 0.000000 51 C 4 Z 0.022603 0.219620 0.000000 0.324859 0.000000 52 C 4 X 0.000000 0.000000 -0.050305 0.000000 -0.052410 53 C 4 Y -1.439498 1.486178 0.000000 -0.005766 0.000000 54 C 4 Z -1.313218 0.993497 0.000000 0.957950 0.000000 55 C 4 XX -0.164403 -0.061040 0.000000 0.279441 0.000000 56 C 4 YY 0.063765 0.404338 0.000000 0.160439 0.000000 57 C 4 ZZ 0.100638 -0.343297 0.000000 -0.439880 0.000000 58 C 4 XY 0.000000 0.000000 -0.071392 0.000000 0.876406 59 C 4 XZ 0.000000 0.000000 -0.406877 0.000000 0.376429 60 C 4 YZ 0.214731 0.149129 0.000000 -0.526514 0.000000 61 O 5 S 0.000000 0.000000 0.000000 0.114535 0.000000 62 O 5 S 0.000000 0.000000 0.000000 0.203926 0.000000 63 O 5 S 0.000000 0.000000 0.000000 -0.979307 0.000000 64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 65 O 5 Y 0.443373 0.315932 0.000000 0.000000 0.000000 66 O 5 Z 0.000000 0.000000 0.000000 0.019232 0.000000 67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 68 O 5 Y 0.254129 -0.383990 0.000000 0.000000 0.000000 69 O 5 Z 0.000000 0.000000 0.000000 -0.423711 0.000000 70 O 5 XX 0.000000 0.000000 0.000000 -0.043667 0.000000 71 O 5 YY 0.000000 0.000000 0.000000 0.101828 0.000000 72 O 5 ZZ 0.000000 0.000000 0.000000 -0.058161 0.000000 73 O 5 XY 0.000000 0.000000 -0.033730 0.000000 0.145509 74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 O 5 YZ 0.020856 0.006891 0.000000 0.000000 0.000000 76 H 6 S -0.374748 -0.075352 0.000000 0.148083 0.000000 77 H 6 S -0.433509 0.124210 0.000000 0.167334 0.000000 78 H 6 X 0.000000 0.000000 -0.612834 0.000000 -0.127932 79 H 6 Y -0.225830 -0.260407 0.000000 0.092265 0.000000 80 H 6 Z -0.169793 0.169744 0.000000 -0.282832 0.000000 81 H 7 S 0.374748 0.075352 0.000000 0.148083 0.000000 82 H 7 S 0.433509 -0.124210 0.000000 0.167334 0.000000 83 H 7 X 0.000000 0.000000 0.612834 0.000000 0.127932 84 H 7 Y -0.225830 -0.260407 0.000000 -0.092265 0.000000 85 H 7 Z 0.169793 -0.169744 0.000000 -0.282832 0.000000 86 H 8 S -0.215857 -0.049784 0.000000 -0.122260 0.000000 87 H 8 S -0.099655 0.062058 0.000000 -0.117603 0.000000 88 H 8 X 0.000000 0.000000 -0.389585 0.000000 -0.215657 89 H 8 Y 0.350229 -0.428431 0.000000 -0.216433 0.000000 90 H 8 Z -0.392301 0.084618 0.000000 -0.147832 0.000000 91 H 9 S 0.215857 0.049784 0.000000 -0.122260 0.000000 92 H 9 S 0.099655 -0.062058 0.000000 -0.117603 0.000000 93 H 9 X 0.000000 0.000000 0.389585 0.000000 0.215657 94 H 9 Y 0.350229 -0.428431 0.000000 0.216433 0.000000 95 H 9 Z 0.392301 -0.084618 0.000000 -0.147832 0.000000 71 72 73 74 75 2.1641 2.1881 2.1915 2.2272 2.2978 A A A A A 1 C 1 S -0.043063 0.408594 0.000000 0.182199 0.239360 2 C 1 S -0.126377 0.758326 0.000000 0.320545 0.408784 3 C 1 S -1.604012 -1.870471 0.000000 -1.994169 -4.158252 4 C 1 X 0.000000 0.000000 0.017360 0.000000 0.000000 5 C 1 Y 0.325262 0.012668 0.000000 0.102132 0.271982 6 C 1 Z -0.028518 -0.129444 0.000000 -0.477419 -0.440272 7 C 1 X 0.000000 0.000000 -0.066531 0.000000 0.000000 8 C 1 Y 0.632302 0.748993 0.000000 0.231517 1.754919 9 C 1 Z -0.330151 -1.352235 0.000000 -1.281369 -1.607546 10 C 1 XX 0.154680 0.537095 0.000000 0.477781 0.504834 11 C 1 YY -0.514184 -0.339459 0.000000 0.112105 -0.089082 12 C 1 ZZ 0.359504 -0.197636 0.000000 -0.589886 -0.415752 13 C 1 XY 0.000000 0.000000 -0.411424 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.581843 0.000000 0.000000 15 C 1 YZ -0.115964 0.101793 0.000000 0.374128 0.108896 16 C 2 S -0.043063 -0.408594 0.000000 0.182199 -0.239360 17 C 2 S -0.126377 -0.758326 0.000000 0.320545 -0.408784 18 C 2 S -1.604012 1.870471 0.000000 -1.994169 4.158252 19 C 2 X 0.000000 0.000000 0.017360 0.000000 0.000000 20 C 2 Y -0.325262 0.012668 0.000000 -0.102132 0.271982 21 C 2 Z -0.028518 0.129444 0.000000 -0.477419 0.440272 22 C 2 X 0.000000 0.000000 -0.066531 0.000000 0.000000 23 C 2 Y -0.632302 0.748993 0.000000 -0.231517 1.754919 24 C 2 Z -0.330151 1.352235 0.000000 -1.281369 1.607546 25 C 2 XX 0.154680 -0.537095 0.000000 0.477781 -0.504834 26 C 2 YY -0.514184 0.339459 0.000000 0.112105 0.089082 27 C 2 ZZ 0.359504 0.197636 0.000000 -0.589886 0.415752 28 C 2 XY 0.000000 0.000000 0.411424 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.581843 0.000000 0.000000 30 C 2 YZ 0.115964 0.101793 0.000000 -0.374128 0.108896 31 C 3 S -0.330034 0.292530 0.000000 -0.137704 -0.239618 32 C 3 S -0.647025 0.514583 0.000000 -0.215297 -0.365125 33 C 3 S 1.277021 -1.910692 0.000000 2.264536 6.021781 34 C 3 X 0.000000 0.000000 -0.050912 0.000000 0.000000 35 C 3 Y -0.105210 0.501145 0.000000 0.221574 -0.377793 36 C 3 Z 0.054272 -0.199683 0.000000 -0.505163 -0.580476 37 C 3 X 0.000000 0.000000 -0.016940 0.000000 0.000000 38 C 3 Y -0.216194 2.530574 0.000000 0.261295 -1.516291 39 C 3 Z -0.895614 -0.327322 0.000000 -1.073113 -2.500687 40 C 3 XX -0.338259 0.473149 0.000000 -0.491884 -0.661904 41 C 3 YY -0.167606 -0.683083 0.000000 0.173752 0.358948 42 C 3 ZZ 0.505865 0.209934 0.000000 0.318132 0.302956 43 C 3 XY 0.000000 0.000000 0.119445 0.000000 0.000000 44 C 3 XZ 0.000000 0.000000 0.574321 0.000000 0.000000 45 C 3 YZ 0.080794 -0.185971 0.000000 -0.021076 -0.001976 46 C 4 S -0.330034 -0.292530 0.000000 -0.137704 0.239618 47 C 4 S -0.647025 -0.514583 0.000000 -0.215297 0.365125 48 C 4 S 1.277021 1.910692 0.000000 2.264536 -6.021781 49 C 4 X 0.000000 0.000000 -0.050912 0.000000 0.000000 50 C 4 Y 0.105210 0.501145 0.000000 -0.221574 -0.377793 51 C 4 Z 0.054272 0.199683 0.000000 -0.505163 0.580476 52 C 4 X 0.000000 0.000000 -0.016940 0.000000 0.000000 53 C 4 Y 0.216194 2.530574 0.000000 -0.261295 -1.516291 54 C 4 Z -0.895614 0.327322 0.000000 -1.073113 2.500687 55 C 4 XX -0.338259 -0.473149 0.000000 -0.491884 0.661904 56 C 4 YY -0.167606 0.683083 0.000000 0.173752 -0.358948 57 C 4 ZZ 0.505865 -0.209934 0.000000 0.318132 -0.302956 58 C 4 XY 0.000000 0.000000 -0.119445 0.000000 0.000000 59 C 4 XZ 0.000000 0.000000 0.574321 0.000000 0.000000 60 C 4 YZ -0.080794 -0.185971 0.000000 0.021076 -0.001976 61 O 5 S -0.301634 0.000000 0.000000 0.298648 0.000000 62 O 5 S -0.594638 0.000000 0.000000 0.640218 0.000000 63 O 5 S 1.886100 0.000000 0.000000 -1.077700 0.000000 64 O 5 X 0.000000 0.000000 -0.104593 0.000000 0.000000 65 O 5 Y 0.000000 0.265418 0.000000 0.000000 0.119493 66 O 5 Z 0.307981 0.000000 0.000000 -0.014286 0.000000 67 O 5 X 0.000000 0.000000 0.199406 0.000000 0.000000 68 O 5 Y 0.000000 -0.389237 0.000000 0.000000 0.341149 69 O 5 Z 0.435496 0.000000 0.000000 -0.222562 0.000000 70 O 5 XX 0.081220 0.000000 0.000000 -0.060298 0.000000 71 O 5 YY 0.128081 0.000000 0.000000 -0.004483 0.000000 72 O 5 ZZ -0.209301 0.000000 0.000000 0.064781 0.000000 73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000 74 O 5 XZ 0.000000 0.000000 0.138935 0.000000 0.000000 75 O 5 YZ 0.000000 0.062440 0.000000 0.000000 0.014294 76 H 6 S 0.151153 0.069724 0.000000 0.127089 -0.051021 77 H 6 S -0.218330 -0.546011 0.000000 -0.278979 -0.641466 78 H 6 X 0.000000 0.000000 0.542608 0.000000 0.000000 79 H 6 Y 0.225436 0.257514 0.000000 0.204961 0.257833 80 H 6 Z 0.222921 0.060981 0.000000 -0.140801 -0.095957 81 H 7 S 0.151153 -0.069724 0.000000 0.127089 0.051021 82 H 7 S -0.218330 0.546011 0.000000 -0.278979 0.641466 83 H 7 X 0.000000 0.000000 0.542608 0.000000 0.000000 84 H 7 Y -0.225436 0.257514 0.000000 -0.204961 0.257833 85 H 7 Z 0.222921 -0.060981 0.000000 -0.140801 0.095957 86 H 8 S -0.075987 0.049768 0.000000 -0.195968 -0.017704 87 H 8 S 0.333795 -0.472868 0.000000 0.258654 0.791416 88 H 8 X 0.000000 0.000000 -0.402265 0.000000 0.000000 89 H 8 Y 0.064172 -0.014080 0.000000 -0.298234 -0.270924 90 H 8 Z -0.322826 0.216984 0.000000 0.035180 -0.261287 91 H 9 S -0.075987 -0.049768 0.000000 -0.195968 0.017704 92 H 9 S 0.333795 0.472868 0.000000 0.258654 -0.791416 93 H 9 X 0.000000 0.000000 -0.402265 0.000000 0.000000 94 H 9 Y -0.064172 -0.014080 0.000000 0.298234 -0.270924 95 H 9 Z -0.322826 -0.216984 0.000000 0.035180 0.261287 76 77 78 79 80 2.3794 2.5107 2.5407 2.6586 2.6719 A A A A A 1 C 1 S 0.154050 0.000000 -0.066059 -0.031924 0.022061 2 C 1 S 0.285474 0.000000 -0.032509 -0.126078 0.112655 3 C 1 S -2.077792 0.000000 2.369924 -3.302934 1.718841 4 C 1 X 0.000000 0.092894 0.000000 0.000000 0.000000 5 C 1 Y 0.351397 0.000000 0.043115 -0.321757 0.603765 6 C 1 Z 0.114473 0.000000 -0.024605 -0.294958 -0.400419 7 C 1 X 0.000000 0.052664 0.000000 0.000000 0.000000 8 C 1 Y 1.456569 0.000000 -1.103147 1.174335 -0.141034 9 C 1 Z -0.534852 0.000000 -0.036402 -1.370330 0.344338 10 C 1 XX 0.153317 0.000000 -0.486014 0.287668 -0.285399 11 C 1 YY -0.008422 0.000000 -0.412280 -0.361977 0.403823 12 C 1 ZZ -0.144896 0.000000 0.898294 0.074308 -0.118425 13 C 1 XY 0.000000 -0.484364 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.438331 0.000000 0.000000 0.000000 15 C 1 YZ -0.107033 0.000000 0.009148 -0.270923 -0.001054 16 C 2 S 0.154050 0.000000 0.066059 0.031924 0.022061 17 C 2 S 0.285474 0.000000 0.032509 0.126078 0.112655 18 C 2 S -2.077792 0.000000 -2.369924 3.302934 1.718841 19 C 2 X 0.000000 -0.092894 0.000000 0.000000 0.000000 20 C 2 Y -0.351397 0.000000 0.043115 -0.321757 -0.603765 21 C 2 Z 0.114473 0.000000 0.024605 0.294958 -0.400419 22 C 2 X 0.000000 -0.052664 0.000000 0.000000 0.000000 23 C 2 Y -1.456569 0.000000 -1.103147 1.174335 0.141034 24 C 2 Z -0.534852 0.000000 0.036402 1.370330 0.344338 25 C 2 XX 0.153317 0.000000 0.486014 -0.287668 -0.285399 26 C 2 YY -0.008422 0.000000 0.412280 0.361977 0.403823 27 C 2 ZZ -0.144896 0.000000 -0.898294 -0.074308 -0.118425 28 C 2 XY 0.000000 -0.484364 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 -0.438331 0.000000 0.000000 0.000000 30 C 2 YZ 0.107033 0.000000 0.009148 -0.270923 0.001054 31 C 3 S -0.114664 0.000000 -0.328392 -0.316833 0.375344 32 C 3 S -0.210674 0.000000 -0.771484 -0.500961 0.790851 33 C 3 S 1.367347 0.000000 -1.945078 6.152182 -0.892310 34 C 3 X 0.000000 -0.152478 0.000000 0.000000 0.000000 35 C 3 Y 0.300503 0.000000 -0.065374 -0.003379 -0.001758 36 C 3 Z -0.023039 0.000000 0.172138 0.309594 0.170424 37 C 3 X 0.000000 -0.092997 0.000000 0.000000 0.000000 38 C 3 Y -0.442556 0.000000 0.697956 -1.597936 0.133004 39 C 3 Z -0.941001 0.000000 0.468524 -2.234493 0.697596 40 C 3 XX -0.083406 0.000000 0.305326 -0.642528 0.072497 41 C 3 YY 0.284648 0.000000 -0.509784 0.255770 -0.452500 42 C 3 ZZ -0.201242 0.000000 0.204457 0.386758 0.380003 43 C 3 XY 0.000000 0.494410 0.000000 0.000000 0.000000 44 C 3 XZ 0.000000 0.779491 0.000000 0.000000 0.000000 45 C 3 YZ 0.053195 0.000000 0.240061 -0.447593 0.142014 46 C 4 S -0.114664 0.000000 0.328392 0.316833 0.375344 47 C 4 S -0.210674 0.000000 0.771484 0.500961 0.790851 48 C 4 S 1.367347 0.000000 1.945078 -6.152182 -0.892310 49 C 4 X 0.000000 0.152478 0.000000 0.000000 0.000000 50 C 4 Y -0.300503 0.000000 -0.065374 -0.003379 0.001758 51 C 4 Z -0.023039 0.000000 -0.172138 -0.309594 0.170424 52 C 4 X 0.000000 0.092997 0.000000 0.000000 0.000000 53 C 4 Y 0.442556 0.000000 0.697956 -1.597936 -0.133004 54 C 4 Z -0.941001 0.000000 -0.468524 2.234493 0.697596 55 C 4 XX -0.083406 0.000000 -0.305326 0.642528 0.072497 56 C 4 YY 0.284648 0.000000 0.509784 -0.255770 -0.452500 57 C 4 ZZ -0.201242 0.000000 -0.204457 -0.386758 0.380003 58 C 4 XY 0.000000 0.494410 0.000000 0.000000 0.000000 59 C 4 XZ 0.000000 -0.779491 0.000000 0.000000 0.000000 60 C 4 YZ -0.053195 0.000000 0.240061 -0.447593 -0.142014 61 O 5 S -0.802479 0.000000 0.000000 0.000000 0.051032 62 O 5 S -1.701897 0.000000 0.000000 0.000000 0.077222 63 O 5 S 3.826389 0.000000 0.000000 0.000000 -0.665636 64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 65 O 5 Y 0.000000 0.000000 0.145238 0.361080 0.000000 66 O 5 Z -0.116214 0.000000 0.000000 0.000000 -0.088111 67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 68 O 5 Y 0.000000 0.000000 -1.492686 -0.222601 0.000000 69 O 5 Z 1.075431 0.000000 0.000000 0.000000 -0.203062 70 O 5 XX 0.216719 0.000000 0.000000 0.000000 -0.135653 71 O 5 YY -0.193927 0.000000 0.000000 0.000000 0.023264 72 O 5 ZZ -0.022792 0.000000 0.000000 0.000000 0.112389 73 O 5 XY 0.000000 0.022500 0.000000 0.000000 0.000000 74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 O 5 YZ 0.000000 0.000000 -0.036011 -0.067316 0.000000 76 H 6 S -0.248282 0.000000 -0.082857 0.195367 -0.697646 77 H 6 S -0.455651 0.000000 0.025598 -0.242738 -0.262641 78 H 6 X 0.000000 0.381893 0.000000 0.000000 0.000000 79 H 6 Y 0.161334 0.000000 0.394226 -0.186221 0.655385 80 H 6 Z -0.244767 0.000000 0.284599 0.541187 -0.536458 81 H 7 S -0.248282 0.000000 0.082857 -0.195367 -0.697646 82 H 7 S -0.455651 0.000000 -0.025598 0.242738 -0.262641 83 H 7 X 0.000000 -0.381893 0.000000 0.000000 0.000000 84 H 7 Y -0.161334 0.000000 0.394226 -0.186221 -0.655385 85 H 7 Z -0.244767 0.000000 -0.284599 -0.541187 -0.536458 86 H 8 S 0.004100 0.000000 0.123421 -0.197290 -0.362660 87 H 8 S 0.244932 0.000000 0.021078 0.394513 -0.277048 88 H 8 X 0.000000 -0.545805 0.000000 0.000000 0.000000 89 H 8 Y -0.132829 0.000000 -0.082778 0.393128 0.523328 90 H 8 Z 0.314223 0.000000 -0.449068 0.222752 0.140744 91 H 9 S 0.004100 0.000000 -0.123421 0.197290 -0.362660 92 H 9 S 0.244932 0.000000 -0.021078 -0.394513 -0.277048 93 H 9 X 0.000000 0.545805 0.000000 0.000000 0.000000 94 H 9 Y 0.132829 0.000000 -0.082778 0.393128 -0.523328 95 H 9 Z 0.314223 0.000000 0.449068 -0.222752 0.140744 81 82 83 84 85 2.8268 2.9419 2.9854 3.0014 3.2422 A A A A A 1 C 1 S 0.160437 0.362910 0.186299 -0.119779 0.000000 2 C 1 S 0.328772 0.721994 0.487238 -0.324259 0.000000 3 C 1 S -0.359006 -0.544316 0.978563 -0.896157 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.080492 5 C 1 Y 0.056575 -0.391765 0.556743 -0.378484 0.000000 6 C 1 Z 0.206212 0.531619 -0.190396 0.000464 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.150025 8 C 1 Y -0.044930 -0.175640 0.107638 -0.197246 0.000000 9 C 1 Z -0.234764 -0.568817 -0.227309 0.100431 0.000000 10 C 1 XX 0.061813 0.084389 -0.449857 0.361121 0.000000 11 C 1 YY -0.299043 -0.484838 0.402841 -0.068961 0.000000 12 C 1 ZZ 0.237230 0.400448 0.047015 -0.292159 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.395682 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.063625 15 C 1 YZ -0.526677 -0.298972 -0.673729 0.915957 0.000000 16 C 2 S 0.160437 -0.362910 -0.186299 -0.119779 0.000000 17 C 2 S 0.328772 -0.721994 -0.487238 -0.324259 0.000000 18 C 2 S -0.359006 0.544316 -0.978563 -0.896157 0.000000 19 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.080492 20 C 2 Y -0.056575 -0.391765 0.556743 0.378484 0.000000 21 C 2 Z 0.206212 -0.531619 0.190396 0.000464 0.000000 22 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.150025 23 C 2 Y 0.044930 -0.175640 0.107638 0.197246 0.000000 24 C 2 Z -0.234764 0.568817 0.227309 0.100431 0.000000 25 C 2 XX 0.061813 -0.084389 0.449857 0.361121 0.000000 26 C 2 YY -0.299043 0.484838 -0.402841 -0.068961 0.000000 27 C 2 ZZ 0.237230 -0.400448 -0.047015 -0.292159 0.000000 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 -0.395682 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.063625 30 C 2 YZ 0.526677 -0.298972 -0.673729 -0.915957 0.000000 31 C 3 S -0.112218 0.090708 0.022881 0.274584 0.000000 32 C 3 S -0.168816 0.157154 0.116679 0.633501 0.000000 33 C 3 S 1.163069 -0.882242 0.792720 0.586545 0.000000 34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000929 35 C 3 Y 0.480876 -0.608960 0.196348 0.232391 0.000000 36 C 3 Z 0.777435 0.194399 0.553100 0.095505 0.000000 37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.045835 38 C 3 Y 0.352560 0.939161 0.006579 0.081140 0.000000 39 C 3 Z 0.126541 -0.274006 0.148141 -0.002289 0.000000 40 C 3 XX -0.315990 0.186239 -0.282273 -0.329223 0.000000 41 C 3 YY 0.449996 0.897873 0.371713 -0.285950 0.000000 42 C 3 ZZ -0.134005 -1.084112 -0.089440 0.615173 0.000000 43 C 3 XY 0.000000 0.000000 0.000000 0.000000 -0.055407 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 -0.107551 45 C 3 YZ 0.446095 0.301270 0.540684 0.454892 0.000000 46 C 4 S -0.112218 -0.090708 -0.022881 0.274584 0.000000 47 C 4 S -0.168816 -0.157154 -0.116679 0.633501 0.000000 48 C 4 S 1.163069 0.882242 -0.792720 0.586545 0.000000 49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000929 50 C 4 Y -0.480876 -0.608960 0.196348 -0.232391 0.000000 51 C 4 Z 0.777435 -0.194399 -0.553100 0.095505 0.000000 52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.045835 53 C 4 Y -0.352560 0.939161 0.006579 -0.081140 0.000000 54 C 4 Z 0.126541 0.274006 -0.148141 -0.002289 0.000000 55 C 4 XX -0.315990 -0.186239 0.282273 -0.329223 0.000000 56 C 4 YY 0.449996 -0.897873 -0.371713 -0.285950 0.000000 57 C 4 ZZ -0.134005 1.084112 0.089440 0.615173 0.000000 58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.055407 59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 -0.107551 60 C 4 YZ -0.446095 0.301270 0.540684 -0.454892 0.000000 61 O 5 S 0.204932 0.000000 0.000000 -0.100602 0.000000 62 O 5 S 0.496127 0.000000 0.000000 -0.252620 0.000000 63 O 5 S -0.124624 0.000000 0.000000 -0.028275 0.000000 64 O 5 X 0.000000 0.000000 0.000000 0.000000 -0.076819 65 O 5 Y 0.000000 0.296304 0.222121 0.000000 0.000000 66 O 5 Z 0.275465 0.000000 0.000000 -0.065050 0.000000 67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.431235 68 O 5 Y 0.000000 -0.579821 -0.342406 0.000000 0.000000 69 O 5 Z 0.017989 0.000000 0.000000 -0.309270 0.000000 70 O 5 XX -0.128458 0.000000 0.000000 0.298857 0.000000 71 O 5 YY 0.148233 0.000000 0.000000 0.117540 0.000000 72 O 5 ZZ -0.019775 0.000000 0.000000 -0.416397 0.000000 73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000 74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 1.026079 75 O 5 YZ 0.000000 -0.019502 -0.096183 0.000000 0.000000 76 H 6 S -0.132416 0.197003 -1.050083 0.880550 0.000000 77 H 6 S 0.006273 0.036862 -0.341457 0.289329 0.000000 78 H 6 X 0.000000 0.000000 0.000000 0.000000 -0.121655 79 H 6 Y 0.247976 -0.025002 0.837949 -0.738613 0.000000 80 H 6 Z 0.217145 0.391016 -0.321451 0.002864 0.000000 81 H 7 S -0.132416 -0.197003 1.050083 0.880550 0.000000 82 H 7 S 0.006273 -0.036862 0.341457 0.289329 0.000000 83 H 7 X 0.000000 0.000000 0.000000 0.000000 -0.121655 84 H 7 Y -0.247976 -0.025002 0.837949 0.738613 0.000000 85 H 7 Z 0.217145 -0.391016 0.321451 0.002864 0.000000 86 H 8 S -0.880445 0.175533 -0.737563 -0.741816 0.000000 87 H 8 S -0.430678 -0.005455 -0.241725 -0.150058 0.000000 88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.056755 89 H 8 Y 0.299325 -0.624166 0.236280 0.536816 0.000000 90 H 8 Z 0.803774 0.236436 0.619782 0.370925 0.000000 91 H 9 S -0.880445 -0.175533 0.737563 -0.741816 0.000000 92 H 9 S -0.430678 0.005455 0.241725 -0.150058 0.000000 93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.056755 94 H 9 Y -0.299325 -0.624166 0.236280 -0.536816 0.000000 95 H 9 Z 0.803774 -0.236436 -0.619782 0.370925 0.000000 86 87 88 89 90 3.2858 3.4838 3.6959 3.7700 3.8342 A A A A A 1 C 1 S 0.000000 -0.174935 0.018035 -0.044572 0.073131 2 C 1 S 0.000000 -0.483924 -0.072705 -0.176634 0.152159 3 C 1 S 0.000000 -1.483400 -2.393642 -1.278110 0.607267 4 C 1 X -0.043801 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 0.210929 -0.198921 0.395641 0.233071 6 C 1 Z 0.000000 0.334842 0.221450 0.264422 -0.025419 7 C 1 X -0.058750 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.356447 0.430679 0.882937 0.109682 9 C 1 Z 0.000000 -0.181970 -0.707926 0.198391 0.251899 10 C 1 XX 0.000000 0.417843 0.428432 0.137821 -0.109551 11 C 1 YY 0.000000 -0.373648 -0.779994 -0.194208 0.630988 12 C 1 ZZ 0.000000 -0.044195 0.351561 0.056387 -0.521437 13 C 1 XY 0.238919 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.306226 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.096576 0.981142 -0.600396 -0.634683 16 C 2 S 0.000000 -0.174935 -0.018035 0.044572 0.073131 17 C 2 S 0.000000 -0.483924 0.072705 0.176634 0.152159 18 C 2 S 0.000000 -1.483400 2.393642 1.278110 0.607267 19 C 2 X 0.043801 0.000000 0.000000 0.000000 0.000000 20 C 2 Y 0.000000 -0.210929 -0.198921 0.395641 -0.233071 21 C 2 Z 0.000000 0.334842 -0.221450 -0.264422 -0.025419 22 C 2 X 0.058750 0.000000 0.000000 0.000000 0.000000 23 C 2 Y 0.000000 -0.356447 0.430679 0.882937 -0.109682 24 C 2 Z 0.000000 -0.181970 0.707926 -0.198391 0.251899 25 C 2 XX 0.000000 0.417843 -0.428432 -0.137821 -0.109551 26 C 2 YY 0.000000 -0.373648 0.779994 0.194208 0.630988 27 C 2 ZZ 0.000000 -0.044195 -0.351561 -0.056387 -0.521437 28 C 2 XY 0.238919 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ -0.306226 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 -0.096576 0.981142 -0.600396 0.634683 31 C 3 S 0.000000 0.016034 0.038477 -0.126729 0.024265 32 C 3 S 0.000000 0.059176 0.222716 -0.226030 0.006070 33 C 3 S 0.000000 0.781399 3.616533 1.563757 -0.679105 34 C 3 X -0.018534 0.000000 0.000000 0.000000 0.000000 35 C 3 Y 0.000000 0.037155 0.243954 -0.069551 0.050676 36 C 3 Z 0.000000 -0.082427 0.235203 0.146832 -0.214570 37 C 3 X -0.002418 0.000000 0.000000 0.000000 0.000000 38 C 3 Y 0.000000 0.072158 -0.337785 -0.828544 -0.096294 39 C 3 Z 0.000000 -0.284728 -0.831602 -0.524615 0.112996 40 C 3 XX 0.000000 -0.094687 -0.618522 -0.094892 0.176537 41 C 3 YY 0.000000 -0.029538 -0.093039 0.210726 0.151079 42 C 3 ZZ 0.000000 0.124225 0.711561 -0.115834 -0.327616 43 C 3 XY -0.174055 0.000000 0.000000 0.000000 0.000000 44 C 3 XZ 0.068378 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ 0.000000 0.073526 1.675593 -0.116905 -0.413038 46 C 4 S 0.000000 0.016034 -0.038477 0.126729 0.024265 47 C 4 S 0.000000 0.059176 -0.222716 0.226030 0.006070 48 C 4 S 0.000000 0.781399 -3.616533 -1.563757 -0.679105 49 C 4 X 0.018534 0.000000 0.000000 0.000000 0.000000 50 C 4 Y 0.000000 -0.037155 0.243954 -0.069551 -0.050676 51 C 4 Z 0.000000 -0.082427 -0.235203 -0.146832 -0.214570 52 C 4 X 0.002418 0.000000 0.000000 0.000000 0.000000 53 C 4 Y 0.000000 -0.072158 -0.337785 -0.828544 0.096294 54 C 4 Z 0.000000 -0.284728 0.831602 0.524615 0.112996 55 C 4 XX 0.000000 -0.094687 0.618522 0.094892 0.176537 56 C 4 YY 0.000000 -0.029538 0.093039 -0.210726 0.151079 57 C 4 ZZ 0.000000 0.124225 -0.711561 0.115834 -0.327616 58 C 4 XY -0.174055 0.000000 0.000000 0.000000 0.000000 59 C 4 XZ -0.068378 0.000000 0.000000 0.000000 0.000000 60 C 4 YZ 0.000000 -0.073526 1.675593 -0.116905 0.413038 61 O 5 S 0.000000 -0.499103 0.000000 0.000000 -0.021599 62 O 5 S 0.000000 -0.983502 0.000000 0.000000 -0.022581 63 O 5 S 0.000000 2.476583 0.000000 0.000000 0.371419 64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 65 O 5 Y 0.000000 0.000000 -0.139390 0.073222 0.000000 66 O 5 Z 0.000000 -0.035955 0.000000 0.000000 0.048880 67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 68 O 5 Y 0.000000 0.000000 -0.176352 1.404503 0.000000 69 O 5 Z 0.000000 1.003621 0.000000 0.000000 -0.241952 70 O 5 XX 0.000000 -0.990338 0.000000 0.000000 -0.092091 71 O 5 YY 0.000000 0.526246 0.000000 0.000000 0.962434 72 O 5 ZZ 0.000000 0.464091 0.000000 0.000000 -0.870343 73 O 5 XY 1.045287 0.000000 0.000000 0.000000 0.000000 74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 O 5 YZ 0.000000 0.000000 0.066503 1.199128 0.000000 76 H 6 S 0.000000 0.453190 1.037406 -0.203125 -0.671009 77 H 6 S 0.000000 0.081329 -0.009406 -0.160318 -0.061103 78 H 6 X -0.000639 0.000000 0.000000 0.000000 0.000000 79 H 6 Y 0.000000 -0.335352 -0.590719 0.152630 0.278796 80 H 6 Z 0.000000 0.151304 0.294541 0.054136 -0.328889 81 H 7 S 0.000000 0.453190 -1.037406 0.203125 -0.671009 82 H 7 S 0.000000 0.081329 0.009406 0.160318 -0.061103 83 H 7 X 0.000639 0.000000 0.000000 0.000000 0.000000 84 H 7 Y 0.000000 0.335352 -0.590719 0.152630 -0.278796 85 H 7 Z 0.000000 0.151304 -0.294541 -0.054136 -0.328889 86 H 8 S 0.000000 -0.143003 -1.564147 0.070952 0.441066 87 H 8 S 0.000000 -0.005811 -0.038269 0.175403 0.052563 88 H 8 X 0.036924 0.000000 0.000000 0.000000 0.000000 89 H 8 Y 0.000000 0.042537 0.565895 -0.011001 -0.244631 90 H 8 Z 0.000000 0.066873 0.775710 0.036434 -0.142859 91 H 9 S 0.000000 -0.143003 1.564147 -0.070952 0.441066 92 H 9 S 0.000000 -0.005811 0.038269 -0.175403 0.052563 93 H 9 X -0.036924 0.000000 0.000000 0.000000 0.000000 94 H 9 Y 0.000000 -0.042537 0.565895 -0.011001 0.244631 95 H 9 Z 0.000000 0.066873 -0.775710 -0.036434 -0.142859 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.02 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 91.58% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00383 1.87008 2 C 1 S 0.66648 0.48718 3 C 1 S 0.41734 0.27517 4 C 1 X 0.58416 0.53787 5 C 1 Y 0.64565 0.57813 6 C 1 Z 0.71600 0.63672 7 C 1 X 0.42909 0.45882 8 C 1 Y 0.11040 0.28892 9 C 1 Z 0.11321 0.27701 10 C 1 XX 0.02407 0.08567 11 C 1 YY 0.01519 0.19554 12 C 1 ZZ 0.01260 0.19611 13 C 1 XY 0.02391 0.02527 14 C 1 XZ 0.05187 0.05254 15 C 1 YZ 0.00000 0.10461 16 C 2 S 2.00383 1.87008 17 C 2 S 0.66648 0.48718 18 C 2 S 0.41734 0.27517 19 C 2 X 0.58416 0.53787 20 C 2 Y 0.64565 0.57813 21 C 2 Z 0.71600 0.63672 22 C 2 X 0.42909 0.45882 23 C 2 Y 0.11040 0.28892 24 C 2 Z 0.11321 0.27701 25 C 2 XX 0.02407 0.08567 26 C 2 YY 0.01519 0.19554 27 C 2 ZZ 0.01260 0.19611 28 C 2 XY 0.02391 0.02527 29 C 2 XZ 0.05187 0.05254 30 C 2 YZ 0.00000 0.10461 31 C 3 S 2.00441 1.86708 32 C 3 S 0.65026 0.47503 33 C 3 S 0.47592 0.27509 34 C 3 X 0.57546 0.51976 35 C 3 Y 0.71726 0.63445 36 C 3 Z 0.73800 0.65144 37 C 3 X 0.47596 0.48569 38 C 3 Y 0.20045 0.32003 39 C 3 Z 0.17562 0.33157 40 C 3 XX 0.01854 0.08501 41 C 3 YY 0.01047 0.17831 42 C 3 ZZ 0.01194 0.19537 43 C 3 XY 0.01257 0.02820 44 C 3 XZ 0.02368 0.02296 45 C 3 YZ 0.00000 0.06818 46 C 4 S 2.00441 1.86708 47 C 4 S 0.65026 0.47503 48 C 4 S 0.47592 0.27509 49 C 4 X 0.57546 0.51976 50 C 4 Y 0.71726 0.63445 51 C 4 Z 0.73800 0.65144 52 C 4 X 0.47596 0.48569 53 C 4 Y 0.20045 0.32003 54 C 4 Z 0.17562 0.33157 55 C 4 XX 0.01854 0.08501 56 C 4 YY 0.01047 0.17831 57 C 4 ZZ 0.01194 0.19537 58 C 4 XY 0.01257 0.02820 59 C 4 XZ 0.02368 0.02296 60 C 4 YZ 0.00000 0.06818 61 O 5 S 2.00277 1.90396 62 O 5 S 0.83628 0.60317 63 O 5 S 0.91692 0.44769 64 O 5 X 1.01527 0.96942 65 O 5 Y 0.80501 0.73040 66 O 5 Z 1.00911 0.95879 67 O 5 X 0.69942 0.67592 68 O 5 Y 0.41388 0.46515 69 O 5 Z 0.61597 0.62524 70 O 5 XX 0.00297 0.17182 71 O 5 YY 0.00270 0.18638 72 O 5 ZZ 0.00413 0.17854 73 O 5 XY 0.00266 0.00833 74 O 5 XZ 0.01053 0.00247 75 O 5 YZ 0.00000 0.01526 76 H 6 S 0.75575 0.59311 77 H 6 S 0.16543 0.24312 78 H 6 X 0.00692 0.02074 79 H 6 Y 0.01955 0.03744 80 H 6 Z 0.00737 0.01755 81 H 7 S 0.75575 0.59311 82 H 7 S 0.16543 0.24312 83 H 7 X 0.00692 0.02074 84 H 7 Y 0.01955 0.03744 85 H 7 Z 0.00737 0.01755 86 H 8 S 0.75503 0.58623 87 H 8 S 0.18341 0.24694 88 H 8 X 0.00664 0.02007 89 H 8 Y 0.01091 0.02488 90 H 8 Z 0.01584 0.03083 91 H 9 S 0.75503 0.58623 92 H 9 S 0.18341 0.24694 93 H 9 X 0.00664 0.02007 94 H 9 Y 0.01091 0.02488 95 H 9 Z 0.01584 0.03083 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.6782893 2 -0.1742653 4.6782893 3 0.6173349 -0.0829972 4.7794243 4 -0.0829972 0.6173349 0.4820254 4.7794243 5 0.3666514 0.3666514 -0.0678261 -0.0678261 7.7671938 6 0.4337988 0.0014912 -0.0367774 0.0046799 -0.0165331 7 0.0014912 0.4337988 0.0046799 -0.0367774 -0.0165331 8 -0.0335471 0.0070427 0.4285451 -0.0338699 0.0029228 9 0.0070427 -0.0335471 -0.0338699 0.4285451 0.0029228 6 7 8 9 6 0.5707470 7 -0.0002884 0.5707470 8 -0.0020269 -0.0000732 0.6064199 9 -0.0000732 -0.0020269 -0.0035806 0.6064199 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.813799 0.186201 6.069656 -0.069656 2 C 5.813799 0.186201 6.069656 -0.069656 3 C 6.090539 -0.090539 6.138164 -0.138164 4 C 6.090539 -0.090539 6.138164 -0.138164 5 O 8.337624 -0.337624 7.942536 0.057464 6 H 0.955018 0.044982 0.911964 0.088036 7 H 0.955018 0.044982 0.911964 0.088036 8 H 0.971833 0.028167 0.908949 0.091051 9 H 0.971833 0.028167 0.908949 0.091051 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.09 2.60 0.13 0.00 0.00 0.00 0.00 5.81 2 C 3.09 2.60 0.13 0.00 0.00 0.00 0.00 5.81 3 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09 4 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09 5 O 3.76 4.56 0.02 0.00 0.00 0.00 0.00 8.34 6 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96 8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.184 0.063 1 3 1.357 1.703 1 5 1.362 1.085 1 6 1.074 1.001 2 4 1.357 1.703 2 5 1.362 1.085 2 7 1.074 1.001 3 4 1.432 1.247 3 8 1.074 0.991 4 9 1.074 0.991 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.844 3.844 -0.000 2 C 3.844 3.844 0.000 3 C 3.952 3.952 -0.000 4 C 3.952 3.952 -0.000 5 O 2.260 2.260 0.000 6 H 1.002 1.002 0.000 7 H 1.002 1.002 -0.000 8 H 0.994 0.994 -0.000 9 H 0.994 0.994 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.000200 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.758214 0.758214 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 90.97% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CR-CC(Q) TOTAL NUMBER OF MOS = 90 NUMBER OF OCCUPIED MOS = 18 NUMBER OF FROZEN CORE MOS = 5 NUMBER OF FROZEN VIRTUAL MOS = 0 MAXIMUM CC ITERATIONS = 30 MAXIMUM DIIS ITERATIONS = 5 CONVERGENCE CRITERION FOR CC = 7 AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 5 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 90 TOTAL NUMBER OF MOLECULAR ORBITALS = 90 TOTAL NUMBER OF ATOMIC ORBITALS = 95 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... EVALUATING THE FROZEN CORE ENERGY... ----- FROZEN CORE ENERGY = -266.3012331276 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 40000000 # OF WORDS NEEDED = 36927317 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1738380 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 3.16 TOTAL CPU TIME = 5.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.9 SECONDS, CPU UTILIZATION IS 95.46% ----------------------- COUPLED-CLUSTER PROGRAM ----------------------- ------------------------------------------------------- P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL ------------------------------------------------------- ***************************************************************** THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER OPTIONS: CCTYP = LCCD, CCD, CCSD, CCSD(T) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002). CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). CCTYP = EOM-CCSD, CR-EOM P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). CCTYP = CR-CCL P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105-1 - 224105-10 (2005). CCTYP = CR-EOML P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH, J. R. GOUR, AND M. WLOCH, INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004). IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). ***************************************************************** THE FOLLOWING CALCULATIONS WILL BE PERFORMED: CCSD CCSD[T] CCSD(T) R-CCSD[T] R-CCSD(T) CR-CCSD[T] CR-CCSD(T) THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q) THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS. CONVERGENCE THRESHOLD: 1.0E-07 MAXIMUM NUMBER OF ITERATIONS: 30 MEMORY TO BE USED IN CC INTEGRAL SORTING IS 27277104 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 5255472 WORDS. 1738380 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 1222 [IJ|KL] TYPE, 22938 [AJ|KL] TYPE, 63721 [AB|IJ] TYPE, 115497 [IA|BJ] TYPE, 640523 [AB|CI] TYPE, 894479 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 0.87 TOTAL CPU TIME = 6.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.8 SECONDS, CPU UTILIZATION IS 95.90% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 8924762 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.7106064973 CONV.: 9.8969E-03 ITER: 2 CCSD CORR. ENERGY: -0.7256460090 CONV.: -8.3953E-03 ITER: 3 CCSD CORR. ENERGY: -0.7274274114 CONV.: -2.7242E-03 ITER: 4 CCSD CORR. ENERGY: -0.7287263831 CONV.: -2.0680E-02 ITER: 5 CCSD CORR. ENERGY: -0.7287682624 CONV.: -2.0539E-02 ITER: 6 CCSD CORR. ENERGY: -0.7295952186 CONV.: -1.8193E-02 ITER: 7 CCSD CORR. ENERGY: -0.7320624654 CONV.: -9.9772E-03 ITER: 8 CCSD CORR. ENERGY: -0.7344007307 CONV.: -2.2596E-03 ITER: 9 CCSD CORR. ENERGY: -0.7349390902 CONV.: -1.9330E-04 ITER: 10 CCSD CORR. ENERGY: -0.7349697948 CONV.: -6.6302E-05 ITER: 11 CCSD CORR. ENERGY: -0.7349697378 CONV.: -2.8461E-05 ITER: 12 CCSD CORR. ENERGY: -0.7349737111 CONV.: 1.4598E-05 ITER: 13 CCSD CORR. ENERGY: -0.7349724748 CONV.: -3.7827E-06 ITER: 14 CCSD CORR. ENERGY: -0.7349725775 CONV.: -1.4838E-06 ITER: 15 CCSD CORR. ENERGY: -0.7349726073 CONV.: -6.7179E-07 ITER: 16 CCSD CORR. ENERGY: -0.7349726380 CONV.: -2.8093E-07 ITER: 17 CCSD CORR. ENERGY: -0.7349726573 CONV.: -1.0142E-07 ITER: 18 CCSD CORR. ENERGY: -0.7349726572 CONV.: -7.0109E-08 ITER: 19 CCSD CORR. ENERGY: -0.7349726589 CONV.: -7.0109E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.7074503598 CCSD CORRELATION ENERGY: -0.7349726589 T1 DIAGNOSTIC = 0.01344521 NORM OF THE T1 VECTOR= 0.06855739 NORM OF THE T2 VECTOR= 0.47006635 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS -0.031112 FOR I= 12 -> A= 19 T1 AMPLITUDE IS -0.031078 FOR I= 17 -> A= 19 T1 AMPLITUDE IS 0.023379 FOR I= 18 -> A= 34 T1 AMPLITUDE IS -0.013899 FOR I= 18 -> A= 23 T1 AMPLITUDE IS 0.013389 FOR I= 18 -> A= 51 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.086770 FOR I,J= 18 18 -> A,B= 19 19 T2 AMPLITUDE IS -0.053077 FOR I,J= 18 18 -> A,B= 23 23 T2 AMPLITUDE IS 0.052113 FOR I,J= 17 18 -> A,B= 19 23 T2 AMPLITUDE IS -0.050141 FOR I,J= 17 17 -> A,B= 23 23 T2 AMPLITUDE IS -0.048187 FOR I,J= 17 17 -> A,B= 19 19 PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. ....... DONE WITH CC AMPLITUDE ITERATIONS ....... STEP CPU TIME = 31.46 TOTAL CPU TIME = 38.0 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 38.6 SECONDS, CPU UTILIZATION IS 98.40% MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 7510968 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 6102504 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 10954728 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 6260688 WORDS. THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 6418872 WORDS. MEMORY USAGE BY WDEX: 6102504 NEEDED, 39999915 AVAILABLE MEMORY USAGE BY INTQUAT2: 7854696 NEEDED, 39999915 AVAILABLE MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 7510032 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 6259752 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 6417936 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 7510032 WORDS. MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 2126376 WORDS. MEMORY USAGE BY RANK1: 3001536 NEEDED, 39999915 AVAILABLE MEMORY USAGE BY T2HPT2: 7884864 NEEDED, 39999915 AVAILABLE MEMORY USAGE BY T2PPT2: 7008768 NEEDED, 39999915 AVAILABLE MEMORY USAGE BY T2HHT3: 4469041 NEEDED, 39999915 AVAILABLE MEMORY USAGE BY T2WWT3: 8854696 NEEDED, 39999915 AVAILABLE MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.11389248 WORDS SUMMARY OF RESULTS REFERENCE ENERGY: -228.6433125825 MBPT(2) ENERGY: -229.3507629423 CORR.E= -0.7074503598 CCSD ENERGY: -229.3782852414 CORR.E= -0.7349726589 CCSD[T] ENERGY: -229.4086105533 CORR.E= -0.7652979707 CCSD(T) ENERGY: -229.4073470629 CORR.E= -0.7640344803 R-CCSD[T] ENERGY: -229.4019528090 CORR.E= -0.7586402265 R-CCSD(T) ENERGY: -229.4009408311 CORR.E= -0.7576282485 CR-CCSD[T] ENERGY: -229.3995940322 CORR.E= -0.7562814496 CR-CCSD(T) ENERGY: -229.3986918231 CORR.E= -0.7553792406 R-CCSD[T] DENOMINATOR 1.2813024266 R-CCSD(T) DENOMINATOR 1.2827660575 CCSD(TQ),B ENERGY: -229.4077927640 CORR.E= -0.7644801815 R1-CCSD(TQ),A ENERGY: -229.4007307328 CORR.E= -0.7574181502 R1-CCSD(TQ),B ENERGY: -229.4007277896 CORR.E= -0.7574152071 R2-CCSD(TQ),A ENERGY: -229.4012711927 CORR.E= -0.7579586102 R2-CCSD(TQ),B ENERGY: -229.4011607715 CORR.E= -0.7578481889 CR-CCSD(TQ),A ENERGY: -229.4013521348 CORR.E= -0.7580395522 CR-CCSD(TQ),B ENERGY: -229.4012648895 CORR.E= -0.7579523069 CCSD(TQ),A DENOMINATOR 1.3126856487 CCSD(TQ),B DENOMINATOR 1.3148026852 THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -229.4012648895 ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... STEP CPU TIME = 526.24 TOTAL CPU TIME = 564.2 ( 9.4 MIN) TOTAL WALL CLOCK TIME= 565.7 SECONDS, CPU UTILIZATION IS 99.74% 36927317 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:04:53 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 535.869 + 28.399 = 564.268 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node compute-1-7.local were: -rw-rw-r-- 1 scemama scemama 140266 Jul 26 15:55 /state/partition1/1174822/furan.dat -rw-rw-r-- 1 scemama scemama 995 Jul 26 15:55 /state/partition1/1174822/furan.F05 -rw-rw-r-- 1 scemama scemama 63185616 Jul 26 15:55 /state/partition1/1174822/furan.F08 -rw-rw-r-- 1 scemama scemama 20911104 Jul 26 15:55 /state/partition1/1174822/furan.F09 -rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:04 /state/partition1/1174822/furan.F10 -rw-rw-r-- 1 scemama scemama 459680 Jul 26 16:01 /state/partition1/1174822/furan.F41 -rw-rw-r-- 1 scemama scemama 41472 Jul 26 16:01 /state/partition1/1174822/furan.F42 -rw-rw-r-- 1 scemama scemama 2368963584 Jul 26 16:04 /state/partition1/1174822/furan.F43 -rw-rw-r-- 1 scemama scemama 113836800 Jul 26 16:01 /state/partition1/1174822/furan.F61 -rw-rw-r-- 1 scemama scemama 4015616 Jul 26 15:56 /state/partition1/1174822/furan.F70 -rw-rw-r-- 1 scemama scemama 70162560 Jul 26 15:56 /state/partition1/1174822/furan.F71 -rw-rw-r-- 1 scemama scemama 633028608 Jul 26 15:55 /state/partition1/1174822/furan.F72 -rw-rw-r-- 1 scemama scemama 29952 Jul 26 15:56 /state/partition1/1174822/furan.F73 -rw-rw-r-- 1 scemama scemama 49061376 Jul 26 15:56 /state/partition1/1174822/furan.F74 -rw-rw-r-- 1 scemama scemama 2639609856 Jul 26 15:56 /state/partition1/1174822/furan.F75 -rw-rw-r-- 1 scemama scemama 5061888 Jul 26 15:56 /state/partition1/1174822/furan.F76 -rw-rw-r-- 1 scemama scemama 155271168 Jul 26 15:56 /state/partition1/1174822/furan.F77 -rw-rw-r-- 1 scemama scemama 56070144 Jul 26 16:01 /state/partition1/1174822/furan.F79 -rw-rw-r-- 1 scemama scemama 685464 Jul 26 15:56 /state/partition1/1174822/furan.F85 -rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:01 /state/partition1/1174822/furan.F86