Grand Master is running on host ubuntu rank # 1 is running on host ubuntu rank # 2 is running on host ubuntu rank # 3 is running on host ubuntu rank # 4 is running on host ubuntu rank # 5 is running on host ubuntu ****************************************************** * Firefly version 8.2.0, build number 10203 * * Compiled on Monday, 19-09-2016, 15:30:23 * *Code development and Intel/AMD specific optimization* * Copyright (c) 1994, 2016 by Alex A. Granovsky, * * Firefly Project, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * Firefly Project homepage: * * http://classic.chem.msu.su/gran/firefly/index.html * * e-mail: * * gran@classic.chem.msu.su * *This program is not a free software and is provided * *exclusively to its registered users under the terms * * of Firefly package license agreement * * Unauthorized use of Firefly is strongly prohibited * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** ****************************************************** * PARTIALLY BASED ON US GAMESS VERSION 6 JUN 1999, * * US GAMESS VERSIONS 6 SEP 2001 AND 12 DEC 2003 * * 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) * ****************************************************** Core i7 / Linux Firefly version running under Linux. Running on Intel CPU: Brand ID 0, Family 6, Model 44, Stepping 2 CPU Brand String : Intel(R) Xeon(R) CPU W3670 @ 3.20GHz CPU Features : x87 FPU, CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, SSE4.2, HTT, MWAIT, EM64T Data cache size : L1 32 KB, L2 256 KB, L3 12288 KB max # of cores/package : 16 max # of threads/package : 32 max cache sharing level : 32 actual # of cores/package : 6 actual # of threads/package : 12 actual # of threads/core : 2 Operating System successfully passed SSE support test. PARALLEL VERSION (OpenMPI) RUNNING USING 6 PROCESSES (RANKS) WARNING! THIS VERSION OF FIREFLY IS PROBABLY OUTDATED! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! EXECUTION OF FIREFLY BEGUN 10:51:49 12-AUG-2021 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $BASIS GBASIS=TZV NDFUNC=1 NPFUNC=1 $END INPUT CARD> $CONTRL SCFTYP=ROHF RUNTYP=HESSIAN MAXIT=200 MULT=2 ICHARG=1 $END INPUT CARD> $FORCE VIBSIZ=0.10000 VIBANL=.TRUE. $END INPUT CARD> $SMP call64=.t. $END INPUT CARD> $P2P P2P=.T. DLB=.T. $END INPUT CARD> $SCF DIRSCF=.t. $END INPUT CARD> $DATA INPUT CARD>Title INPUT CARD>C1 INPUT CARD>C 6.0 -4.1815130004 1.9798936078 0.0000000000 INPUT CARD>O 8.0 -2.9648626211 1.6791471676 0.0000000000 INPUT CARD>O 8.0 -4.5063579177 3.1776377955 0.0000000000 INPUT CARD>H 1.0 -4.8717285466 1.1436168867 0.0000000000 INPUT CARD>H 1.0 -5.4424679143 3.3707545425 0.0000000000 INPUT CARD> $END 20000000 WORDS OF MEMORY AVAILABLE This job is executing on 1 unique host(s) Minimum number of processes per host is: 6 Maximum number of processes per host is: 6 On master's host, detected 12 CPU core(s) in aggregate Warning: HTT is enabled, bitmask of physically unique cores is 0x00000FC0 SMT aware parts of program will use 2 threads. Creating thread pool to serve up to 128 threads. Activating Call64 option. Using 64-bit DGEMM by default. Loading P2P interface library... loaded successfully (version 2.4). Initializing global P2P interface... topology done. BASIS OPTIONS ------------- GBASIS=TZV IGAUSS= 0 POLAR=HONDO7 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 1 DIFFS= F 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 -7.9019143608 3.7414566763 0.0000000000 O 8.0 -5.6027783535 3.1731282711 0.0000000000 O 8.0 -8.5157822877 6.0048651594 0.0000000000 H 1.0 -9.2062327106 2.1611227083 0.0000000000 H 1.0 -10.2847738046 6.3698029215 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C O O H 1 C 0.0000000 1.2532703 * 1.2410138 * 1.0843229 * 2 O 1.2532703 * 0.0000000 2.1498097 * 1.9806389 * 3 O 1.2410138 * 2.1498097 * 0.0000000 2.0665761 * 4 H 1.0843229 * 1.9806389 * 2.0665761 * 0.0000000 5 H 1.8773656 * 3.0000106 0.9558222 * 2.2991054 * H 1 C 1.8773656 * 2 O 3.0000106 3 O 0.9558222 * 4 H 2.2991054 * 5 H 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS C 1 S 1 9471.000000 0.530969 ( 0.000776) 1 S 2 1398.000000 1.013191 ( 0.006218) 1 S 3 307.500000 1.757155 ( 0.033575) 1 S 4 84.540000 2.668159 ( 0.134278) 1 S 5 26.910000 3.314939 ( 0.393668) 1 S 6 9.409000 2.083539 ( 0.544169) 2 S 7 9.409000 0.949841 ( 0.248075) 2 S 8 3.500000 1.427698 ( 0.782844) 3 S 9 1.068000 0.748753 ( 1.000000) 4 S 10 0.400200 0.358606 ( 1.000000) 5 S 11 0.135100 0.158819 ( 1.000000) 6 P 12 25.370000 1.322498 ( 0.016295) 6 P 13 5.776000 1.303140 ( 0.102098) 6 P 14 1.787000 1.001995 ( 0.340228) 6 P 15 0.657700 0.564191 ( 0.668269) 7 P 16 0.248000 0.249462 ( 1.000000) 8 P 17 0.091060 0.071302 ( 1.000000) 9 D 18 0.720000 0.926278 ( 1.000000) O 10 S 19 18050.000000 0.840163 ( 0.000757) 10 S 20 2660.000000 1.601303 ( 0.006066) 10 S 21 585.700000 2.781646 ( 0.032782) 10 S 22 160.900000 4.269726 ( 0.132609) 10 S 23 51.160000 5.410311 ( 0.396839) 10 S 24 17.900000 3.365171 ( 0.542572) 11 S 25 17.900000 1.628030 ( 0.262490) 11 S 26 6.639000 2.269241 ( 0.769828) 12 S 27 2.077000 1.233069 ( 1.000000) 13 S 28 0.773600 0.587892 ( 1.000000) 14 S 29 0.255800 0.256351 ( 1.000000) 15 P 30 49.830000 3.086979 ( 0.016358) 15 P 31 11.490000 3.209947 ( 0.106453) 15 P 32 3.609000 2.476707 ( 0.349302) 15 P 33 1.321000 1.326645 ( 0.657183) 16 P 34 0.482100 0.572613 ( 1.000000) 17 P 35 0.165100 0.150011 ( 1.000000) 18 D 36 1.280000 2.535286 ( 1.000000) O 19 S 37 18050.000000 0.840163 ( 0.000757) 19 S 38 2660.000000 1.601303 ( 0.006066) 19 S 39 585.700000 2.781646 ( 0.032782) 19 S 40 160.900000 4.269726 ( 0.132609) 19 S 41 51.160000 5.410311 ( 0.396839) 19 S 42 17.900000 3.365171 ( 0.542572) 20 S 43 17.900000 1.628030 ( 0.262490) 20 S 44 6.639000 2.269241 ( 0.769828) 21 S 45 2.077000 1.233069 ( 1.000000) 22 S 46 0.773600 0.587892 ( 1.000000) 23 S 47 0.255800 0.256351 ( 1.000000) 24 P 48 49.830000 3.086979 ( 0.016358) 24 P 49 11.490000 3.209947 ( 0.106453) 24 P 50 3.609000 2.476707 ( 0.349302) 24 P 51 1.321000 1.326645 ( 0.657183) 25 P 52 0.482100 0.572613 ( 1.000000) 26 P 53 0.165100 0.150011 ( 1.000000) 27 D 54 1.280000 2.535286 ( 1.000000) H 28 S 55 33.640000 0.252601 ( 0.025374) 28 S 56 5.058000 0.455952 ( 0.189684) 28 S 57 1.147000 0.673739 ( 0.852933) 29 S 58 0.321100 0.304012 ( 1.000000) 30 S 59 0.101300 0.127973 ( 1.000000) 31 P 60 1.000000 1.425411 ( 1.000000) H 32 S 61 33.640000 0.252601 ( 0.025374) 32 S 62 5.058000 0.455952 ( 0.189684) 32 S 63 1.147000 0.673739 ( 0.852933) 33 S 64 0.321100 0.304012 ( 1.000000) 34 S 65 0.101300 0.127973 ( 1.000000) 35 P 66 1.000000 1.425411 ( 1.000000) TOTAL NUMBER OF SHELLS = 35 TOTAL NUMBER OF BASIS FUNCTIONS = 72 NUMBER OF ELECTRONS = 23 CHARGE OF MOLECULE = 1 STATE MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 12 NUMBER OF OCCUPIED ORBITALS (BETA ) = 11 TOTAL NUMBER OF ATOMS = 5 THE NUCLEAR REPULSION ENERGY IS 71.3642601032 $CONTRL OPTIONS --------------- SCFTYP=ROHF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 2 ICHARG= 1 MAXIT = 200 NPRINT= 7 IREST = 0 COORD =UNIQUE ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= 0 FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 20000000 TIMLIM= 172800.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=NXTVAL CBASE = EC971000 FBASE = 100010C0 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =ORIGIN 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 SOSCF IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP IREST = 0 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 72 ..... DONE SETTING UP THE RUN ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.04 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 39.25%, TOTAL = 137.37% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=ANALYTIC NVIB = 1 VIBSIZ= 0.10000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = F NWORD = 0 MXCPIT = 50 CPTOL =0.10E-04 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 135.90% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 0.0E+00 TOLE = 0.0E+00 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 37198 WORDS. LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 4.64373530E+00 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 12 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS). 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 11 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS). 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A ...... END OF INITIAL ORBITAL SELECTION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 166.89%, TOTAL = 139.13% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. SCHWARZ INEQUALITY OVERHEAD: 2608 INTEGRALS, CPU TIME= 0.00 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 136.99% -------------------- ROHF SCF CALCULATION -------------------- NUCLEAR ENERGY = 71.3642601032 MAXIT =200 NPUNCH= 2 MULT= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T DENSITY CONV= 2.00E-05 ROHF CANONICALIZATION PARAMETERS C-C O-O V-V ALPHA -0.5000 0.5000 1.5000 BETA 1.5000 0.5000 -0.5000 SOSCF WILL OPTIMIZE 731 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01 MEMORY REQUIRED FOR UHF/ROHF STEP= 92678 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T SCHWARZ INEQUALITY OVERHEAD: 2608 INTEGRALS, CPU TIME= 0.00 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 -187.542527234 -187.542527234 0.789509409 0.000000000 4020784 36838 ---------------START SECOND ORDER SCF--------------- SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 0.340348 2 1 -188.271610483 -0.729083249 0.193119636 0.192087407 4034429 37770 3 2 -188.454814661 -0.183204178 0.059422219 0.033564296 3999448 40878 4 3 -188.472965660 -0.018150999 0.017449903 0.009707910 3955113 44331 5 4 -188.474555819 -0.001590160 0.009189377 0.004354102 3905062 48142 6 5 -188.474847953 -0.000292133 0.003089256 0.000869378 3852293 52515 7 6 -188.474881435 -0.000033482 0.001472377 0.000411805 3807143 56515 8 7 -188.474889972 -0.000008537 0.000803555 0.000202371 3753383 61584 9 8 -188.474891391 -0.000001419 0.000327907 0.000083110 3720476 63989 10 9 -188.474891596 -0.000000205 0.000092043 0.000035620 3680621 67605 11 10 -188.474891614 -0.000000018 0.000025718 0.000007277 3598906 74768 12 11 -188.474891616 -0.000000002 0.000010023 0.000002493 3478662 84071 13 12 -188.474891616 0.000000000 0.000004295 0.000000870 3285601 96174 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.64 SECONDS ( 0.05 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.06, LAST ITERATION= 0.04 TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -188.4748916161 AFTER 13 ITERATIONS -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.9437 -20.9396 -11.7329 -1.8114 -1.6197 A A A A A 1 C 1 S 0.000044 -0.000018 0.575920 0.063283 -0.044433 2 C 1 S -0.000110 0.000138 0.455439 0.102572 -0.072538 3 C 1 S -0.000500 0.000485 0.040538 -0.097520 0.057625 4 C 1 S 0.001728 -0.001720 0.017834 -0.113131 0.117397 5 C 1 S 0.000502 -0.000180 -0.001730 -0.056230 0.053289 6 C 1 X 0.000067 0.000056 0.000917 0.002650 0.165819 7 C 1 Y -0.000018 -0.000184 0.001008 -0.112412 -0.092317 8 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 X 0.000506 0.000381 -0.000274 0.005183 0.053854 10 C 1 Y -0.000087 -0.000493 -0.000325 -0.026411 -0.027591 11 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 1 X 0.000552 -0.000483 0.000348 0.011207 -0.011136 13 C 1 Y 0.000006 -0.000876 0.000358 0.008826 0.000563 14 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 XX -0.000301 0.000394 -0.006317 -0.026567 0.047243 16 C 1 YY -0.000366 0.000284 -0.006317 -0.048313 -0.005275 17 C 1 ZZ -0.000391 0.000357 -0.007058 -0.011674 0.004223 18 C 1 XY -0.000025 0.000136 -0.000330 0.013374 -0.005219 19 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 2 S 0.549648 -0.001245 -0.000155 0.028835 -0.103425 22 O 2 S 0.479289 -0.001108 -0.000228 0.049018 -0.177636 23 O 2 S 0.033287 0.000461 0.001310 0.005006 -0.018628 24 O 2 S 0.037626 -0.001204 -0.002224 -0.177859 0.654231 25 O 2 S -0.004224 0.000137 0.000122 -0.056111 0.215028 26 O 2 X -0.001948 0.000004 -0.000590 0.046972 -0.128115 27 O 2 Y 0.000523 0.000016 0.000165 -0.018076 0.030490 28 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 29 O 2 X 0.001137 0.000014 -0.000070 0.034527 -0.091426 30 O 2 Y -0.000315 -0.000104 0.000111 -0.013467 0.021833 31 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 2 X -0.000071 0.000181 -0.000002 -0.000072 0.000322 33 O 2 Y 0.000024 0.000255 -0.000067 0.000066 0.001445 34 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 35 O 2 XX -0.011602 0.000280 0.000852 0.004469 -0.024213 36 O 2 YY -0.011837 0.000278 0.000604 0.013303 -0.051392 37 O 2 ZZ -0.011522 0.000313 0.000668 0.014111 -0.050217 38 O 2 XY -0.000087 0.000020 -0.000116 0.005833 -0.007332 39 O 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 40 O 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 41 O 3 S -0.001249 -0.549317 -0.000166 0.107225 0.044542 42 O 3 S -0.001095 -0.478642 -0.000254 0.183072 0.076941 43 O 3 S 0.000100 -0.033408 0.001747 -0.000071 -0.004534 44 O 3 S -0.000444 -0.039831 -0.003111 -0.615940 -0.250713 45 O 3 S -0.000039 0.003757 0.000305 -0.242177 -0.121309 46 O 3 X 0.000034 0.000972 0.000133 0.013184 0.046488 47 O 3 Y -0.000020 0.001617 -0.000594 0.084122 0.001290 48 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 49 O 3 X -0.000002 -0.000806 0.000044 0.012482 0.037132 50 O 3 Y 0.000065 -0.001085 -0.000050 0.065101 0.003638 51 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 O 3 X -0.000136 0.000516 -0.000053 -0.003113 -0.002964 53 O 3 Y -0.000118 -0.000019 -0.000076 -0.001825 0.003306 54 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 55 O 3 XX 0.000119 0.011922 0.000820 0.032165 0.009442 56 O 3 YY 0.000134 0.011894 0.001072 0.020111 0.011769 57 O 3 ZZ 0.000106 0.011874 0.000898 0.042316 0.015751 58 O 3 XY 0.000006 -0.000041 -0.000080 0.006677 -0.002287 59 O 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 60 O 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 H 4 S 0.000014 -0.000010 0.000503 -0.015508 0.018280 62 H 4 S 0.000016 0.000032 0.000225 -0.015897 0.023238 63 H 4 S 0.000229 -0.000735 0.000549 0.016173 -0.010710 64 H 4 X -0.000023 -0.000057 0.000313 -0.001650 0.005204 65 H 4 Y 0.000035 0.000018 0.000420 -0.004026 0.002102 66 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 67 H 5 S -0.000016 -0.000213 0.000032 -0.066068 -0.043842 68 H 5 S -0.000034 -0.000282 -0.000078 -0.045395 -0.034981 69 H 5 S 0.000135 0.000136 0.000059 0.005947 -0.007488 70 H 5 X 0.000004 -0.000119 -0.000018 -0.015263 -0.008827 71 H 5 Y -0.000018 0.000128 0.000009 0.005396 0.001976 72 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 -1.1852 -1.1019 -0.9864 -0.9651 -0.8772 A A A A A 1 C 1 S 0.070870 -0.042242 0.016103 0.000000 0.001531 2 C 1 S 0.118566 -0.070200 0.026994 0.000000 0.003863 3 C 1 S -0.047724 0.012917 0.013033 0.000000 -0.026314 4 C 1 S -0.334636 0.225411 -0.144825 0.000000 0.030240 5 C 1 S -0.106069 0.070684 -0.038830 0.000000 0.084135 6 C 1 X 0.097946 -0.157844 -0.231085 0.000000 -0.171348 7 C 1 Y -0.100693 -0.262565 0.143515 0.000000 -0.168660 8 C 1 Z 0.000000 0.000000 0.000000 0.243833 0.000000 9 C 1 X 0.052826 -0.118097 -0.161689 0.000000 -0.067747 10 C 1 Y -0.039034 -0.155662 0.068409 0.000000 -0.098247 11 C 1 Z 0.000000 0.000000 0.000000 0.184225 0.000000 12 C 1 X 0.016542 -0.019899 0.023698 0.000000 0.018851 13 C 1 Y 0.020577 -0.015570 -0.002408 0.000000 -0.006462 14 C 1 Z 0.000000 0.000000 0.000000 0.010865 0.000000 15 C 1 XX 0.011026 0.009226 -0.013523 0.000000 -0.037034 16 C 1 YY -0.032161 -0.014504 0.027471 0.000000 0.010516 17 C 1 ZZ 0.010035 -0.008988 0.014501 0.000000 -0.005842 18 C 1 XY -0.004212 0.000239 -0.008381 0.000000 0.041263 19 C 1 XZ 0.000000 0.000000 0.000000 0.016556 0.000000 20 C 1 YZ 0.000000 0.000000 0.000000 0.026465 0.000000 21 O 2 S -0.047637 0.015006 -0.053172 0.000000 -0.009056 22 O 2 S -0.083615 0.025874 -0.095103 0.000000 -0.016498 23 O 2 S -0.006460 0.011038 0.014097 0.000000 0.003625 24 O 2 S 0.314329 -0.120962 0.310972 0.000000 0.053505 25 O 2 S 0.158360 -0.026876 0.318125 0.000000 0.036722 26 O 2 X 0.067628 -0.045200 0.347621 0.000000 0.198781 27 O 2 Y -0.025080 -0.037088 -0.090919 0.000000 -0.088997 28 O 2 Z 0.000000 0.000000 0.000000 0.264650 0.000000 29 O 2 X 0.043790 -0.032961 0.228933 0.000000 0.151194 30 O 2 Y -0.017402 -0.021585 -0.058147 0.000000 -0.070747 31 O 2 Z 0.000000 0.000000 0.000000 0.212922 0.000000 32 O 2 X 0.014180 -0.011324 0.052877 0.000000 0.051338 33 O 2 Y -0.007555 0.007967 -0.020728 0.000000 -0.011037 34 O 2 Z 0.000000 0.000000 0.000000 0.066149 0.000000 35 O 2 XX -0.024973 0.015159 -0.037504 0.000000 -0.011545 36 O 2 YY -0.020426 0.005667 -0.004817 0.000000 0.001057 37 O 2 ZZ -0.018562 0.010274 -0.003980 0.000000 0.002772 38 O 2 XY 0.004247 0.007429 0.007533 0.000000 0.012571 39 O 2 XZ 0.000000 0.000000 0.000000 -0.020804 0.000000 40 O 2 YZ 0.000000 0.000000 0.000000 0.005396 0.000000 41 O 3 S -0.029579 0.020800 0.015909 0.000000 -0.027188 42 O 3 S -0.052219 0.035667 0.028758 0.000000 -0.048199 43 O 3 S 0.004371 0.021363 -0.012486 0.000000 -0.011480 44 O 3 S 0.176208 -0.180486 -0.078397 0.000000 0.203211 45 O 3 S 0.144757 -0.054204 -0.109105 0.000000 0.167097 46 O 3 X -0.199659 -0.263058 -0.084996 0.000000 0.284257 47 O 3 Y 0.269481 0.018097 -0.229417 0.000000 0.242444 48 O 3 Z 0.000000 0.000000 0.000000 0.338730 0.000000 49 O 3 X -0.144698 -0.196543 -0.070703 0.000000 0.229713 50 O 3 Y 0.183454 0.007409 -0.168807 0.000000 0.189556 51 O 3 Z 0.000000 0.000000 0.000000 0.279675 0.000000 52 O 3 X -0.027957 -0.035239 -0.024761 0.000000 0.096852 53 O 3 Y 0.030626 -0.026293 -0.061037 0.000000 0.093367 54 O 3 Z 0.000000 0.000000 0.000000 0.114733 0.000000 55 O 3 XX 0.013604 0.026723 -0.006704 0.000000 -0.023374 56 O 3 YY -0.034572 0.011417 0.014695 0.000000 -0.023621 57 O 3 ZZ -0.007055 0.014344 -0.006519 0.000000 -0.005639 58 O 3 XY 0.001613 0.014224 0.010514 0.000000 -0.007110 59 O 3 XZ 0.000000 0.000000 0.000000 -0.003406 0.000000 60 O 3 YZ 0.000000 0.000000 0.000000 -0.023229 0.000000 61 H 4 S -0.057808 0.140715 -0.001956 0.000000 0.111679 62 H 4 S -0.074756 0.161430 -0.020552 0.000000 0.180564 63 H 4 S 0.022742 0.008886 0.017983 0.000000 0.050028 64 H 4 X -0.003638 0.015083 -0.003462 0.000000 0.006093 65 H 4 Y -0.008395 0.016624 0.001382 0.000000 0.011084 66 H 4 Z 0.000000 0.000000 0.000000 0.004177 0.000000 67 H 5 S 0.124427 0.085065 -0.004691 0.000000 -0.076936 68 H 5 S 0.136475 0.109725 -0.002440 0.000000 -0.117345 69 H 5 S 0.011190 0.012282 0.005345 0.000000 0.004094 70 H 5 X 0.023021 0.013784 -0.003319 0.000000 -0.008788 71 H 5 Y 0.000080 -0.008510 -0.009012 0.000000 0.016955 72 H 5 Z 0.000000 0.000000 0.000000 0.013551 0.000000 11 12 13 14 15 -0.8195 -0.5774 -0.1619 -0.0931 -0.0370 A A A A A 1 C 1 S 0.000000 0.004716 0.000000 0.015147 -0.040058 2 C 1 S 0.000000 0.007790 0.000000 0.028863 -0.071426 3 C 1 S 0.000000 0.013852 0.000000 -0.224489 0.367238 4 C 1 S 0.000000 -0.059313 0.000000 0.440620 -0.638066 5 C 1 S 0.000000 -0.070735 0.000000 -1.229341 1.919431 6 C 1 X 0.000000 0.029691 0.000000 0.077733 -0.119258 7 C 1 Y 0.000000 0.026637 0.000000 0.121824 -0.086650 8 C 1 Z -0.024518 0.000000 -0.410839 0.000000 0.000000 9 C 1 X 0.000000 0.024141 0.000000 0.077196 -0.132428 10 C 1 Y 0.000000 -0.036537 0.000000 0.079626 -0.101425 11 C 1 Z -0.025588 0.000000 -0.482138 0.000000 0.000000 12 C 1 X 0.000000 0.024122 0.000000 0.117768 -0.449447 13 C 1 Y 0.000000 0.013377 0.000000 0.053458 -0.094982 14 C 1 Z -0.000316 0.000000 -0.580882 0.000000 0.000000 15 C 1 XX 0.000000 -0.009600 0.000000 -0.099273 0.163072 16 C 1 YY 0.000000 0.024755 0.000000 -0.089491 0.139640 17 C 1 ZZ 0.000000 0.006714 0.000000 -0.099894 0.183497 18 C 1 XY 0.000000 -0.041184 0.000000 0.025757 -0.003122 19 C 1 XZ -0.047948 0.000000 0.016072 0.000000 0.000000 20 C 1 YZ 0.040228 0.000000 0.018176 0.000000 0.000000 21 O 2 S 0.000000 -0.000050 0.000000 0.004440 0.001247 22 O 2 S 0.000000 -0.000019 0.000000 0.004881 0.002936 23 O 2 S 0.000000 -0.001405 0.000000 0.090567 -0.021678 24 O 2 S 0.000000 0.003935 0.000000 -0.233467 0.044639 25 O 2 S 0.000000 -0.007433 0.000000 0.085439 -0.076798 26 O 2 X 0.000000 -0.153741 0.000000 -0.011732 0.041050 27 O 2 Y 0.000000 -0.530467 0.000000 -0.051639 -0.040987 28 O 2 Z -0.408614 0.000000 0.230234 0.000000 0.000000 29 O 2 X 0.000000 -0.118528 0.000000 -0.009796 0.028427 30 O 2 Y 0.000000 -0.422944 0.000000 -0.046594 -0.047922 31 O 2 Z -0.335928 0.000000 0.183996 0.000000 0.000000 32 O 2 X 0.000000 -0.044575 0.000000 -0.019866 0.145074 33 O 2 Y 0.000000 -0.142115 0.000000 -0.029618 -0.008095 34 O 2 Z -0.163154 0.000000 0.335104 0.000000 0.000000 35 O 2 XX 0.000000 0.009603 0.000000 0.043023 -0.007899 36 O 2 YY 0.000000 -0.010312 0.000000 0.050220 -0.016357 37 O 2 ZZ 0.000000 -0.001093 0.000000 0.046213 -0.007593 38 O 2 XY 0.000000 0.019664 0.000000 -0.004915 0.002583 39 O 2 XZ 0.021143 0.000000 0.012458 0.000000 0.000000 40 O 2 YZ -0.004496 0.000000 -0.000772 0.000000 0.000000 41 O 3 S 0.000000 -0.009495 0.000000 0.027103 0.022536 42 O 3 S 0.000000 -0.016793 0.000000 0.058710 0.059690 43 O 3 S 0.000000 -0.001707 0.000000 -0.284384 -0.529458 44 O 3 S 0.000000 0.061287 0.000000 0.434799 1.007822 45 O 3 S 0.000000 0.096893 0.000000 -0.572597 -0.853950 46 O 3 X 0.000000 0.029927 0.000000 0.127019 0.076101 47 O 3 Y 0.000000 -0.056062 0.000000 -0.034551 0.052982 48 O 3 Z 0.325364 0.000000 0.220287 0.000000 0.000000 49 O 3 X 0.000000 0.031627 0.000000 0.070348 0.050488 50 O 3 Y 0.000000 -0.055583 0.000000 0.034326 0.052555 51 O 3 Z 0.276992 0.000000 0.177000 0.000000 0.000000 52 O 3 X 0.000000 -0.011508 0.000000 0.417422 0.165268 53 O 3 Y 0.000000 -0.029755 0.000000 -0.356172 0.135509 54 O 3 Z 0.155858 0.000000 0.372826 0.000000 0.000000 55 O 3 XX 0.000000 -0.007584 0.000000 -0.119465 -0.251643 56 O 3 YY 0.000000 -0.002619 0.000000 -0.134903 -0.248156 57 O 3 ZZ 0.000000 -0.004442 0.000000 -0.131352 -0.248494 58 O 3 XY 0.000000 -0.001690 0.000000 -0.008677 -0.000849 59 O 3 XZ -0.006404 0.000000 -0.008479 0.000000 0.000000 60 O 3 YZ -0.014253 0.000000 0.013504 0.000000 0.000000 61 H 4 S 0.000000 -0.044216 0.000000 0.009047 -0.048343 62 H 4 S 0.000000 -0.102011 0.000000 -0.087326 0.022378 63 H 4 S 0.000000 -0.001295 0.000000 0.961055 -2.015030 64 H 4 X 0.000000 -0.003709 0.000000 -0.019076 0.008052 65 H 4 Y 0.000000 -0.002481 0.000000 -0.012121 0.022337 66 H 4 Z -0.000305 0.000000 -0.025301 0.000000 0.000000 67 H 5 S 0.000000 -0.012894 0.000000 0.053699 0.014243 68 H 5 S 0.000000 -0.036187 0.000000 0.100143 -0.019814 69 H 5 S 0.000000 -0.004184 0.000000 1.401180 0.707394 70 H 5 X 0.000000 -0.001734 0.000000 -0.029134 -0.017494 71 H 5 Y 0.000000 -0.000989 0.000000 0.004845 0.010199 72 H 5 Z 0.014263 0.000000 0.013168 0.000000 0.000000 16 17 18 19 20 0.0124 0.0469 0.0556 0.1686 0.2320 A A A A A 1 C 1 S 0.014955 0.000000 -0.010385 -0.008718 -0.002729 2 C 1 S 0.024580 0.000000 -0.019111 -0.022132 -0.006813 3 C 1 S -0.072037 0.000000 -0.109154 1.672432 0.296835 4 C 1 S 0.107507 0.000000 0.390843 -4.281553 -0.726828 5 C 1 S -0.879528 0.000000 -0.204366 5.164209 0.176422 6 C 1 X -0.049070 0.000000 0.034198 0.039084 0.241956 7 C 1 Y 0.020638 0.000000 -0.022265 0.017037 -0.086997 8 C 1 Z 0.000000 -0.271776 0.000000 0.000000 0.000000 9 C 1 X -0.119092 0.000000 0.037395 0.453121 0.967289 10 C 1 Y 0.032565 0.000000 0.036537 0.259415 -0.735118 11 C 1 Z 0.000000 -0.745070 0.000000 0.000000 0.000000 12 C 1 X -1.880515 0.000000 -0.421572 -1.611562 -0.438421 13 C 1 Y -0.067026 0.000000 -2.949999 -1.318064 0.278320 14 C 1 Z 0.000000 1.463504 0.000000 0.000000 0.000000 15 C 1 XX 0.005405 0.000000 -0.085600 0.787256 0.129786 16 C 1 YY -0.051815 0.000000 -0.010387 0.761621 0.150582 17 C 1 ZZ -0.057591 0.000000 -0.075371 0.843097 0.136792 18 C 1 XY -0.007940 0.000000 -0.003387 0.000522 0.034439 19 C 1 XZ 0.000000 -0.012398 0.000000 0.000000 0.000000 20 C 1 YZ 0.000000 -0.014202 0.000000 0.000000 0.000000 21 O 2 S -0.037670 0.000000 0.001592 0.012759 0.026231 22 O 2 S -0.108404 0.000000 0.001804 0.032422 0.043050 23 O 2 S 1.090977 0.000000 0.030810 -0.234294 0.147257 24 O 2 S -2.121085 0.000000 -0.081849 0.457391 -0.491945 25 O 2 S 1.767971 0.000000 0.056747 -0.798930 -0.603663 26 O 2 X -0.050346 0.000000 0.071676 0.085583 0.063838 27 O 2 Y -0.009367 0.000000 0.111225 0.063433 -0.108778 28 O 2 Z 0.000000 -0.001638 0.000000 0.000000 0.000000 29 O 2 X -0.079104 0.000000 0.058680 0.107913 0.056509 30 O 2 Y -0.024304 0.000000 0.065079 0.069025 -0.171431 31 O 2 Z 0.000000 0.041932 0.000000 0.000000 0.000000 32 O 2 X -0.232597 0.000000 0.042250 0.637307 1.008781 33 O 2 Y 0.168122 0.000000 0.363338 -0.158853 0.084606 34 O 2 Z 0.000000 -0.154182 0.000000 0.000000 0.000000 35 O 2 XX 0.517057 0.000000 0.021552 -0.114887 0.100407 36 O 2 YY 0.521706 0.000000 0.016517 -0.113581 0.072652 37 O 2 ZZ 0.505625 0.000000 0.009701 -0.092014 0.080978 38 O 2 XY 0.000196 0.000000 -0.002728 -0.007188 -0.003432 39 O 2 XZ 0.000000 0.012441 0.000000 0.000000 0.000000 40 O 2 YZ 0.000000 -0.004006 0.000000 0.000000 0.000000 41 O 3 S -0.012411 0.000000 -0.013939 0.006389 -0.004160 42 O 3 S -0.024147 0.000000 -0.054104 0.011372 -0.018634 43 O 3 S 0.048767 0.000000 0.790242 0.009347 0.273288 44 O 3 S -0.022155 0.000000 -1.637413 -0.045474 -0.582995 45 O 3 S 0.213876 0.000000 1.135529 -0.354400 0.601479 46 O 3 X 0.064502 0.000000 0.096120 0.017239 0.088200 47 O 3 Y 0.033153 0.000000 -0.046052 0.151629 -0.011841 48 O 3 Z 0.000000 -0.013129 0.000000 0.000000 0.000000 49 O 3 X 0.047453 0.000000 0.015502 -0.030927 0.239106 50 O 3 Y 0.020935 0.000000 -0.027935 0.219515 -0.003449 51 O 3 Z 0.000000 0.012983 0.000000 0.000000 0.000000 52 O 3 X 0.422985 0.000000 0.760712 -0.074672 0.240446 53 O 3 Y -0.024611 0.000000 -0.273908 0.310457 -1.202290 54 O 3 Z 0.000000 -0.104412 0.000000 0.000000 0.000000 55 O 3 XX 0.013096 0.000000 0.384655 0.005884 0.147108 56 O 3 YY 0.025389 0.000000 0.382067 -0.005376 0.107152 57 O 3 ZZ 0.018115 0.000000 0.369683 0.020900 0.126399 58 O 3 XY 0.003782 0.000000 -0.013434 0.001113 -0.015408 59 O 3 XZ 0.000000 -0.005027 0.000000 0.000000 0.000000 60 O 3 YZ 0.000000 0.012962 0.000000 0.000000 0.000000 61 H 4 S 0.026647 0.000000 0.014336 -0.052030 0.038248 62 H 4 S 0.182032 0.000000 0.289706 -0.760588 0.384773 63 H 4 S -0.728962 0.000000 -2.570777 -2.190690 -0.346943 64 H 4 X -0.008694 0.000000 0.021045 -0.004373 -0.001504 65 H 4 Y 0.012754 0.000000 0.000203 0.009418 0.000928 66 H 4 Z 0.000000 0.004348 0.000000 0.000000 0.000000 67 H 5 S -0.038253 0.000000 0.023353 -0.024803 0.079999 68 H 5 S 0.069155 0.000000 0.193700 -0.174890 0.783654 69 H 5 S -0.354522 0.000000 1.648534 -0.509451 -0.407385 70 H 5 X 0.001768 0.000000 -0.010830 -0.012513 0.013322 71 H 5 Y -0.005581 0.000000 0.010951 0.007122 -0.007009 72 H 5 Z 0.000000 0.011676 0.000000 0.000000 0.000000 21 22 23 24 25 0.2746 0.2869 0.3333 0.3531 0.3700 A A A A A 1 C 1 S -0.053685 0.032732 0.000000 0.073318 0.003096 2 C 1 S -0.088055 0.047088 0.000000 0.113169 0.004103 3 C 1 S -1.224916 1.813056 0.000000 1.838720 0.217101 4 C 1 S 3.582872 -4.991627 0.000000 -5.260033 -0.547319 5 C 1 S 1.867086 1.662838 0.000000 2.791866 0.720023 6 C 1 X 0.159455 0.006294 0.000000 0.017396 0.325337 7 C 1 Y 0.278471 0.089819 0.000000 0.137167 -0.176744 8 C 1 Z 0.000000 0.000000 -0.031594 0.000000 0.000000 9 C 1 X 0.498828 -0.336457 0.000000 0.247214 1.377686 10 C 1 Y 1.358245 0.393699 0.000000 0.770653 -0.695723 11 C 1 Z 0.000000 0.000000 -0.005079 0.000000 0.000000 12 C 1 X -0.646702 -0.144893 0.000000 0.028560 -0.579366 13 C 1 Y 0.261225 -0.275955 0.000000 0.268450 1.187423 14 C 1 Z 0.000000 0.000000 0.163996 0.000000 0.000000 15 C 1 XX -0.585426 0.838944 0.000000 0.887975 0.068771 16 C 1 YY -0.607563 0.869109 0.000000 0.862302 0.123044 17 C 1 ZZ -0.575721 0.873950 0.000000 0.829246 0.121370 18 C 1 XY 0.027892 0.030905 0.000000 -0.001930 -0.020742 19 C 1 XZ 0.000000 0.000000 -0.018536 0.000000 0.000000 20 C 1 YZ 0.000000 0.000000 0.019231 0.000000 0.000000 21 O 2 S 0.012234 -0.006759 0.000000 -0.012807 0.014075 22 O 2 S 0.023342 -0.031974 0.000000 -0.000555 0.017059 23 O 2 S -0.024627 0.481196 0.000000 -0.588632 0.207355 24 O 2 S -0.024505 -1.024310 0.000000 1.405642 -0.524741 25 O 2 S -0.398217 0.718702 0.000000 -0.547749 -0.641034 26 O 2 X 0.084704 0.097916 0.000000 -0.196183 0.236425 27 O 2 Y -0.098830 -0.066857 0.000000 0.091537 0.061359 28 O 2 Z 0.000000 0.000000 -0.149105 0.000000 0.000000 29 O 2 X 0.118801 0.250909 0.000000 -0.378083 0.595848 30 O 2 Y -0.126507 -0.111114 0.000000 0.274317 0.089972 31 O 2 Z 0.000000 0.000000 -0.429993 0.000000 0.000000 32 O 2 X 0.530886 -1.395011 0.000000 0.364549 -0.021715 33 O 2 Y -0.334264 0.339881 0.000000 -0.966697 -0.583864 34 O 2 Z 0.000000 0.000000 0.915797 0.000000 0.000000 35 O 2 XX 0.005126 0.190393 0.000000 -0.305677 0.111919 36 O 2 YY -0.014473 0.244781 0.000000 -0.269754 0.092497 37 O 2 ZZ -0.008115 0.234395 0.000000 -0.285704 0.105290 38 O 2 XY -0.033845 0.006698 0.000000 -0.017723 0.005697 39 O 2 XZ 0.000000 0.000000 0.015991 0.000000 0.000000 40 O 2 YZ 0.000000 0.000000 -0.011729 0.000000 0.000000 41 O 3 S 0.039597 0.019360 0.000000 -0.008042 -0.022212 42 O 3 S 0.081164 0.034760 0.000000 -0.009703 -0.011221 43 O 3 S -0.231197 0.009890 0.000000 -0.127104 -0.740578 44 O 3 S 0.288725 -0.121553 0.000000 0.357653 1.756595 45 O 3 S -1.701958 -0.651784 0.000000 -0.510884 0.098829 46 O 3 X -0.025670 0.056355 0.000000 -0.002728 -0.110252 47 O 3 Y 0.073044 -0.029365 0.000000 -0.051203 -0.208509 48 O 3 Z 0.000000 0.000000 0.202438 0.000000 0.000000 49 O 3 X 0.069496 0.197977 0.000000 -0.048473 -0.249381 50 O 3 Y 0.083486 -0.067183 0.000000 0.012174 -0.503799 51 O 3 Z 0.000000 0.000000 0.573408 0.000000 0.000000 52 O 3 X -0.652918 0.131726 0.000000 -0.325117 -0.374457 53 O 3 Y 1.750029 0.191835 0.000000 -0.032914 0.331040 54 O 3 Z 0.000000 0.000000 -1.224209 0.000000 0.000000 55 O 3 XX -0.099666 0.027428 0.000000 -0.060466 -0.361167 56 O 3 YY -0.072810 -0.004355 0.000000 -0.080722 -0.372139 57 O 3 ZZ -0.103028 0.013008 0.000000 -0.051917 -0.352809 58 O 3 XY -0.029228 -0.007509 0.000000 0.010216 -0.007990 59 O 3 XZ 0.000000 0.000000 0.004925 0.000000 0.000000 60 O 3 YZ 0.000000 0.000000 -0.015925 0.000000 0.000000 61 H 4 S 0.028603 0.039426 0.000000 0.096066 0.022062 62 H 4 S 0.643183 0.386586 0.000000 1.474752 0.326614 63 H 4 S -0.274117 -1.021162 0.000000 -1.571704 0.131655 64 H 4 X 0.009224 0.014508 0.000000 -0.000803 0.044407 65 H 4 Y 0.019965 -0.011592 0.000000 0.029358 -0.027680 66 H 4 Z 0.000000 0.000000 0.001948 0.000000 0.000000 67 H 5 S 0.074853 0.083333 0.000000 -0.027214 -0.016295 68 H 5 S 0.584001 0.954029 0.000000 -0.407617 -0.854587 69 H 5 S -1.515996 -0.623443 0.000000 0.050396 -0.217145 70 H 5 X 0.031421 0.016550 0.000000 -0.010162 -0.020805 71 H 5 Y 0.018368 -0.006328 0.000000 -0.004456 0.013021 72 H 5 Z 0.000000 0.000000 -0.015310 0.000000 0.000000 26 27 28 29 30 0.3805 0.4260 0.4875 0.5081 0.9150 A A A A A 1 C 1 S 0.000000 0.032295 -0.038779 -0.023100 0.001085 2 C 1 S 0.000000 0.045033 -0.063058 -0.031748 0.008896 3 C 1 S 0.000000 1.378999 -0.381828 -0.825265 -0.209659 4 C 1 S 0.000000 -3.807618 1.249809 2.391106 0.560620 5 C 1 S 0.000000 4.317349 -2.299630 -3.527051 1.544356 6 C 1 X 0.000000 0.067782 0.115845 -0.034679 0.206648 7 C 1 Y 0.000000 0.135056 0.207688 0.061188 -0.143898 8 C 1 Z 0.127710 0.000000 0.000000 0.000000 0.000000 9 C 1 X 0.000000 0.371505 0.030461 0.826729 0.516305 10 C 1 Y 0.000000 0.037171 0.547993 0.232705 -0.149290 11 C 1 Z -0.154515 0.000000 0.000000 0.000000 0.000000 12 C 1 X 0.000000 -0.844159 0.174165 2.590842 0.989513 13 C 1 Y 0.000000 -2.450462 -0.692857 2.494593 -1.050140 14 C 1 Z -1.169990 0.000000 0.000000 0.000000 0.000000 15 C 1 XX 0.000000 0.642137 -0.185947 -0.363347 -0.012191 16 C 1 YY 0.000000 0.624237 -0.199134 -0.416996 -0.135813 17 C 1 ZZ 0.000000 0.657646 -0.128172 -0.342301 -0.084342 18 C 1 XY 0.000000 -0.011973 0.048656 -0.021748 -0.020577 19 C 1 XZ 0.011056 0.000000 0.000000 0.000000 0.000000 20 C 1 YZ 0.010488 0.000000 0.000000 0.000000 0.000000 21 O 2 S 0.000000 -0.003985 0.016595 -0.009290 -0.094340 22 O 2 S 0.000000 0.009821 0.014518 -0.007122 0.049531 23 O 2 S 0.000000 -0.458581 0.417976 -0.299418 -5.998079 24 O 2 S 0.000000 1.066297 -1.071161 0.762040 14.245966 25 O 2 S 0.000000 -0.862455 0.487501 -0.731673 -5.661340 26 O 2 X 0.000000 -0.080505 0.110308 0.059037 0.051958 27 O 2 Y 0.000000 -0.168940 -0.149029 0.006815 -0.060175 28 O 2 Z -0.214735 0.000000 0.000000 0.000000 0.000000 29 O 2 X 0.000000 -0.126518 0.179365 0.408295 0.227476 30 O 2 Y 0.000000 -0.539648 -0.157692 -0.057527 -0.095604 31 O 2 Z -0.573277 0.000000 0.000000 0.000000 0.000000 32 O 2 X 0.000000 0.693744 -0.447097 -1.024116 0.996971 33 O 2 Y 0.000000 1.828871 -0.022593 -0.232763 -0.025938 34 O 2 Z 1.473841 0.000000 0.000000 0.000000 0.000000 35 O 2 XX 0.000000 -0.222525 0.198672 -0.164054 -2.883725 36 O 2 YY 0.000000 -0.235861 0.218814 -0.158516 -2.935089 37 O 2 ZZ 0.000000 -0.211428 0.203586 -0.132422 -2.952729 38 O 2 XY 0.000000 0.026230 -0.036388 0.003788 -0.021424 39 O 2 XZ 0.012732 0.000000 0.000000 0.000000 0.000000 40 O 2 YZ 0.006637 0.000000 0.000000 0.000000 0.000000 41 O 3 S 0.000000 -0.017146 0.001572 -0.003502 0.024592 42 O 3 S 0.000000 -0.005873 0.000176 -0.022157 -0.021211 43 O 3 S 0.000000 -0.664584 0.056062 0.396835 1.795129 44 O 3 S 0.000000 1.569730 -0.154126 -0.892910 -4.209843 45 O 3 S 0.000000 0.024566 0.148904 0.918862 1.432395 46 O 3 X 0.000000 -0.075571 -0.289503 0.093186 0.018643 47 O 3 Y 0.000000 -0.035303 0.225288 0.126064 -0.024591 48 O 3 Z -0.173299 0.000000 0.000000 0.000000 0.000000 49 O 3 X 0.000000 -0.126806 -0.716016 0.385852 -0.152747 50 O 3 Y 0.000000 -0.214910 0.595306 0.341202 0.032737 51 O 3 Z -0.473504 0.000000 0.000000 0.000000 0.000000 52 O 3 X 0.000000 -0.652447 1.340455 -3.300552 0.379362 53 O 3 Y 0.000000 1.018591 -1.290389 -0.764590 -0.488602 54 O 3 Z 1.238918 0.000000 0.000000 0.000000 0.000000 55 O 3 XX 0.000000 -0.332441 0.043065 0.171060 0.881829 56 O 3 YY 0.000000 -0.318049 0.013688 0.187904 0.841531 57 O 3 ZZ 0.000000 -0.330184 0.021108 0.201414 0.903744 58 O 3 XY 0.000000 -0.011070 -0.013066 -0.032874 0.023362 59 O 3 XZ 0.011505 0.000000 0.000000 0.000000 0.000000 60 O 3 YZ 0.008812 0.000000 0.000000 0.000000 0.000000 61 H 4 S 0.000000 0.035862 0.024877 -0.005113 0.023854 62 H 4 S 0.000000 0.207692 0.673806 0.736773 -0.086009 63 H 4 S 0.000000 -2.858590 -0.417974 3.290815 -0.399978 64 H 4 X 0.000000 -0.015606 -0.007505 0.014626 -0.011159 65 H 4 Y 0.000000 -0.009381 0.012800 0.042863 -0.015149 66 H 4 Z -0.010684 0.000000 0.000000 0.000000 0.000000 67 H 5 S 0.000000 -0.038354 -0.043994 0.008450 0.007112 68 H 5 S 0.000000 -0.950393 -0.521673 -1.574378 -0.024685 69 H 5 S 0.000000 0.477307 1.860013 -0.552741 0.679893 70 H 5 X 0.000000 -0.007751 -0.009693 -0.013977 -0.044048 71 H 5 Y 0.000000 0.029642 0.027268 0.053403 -0.019167 72 H 5 Z -0.008510 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 0.9519 1.0532 1.0862 1.1122 1.2667 A A A A A 1 C 1 S -0.002727 -0.003891 0.000000 -0.028588 0.000000 2 C 1 S 0.006452 -0.007656 0.000000 -0.070212 0.000000 3 C 1 S -0.191608 0.051483 0.000000 1.694965 0.000000 4 C 1 S 0.760749 0.005072 0.000000 -3.537317 0.000000 5 C 1 S 3.032161 -0.079518 0.000000 -2.017499 0.000000 6 C 1 X -0.137689 0.963374 0.000000 0.564947 0.000000 7 C 1 Y 0.280133 -0.538043 0.000000 0.954152 0.000000 8 C 1 Z 0.000000 0.000000 -1.189609 0.000000 0.437247 9 C 1 X 0.190023 -2.803543 0.000000 -1.542755 0.000000 10 C 1 Y 0.165170 1.838091 0.000000 -2.826128 0.000000 11 C 1 Z 0.000000 0.000000 1.683134 0.000000 -0.712885 12 C 1 X 0.010786 0.777262 0.000000 0.504430 0.000000 13 C 1 Y 1.319594 -0.214367 0.000000 0.419483 0.000000 14 C 1 Z 0.000000 0.000000 -0.905396 0.000000 0.022912 15 C 1 XX -0.043242 -0.059089 0.000000 0.822159 0.000000 16 C 1 YY -0.010698 0.154837 0.000000 0.741768 0.000000 17 C 1 ZZ -0.090343 -0.021614 0.000000 0.763311 0.000000 18 C 1 XY -0.027163 0.024445 0.000000 0.040804 0.000000 19 C 1 XZ 0.000000 0.000000 -0.160522 0.000000 -0.432858 20 C 1 YZ 0.000000 0.000000 -0.180851 0.000000 -0.610169 21 O 2 S -0.035943 0.024866 0.000000 0.007757 0.000000 22 O 2 S 0.001471 0.040228 0.000000 0.013294 0.000000 23 O 2 S -1.795875 0.191027 0.000000 0.008503 0.000000 24 O 2 S 4.400708 -0.783916 0.000000 -0.144011 0.000000 25 O 2 S -2.268344 1.992490 0.000000 0.974704 0.000000 26 O 2 X -0.036397 0.200369 0.000000 0.106345 0.000000 27 O 2 Y 0.084123 -0.053783 0.000000 0.076101 0.000000 28 O 2 Z 0.000000 0.000000 -0.009696 0.000000 0.049814 29 O 2 X 0.137849 -0.342608 0.000000 -0.126226 0.000000 30 O 2 Y 0.020333 0.018519 0.000000 0.228218 0.000000 31 O 2 Z 0.000000 0.000000 -0.135459 0.000000 0.053221 32 O 2 X 0.457905 -1.049334 0.000000 -0.361724 0.000000 33 O 2 Y -0.615421 0.190293 0.000000 0.230241 0.000000 34 O 2 Z 0.000000 0.000000 0.124578 0.000000 0.196639 35 O 2 XX -0.888308 0.206742 0.000000 0.061262 0.000000 36 O 2 YY -0.883548 0.036621 0.000000 -0.017427 0.000000 37 O 2 ZZ -0.848712 0.061134 0.000000 -0.038333 0.000000 38 O 2 XY 0.009460 -0.054689 0.000000 0.017305 0.000000 39 O 2 XZ 0.000000 0.000000 0.026391 0.000000 0.038620 40 O 2 YZ 0.000000 0.000000 -0.021264 0.000000 -0.069681 41 O 3 S -0.086184 -0.039738 0.000000 0.026622 0.000000 42 O 3 S 0.069835 -0.026534 0.000000 0.027046 0.000000 43 O 3 S -6.046711 -1.301422 0.000000 0.542772 0.000000 44 O 3 S 14.323203 3.406076 0.000000 -1.589323 0.000000 45 O 3 S -6.259971 -2.906156 0.000000 2.455406 0.000000 46 O 3 X 0.017649 0.044236 0.000000 0.009117 0.000000 47 O 3 Y 0.045067 -0.101918 0.000000 0.210426 0.000000 48 O 3 Z 0.000000 0.000000 -0.005796 0.000000 0.068478 49 O 3 X 0.064184 0.238556 0.000000 0.215888 0.000000 50 O 3 Y 0.204760 0.322194 0.000000 -0.289601 0.000000 51 O 3 Z 0.000000 0.000000 -0.139179 0.000000 0.078081 52 O 3 X 0.368623 -0.103003 0.000000 0.588283 0.000000 53 O 3 Y 0.724538 0.917122 0.000000 -1.016580 0.000000 54 O 3 Z 0.000000 0.000000 0.124193 0.000000 0.150170 55 O 3 XX -2.935931 -0.611822 0.000000 0.214147 0.000000 56 O 3 YY -2.890019 -0.704182 0.000000 0.359338 0.000000 57 O 3 ZZ -2.969799 -0.615987 0.000000 0.204570 0.000000 58 O 3 XY -0.032125 0.055124 0.000000 -0.003758 0.000000 59 O 3 XZ 0.000000 0.000000 -0.023615 0.000000 -0.093657 60 O 3 YZ 0.000000 0.000000 0.031127 0.000000 0.072740 61 H 4 S 0.025439 -0.007297 0.000000 -0.063347 0.000000 62 H 4 S -0.378741 -0.197693 0.000000 -0.880473 0.000000 63 H 4 S 0.420063 0.202948 0.000000 0.448176 0.000000 64 H 4 X -0.041558 -0.103010 0.000000 -0.102747 0.000000 65 H 4 Y -0.027724 0.023454 0.000000 -0.209974 0.000000 66 H 4 Z 0.000000 0.000000 0.114712 0.000000 0.326828 67 H 5 S 0.052706 -0.059214 0.000000 -0.059287 0.000000 68 H 5 S 1.066643 0.475052 0.000000 0.090234 0.000000 69 H 5 S -0.270284 0.031616 0.000000 0.354523 0.000000 70 H 5 X 0.043554 0.056096 0.000000 -0.008604 0.000000 71 H 5 Y 0.055558 -0.138573 0.000000 -0.061431 0.000000 72 H 5 Z 0.000000 0.000000 0.025124 0.000000 0.189026 36 37 38 39 40 1.3626 1.3873 1.5303 1.7590 1.8418 A A A A A 1 C 1 S 0.096499 0.000000 -0.045141 0.000000 0.024396 2 C 1 S 0.237769 0.000000 -0.117797 0.000000 0.059433 3 C 1 S -9.576863 0.000000 4.018437 0.000000 -1.147519 4 C 1 S 20.591842 0.000000 -8.647189 0.000000 2.191449 5 C 1 S -4.453331 0.000000 1.743837 0.000000 -1.736071 6 C 1 X 0.097986 0.000000 -0.122952 0.000000 0.219671 7 C 1 Y 0.111650 0.000000 -0.265339 0.000000 0.074717 8 C 1 Z 0.000000 -0.050296 0.000000 -0.065187 0.000000 9 C 1 X -0.171996 0.000000 0.592341 0.000000 -0.801782 10 C 1 Y -0.145384 0.000000 1.303594 0.000000 -0.219922 11 C 1 Z 0.000000 0.094860 0.000000 0.266588 0.000000 12 C 1 X 0.642827 0.000000 -0.434356 0.000000 0.326606 13 C 1 Y 0.800157 0.000000 -0.552519 0.000000 -0.151067 14 C 1 Z 0.000000 0.030346 0.000000 0.093658 0.000000 15 C 1 XX -4.745803 0.000000 1.747585 0.000000 -0.766708 16 C 1 YY -4.792823 0.000000 1.629395 0.000000 -0.150363 17 C 1 ZZ -4.179117 0.000000 2.271666 0.000000 -0.627302 18 C 1 XY -0.116648 0.000000 -0.785172 0.000000 -0.102205 19 C 1 XZ 0.000000 0.756212 0.000000 -0.042669 0.000000 20 C 1 YZ 0.000000 -0.521045 0.000000 0.212865 0.000000 21 O 2 S -0.000330 0.000000 0.008712 0.000000 -0.002702 22 O 2 S -0.003539 0.000000 0.006497 0.000000 0.007543 23 O 2 S 0.072417 0.000000 0.211175 0.000000 -0.274560 24 O 2 S -0.299292 0.000000 -0.525988 0.000000 0.585498 25 O 2 S 0.077044 0.000000 0.221738 0.000000 0.364896 26 O 2 X 0.009166 0.000000 -0.001908 0.000000 0.090894 27 O 2 Y 0.073335 0.000000 0.087369 0.000000 0.141305 28 O 2 Z 0.000000 -0.182939 0.000000 -0.041815 0.000000 29 O 2 X 0.067741 0.000000 0.060646 0.000000 -0.258550 30 O 2 Y -0.009775 0.000000 -0.073754 0.000000 -0.039022 31 O 2 Z 0.000000 -0.068390 0.000000 0.043715 0.000000 32 O 2 X 0.102226 0.000000 -0.104044 0.000000 -0.101674 33 O 2 Y -0.226771 0.000000 -0.084134 0.000000 0.026471 34 O 2 Z 0.000000 -0.119370 0.000000 -0.058571 0.000000 35 O 2 XX 0.031236 0.000000 0.145354 0.000000 -0.077863 36 O 2 YY 0.014092 0.000000 0.007466 0.000000 -0.109234 37 O 2 ZZ 0.061469 0.000000 0.134045 0.000000 -0.186401 38 O 2 XY 0.015444 0.000000 0.066884 0.000000 0.097720 39 O 2 XZ 0.000000 -0.170435 0.000000 0.006198 0.000000 40 O 2 YZ 0.000000 0.007011 0.000000 0.015468 0.000000 41 O 3 S -0.007190 0.000000 -0.002497 0.000000 0.021785 42 O 3 S -0.002053 0.000000 0.004320 0.000000 -0.015220 43 O 3 S -0.294499 0.000000 -0.241870 0.000000 1.383163 44 O 3 S 0.599326 0.000000 0.598804 0.000000 -3.321480 45 O 3 S -0.422070 0.000000 -0.676387 0.000000 1.210635 46 O 3 X 0.042820 0.000000 0.060405 0.000000 -0.038009 47 O 3 Y 0.045850 0.000000 0.001588 0.000000 -0.339199 48 O 3 Z 0.000000 0.129302 0.000000 -0.231060 0.000000 49 O 3 X 0.052919 0.000000 -0.131157 0.000000 -0.140519 50 O 3 Y 0.043620 0.000000 0.155604 0.000000 0.599788 51 O 3 Z 0.000000 0.072121 0.000000 0.072817 0.000000 52 O 3 X 0.025560 0.000000 0.377055 0.000000 0.550980 53 O 3 Y 0.044300 0.000000 -0.043625 0.000000 -1.010068 54 O 3 Z 0.000000 -0.012522 0.000000 -0.422244 0.000000 55 O 3 XX -0.163422 0.000000 -0.177249 0.000000 0.602600 56 O 3 YY -0.137211 0.000000 -0.093135 0.000000 0.649978 57 O 3 ZZ -0.121164 0.000000 -0.085705 0.000000 0.712943 58 O 3 XY 0.027072 0.000000 0.071854 0.000000 -0.191581 59 O 3 XZ 0.000000 -0.010919 0.000000 -0.263315 0.000000 60 O 3 YZ 0.000000 0.139496 0.000000 -0.045555 0.000000 61 H 4 S -0.151912 0.000000 -0.451149 0.000000 -0.053222 62 H 4 S -0.021925 0.000000 2.155102 0.000000 -0.216376 63 H 4 S 1.559862 0.000000 -1.573148 0.000000 0.269794 64 H 4 X -0.032390 0.000000 0.004803 0.000000 -0.218031 65 H 4 Y -0.059810 0.000000 0.010612 0.000000 0.194485 66 H 4 Z 0.000000 -0.039425 0.000000 -0.219939 0.000000 67 H 5 S -0.034416 0.000000 -0.122772 0.000000 0.023346 68 H 5 S 0.287395 0.000000 0.416451 0.000000 -0.043705 69 H 5 S 0.112394 0.000000 0.115034 0.000000 0.520461 70 H 5 X -0.000892 0.000000 -0.098111 0.000000 0.132984 71 H 5 Y -0.076423 0.000000 0.074156 0.000000 0.764917 72 H 5 Z 0.000000 0.125443 0.000000 0.873950 0.000000 41 42 43 44 45 1.9288 2.0333 2.0899 2.1789 2.1891 A A A A A 1 C 1 S 0.018180 -0.003160 0.016281 0.020797 0.000000 2 C 1 S 0.069214 -0.002861 0.073871 0.054111 0.000000 3 C 1 S -3.055229 -0.181115 -3.983800 0.893680 0.000000 4 C 1 S 6.660299 0.493661 8.666345 -2.136186 0.000000 5 C 1 S 0.418007 0.081853 -0.221971 -0.956820 0.000000 6 C 1 X -0.002014 0.130256 -0.023673 0.317959 0.000000 7 C 1 Y -0.047726 -0.128361 -0.080112 -0.034539 0.000000 8 C 1 Z 0.000000 0.000000 0.000000 0.000000 -0.029314 9 C 1 X 0.340101 -1.985440 1.230515 -0.457007 0.000000 10 C 1 Y 0.910229 2.166042 0.604350 -0.619891 0.000000 11 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.366031 12 C 1 X -0.129599 0.104835 0.138115 -0.116734 0.000000 13 C 1 Y 0.396360 -0.399104 0.234624 0.119655 0.000000 14 C 1 Z 0.000000 0.000000 0.000000 0.000000 -0.047897 15 C 1 XX -1.081350 -0.977372 -1.109382 0.822951 0.000000 16 C 1 YY -1.133118 0.824370 -1.759409 0.020776 0.000000 17 C 1 ZZ -1.977392 -0.075389 -2.638930 0.785770 0.000000 18 C 1 XY -0.325859 -0.128290 -0.442893 0.098010 0.000000 19 C 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.388715 20 C 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.459240 21 O 2 S 0.007217 -0.017087 0.021871 0.016116 0.000000 22 O 2 S 0.002052 -0.000924 0.012985 -0.002652 0.000000 23 O 2 S 0.200752 -0.690237 0.560482 0.837802 0.000000 24 O 2 S -0.463524 1.587603 -1.413853 -2.026695 0.000000 25 O 2 S -0.630316 1.247131 -1.036241 0.992915 0.000000 26 O 2 X 0.001529 0.009999 -0.034417 -0.641823 0.000000 27 O 2 Y -0.088819 -0.206902 -0.005594 -0.102262 0.000000 28 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.011264 29 O 2 X 0.463234 -0.883100 1.000057 1.017723 0.000000 30 O 2 Y -0.008032 0.469436 -0.250962 0.084975 0.000000 31 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.025705 32 O 2 X 0.096569 -0.210081 -0.033953 -0.713249 0.000000 33 O 2 Y -0.324543 -0.236294 -0.115629 0.040963 0.000000 34 O 2 Z 0.000000 0.000000 0.000000 0.000000 -0.073896 35 O 2 XX 0.088757 -0.346203 0.348563 0.462523 0.000000 36 O 2 YY 0.144122 -0.233886 0.225822 0.282048 0.000000 37 O 2 ZZ 0.024494 -0.368733 0.173221 0.454278 0.000000 38 O 2 XY -0.032463 0.091000 0.009017 -0.217631 0.000000 39 O 2 XZ 0.000000 0.000000 0.000000 0.000000 0.009980 40 O 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.203616 41 O 3 S -0.011612 0.016222 0.016779 -0.015552 0.000000 42 O 3 S -0.072150 0.017647 0.071214 0.001103 0.000000 43 O 3 S 1.272087 0.231823 -1.196478 -0.618754 0.000000 44 O 3 S -2.378355 -0.566884 2.309909 1.454273 0.000000 45 O 3 S -1.824452 -1.697803 -0.785042 0.447794 0.000000 46 O 3 X -0.363676 0.240358 0.360513 0.292141 0.000000 47 O 3 Y 0.073576 0.073124 0.174887 -0.103499 0.000000 48 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.173631 49 O 3 X 0.491042 -0.662077 -0.576835 -0.494434 0.000000 50 O 3 Y 0.436076 0.953695 0.236326 -0.250695 0.000000 51 O 3 Z 0.000000 0.000000 0.000000 0.000000 -0.145165 52 O 3 X 0.092116 0.433375 -0.447528 0.535003 0.000000 53 O 3 Y 0.292732 0.297210 0.192673 -0.329021 0.000000 54 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.060083 55 O 3 XX 0.405013 0.147164 -0.375858 -0.364529 0.000000 56 O 3 YY 0.751546 0.097700 -0.628253 -0.281596 0.000000 57 O 3 ZZ 0.653637 0.057332 -0.771154 -0.175542 0.000000 58 O 3 XY 0.132529 -0.035785 0.016110 -0.015388 0.000000 59 O 3 XZ 0.000000 0.000000 0.000000 0.000000 -0.066259 60 O 3 YZ 0.000000 0.000000 0.000000 0.000000 0.051631 61 H 4 S -0.035163 0.075042 -0.331624 0.445686 0.000000 62 H 4 S 0.032925 0.064435 0.577672 -0.751814 0.000000 63 H 4 S 0.320568 -0.247411 0.122458 0.346440 0.000000 64 H 4 X 0.290467 0.431707 0.068203 0.344556 0.000000 65 H 4 Y -0.143502 -0.398284 -0.046759 -0.270092 0.000000 66 H 4 Z 0.000000 0.000000 0.000000 0.000000 -0.996204 67 H 5 S -0.960017 0.240039 0.623899 0.015217 0.000000 68 H 5 S 2.118352 -0.368012 -1.300370 -0.184775 0.000000 69 H 5 S -0.943066 0.412551 0.395609 0.235118 0.000000 70 H 5 X 0.146962 -0.118461 -0.006685 -0.180270 0.000000 71 H 5 Y 0.019051 -0.065249 0.033548 0.414191 0.000000 72 H 5 Z 0.000000 0.000000 0.000000 0.000000 -0.155336 46 47 48 49 50 2.2919 2.3776 2.3797 2.4745 2.4811 A A A A A 1 C 1 S 0.020066 0.000000 -0.002925 0.000000 -0.005766 2 C 1 S 0.088846 0.000000 -0.021107 0.000000 -0.029811 3 C 1 S -1.781207 0.000000 -0.021655 0.000000 0.378801 4 C 1 S 4.002917 0.000000 0.016204 0.000000 -0.937869 5 C 1 S -0.160379 0.000000 -1.052953 0.000000 0.785759 6 C 1 X -0.146004 0.000000 -0.017872 0.000000 -0.089587 7 C 1 Y 0.114992 0.000000 0.152965 0.000000 0.046275 8 C 1 Z 0.000000 -0.002768 0.000000 0.000052 0.000000 9 C 1 X 0.846841 0.000000 0.251345 0.000000 0.297998 10 C 1 Y 0.333847 0.000000 -1.063271 0.000000 -0.306642 11 C 1 Z 0.000000 0.058828 0.000000 -0.209698 0.000000 12 C 1 X -0.085351 0.000000 0.226183 0.000000 -0.616610 13 C 1 Y -0.063429 0.000000 1.064713 0.000000 -0.760516 14 C 1 Z 0.000000 -0.114480 0.000000 0.511246 0.000000 15 C 1 XX -0.684223 0.000000 -0.036260 0.000000 0.293017 16 C 1 YY -0.386342 0.000000 -0.240836 0.000000 -0.046072 17 C 1 ZZ -0.902902 0.000000 -0.005232 0.000000 0.040029 18 C 1 XY -0.424094 0.000000 0.057361 0.000000 0.212422 19 C 1 XZ 0.000000 0.115499 0.000000 -0.037209 0.000000 20 C 1 YZ 0.000000 -0.140746 0.000000 -0.104188 0.000000 21 O 2 S 0.010308 0.000000 0.001443 0.000000 0.007971 22 O 2 S 0.022107 0.000000 0.013974 0.000000 0.048357 23 O 2 S -0.071656 0.000000 -0.335203 0.000000 -0.924158 24 O 2 S 0.051428 0.000000 0.651212 0.000000 1.780947 25 O 2 S -0.830716 0.000000 -0.100745 0.000000 -0.335315 26 O 2 X 0.015456 0.000000 -0.027860 0.000000 0.673340 27 O 2 Y -0.168601 0.000000 -1.090451 0.000000 0.063472 28 O 2 Z 0.000000 0.988899 0.000000 -0.656910 0.000000 29 O 2 X 0.444567 0.000000 0.100769 0.000000 -0.974548 30 O 2 Y 0.199285 0.000000 1.763851 0.000000 -0.266776 31 O 2 Z 0.000000 -1.458782 0.000000 1.025604 0.000000 32 O 2 X 0.098498 0.000000 -0.050295 0.000000 0.748026 33 O 2 Y -0.255023 0.000000 -1.164158 0.000000 0.316506 34 O 2 Z 0.000000 0.753766 0.000000 -0.634420 0.000000 35 O 2 XX 0.058570 0.000000 -0.164013 0.000000 -0.734672 36 O 2 YY -0.180786 0.000000 -0.136268 0.000000 -0.164945 37 O 2 ZZ 0.021906 0.000000 -0.201496 0.000000 -0.459755 38 O 2 XY 0.160998 0.000000 0.142872 0.000000 -0.261590 39 O 2 XZ 0.000000 -0.135267 0.000000 0.067936 0.000000 40 O 2 YZ 0.000000 -0.072818 0.000000 -0.236868 0.000000 41 O 3 S 0.006872 0.000000 -0.015417 0.000000 -0.020526 42 O 3 S 0.022420 0.000000 -0.048479 0.000000 -0.001205 43 O 3 S -0.205847 0.000000 0.659285 0.000000 -0.814991 44 O 3 S 0.341424 0.000000 -1.190855 0.000000 1.902959 45 O 3 S -0.312059 0.000000 0.827267 0.000000 0.414856 46 O 3 X 0.154649 0.000000 0.065452 0.000000 0.506120 47 O 3 Y -0.231161 0.000000 0.011560 0.000000 -0.079651 48 O 3 Z 0.000000 -0.633584 0.000000 -0.944523 0.000000 49 O 3 X -0.755252 0.000000 -0.009937 0.000000 -1.340641 50 O 3 Y 0.989845 0.000000 -0.366514 0.000000 -0.028004 51 O 3 Z 0.000000 0.924666 0.000000 1.457051 0.000000 52 O 3 X 0.223534 0.000000 0.102192 0.000000 0.878632 53 O 3 Y -0.251935 0.000000 -0.399670 0.000000 -0.125861 54 O 3 Z 0.000000 -0.428839 0.000000 -0.780613 0.000000 55 O 3 XX -0.174012 0.000000 0.292446 0.000000 -0.562971 56 O 3 YY 0.028289 0.000000 0.316896 0.000000 -0.290611 57 O 3 ZZ -0.124911 0.000000 0.400310 0.000000 -0.247710 58 O 3 XY 0.107462 0.000000 -0.038665 0.000000 0.059114 59 O 3 XZ 0.000000 0.083694 0.000000 0.096582 0.000000 60 O 3 YZ 0.000000 0.099166 0.000000 0.129902 0.000000 61 H 4 S 1.006710 0.000000 -0.440832 0.000000 -0.164674 62 H 4 S -1.055163 0.000000 0.437617 0.000000 0.138858 63 H 4 S 0.472551 0.000000 0.586518 0.000000 -0.945417 64 H 4 X -0.374903 0.000000 -0.087425 0.000000 0.067493 65 H 4 Y 0.198059 0.000000 0.219583 0.000000 -0.049722 66 H 4 Z 0.000000 -0.058897 0.000000 -0.028281 0.000000 67 H 5 S 0.017710 0.000000 -0.030569 0.000000 -0.066146 68 H 5 S -0.362112 0.000000 0.010925 0.000000 -0.519575 69 H 5 S 0.181726 0.000000 -0.137366 0.000000 0.500886 70 H 5 X -0.455715 0.000000 -0.044403 0.000000 -0.581138 71 H 5 Y -0.202705 0.000000 0.106526 0.000000 0.201418 72 H 5 Z 0.000000 -0.044421 0.000000 -0.167101 0.000000 51 52 53 54 55 2.5645 2.6436 2.7056 2.7576 2.9492 A A A A A 1 C 1 S -0.011871 0.013922 0.000000 -0.009092 0.003203 2 C 1 S -0.043365 0.059452 0.000000 -0.000124 0.006274 3 C 1 S 0.562759 -1.134228 0.000000 0.849719 -0.028707 4 C 1 S -1.258319 2.560640 0.000000 -1.710875 0.089392 5 C 1 S 1.384243 -0.841136 0.000000 0.092002 0.033792 6 C 1 X 0.026450 0.083668 0.000000 -0.151262 -0.112470 7 C 1 Y -0.187056 0.165752 0.000000 -0.134353 0.035536 8 C 1 Z 0.000000 0.000000 0.008888 0.000000 0.000000 9 C 1 X 0.183501 0.378807 0.000000 -0.050930 0.338058 10 C 1 Y -0.040999 0.403567 0.000000 -0.729624 -0.316169 11 C 1 Z 0.000000 0.000000 0.096574 0.000000 0.000000 12 C 1 X -0.596857 0.545218 0.000000 -0.036083 -0.527956 13 C 1 Y -0.637763 0.074023 0.000000 0.299009 -0.582310 14 C 1 Z 0.000000 0.000000 0.098840 0.000000 0.000000 15 C 1 XX 0.099504 -0.619300 0.000000 0.741223 -0.144031 16 C 1 YY 0.301995 -0.113664 0.000000 0.151211 0.164404 17 C 1 ZZ 0.143251 -0.484772 0.000000 0.659703 0.011969 18 C 1 XY 0.082711 0.023555 0.000000 0.101884 0.037156 19 C 1 XZ 0.000000 0.000000 -0.095085 0.000000 0.000000 20 C 1 YZ 0.000000 0.000000 -0.156599 0.000000 0.000000 21 O 2 S 0.002564 -0.001574 0.000000 0.007387 -0.007573 22 O 2 S 0.038735 0.009209 0.000000 0.006452 -0.044373 23 O 2 S -0.988481 -0.374038 0.000000 0.228971 0.943055 24 O 2 S 2.028734 0.875860 0.000000 -0.575127 -1.789515 25 O 2 S -0.368362 -0.628749 0.000000 0.081088 -0.131821 26 O 2 X -0.148844 -0.581056 0.000000 0.132386 -0.116321 27 O 2 Y 0.160884 0.182781 0.000000 -0.118729 0.009055 28 O 2 Z 0.000000 0.000000 -0.026017 0.000000 0.000000 29 O 2 X 0.150818 0.971232 0.000000 -0.060299 0.191547 30 O 2 Y -0.230266 -0.360140 0.000000 0.185361 -0.016565 31 O 2 Z 0.000000 0.000000 0.059505 0.000000 0.000000 32 O 2 X 0.168539 -0.419785 0.000000 0.052313 0.173908 33 O 2 Y 0.224990 0.104092 0.000000 -0.066406 -0.023166 34 O 2 Z 0.000000 0.000000 -0.086229 0.000000 0.000000 35 O 2 XX -0.362913 -0.113286 0.000000 0.062860 0.507369 36 O 2 YY -0.286374 0.232348 0.000000 0.734323 0.336506 37 O 2 ZZ -0.808394 -0.661483 0.000000 -0.448324 0.581845 38 O 2 XY 0.260865 -0.072169 0.000000 0.144254 -0.179858 39 O 2 XZ 0.000000 0.000000 0.301627 0.000000 0.000000 40 O 2 YZ 0.000000 0.000000 0.878381 0.000000 0.000000 41 O 3 S -0.007943 -0.002470 0.000000 -0.004453 0.012372 42 O 3 S -0.014842 -0.028025 0.000000 -0.045268 -0.051918 43 O 3 S 0.148769 0.762116 0.000000 0.935418 1.874079 44 O 3 S -0.242332 -1.530178 0.000000 -1.821546 -4.109295 45 O 3 S 0.085078 0.068062 0.000000 0.337585 0.343639 46 O 3 X 0.163957 0.012442 0.000000 0.079268 0.850167 47 O 3 Y 0.872303 -0.414296 0.000000 -0.188858 -0.029727 48 O 3 Z 0.000000 0.000000 -0.193302 0.000000 0.000000 49 O 3 X -0.513282 -0.527140 0.000000 0.495542 -0.878975 50 O 3 Y -1.372940 1.116471 0.000000 -0.144350 -0.011949 51 O 3 Z 0.000000 0.000000 0.367453 0.000000 0.000000 52 O 3 X 0.481053 -0.234436 0.000000 -0.166186 1.406108 53 O 3 Y 0.796346 -0.416419 0.000000 -0.127378 -0.305931 54 O 3 Z 0.000000 0.000000 -0.260303 0.000000 0.000000 55 O 3 XX -0.024179 0.289529 0.000000 0.583189 0.746120 56 O 3 YY -0.157776 0.478027 0.000000 0.514822 1.032482 57 O 3 ZZ 0.449447 0.404714 0.000000 0.233092 0.851165 58 O 3 XY -0.148279 -0.068119 0.000000 0.182308 -0.200955 59 O 3 XZ 0.000000 0.000000 -0.013008 0.000000 0.000000 60 O 3 YZ 0.000000 0.000000 0.276626 0.000000 0.000000 61 H 4 S 0.212899 -0.573884 0.000000 0.456128 -0.064880 62 H 4 S -0.364284 0.896183 0.000000 -1.071462 -0.013601 63 H 4 S -0.687025 0.125080 0.000000 0.396792 -0.641525 64 H 4 X -0.218405 -0.084561 0.000000 -0.243418 -0.254084 65 H 4 Y 0.089340 0.263284 0.000000 -0.496414 0.087570 66 H 4 Z 0.000000 0.000000 -0.197731 0.000000 0.000000 67 H 5 S -0.162508 0.047656 0.000000 -0.076749 -0.778137 68 H 5 S 0.207146 -0.589513 0.000000 0.444950 1.621652 69 H 5 S -0.140582 0.360402 0.000000 -0.298633 0.170377 70 H 5 X -0.191599 -0.420113 0.000000 0.493163 0.711888 71 H 5 Y 0.141680 -0.331828 0.000000 0.097700 -0.293200 72 H 5 Z 0.000000 0.000000 -0.078539 0.000000 0.000000 56 57 58 59 60 3.0515 3.2483 3.3041 3.3393 3.3416 A A A A A 1 C 1 S 0.000000 -0.015924 0.000000 0.000000 -0.011819 2 C 1 S 0.000000 0.024121 0.000000 0.000000 -0.025449 3 C 1 S 0.000000 -1.621578 0.000000 0.000000 0.132388 4 C 1 S 0.000000 4.030178 0.000000 0.000000 -0.200219 5 C 1 S 0.000000 -0.720678 0.000000 0.000000 0.124028 6 C 1 X 0.000000 -0.375425 0.000000 0.000000 0.109033 7 C 1 Y 0.000000 -0.373635 0.000000 0.000000 -0.144722 8 C 1 Z 0.014484 0.000000 0.026242 -0.021710 0.000000 9 C 1 X 0.000000 -0.986072 0.000000 0.000000 0.430481 10 C 1 Y 0.000000 -1.130792 0.000000 0.000000 -1.040379 11 C 1 Z 0.378887 0.000000 0.196980 -0.080385 0.000000 12 C 1 X 0.000000 0.474981 0.000000 0.000000 0.357217 13 C 1 Y 0.000000 0.238296 0.000000 0.000000 0.136579 14 C 1 Z -0.118310 0.000000 -0.107792 0.053651 0.000000 15 C 1 XX 0.000000 -0.447614 0.000000 0.000000 -0.346461 16 C 1 YY 0.000000 -0.192423 0.000000 0.000000 0.429585 17 C 1 ZZ 0.000000 -1.061839 0.000000 0.000000 -0.006694 18 C 1 XY 0.000000 0.674970 0.000000 0.000000 -0.082499 19 C 1 XZ 0.159219 0.000000 0.468598 0.304983 0.000000 20 C 1 YZ 0.205050 0.000000 0.044858 -0.558894 0.000000 21 O 2 S 0.000000 0.009726 0.000000 0.000000 0.002093 22 O 2 S 0.000000 0.162218 0.000000 0.000000 0.180634 23 O 2 S 0.000000 -4.205221 0.000000 0.000000 -5.211721 24 O 2 S 0.000000 8.570038 0.000000 0.000000 10.883698 25 O 2 S 0.000000 -1.052466 0.000000 0.000000 -2.211764 26 O 2 X 0.000000 -0.087113 0.000000 0.000000 -0.350885 27 O 2 Y 0.000000 -0.099538 0.000000 0.000000 -0.099041 28 O 2 Z 0.114315 0.000000 0.176545 0.071017 0.000000 29 O 2 X 0.000000 0.109716 0.000000 0.000000 0.541300 30 O 2 Y 0.000000 0.223127 0.000000 0.000000 0.313510 31 O 2 Z -0.195618 0.000000 -0.372643 -0.168880 0.000000 32 O 2 X 0.000000 -0.011354 0.000000 0.000000 0.205457 33 O 2 Y 0.000000 -0.022631 0.000000 0.000000 -0.080280 34 O 2 Z -0.024660 0.000000 0.077774 -0.003956 0.000000 35 O 2 XX 0.000000 -2.090860 0.000000 0.000000 -3.036591 36 O 2 YY 0.000000 -2.200352 0.000000 0.000000 -2.324555 37 O 2 ZZ 0.000000 -1.940071 0.000000 0.000000 -2.363448 38 O 2 XY 0.000000 -0.151393 0.000000 0.000000 -0.471401 39 O 2 XZ 0.550561 0.000000 0.664068 0.487332 0.000000 40 O 2 YZ -0.275214 0.000000 -0.234085 0.051713 0.000000 41 O 3 S 0.000000 -0.002783 0.000000 0.000000 0.014005 42 O 3 S 0.000000 0.028745 0.000000 0.000000 0.025945 43 O 3 S 0.000000 -1.005240 0.000000 0.000000 0.025028 44 O 3 S 0.000000 2.109165 0.000000 0.000000 -0.438020 45 O 3 S 0.000000 0.027758 0.000000 0.000000 1.240857 46 O 3 X 0.000000 -0.202571 0.000000 0.000000 -0.096023 47 O 3 Y 0.000000 -0.108883 0.000000 0.000000 0.460245 48 O 3 Z 0.260397 0.000000 -0.031337 -0.142671 0.000000 49 O 3 X 0.000000 0.071770 0.000000 0.000000 0.141024 50 O 3 Y 0.000000 0.293597 0.000000 0.000000 -0.801096 51 O 3 Z -0.506260 0.000000 0.093757 0.319195 0.000000 52 O 3 X 0.000000 0.158410 0.000000 0.000000 -0.236393 53 O 3 Y 0.000000 -0.222448 0.000000 0.000000 -0.186084 54 O 3 Z 0.053103 0.000000 0.044925 -0.064835 0.000000 55 O 3 XX 0.000000 -0.530550 0.000000 0.000000 0.125780 56 O 3 YY 0.000000 -0.572778 0.000000 0.000000 0.202383 57 O 3 ZZ 0.000000 -0.384978 0.000000 0.000000 -0.310518 58 O 3 XY 0.000000 -0.363889 0.000000 0.000000 0.417832 59 O 3 XZ 0.569637 0.000000 -0.739132 0.365003 0.000000 60 O 3 YZ 0.521946 0.000000 0.062526 -0.851209 0.000000 61 H 4 S 0.000000 -0.167453 0.000000 0.000000 0.035610 62 H 4 S 0.000000 -1.945215 0.000000 0.000000 -0.403166 63 H 4 S 0.000000 0.752193 0.000000 0.000000 0.298101 64 H 4 X 0.000000 -0.925527 0.000000 0.000000 -0.460873 65 H 4 Y 0.000000 -1.158064 0.000000 0.000000 0.189845 66 H 4 Z 0.010325 0.000000 0.119089 -0.100423 0.000000 67 H 5 S 0.000000 0.005015 0.000000 0.000000 0.070220 68 H 5 S 0.000000 -0.144118 0.000000 0.000000 -0.267519 69 H 5 S 0.000000 0.188829 0.000000 0.000000 0.020416 70 H 5 X 0.000000 -0.278918 0.000000 0.000000 0.043708 71 H 5 Y 0.000000 -0.088688 0.000000 0.000000 0.305211 72 H 5 Z 0.398570 0.000000 -0.401096 0.174844 0.000000 61 62 63 64 65 3.4755 3.5255 3.7571 4.1178 4.3384 A A A A A 1 C 1 S -0.022565 0.022707 -0.003474 0.014888 0.160988 2 C 1 S -0.025665 0.025913 -0.033929 0.048444 0.556223 3 C 1 S 0.041345 0.594866 -0.335389 0.739006 5.325067 4 C 1 S 0.302201 -1.784176 0.906579 -1.999557 -15.401967 5 C 1 S 2.276089 -1.685313 0.321021 -0.040995 2.847311 6 C 1 X 0.024377 -0.006167 -0.139715 -0.666316 -0.170275 7 C 1 Y 0.086221 0.030643 0.377711 0.503318 -0.366209 8 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 X 0.927897 0.477318 -0.109998 -1.091408 -0.308655 10 C 1 Y 0.406057 -0.951011 0.420646 0.592927 -0.353123 11 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 1 X 0.480771 0.155309 0.476067 0.348531 -0.081030 13 C 1 Y -0.255040 -0.957789 -0.056716 -0.654312 0.066968 14 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 XX 0.280826 0.364759 -0.459866 -0.520806 3.613825 16 C 1 YY -0.114422 0.003291 -0.255594 1.398418 3.369508 17 C 1 ZZ -0.101364 0.463738 -0.204391 0.520266 4.281864 18 C 1 XY 0.111831 0.079885 -1.048628 0.432469 0.328419 19 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 2 S 0.041245 0.009368 0.026813 0.004939 0.018003 22 O 2 S 0.648309 0.105042 0.319316 0.287252 0.290775 23 O 2 S -16.604383 -2.495652 -7.583611 -7.899860 -7.329825 24 O 2 S 33.973042 5.030253 15.247802 16.132348 14.858663 25 O 2 S -6.140880 -0.694345 -2.019667 -0.894397 -1.332176 26 O 2 X -0.145732 0.044303 0.148108 0.167164 0.291820 27 O 2 Y 0.162054 0.086411 -0.143961 0.024412 -0.095727 28 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 29 O 2 X 0.445522 -0.065185 -0.230145 -1.304240 -0.950038 30 O 2 Y -0.423830 -0.202187 0.391827 0.144276 0.291864 31 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 2 X 0.863368 0.186746 0.228815 0.159680 0.300927 33 O 2 Y -0.206537 0.366019 -0.141354 0.098855 -0.070624 34 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 35 O 2 XX -8.513464 -1.204726 -3.844332 -3.049016 -3.269449 36 O 2 YY -8.132559 -1.294045 -3.473746 -4.314128 -3.676171 37 O 2 ZZ -7.897621 -1.171043 -3.803017 -4.221756 -3.820829 38 O 2 XY 0.549250 0.083513 -0.485074 -0.282615 -0.111037 39 O 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 40 O 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 41 O 3 S -0.001109 -0.045159 0.006820 -0.008841 0.018857 42 O 3 S 0.061937 -0.688401 -0.155123 -0.264232 0.350823 43 O 3 S -1.976824 17.753899 4.898143 6.979837 -9.102831 44 O 3 S 4.200244 -36.393962 -10.102766 -14.245198 18.531459 45 O 3 S -1.461705 7.412608 0.324751 1.357933 -1.908692 46 O 3 X 0.192285 -0.020212 -0.247079 0.125310 -0.138337 47 O 3 Y -0.213845 0.165587 -0.081401 -0.085766 0.327204 48 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 49 O 3 X -0.300806 -0.268418 1.123957 -0.498676 0.574405 50 O 3 Y 0.369924 -0.520886 0.494049 0.764692 -1.241157 51 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 O 3 X 0.283354 -0.059241 -0.408547 0.329764 -0.026687 53 O 3 Y -0.062306 -0.941219 0.027359 -0.326913 0.436078 54 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 55 O 3 XX -0.995069 8.969122 2.306488 3.613295 -4.742719 56 O 3 YY -1.023378 9.151324 2.059316 2.972135 -3.959701 57 O 3 ZZ -0.949376 8.216555 2.869909 3.620338 -4.712914 58 O 3 XY 0.123471 -0.343205 -0.380049 0.612289 -0.204252 59 O 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 60 O 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 H 4 S -0.141928 0.019386 0.422934 -0.193519 -0.086397 62 H 4 S 0.399730 0.181412 0.250300 -0.084894 0.265817 63 H 4 S -0.285422 -0.342569 0.184259 -0.275362 -0.594504 64 H 4 X 0.183251 0.051914 0.366271 -0.163197 0.123974 65 H 4 Y 0.046559 0.072949 0.415058 -0.151482 0.065151 66 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 67 H 5 S -0.206467 0.184930 0.322159 -0.006742 0.011422 68 H 5 S 0.499866 -1.208632 0.462026 -0.078999 0.327924 69 H 5 S 0.232822 0.374523 -0.192772 0.345632 -0.166926 70 H 5 X 0.121695 -0.351738 0.489625 0.048618 0.127790 71 H 5 Y -0.065581 0.094308 -0.357742 0.195286 -0.014494 72 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 66 67 68 69 70 4.5469 4.7402 7.4041 7.4577 25.8787 A A A A A 1 C 1 S -0.099834 0.069903 -0.016705 0.005058 1.839988 2 C 1 S -0.538016 0.365829 0.013163 -0.002819 -3.102467 3 C 1 S -4.087485 1.695041 0.433818 -0.006501 -1.395934 4 C 1 S 11.287463 -5.197583 -1.231700 0.060993 7.869094 5 C 1 S -1.331003 -0.129692 1.295380 -0.307604 -0.869140 6 C 1 X -0.149356 0.156192 -0.088692 -0.065438 -0.003235 7 C 1 Y -0.341899 0.057527 -0.039711 0.098627 -0.003315 8 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 X -0.323114 0.120536 0.056910 0.173707 0.005685 10 C 1 Y -0.501067 -0.175816 0.073536 -0.193976 -0.001111 11 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 1 X 0.374227 -0.096972 0.284553 0.166572 0.115365 13 C 1 Y 0.464488 -0.241638 0.131300 -0.377810 0.142697 14 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 XX -3.765689 2.300252 0.189224 0.065092 -2.475495 16 C 1 YY -4.015434 2.199578 0.137913 -0.081711 -2.484340 17 C 1 ZZ -3.226473 1.525642 0.278160 -0.014190 -2.419035 18 C 1 XY 0.455560 -0.017776 -0.063666 0.022968 0.005436 19 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 2 S 0.002429 -0.008721 -0.183206 -0.107610 -0.010983 22 O 2 S 0.151395 -0.196671 -0.311163 -0.210649 0.009010 23 O 2 S -3.898013 4.792189 -13.242835 -6.950725 -0.162802 24 O 2 S 7.823870 -9.608308 30.528373 16.217036 0.345192 25 O 2 S -0.584264 0.881221 -2.961931 -1.516635 -0.074901 26 O 2 X 0.021841 -0.089236 0.049419 0.027390 -0.042043 27 O 2 Y -0.008904 0.060918 -0.024233 0.012349 0.007491 28 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 29 O 2 X -0.653293 0.729320 -0.203875 -0.012099 -0.021931 30 O 2 Y 0.168704 -0.275321 0.102587 -0.076717 0.016042 31 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 2 X 0.201856 -0.270971 0.342537 0.182820 0.045694 33 O 2 Y -0.094848 0.199395 -0.155686 0.075801 -0.047516 34 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 35 O 2 XX -1.393601 1.909495 -8.311240 -4.507981 -0.045468 36 O 2 YY -2.066725 2.388417 -8.346024 -4.516606 -0.098905 37 O 2 ZZ -2.125168 2.569193 -8.388471 -4.493871 -0.105891 38 O 2 XY -0.088282 0.207555 -0.040412 0.035919 -0.014663 39 O 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 40 O 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 41 O 3 S 0.006358 -0.000161 -0.108473 0.183522 -0.010386 42 O 3 S 0.056423 -0.395191 -0.178217 0.350259 0.010790 43 O 3 S -0.943068 11.084329 -8.055641 12.187638 -0.294244 44 O 3 S 1.760378 -22.662177 18.540524 -28.375163 0.631329 45 O 3 S -0.173291 2.198075 -2.006284 2.898813 -0.102944 46 O 3 X -0.116817 -0.052117 -0.019242 0.007193 0.009823 47 O 3 Y 0.074817 0.013609 0.018312 -0.039365 -0.044795 48 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 49 O 3 X 1.227963 1.110764 0.177965 -0.097067 -0.009738 50 O 3 Y -1.141452 0.189103 -0.147729 0.080070 -0.018425 51 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 52 O 3 X -0.335974 -0.246668 -0.021933 0.027920 -0.034590 53 O 3 Y 0.249640 -0.237986 0.187526 -0.333946 0.029307 54 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 55 O 3 XX -1.318176 4.532024 -5.070416 7.893177 -0.151513 56 O 3 YY 0.490271 5.538358 -5.002938 7.821980 -0.120112 57 O 3 ZZ -0.418553 6.053666 -5.064417 7.819603 -0.177543 58 O 3 XY 0.025624 0.458539 -0.058022 -0.021532 -0.017181 59 O 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 60 O 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 H 4 S 0.053744 -0.131937 0.046331 -0.000541 0.047222 62 H 4 S -0.303831 -0.283444 0.062588 0.009211 -0.071533 63 H 4 S 0.745294 -0.094565 0.017229 -0.100013 0.313212 64 H 4 X 0.106677 -0.270672 0.084586 0.020386 0.035772 65 H 4 Y 0.036357 -0.295699 0.074616 -0.030139 0.040221 66 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 67 H 5 S 0.553659 0.767207 -0.028212 0.034964 -0.003711 68 H 5 S 0.516026 0.626287 0.216981 -0.230132 -0.025015 69 H 5 S -0.232504 -0.291681 0.034714 0.101128 0.019038 70 H 5 X 0.748130 1.114401 0.072333 -0.101950 -0.024026 71 H 5 Y -0.085259 -0.249980 -0.026576 0.027670 0.017452 72 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 71 72 47.0560 47.2198 A A 1 C 1 S -0.016829 0.010571 2 C 1 S 0.032829 -0.020657 3 C 1 S 0.025411 -0.017023 4 C 1 S -0.091234 0.056721 5 C 1 S 0.186391 -0.186878 6 C 1 X -0.027629 -0.010361 7 C 1 Y -0.002080 0.034746 8 C 1 Z 0.000000 0.000000 9 C 1 X -0.026831 -0.019041 10 C 1 Y 0.010189 -0.008236 11 C 1 Z 0.000000 0.000000 12 C 1 X 0.048073 0.051703 13 C 1 Y -0.026849 -0.082199 14 C 1 Z 0.000000 0.000000 15 C 1 XX -0.054130 -0.041083 16 C 1 YY 0.031709 0.071591 17 C 1 ZZ 0.034856 -0.022513 18 C 1 XY 0.039797 -0.031306 19 C 1 XZ 0.000000 0.000000 20 C 1 YZ 0.000000 0.000000 21 O 2 S -1.789490 -0.309584 22 O 2 S 2.790196 0.482805 23 O 2 S -0.226888 0.075123 24 O 2 S -2.980343 -0.758768 25 O 2 S -0.192793 0.004078 26 O 2 X 0.002748 -0.006570 27 O 2 Y -0.000159 0.004066 28 O 2 Z 0.000000 0.000000 29 O 2 X -0.072865 -0.000266 30 O 2 Y 0.014234 0.001952 31 O 2 Z 0.000000 0.000000 32 O 2 X 0.077376 -0.004753 33 O 2 Y -0.016122 0.023391 34 O 2 Z 0.000000 0.000000 35 O 2 XX 1.219862 0.272360 36 O 2 YY 1.186533 0.272139 37 O 2 ZZ 1.184761 0.276796 38 O 2 XY -0.008073 -0.009788 39 O 2 XZ 0.000000 0.000000 40 O 2 YZ 0.000000 0.000000 41 O 3 S -0.309917 1.792477 42 O 3 S 0.485263 -2.805320 43 O 3 S -0.229881 0.525037 44 O 3 S -0.111135 2.361395 45 O 3 S -0.103567 0.292340 46 O 3 X -0.001034 -0.000907 47 O 3 Y 0.005277 -0.000084 48 O 3 Z 0.000000 0.000000 49 O 3 X -0.018682 0.055505 50 O 3 Y -0.012636 0.055559 51 O 3 Z 0.000000 0.000000 52 O 3 X 0.024677 -0.013888 53 O 3 Y 0.013916 -0.093917 54 O 3 Z 0.000000 0.000000 55 O 3 XX 0.107669 -1.084600 56 O 3 YY 0.108048 -1.069006 57 O 3 ZZ 0.095466 -1.034157 58 O 3 XY 0.004301 0.023013 59 O 3 XZ 0.000000 0.000000 60 O 3 YZ 0.000000 0.000000 61 H 4 S -0.011143 0.002301 62 H 4 S -0.011168 0.001553 63 H 4 S -0.027745 0.003621 64 H 4 X -0.005972 -0.013459 65 H 4 Y -0.001183 0.006894 66 H 4 Z 0.000000 0.000000 67 H 5 S -0.012771 0.040044 68 H 5 S 0.017714 -0.000368 69 H 5 S 0.024416 0.030442 70 H 5 X -0.011979 0.079256 71 H 5 Y 0.005534 -0.015298 72 H 5 Z 0.000000 0.000000 WARNING! THIS VERSION OF FIREFLY IS PROBABLY OUTDATED! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF ROHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.66 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.56 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 118.67%, TOTAL = 121.85% ------------------------------- properties for the ROHF density ------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -392.1554011528 TWO ELECTRON ENERGY = 132.3162494335 NUCLEAR REPULSION ENERGY = 71.3642601032 ------------------ TOTAL ENERGY = -188.4748916161 ELECTRON-ELECTRON POTENTIAL ENERGY = 132.3162494335 NUCLEUS-ELECTRON POTENTIAL ENERGY = -580.6589259551 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 71.3642601032 ------------------ TOTAL POTENTIAL ENERGY = -376.9784164184 TOTAL KINETIC ENERGY = 188.5035248023 VIRIAL RATIO (V/T) = 1.9998481026 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -127.5229202994 BARE H ENERGY= -392.1554011528 ELECTRONIC ENERGY = -259.8391607261 KINETIC ENERGY= 188.5035248023 N-N REPULSION= 71.3642601032 TOTAL ENERGY= -188.4749006229 SIGMA PART(1+2)= -235.7260419490 (K,V1,2)= 179.6867524179 -527.2570266083 111.8442322414 PI PART(1+2)= -24.1131187771 (K,V1,2)= 8.8167723844 -53.4018993468 20.4720081853 SIGMA SKELETON, ERROR= -164.3617818458 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000282 0.000311 1.999679 0.449966 0.465848 2 1.999697 0.000007 0.000034 0.129580 1.279186 3 0.000009 1.999601 0.000064 1.337742 0.210752 4 0.000010 0.000029 0.000219 -0.002629 0.006202 5 0.000001 0.000052 0.000004 0.085341 0.038012 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.484537 0.889283 0.340046 0.529009 0.323754 2 0.270228 0.054161 1.200398 0.540395 0.297267 3 0.935269 0.560347 0.455292 0.925095 1.029777 4 0.064948 0.372094 0.002074 0.000738 0.264554 5 0.245018 0.124115 0.002191 0.004763 0.084647 11 12 2.000000 1.000000 1 0.052788 0.026850 2 1.170399 0.943944 3 0.771841 0.008442 4 0.000008 0.018357 5 0.004964 0.002407 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 C 0.026850 0.040366 2 O 0.943944 0.923131 3 O 0.008442 0.015044 4 H 0.018357 0.019410 5 H 0.002407 0.002049 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.11442 1.06832 2 C 1 S 0.82334 0.79128 3 C 1 S 0.17179 0.25723 4 C 1 S 0.67184 0.27025 5 C 1 S 0.23978 0.20242 6 C 1 X 0.57197 0.49952 7 C 1 Y 0.59224 0.50878 8 C 1 Z 0.25381 0.22071 9 C 1 X 0.28610 0.33545 10 C 1 Y 0.28570 0.34641 11 C 1 Z 0.25899 0.25215 12 C 1 X 0.02028 0.10493 13 C 1 Y 0.01061 0.09283 14 C 1 Z 0.01158 0.07450 15 C 1 XX 0.07591 0.20509 16 C 1 YY 0.07846 0.21190 17 C 1 ZZ -0.00420 0.08949 18 C 1 XY 0.04230 0.07927 19 C 1 XZ 0.02963 0.04567 20 C 1 YZ 0.02780 0.04406 21 O 2 S 1.06699 1.04719 22 O 2 S 0.86597 0.81823 23 O 2 S 0.02362 0.33000 24 O 2 S 1.50493 0.42683 25 O 2 S 0.63073 0.40018 26 O 2 X 0.67851 0.61754 27 O 2 Y 0.50796 0.48137 28 O 2 Z 0.77707 0.73118 29 O 2 X 0.53344 0.58749 30 O 2 Y 0.41918 0.41035 31 O 2 Z 0.71151 0.69134 32 O 2 X 0.06911 0.19508 33 O 2 Y 0.08077 0.12174 34 O 2 Z 0.21719 0.25858 35 O 2 XX -0.06049 0.21955 36 O 2 YY -0.07622 0.20969 37 O 2 ZZ -0.07419 0.21151 38 O 2 XY 0.00418 0.00576 39 O 2 XZ 0.00473 0.00437 40 O 2 YZ 0.00029 0.00028 41 O 3 S 1.06426 1.04239 42 O 3 S 0.86919 0.81780 43 O 3 S 0.03853 0.30865 44 O 3 S 1.33962 0.38033 45 O 3 S 0.58899 0.34388 46 O 3 X 0.69455 0.62744 47 O 3 Y 0.67689 0.61491 48 O 3 Z 0.73793 0.69228 49 O 3 X 0.62872 0.60153 50 O 3 Y 0.57184 0.60224 51 O 3 Z 0.70750 0.68051 52 O 3 X 0.11716 0.21785 53 O 3 Y 0.10122 0.20935 54 O 3 Z 0.24717 0.27383 55 O 3 XX -0.04660 0.19558 56 O 3 YY -0.04584 0.19990 57 O 3 ZZ -0.06353 0.18200 58 O 3 XY 0.00229 0.00400 59 O 3 XZ 0.00012 0.00013 60 O 3 YZ 0.00421 0.00401 61 H 4 S 0.26038 0.25988 62 H 4 S 0.43505 0.38069 63 H 4 S 0.01222 0.13783 64 H 4 X 0.00740 0.01657 65 H 4 Y 0.01081 0.02370 66 H 4 Z 0.00075 0.00225 67 H 5 S 0.24426 0.24633 68 H 5 S 0.29575 0.27818 69 H 5 S 0.00637 0.07906 70 H 5 X 0.02570 0.06284 71 H 5 Y 0.00971 0.02137 72 H 5 Z 0.00973 0.02414 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.3612762 2 0.3949415 7.5691480 3 0.4510197 -0.0566692 7.5476715 4 0.3773466 -0.0232248 -0.0257565 0.3991593 5 -0.0222317 0.0011000 0.3179681 -0.0009214 0.2956006 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.562352 0.437648 5.700248 0.299752 2 O 7.885295 0.114705 7.768283 0.231717 3 O 8.234234 -0.234234 7.998615 0.001385 4 H 0.726603 0.273397 0.820931 0.179069 5 H 0.591516 0.408484 0.711924 0.288076 ------------------------------- 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 1.253 1.433 1 3 1.241 1.466 1 4 1.084 0.883 3 5 0.956 0.815 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.804 3.803 0.001 2 O 2.362 1.471 0.891 3 O 2.309 2.308 0.000 4 H 0.907 0.906 0.000 5 H 0.845 0.845 0.000 ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- 1 C 6.0 0.0035311 2 O 8.0 0.0000009 3 O 8.0 0.0386280 4 H 1.0 0.0106663 5 H 1.0 0.0009422 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 1.00 (A.U.) DX DY DZ /D/ (DEBYE) -22.933054 9.958033 0.000000 25.001748 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 372.65%, TOTAL = 123.84% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 123.78% ------------------------------- PARTIAL INTEGRAL TRANSFORMATION ------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 0 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 12 TOTAL NUMBER OF MOLECULAR ORBITALS = 72 TOTAL NUMBER OF ATOMIC ORBITALS = 72 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE... # OF WORDS AVAILABLE = 20000000 # OF WORDS NEEDED = 2331019 FOR IN MEMORY TRANSFORMATION PARALLEL ONLY WORKS WITH THE SEGMENTED ALGORITHM. ADJUSTING MEMORY TO USE SEGMENTED ALGORITHM. FOR THE SEGMENTED TRANSFORMATION: MINIMUM= 249643 WORDS FOR 1 MOLECULAR ORBITAL PER PASS MAXIMUM= 438859 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS ( 189216 EXTRA WORDS WOULD INCLUDE AN EXTRA ORBITAL/PASS) SEGMENTED PARTIAL TRANSFORMATION WOULD USE 438859 WORDS, DISTRIBUTING 6 PASSES EACH CONTAINING 2 ORBITALS OVER 6 RANK(S). CHOOSING SEGMENTED PARTIAL TRANSFORMATION... DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. PASS # 1 TOOK 0.46 SECONDS. ASSIGNING PASS # 2 TO A DIFFERENT RANK. ASSIGNING PASS # 3 TO A DIFFERENT RANK. ASSIGNING PASS # 4 TO A DIFFERENT RANK. ASSIGNING PASS # 5 TO A DIFFERENT RANK. ASSIGNING PASS # 6 TO A DIFFERENT RANK. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 259408 ... END OF INTEGRAL TRANSFORMATION ... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.48 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.48 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.63%, TOTAL = 114.22% --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 188.43%, TOTAL = 114.90% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 284736 WORDS REQUIRED, 20000000 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 15092/ 4181 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 176277 ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 1.36 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 1.34 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 101.73%, TOTAL = 107.86% ----------------------------------------- COUPLED-PERTURBED OPEN SHELL HARTREE-FOCK ----------------------------------------- THE CPHF HAS 731 INDEPENDENT ORBITAL ROTATIONS. THE CPHF CODE HAS 20000000 WORDS OF MEMORY AVAILABLE. CHOOSING IN MEMORY CPHF ALGORITHM DS/DA TRANSFORM STEP WILL REQUIRE 99738 WORDS OF MEMORY. CPHF EQUATIONS STEP WILL REQUIRE 681439 WORDS OF MEMORY. TRANSFORMING DS/DA TO MO BASIS TOOK 0.0 SECONDS SETTING UP THE CPHF EQUATIONS TOOK 0.0 SECONDS SOLVING FOR THE CPHF RESPONSES TOOK 0.0 SECONDS SOLVING FOR ALL 15 UNIQUE RESPONSES TOOK 132 ITERATIONS. ...... DONE WITH CPHF CONTRIBUTIONS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.06 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 90.57%, TOTAL = 107.42% --------------- ENERGY GRADIENT --------------- ATOM E'X E'Y E'Z 1 C 0.000005248 -0.000010689 0.000000000 2 O -0.000003911 0.000006677 0.000000000 3 O -0.000006196 0.000002964 0.000000000 4 H -0.000002592 0.000000828 0.000000000 5 H 0.000007452 0.000000220 0.000000000 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 C O X Y Z X Y Z 1 C X 0.927694-0.074203 0.000000-0.546102 0.101080 0.000000 Y-0.074203 0.961857 0.000000 0.067343-0.083621 0.000000 Z 0.000000 0.000000 0.220539 0.000000 0.000000-0.068515 2 O X-0.546102 0.067343 0.000000 0.607361-0.153098 0.000000 Y 0.101080-0.083621 0.000000-0.153098 0.114582 0.000000 Z 0.000000 0.000000-0.068515 0.000000 0.000000 0.025840 3 O X-0.167753 0.149220 0.000000-0.049702 0.076851 0.000000 Y 0.041332-0.617809 0.000000 0.088181-0.037780 0.000000 Z 0.000000 0.000000-0.067029 0.000000 0.000000 0.010322 4 H X-0.205033-0.148253 0.000000-0.020875-0.020576 0.000000 Y-0.127954-0.239490 0.000000 0.000125 0.011026 0.000000 Z 0.000000 0.000000-0.079873 0.000000 0.000000 0.022264 5 H X-0.008807 0.005894 0.000000 0.009317-0.004257 0.000000 Y 0.059745-0.020936 0.000000-0.002552-0.004208 0.000000 Z 0.000000 0.000000-0.005121 0.000000 0.000000 0.010088 3 4 O H X Y Z X Y Z 3 O X 0.744381-0.254768 0.000000 0.020486-0.021124 0.000000 Y-0.254768 0.729998 0.000000 0.019726-0.021231 0.000000 Z 0.000000 0.000000 0.044582 0.000000 0.000000 0.030154 4 H X 0.020486 0.019726 0.000000 0.202167 0.150201 0.000000 Y-0.021124-0.021231 0.000000 0.150201 0.248550 0.000000 Z 0.000000 0.000000 0.030154 0.000000 0.000000 0.030356 5 H X-0.547413 0.105528 0.000000 0.003254-0.001248 0.000000 Y 0.049822-0.053178 0.000000-0.001098 0.001145 0.000000 Z 0.000000 0.000000-0.018029 0.000000 0.000000-0.002901 5 H X Y Z 5 H X 0.543649-0.105916 0.000000 Y-0.105916 0.077177 0.000000 Z 0.000000 0.000000 0.015963 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX 6.623984264 -2.624572738 0.000000000 D/DY -2.951781761 8.382107620 0.000000000 D/DZ 0.000000000 0.000000000 3.741790281 O D/DX -2.579113656 1.697215315 0.000000000 D/DY 0.284068920 -1.232083259 0.000000000 D/DZ 0.000000000 0.000000000 -0.122110912 O D/DX -2.892300685 1.398693337 0.000000000 D/DY 2.907477774 -5.485626352 0.000000000 D/DZ 0.000000000 0.000000000 -1.718517907 H D/DX 0.894440852 0.380592906 0.000000000 D/DY 0.430032169 0.855742482 0.000000000 D/DZ 0.000000000 0.000000000 0.703436890 H D/DX 2.756250588 -0.851902122 0.000000000 D/DY -0.669758345 2.283101520 0.000000000 D/DZ 0.000000000 0.000000000 2.198646504 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 O 15.99491 3 O 15.99491 4 H 1.00782 5 H 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2 1 2 3 4 5 FREQUENCY: 2.52 2.05 0.02 0.04 0.09 REDUCED MASS: 4.98561 5.55432 9.00185 9.19928 9.25902 IR INTENSITY: 0.80779 0.39491 0.53414 0.50167 0.50109 1 C X 0.00000000 0.04212410 0.00000001 0.03922657 -0.14382991 Y 0.00000000 -0.04068792 0.00000000 -0.14213001 -0.03769460 Z -0.06402898 0.00000000 -0.15229133 0.00000000 -0.00000001 2 O X 0.00000000 0.08625448 0.00000001 0.03923585 -0.14551153 Y 0.00000000 0.13783746 0.00000000 -0.14209258 -0.04449737 Z 0.18762827 0.00000000 -0.15411689 0.00000000 -0.00000001 3 O X 0.00000000 -0.13362673 0.00000001 0.03918979 -0.13713331 Y 0.00000000 -0.08835339 0.00000000 -0.14213997 -0.03587846 Z -0.12257564 0.00000000 -0.13598289 0.00000000 -0.00000001 4 H X 0.00000000 0.16483435 0.00000001 0.03925251 -0.14850556 Y 0.00000000 -0.14196534 0.00000000 -0.14215147 -0.03383562 Z -0.21457840 0.00000000 -0.16551219 0.00000000 -0.00000001 5 H X 0.00000000 -0.16196585 0.00000001 0.03918382 -0.13605356 Y 0.00000000 -0.22572394 0.00000000 -0.14216872 -0.03064427 Z -0.31655077 0.00000000 -0.13512190 0.00000000 -0.00000001 TRANS. SAYVETZ X 0.00000000 -0.24933480 0.00000031 1.80418003 -6.53362354 Y 0.00000000 -0.06732823 0.00000005 -6.53837919 -1.80292388 Z -0.26312212 0.00000000 -6.77060236 0.00000003 -0.00000031 TOTAL 0.26312212 0.25826524 6.77060236 6.78273308 6.77781462 ROT. SAYVETZ X -6.47886505 0.00000000 0.52927102 0.00000000 0.00000002 Y -9.27865501 0.00000000 0.37014567 0.00000000 0.00000002 Z 0.00000000 12.85979995 0.00000002 0.00269503 -0.49000884 TOTAL 11.31676328 12.85979995 0.64586037 0.00269503 0.49000884 6 7 8 9 10 FREQUENCY: 2.35 630.94 687.49 1159.22 1228.42 REDUCED MASS: 2.65062 5.96993 1.13405 1.60743 1.32659 IR INTENSITY: 1.52914 0.26758 3.67988 0.08887 4.27636 1 C X 0.00000000 -0.09860430 0.00000000 0.00000000 0.04104454 Y 0.00000000 -0.11026347 0.00000000 0.00000000 0.00755522 Z 0.15542901 0.00000000 -0.05220142 0.17075658 0.00000000 2 O X 0.00000000 -0.04693200 0.00000000 0.00000000 -0.09213096 Y 0.00000000 0.13907272 0.00000000 0.00000000 0.03559788 Z -0.01914089 0.00000000 0.04321712 -0.03646111 0.00000000 3 O X 0.00000000 0.11697579 0.00000000 0.00000000 0.07034410 Y 0.00000000 -0.06468722 0.00000000 0.00000000 0.00719793 Z -0.15254222 0.00000000 -0.05966690 -0.04663140 0.00000000 4 H X 0.00000000 -0.11882609 0.00000000 0.00000000 -0.03905040 Y 0.00000000 -0.09271891 0.00000000 0.00000000 0.07866813 Z 0.57396843 0.00000000 -0.05069633 -0.76602069 0.00000000 5 H X 0.00000000 0.18123937 0.00000000 0.00000000 -0.10388675 Y 0.00000000 0.22505464 0.00000000 0.00000000 -0.84782775 Z -0.00601819 0.00000000 0.93331433 0.05159054 0.00000000 TRANS. SAYVETZ X 0.00000000 -0.00000590 0.00000000 0.00000000 0.00000001 Y 0.00000000 -0.00000096 0.00000000 0.00000000 -0.00000044 Z -0.30851334 0.00000000 -0.00000526 0.00000113 0.00000000 TOTAL 0.30851334 0.00000598 0.00000526 0.00000113 0.00000044 ROT. SAYVETZ X -6.08969105 0.00000000 0.00003494 -0.00005308 0.00000000 Y -0.20968224 0.00000000 -0.00042692 -0.00008190 0.00000000 Z 0.00000000 0.00003601 0.00000000 0.00000000 -0.00011029 TOTAL 6.09329990 0.00003601 0.00042835 0.00009759 0.00011029 11 12 13 14 15 FREQUENCY: 1353.35 1510.28 1821.10 3279.46 3974.14 REDUCED MASS: 1.33770 4.06729 4.36634 1.09891 1.06930 IR INTENSITY: 1.32460 5.39893 6.29379 0.62612 10.70042 1 C X -0.07573900 0.09163196 -0.17557186 0.05443532 -0.00204225 Y -0.01276967 0.14068378 0.15285070 0.06722986 -0.00164634 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 O X 0.10953447 -0.07013534 0.06893577 -0.00217603 0.00162168 Y -0.00345107 0.01508433 -0.02238302 0.00081236 -0.00093288 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 O X -0.00757634 0.00223728 0.04479611 -0.00040358 -0.06017901 Y -0.00775398 -0.15609177 -0.06571776 -0.00606158 0.01435113 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 H X -0.67489833 -0.10353774 0.27207186 -0.62089583 0.00914434 Y 0.49502141 0.35541320 -0.21862369 -0.71886246 0.00446621 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 H X -0.04143979 0.09008421 0.01342546 0.01368397 0.94451934 Y -0.16514455 0.20737801 -0.20311955 0.00167698 -0.19782121 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TRANS. SAYVETZ X -0.00000048 0.00000130 0.00000023 0.00000001 -0.00000020 Y -0.00000178 -0.00000092 0.00000096 0.00000022 -0.00000033 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000185 0.00000159 0.00000099 0.00000022 0.00000039 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z -0.00004445 0.00004690 -0.00001541 0.00000772 -0.00000096 TOTAL 0.00004445 0.00004690 0.00001541 0.00000772 0.00000096 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 21.12181 144.49276 165.61457 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 85.36619 12.47875 10.88726 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.035641 HARTREE/MOLECULE 7822.194853 CM**-1/MOLECULE 22.364800 KCAL/MOL 93.574322 KJ/MOL Q LN Q ELEC. 2.00000E+00 0.693147 TRANS. 1.22650E+07 16.322261 ROT. 8.04784E+03 8.993159 VIB. 1.09898E+00 0.094380 TOT. 2.16953E+11 26.102947 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 -1.718 0.000 0.000 5.763 TRANS. 3.718 6.197 -40.462 12.472 20.786 156.496 ROT. 3.718 3.718 -22.294 12.472 12.472 87.244 VIB. 94.391 94.391 93.340 10.293 10.293 3.525 TOTAL 101.828 104.307 28.867 35.236 43.550 253.028 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 -0.411 0.000 0.000 1.377 TRANS. 0.889 1.481 -9.671 2.981 4.968 37.403 ROT. 0.889 0.889 -5.328 2.981 2.981 20.852 VIB. 22.560 22.560 22.309 2.460 2.460 0.842 TOTAL 24.337 24.930 6.899 8.422 10.409 60.475 ......END OF NORMAL COORDINATE ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 107.33% OVERALL TIMING STATISTICS: GLOBAL CPU TIME ELAPSED = 16.0 SECONDS ( 0.3 MIN) RANK 0 WALL CLOCK TIME = 2.6 SECONDS ( 0.0 MIN) JOB CPU UTILIZATION: TOTAL = 623.72%, PER RANK AVERAGE = 104.02% 681439 WORDS OF DYNAMIC MEMORY USED 221950 BYTES OF HEAP MEMORY USED, 97527 BYTES REMAIN IN USE WARNING! THIS VERSION OF FIREFLY IS PROBABLY OUTDATED! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! EXECUTION OF FIREFLY TERMINATED NORMALLY 10:51:52 12-AUG-2021