Gaussian 09 GINC-KIMIK2053 MALVAREZ Bitartekari zentralaren dobletea basehandiagoa erabiliz: EM64L-G09RevD.01 15-Feb-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 12 C1[X(Cl3FeHS)] UB3LYP GenECP Freq #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) freq 5D 7F scf=nosym empiricaldispersion=gd3 194.269 -1 6 AuxInfo=1/1/N:4;5;6;3;1/rA:6SHFeClClCl/rB:s1;s1;s3;s3;s3;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10660.inp" -scrdir="/scratch/" mem=3200mb nproc=4 #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) freq 5D 7F scf=nosym em 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,124=31,140=1/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,8=3,13=1,38=5,98=1/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 Bitartekari zentralaren dobletea base handiagoa erabiliz: 1 2 3 4 5 6 32 1 56 35 35 35 31.9720718 1.0078250 55.9349393 34.9688527 34.9688527 34.9688527 0 1 0 3 3 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 4997 LenC2= 836 LenP2D= 3507. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 133 RedAO= T EigKep= 1.91D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000012 0.002642 0.001060 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.159803e-08 (5D, 7F) 2 1 4 5 6 6-31+g* 3 sdd 1 16 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 26 16 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 20.9300000 9.4450000 253.74958800 37.92284500 0.00000000 0.00000000 P - F 2 2 21.7600000 9.1780000 161.03681200 27.65129800 0.00000000 0.00000000 D - F 2 2 25.9000000 8.8350000 -24.43127600 -1.43425100 0.00000000 0.00000000 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 6 6 6 1.00e+00 60 F Grimme-D3 -0.0075997087 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 6 MxSgA2= 6. 0 0 0 0 0 0 194.269 AuxInfo=1/1/N:4;5;6;3;1/rA:6SHFeClClCl/rB:s1;s1;s3;s3;s3;/rC:;;;;;; 0.000000 1.353899 0.000000 2.305997 2.745715 0.000000 3.714980 3.633021 2.252222 0.000000 3.633778 4.621061 2.242406 3.726837 0.000000 3.714864 3.632279 2.252198 3.651744 3.726890 0.000000 Cl3FeHS(1-,6) C1 1 C1 1 C1 1 0 0 0 0 0 0 194.269 AuxInfo=1/1/N:4;5;6;3;1/rA:6SHFeClClCl/rB:s1;s1;s3;s3;s3;/rC:;;;;;; 1.1019123 1.0640019 1.0470724 1 open 1 1 1 -1903.50167029183 -1903.52474447296 -0.023074181128 -1903.56994881502 -0.045204342062 -1903.58153168076 -0.011582865737 -1903.60044040351 -0.018908722759 -1903.60235012805 -0.001909724537 -1903.60240834338 -0.000058215330 -1903.60241388258 -0.000005539198 -1903.60241976215 -0.000005879567 -1903.60242075708 -0.000000994936 -1903.60242092669 -0.000000169613 -1903.60242095115 -0.000000024453 -1903.60242095777 -0.000000006626 -1903.60242095849 -0.000000000713 -1903.60242095855 -0.000000000068 -1903.60242095854 0.000000000011 -1903.60242095856 -0.000000000013 -1903.60242096 17 8.7645 1.848005679584e+03 -5.550431316605e+03 1.290790425875e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=81503712. IVT= 81799 IEndB= 81799 NGot= 419430400 MDV= 339933770 LenX= 339933770 LenY= 339912880 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.7645 Using compressed storage, NAtomX= 6. Will process 7 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 419430070 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=81450720. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 19 vectors produced by pass 0 Test12= 3.66D-14 4.76D-09 XBig12= 3.60D+02 8.57D+00. AX will form 19 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 3.66D-14 4.76D-09 XBig12= 1.40D+02 2.85D+00. 18 vectors produced by pass 2 Test12= 3.66D-14 4.76D-09 XBig12= 3.86D+01 1.40D+00. 18 vectors produced by pass 3 Test12= 3.66D-14 4.76D-09 XBig12= 1.85D+00 3.36D-01. 18 vectors produced by pass 4 Test12= 3.66D-14 4.76D-09 XBig12= 9.99D-02 6.25D-02. 18 vectors produced by pass 5 Test12= 3.66D-14 4.76D-09 XBig12= 1.18D-03 5.87D-03. 18 vectors produced by pass 6 Test12= 3.66D-14 4.76D-09 XBig12= 1.45D-05 7.76D-04. 18 vectors produced by pass 7 Test12= 3.66D-14 4.76D-09 XBig12= 1.28D-07 5.63D-05. 8 vectors produced by pass 8 Test12= 3.66D-14 4.76D-09 XBig12= 9.70D-10 4.15D-06. 3 vectors produced by pass 9 Test12= 3.66D-14 4.76D-09 XBig12= 7.25D-12 4.27D-07. 3 vectors produced by pass 10 Test12= 3.66D-14 4.76D-09 XBig12= 5.15D-14 3.53D-08. 2 vectors produced by pass 11 Test12= 3.66D-14 4.76D-09 XBig12= 8.82D-16 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.69D-15 Solved reduced A of dimension 161 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.640 4.335 122.007 -0.019 -0.062 105.738 161.024 6.904 175.021 -0.024 -0.077 151.186 1 2 3 4 5 6 S H Fe Cl Cl Cl 33 1 57 35 35 35 0.09489 0.00115 0.00035 0.08451 0.08284 0.08452 6.51834 1.03205 0.01029 7.41133 7.26421 7.41148 2.32591 0.36826 0.00367 2.64455 2.59205 2.64460 2.17428 0.34426 0.00343 2.47216 2.42308 2.47220 1 2 3 4 5 6 -0.649957 -0.010999 0.194173 -0.002537 0.127353 -0.002444 0.441517 0.047436 -0.172734 -0.121846 0.057521 -0.123662 0.208440 -0.036437 -0.021439 0.124382 -0.184875 0.126106 1 2 3 4 5 6 0.275147 -0.024968 -0.115588 0.066861 -0.144710 0.065359 -0.000666 0.000077 0.000326 0.212056 0.000526 -0.212558 -0.000872 -0.000278 0.000502 0.133160 -0.000889 -0.131331 0.9729 -0.2314 5.0E-4 3.0E-4 0.0034 1.0 0.2314 0.9729 -0.0034 -0.7154 0.2084 0.507 -29.331 8.546 20.785 -10.466 3.049 7.417 -9.784 2.851 6.933 1 S 33 3.0E-4 0.0034 1.0 0.9381 0.3462 -0.0015 -0.3462 0.9381 -0.0031 -0.0364 -0.0202 0.0567 -19.441 -10.785 30.227 -6.937 -3.848 10.786 -6.485 -3.598 10.083 2 H 1 0.2774 0.9607 -0.0031 2.0E-4 0.0032 1.0 0.9607 -0.2774 7.0E-4 -0.2061 -0.0214 0.2276 -3.568 -0.371 3.94 -1.273 -0.132 1.406 -1.19 -0.124 1.314 3 Fe 57 0.3779 0.7332 -0.5653 0.7413 -0.6054 -0.2897 0.5547 0.3096 0.7723 -0.1901 -0.14 0.3301 -9.947 -7.327 17.275 -3.549 -2.615 6.164 -3.318 -2.444 5.762 4 Cl 35 0.0 0.0037 1.0 0.6187 0.7857 -0.0029 0.7857 -0.6186 0.0023 -0.1849 -0.0564 0.2413 -9.676 -2.953 12.629 -3.453 -1.054 4.506 -3.228 -0.985 4.213 5 Cl 35 (Enter /mnt/data/applications/G09/g09/l716.exe) PT544.900S 2017-02-15T16:39:54.000+01:00 -1.49607860e-01 3.78687113e-01 -1.15247744e-03 1.08639916e+02 4.33546488e+00 1.22006689e+02 -1.93774618e-02 -6.18138799e-02 1.05738218e+02 -10.7552 -1.0090 -0.0028 0.0022 0.0036 2.9480 51.8875 97.2925 115.0795 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A 51.6012 97.2925 115.0756 119.0525 123.5901 143.3041 304.6598 349.2979 351.5142 362.2927 605.2850 2661.5257 2.0851 23.3359 7.3154 21.5146 32.2744 2.4363 29.0285 28.1448 41.3721 32.0717 1.0706 1.0378 0.0033 0.1301 0.0571 0.1797 0.2905 0.0295 1.5875 2.0232 3.0119 2.4802 0.2311 4.3315 7.7916 0.0120 0.0498 2.2908 2.5073 13.0568 2.7895 86.4131 103.1822 112.3181 5.8128 14.0852 16 1 26 17 17 17 0.00 0.00 0.09 0.00 0.00 0.98 0.00 0.00 -0.01 0.03 -0.09 -0.01 0.00 0.00 -0.08 -0.03 0.09 -0.01 0.41 -0.18 0.00 0.54 0.19 0.00 -0.03 -0.05 0.00 -0.29 -0.08 0.18 0.25 0.39 0.00 -0.29 -0.08 -0.18 0.00 0.00 -0.06 0.00 0.00 -0.91 0.00 0.00 0.15 0.18 -0.02 0.05 0.00 0.00 -0.27 -0.18 0.02 0.05 0.33 -0.04 0.00 0.49 0.45 0.00 -0.27 0.12 0.00 0.18 -0.19 -0.24 -0.25 0.21 0.00 0.19 -0.19 0.24 0.12 0.38 0.00 0.12 0.37 -0.01 0.14 0.35 0.00 -0.05 -0.33 0.32 -0.24 -0.24 0.00 -0.05 -0.34 -0.32 0.00 0.00 0.16 0.00 0.00 -0.98 0.00 0.00 -0.05 -0.03 -0.08 -0.01 0.00 0.00 -0.02 0.03 0.08 -0.01 0.11 0.44 0.00 0.09 0.38 0.00 0.01 0.01 0.00 -0.25 -0.10 -0.38 0.38 -0.24 0.00 -0.25 -0.10 0.38 0.14 0.58 0.00 0.14 0.54 0.00 -0.17 -0.45 -0.01 0.12 0.05 0.17 -0.09 0.07 0.00 0.11 0.05 -0.16 0.00 0.01 -0.01 0.00 0.01 -0.17 0.00 -0.01 0.59 -0.30 -0.11 -0.45 0.00 0.00 -0.02 0.30 0.11 -0.46 0.03 0.08 0.00 -0.16 -0.48 0.00 0.49 -0.18 0.00 -0.15 -0.04 -0.19 -0.50 0.31 0.00 -0.15 -0.04 0.20 -0.03 -0.02 0.00 0.31 0.95 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.94 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 298.150 1.00000 1 2 3 4 5 6 16 1 26 17 17 17 31.97207 1.00783 55.93494 34.96885 34.96885 34.96885 193.82139 1637.82650 1696.18234 1723.60684 0.99967 -8.0E-5 -0.02579 0.02579 0.00519 0.99965 -5.0E-5 0.99999 -0.00519 asymmetric 1 0.05288 0.05106 0.05025 1.10191 1.06400 1.04707 31608.3 74.24 139.98 165.57 171.29 177.82 206.18 438.34 502.56 505.75 521.26 870.87 3829.34 0.012039 0.020834 0.021779 -0.026132 -1903.590382 -1903.581587 -1903.580642 -1903.628553 13.074 24.984 100.837 0.000 0.000 3.561 0.889 2.981 41.691 0.889 2.981 29.950 11.296 19.023 25.636 1 0.596 1.977 4.755 2 0.603 1.951 3.508 3 0.608 1.937 3.181 4 0.609 1.933 3.116 5 0.610 1.929 3.043 6 0.616 1.910 2.759 7 0.696 1.665 1.391 8 0.727 1.577 1.169 9 0.728 1.572 1.159 10 0.736 1.550 1.112 11 0.964 1.021 0.441 0.104710e+13 12.019988 27.677045 0.361004e+18 17.557512 40.427665 0.210060e-02 -2.677657 -6.165533 1 0.400554e+01 0.602661 1.387678 2 0.211048e+01 0.324381 0.746915 3 0.177784e+01 0.249893 0.575399 4 0.171691e+01 0.234747 0.540525 5 0.165212e+01 0.218040 0.502057 6 0.141763e+01 0.151564 0.348989 7 0.622580e+00 -0.205805 -0.473883 8 0.528442e+00 -0.277003 -0.637823 9 0.524354e+00 -0.280375 -0.645588 10 0.505145e+00 -0.296584 -0.682910 11 0.245351e+00 -0.610211 -1.405064 0.724215e+03 2.859867 6.585088 1 0.453662e+01 0.656733 1.512183 2 0.266890e+01 0.426332 0.981666 3 0.234681e+01 0.370478 0.853058 4 0.228823e+01 0.359500 0.827779 5 0.222612e+01 0.347548 0.800260 6 0.200322e+01 0.301730 0.694758 7 0.129850e+01 0.113443 0.261211 8 0.122750e+01 0.089020 0.204977 9 0.122453e+01 0.087970 0.202559 10 0.121075e+01 0.083056 0.191243 11 0.105695e+01 0.024056 0.055391 0.600000e+01 0.778151 1.791759 0.106062e+09 8.025558 18.479530 0.783314e+06 5.893936 13.571289 agoa erabiliz: ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -101.36153 -101.35738 -101.35737 -88.71391 -9.29245 -9.28820 -9.28819 -7.79248 -7.05172 -7.04871 -7.04833 -7.04766 -7.04765 -7.04429 -7.04428 -7.04404 -7.04403 -5.75566 -5.75213 -5.74942 -3.69402 -2.32727 -2.32192 -2.31832 -0.65401 -0.64664 -0.64387 -0.58110 -0.34136 -0.33809 -0.33553 -0.33074 -0.32940 -0.27028 -0.24462 -0.19716 -0.19457 -0.18879 -0.16619 -0.16473 -0.16017 -0.15530 -0.15295 -0.12924 -0.12030 0.08507 0.12814 0.13813 0.14143 0.15437 0.16582 0.18131 0.18930 0.19003 0.20212 0.20216 0.22718 0.23132 0.23544 0.24190 0.24746 0.25085 0.25466 0.25494 0.27403 0.27862 0.28245 0.28924 0.29350 0.30975 0.35368 0.35516 0.37132 0.39976 0.40683 0.44236 0.59942 0.64023 0.66575 0.71260 0.72376 0.73386 0.75581 0.79303 0.79419 0.81252 0.81674 0.82091 0.83495 0.86962 0.87536 0.89908 0.90591 0.92116 0.94361 0.94980 0.95496 0.96299 0.97171 0.98284 0.98313 1.01647 1.02788 1.05277 1.05800 1.07398 1.07740 1.08035 1.16033 1.16749 1.17183 1.23945 1.24380 1.25589 1.33610 1.49374 1.54494 1.54631 2.28779 2.29653 2.30980 2.78864 4.93016 4.93232 4.93463 4.93493 4.93611 4.93904 4.94831 39.77782 39.78323 39.78917 55.72050 -101.35972 -101.35565 -101.35564 -88.71198 -9.29073 -9.28655 -9.28654 -7.79057 -7.04892 -7.04617 -7.04605 -7.04479 -7.04478 -7.04203 -7.04202 -7.04187 -7.04187 -5.75429 -5.74853 -5.74604 -3.46790 -2.08633 -2.08516 -2.08467 -0.64259 -0.63461 -0.63193 -0.56808 -0.26852 -0.23692 -0.21032 -0.20877 -0.18316 -0.18315 -0.17923 -0.17301 -0.16869 -0.16125 -0.14852 -0.11540 0.00466 0.00542 0.01296 0.01346 0.01437 0.08572 0.12958 0.13886 0.14235 0.15791 0.17191 0.18261 0.19125 0.19204 0.20341 0.20360 0.22843 0.23232 0.23871 0.24252 0.25847 0.26134 0.26410 0.27306 0.28114 0.28268 0.28633 0.29812 0.30025 0.31878 0.35886 0.37076 0.38268 0.41265 0.41923 0.45299 0.61125 0.64488 0.67283 0.72000 0.73653 0.74543 0.76494 0.79901 0.79948 0.81736 0.82630 0.82885 0.84493 0.87825 0.88360 0.90700 0.92534 0.92758 0.96296 0.96954 0.97874 0.99556 0.99628 0.99663 1.00056 1.02647 1.03724 1.07025 1.07153 1.08658 1.09079 1.09436 1.17845 1.19275 1.19576 1.26081 1.27813 1.28635 1.34388 1.53078 1.57940 1.58134 2.40302 2.41188 2.42386 2.90436 5.10024 5.10258 5.10364 5.10701 5.10954 5.11075 5.11235 40.05937 40.06225 40.07338 55.80705 6-A. -0.3803 0.9625 -0.0029 1.0349 -83.9600 -80.9842 -85.5659 -2.5394 0.0078 -0.0159 -0.4566 2.5192 -2.0626 -2.5394 0.0078 -0.0159 -5.6328 -18.5037 0.0102 -16.2664 7.0122 -0.0296 13.0050 -0.3859 0.0653 0.1020 -725.4717 -732.7279 -697.4223 2.6226 -0.0101 -33.8203 0.0574 0.0896 0.0356 -244.4630 -242.4656 -237.9298 0.0009 0.0501 -8.8918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 6-A -1903.602421 8.764495 0. 8.750064 3.663E-9 1.192E-5 0.012039 0.0208343 C01 [X(Cl3Fe1H1S1)] 0.3336078 -0.0904106 0.2152197 -1.0283189 -0.0414555 -0.0258345 -0.0525025 -0.2969597 -0.1197039 -0.0056214 -0.1182155 -0.1438467 0.0424166 -0.0334727 0.0485833 0.0078177 0.0642568 0.1106479 -0.0266857 0.10455 -0.0701562 1.405484 0.0094945 -0.0381533 0.0179671 1.5575429 -0.0228191 -0.0540214 -0.0241126 1.5793582 -0.5256053 0.1798647 0.2881525 0.2160139 -0.5543034 -0.3366382 0.3935728 -0.3421719 -0.9650188 -0.456556 0.135874 -0.2648944 0.1685052 -0.5268705 0.3562803 -0.3243647 0.3512535 -1.0363593 -0.4374204 -0.250305 -0.0078537 -0.3578013 -1.2436662 0.0122329 0.0171204 0.0286966 -0.3639772 123.1447463|1.5525203|106.2536404|-0.1826706|-0.7019926|106.986437 0.10245239 -0.00130971 0.06843968 0.01653061 -0.10834962 0.20923666 -0.01209056 0.00736297 -0.01505810 0.01603027 0.01157476 -0.05918099 0.10718719 -0.01173436 0.05868681 -0.02273516 0.10654692 -0.19912220 0.02377535 -0.10804466 0.20106017 -0.07683979 -0.00495772 -0.00160720 -0.00355700 0.00044095 -0.00130132 0.12712369 -0.00886547 -0.00793399 0.00116328 0.00471056 -0.00064029 0.00135096 -0.00097078 0.13558802 0.00551310 0.00175398 -0.00892852 -0.00908867 0.00070467 -0.00295226 0.00112167 -0.00761710 0.14548910 -0.00600232 0.00279165 0.00467110 0.00052312 -0.00092232 0.00001309 -0.01858729 0.01312979 0.02322603 0.02028599 0.00263232 0.00054760 0.00008246 0.00002180 0.00027734 -0.00013844 0.01309230 -0.02336254 -0.02824499 -0.01527284 0.02614753 0.00564490 -0.00050709 -0.00042915 0.00044859 0.00002339 0.00025072 0.02329524 -0.02789956 -0.05897106 -0.02831660 0.03359104 0.06606647 -0.00303940 0.00211558 -0.00431681 -0.00134071 0.00012064 -0.00053287 -0.01525446 0.01101853 -0.02121420 0.00185747 -0.00133324 -0.00020320 0.01625563 0.00265975 0.00002505 0.00031568 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