Gaussian 09 GINC-KIMIK2052 MALVAREZ Bitartekari zentralaren dobletea base handiagoa erabiliz: EM64L-G09RevD.01 15-Feb-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(Cl3FeS)] UB3LYP GenECP Freq #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) freq 5D 7F scf=nosym empiricaldispersion=gd3 194.269 -3 5 AuxInfo=1/1/N:3;4;5;2;1/rA:5S1FeClClCl/rB:s1;s2;s2;s2;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3055.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 32 56 35 35 35 31.9720718 55.9349393 34.9688527 34.9688527 34.9688527 0 0 3 3 3 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= 780 NPrTT= 4608 LenC2= 755 LenP2D= 3184. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 131 RedAO= T EigKep= 2.29D-04 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000041 0.006833 0.003126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.849400e-07 (5D, 7F) 1 3 4 5 6-31+g* 2 sdd 1 16 No pseudopotential on this center. 2 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 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 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 5 5 5 1.00e+00 60 F Grimme-D3 -0.0055787754 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= 137 137 137 137 137 MxSgAt= 5 MxSgA2= 5. 0 0 0 0 0 194.269 AuxInfo=1/1/N:3;4;5;2;1/rA:5S1FeClClCl/rB:s1;s2;s2;s2;/rC:;;;;; 0.000000 2.144924 0.000000 3.787044 2.384507 0.000000 3.788044 2.385336 3.789471 0.000000 3.785832 2.384506 3.792613 3.795519 0.000000 Cl3FeS(3-,5) C1 1 C1 1 C1 1 0 0 0 0 0 194.269 AuxInfo=1/1/N:3;4;5;2;1/rA:5S1FeClClCl/rB:s1;s2;s2;s2;/rC:;;;;; 1.0378964 1.0359148 1.0047814 1 open 1 1 1 -1902.12640336540 -1902.40634024077 -0.279936875365 -1902.54385252112 -0.137512280354 -1901.82984995152 0.714002569597 -1902.51959457224 -0.689744620716 -1902.72071460820 -0.201120035965 -1902.71097014997 0.009744458234 -1902.74600150997 -0.035031359996 -1902.75120551666 -0.005204006691 -1902.75493436831 -0.003728851650 -1902.75644023407 -0.001505865765 -1902.75681444772 -0.000374213647 -1902.75685355877 -0.000039111047 -1902.75686891713 -0.000015358364 -1902.75687370942 -0.000004792290 -1902.75687538115 -0.000001671727 -1902.75687620136 -0.000000820213 -1902.75687691887 -0.000000717510 -1902.75687703904 -0.000000120169 -1902.75687706021 -0.000000021167 -1902.75687706364 -0.000000003430 -1902.75687706462 -0.000000000981 -1902.75687706498 -0.000000000363 -1902.75687706501 -0.000000000032 -1902.75687706502 -0.000000000008 -1902.75687706502 0.000000000005 -1902.75687706500 0.000000000013 -1902.75687706502 -0.000000000020 -1902.75687707 28 7.0203 1.847515967953e+03 -5.513696351701e+03 1.284204283723e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=76842905. IVT= 80065 IEndB= 80065 NGot= 419430400 MDV= 344588374 LenX= 344588374 LenY= 344568052 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.0203 Using compressed storage, NAtomX= 5. Will process 6 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=11111 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= 419430084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=76789434. 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 4.20D-14 5.56D-09 XBig12= 2.88D+03 4.16D+01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 4.20D-14 5.56D-09 XBig12= 4.45D+03 2.15D+01. 15 vectors produced by pass 2 Test12= 4.20D-14 5.56D-09 XBig12= 8.69D+02 3.82D+00. 15 vectors produced by pass 3 Test12= 4.20D-14 5.56D-09 XBig12= 7.50D+01 1.65D+00. 15 vectors produced by pass 4 Test12= 4.20D-14 5.56D-09 XBig12= 3.27D+00 5.36D-01. 15 vectors produced by pass 5 Test12= 4.20D-14 5.56D-09 XBig12= 8.51D-02 6.00D-02. 15 vectors produced by pass 6 Test12= 4.20D-14 5.56D-09 XBig12= 1.27D-03 8.87D-03. 15 vectors produced by pass 7 Test12= 4.20D-14 5.56D-09 XBig12= 1.55D-05 1.21D-03. 10 vectors produced by pass 8 Test12= 4.20D-14 5.56D-09 XBig12= 1.32D-07 7.04D-05. 5 vectors produced by pass 9 Test12= 4.20D-14 5.56D-09 XBig12= 9.48D-10 6.34D-06. 3 vectors produced by pass 10 Test12= 4.20D-14 5.56D-09 XBig12= 9.05D-12 5.29D-07. 3 vectors produced by pass 11 Test12= 4.20D-14 5.56D-09 XBig12= 1.36D-13 6.36D-08. 2 vectors produced by pass 12 Test12= 4.20D-14 5.56D-09 XBig12= 2.12D-15 9.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 143 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 606.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 591.202 -3.247 589.936 -0.823 0.208 637.174 585.044 -0.336 584.696 -2.779 -0.685 697.921 1 2 3 4 5 S Fe Cl Cl Cl 33 57 35 35 35 0.08461 0.00037 0.06702 0.06693 0.06703 7.26571 0.01331 7.34645 7.33630 7.34756 2.59259 0.00475 2.62139 2.61778 2.62179 2.42358 0.00444 2.45051 2.44713 2.45088 1 2 3 4 5 0.384497 0.339530 -0.083650 0.020763 0.105123 0.385541 0.339846 0.118945 0.013967 -0.091355 -0.770038 -0.679377 -0.035295 -0.034729 -0.013769 1 2 3 4 5 -0.000767 0.000015 0.069786 -0.122762 0.052999 0.031062 0.026955 -0.072646 -0.183185 0.258811 0.007381 0.007285 -0.250409 0.185331 0.065400 -0.0269 -0.0064 0.9996 0.7806 0.6245 0.025 -0.6244 0.781 -0.0118 -0.7709 0.3849 0.386 -31.607 15.78 15.827 -11.278 5.631 5.648 -10.543 5.264 5.279 1 S 33 -0.0264 -0.0071 0.9996 -0.4255 0.905 -0.0048 0.9046 0.4254 0.027 -0.6801 0.3398 0.3403 -11.775 5.883 5.892 -4.202 2.099 2.103 -3.928 1.962 1.965 2 Fe 57 0.1399 0.5667 0.8119 0.9619 -0.2723 0.0243 0.2348 0.7776 -0.5832 -0.2226 -0.1052 0.3278 -11.65 -5.508 17.158 -4.157 -1.965 6.122 -3.886 -1.837 5.723 3 Cl 35 0.3933 -0.4322 0.8115 0.7157 0.698 0.0249 -0.5771 0.571 0.5839 -0.2222 -0.1053 0.3276 -11.632 -5.512 17.144 -4.151 -1.967 6.117 -3.88 -1.839 5.719 4 Cl 35 (Enter /mnt/data/applications/G09/g09/l716.exe) PT532.100S 2017-02-15T16:39:12.000+01:00 3.29239814e-02 7.48661752e-03 -1.19544366e+00 5.91201624e+02 -3.24666716e+00 5.89935683e+02 -8.22845214e-01 2.08297705e-01 6.37174451e+02 -9.2770 -5.8094 -0.0031 -0.0027 -0.0023 4.1148 84.9100 85.5219 114.6315 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 84.8963 85.5139 114.6314 115.8250 116.1159 234.1831 246.1780 246.5413 431.0988 34.7777 34.7280 37.4716 36.6286 36.6040 36.1354 42.6404 42.6854 38.4052 0.1477 0.1496 0.2901 0.2895 0.2908 1.1676 1.5225 1.5287 4.2053 0.1048 0.1087 3.3396 0.0856 0.0898 5.3117 24.2145 23.9413 18.5241 16 26 17 17 17 0.17 0.32 0.01 0.05 0.09 0.00 -0.06 0.29 0.35 -0.47 -0.34 -0.13 0.29 -0.38 -0.24 -0.33 0.18 -0.01 -0.08 0.04 0.00 0.58 -0.10 0.09 -0.04 0.31 -0.35 -0.10 -0.44 0.26 -0.04 0.01 0.40 0.01 -0.01 0.38 -0.10 -0.34 -0.33 -0.23 0.24 -0.35 0.36 0.10 -0.30 0.09 0.63 0.00 -0.05 -0.37 -0.01 -0.12 -0.25 0.38 0.29 0.03 -0.22 -0.16 0.23 -0.14 0.63 -0.09 0.04 -0.37 0.05 0.01 0.26 -0.13 0.04 -0.05 0.29 0.28 -0.20 -0.16 -0.37 -0.01 -0.01 0.31 -0.01 0.04 0.26 0.12 0.42 -0.21 0.36 -0.36 -0.24 -0.45 -0.11 -0.25 -0.03 -0.01 -0.01 0.53 0.28 0.01 -0.14 -0.41 0.17 -0.14 0.11 0.07 -0.54 -0.14 -0.25 0.02 -0.03 -0.03 -0.29 0.53 -0.02 -0.11 -0.45 0.19 0.38 -0.39 -0.21 0.18 0.02 0.08 -0.02 -0.01 0.85 0.01 0.00 -0.52 0.00 -0.01 0.02 -0.01 0.01 0.02 0.01 0.00 0.02 298.150 1.00000 1 2 3 4 5 16 26 17 17 17 31.97207 55.93494 34.96885 34.96885 34.96885 192.81357 1738.84519 1742.17149 1796.15315 0.99997 7.2E-4 -0.00825 -7.4E-4 1.0 -0.00243 0.00825 0.00244 0.99996 asymmetric 1 0.04981 0.04972 0.04822 1.03790 1.03591 1.00478 10018.6 122.15 123.04 164.93 166.65 167.06 336.94 354.19 354.72 620.25 0.003816 0.012064 0.013008 -0.033660 -1902.753061 -1902.744813 -1902.743869 -1902.790537 7.570 22.419 98.221 0.000 0.000 3.198 0.889 2.981 41.675 0.889 2.981 30.077 5.793 16.457 23.271 1 0.601 1.960 3.774 2 0.601 1.959 3.760 3 0.608 1.937 3.189 4 0.608 1.936 3.169 5 0.608 1.936 3.164 6 0.654 1.789 1.847 7 0.661 1.769 1.758 8 0.661 1.769 1.755 9 0.792 1.403 0.855 0.303787e+16 15.482569 35.649932 0.172884e+18 17.237754 39.691396 0.691422e+01 0.839743 1.933580 1 0.242393e+01 0.384520 0.885390 2 0.240618e+01 0.381328 0.878041 3 0.178491e+01 0.251615 0.579365 4 0.176604e+01 0.247001 0.568741 5 0.176150e+01 0.245883 0.566167 6 0.839494e+00 -0.075983 -0.174956 7 0.794234e+00 -0.100052 -0.230377 8 0.792929e+00 -0.100766 -0.232022 9 0.403827e+00 -0.393805 -0.906769 0.393485e+03 2.594929 5.975044 1 0.297496e+01 0.473481 1.090231 2 0.295758e+01 0.470937 1.084372 3 0.235361e+01 0.371735 0.855952 4 0.233546e+01 0.368372 0.848208 5 0.233109e+01 0.367559 0.846336 6 0.147711e+01 0.169414 0.390089 7 0.143851e+01 0.157914 0.363610 8 0.143741e+01 0.157580 0.362842 9 0.114271e+01 0.057936 0.133403 0.500000e+01 0.698970 1.609438 0.105235e+09 8.022162 18.471710 0.835014e+06 5.921694 13.635204 agoa erabiliz: ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -101.10559 -101.10551 -101.10550 -88.43272 -9.03546 -9.03537 -9.03536 -7.50844 -6.79456 -6.79447 -6.79446 -6.79166 -6.79157 -6.79157 -6.79131 -6.79122 -6.79122 -5.46967 -5.46967 -5.46813 -3.40780 -2.04424 -2.04422 -2.02206 -0.39174 -0.38597 -0.38589 -0.26490 -0.05984 -0.05983 -0.04482 -0.04480 -0.04441 0.01057 0.05994 0.06002 0.07067 0.08471 0.08477 0.09086 0.09402 0.09411 0.13805 0.14815 0.14818 0.23957 0.31656 0.32288 0.32292 0.35181 0.38155 0.38830 0.38830 0.39870 0.39876 0.42301 0.42324 0.42326 0.43434 0.45366 0.45374 0.45790 0.47377 0.49136 0.49154 0.49496 0.52495 0.52503 0.53511 0.57829 0.60100 0.60115 0.64325 0.64343 0.66178 0.86665 0.91689 0.91692 0.96137 0.96144 0.97725 1.00029 1.02722 1.02726 1.04513 1.06220 1.06244 1.08798 1.11739 1.11752 1.16010 1.16655 1.16663 1.19744 1.19756 1.21642 1.23470 1.23477 1.26683 1.26692 1.27361 1.28428 1.31005 1.31010 1.32897 1.32917 1.32925 1.40358 1.40389 1.41350 1.47222 1.47249 1.48016 1.73256 1.73286 1.78278 2.55942 2.56017 2.58330 3.05041 5.20085 5.20582 5.22154 5.22159 5.22365 5.22379 5.23785 40.05732 40.05771 40.08730 55.99584 -101.10470 -101.10462 -101.10461 -88.42884 -9.03460 -9.03451 -9.03450 -7.50465 -6.79289 -6.79280 -6.79279 -6.79054 -6.79045 -6.79045 -6.79038 -6.79030 -6.79029 -5.46455 -5.46297 -5.46297 -3.18866 -1.80768 -1.80766 -1.80575 -0.38602 -0.37993 -0.37984 -0.23477 0.02189 0.04864 0.04873 0.07270 0.07287 0.07291 0.08504 0.08514 0.09616 0.10181 0.14829 0.14832 0.21585 0.27280 0.27285 0.28124 0.28127 0.29160 0.31717 0.32124 0.32133 0.36054 0.38760 0.39472 0.39476 0.40573 0.40577 0.42987 0.42988 0.43092 0.44068 0.46064 0.46065 0.46559 0.48815 0.49675 0.49695 0.51163 0.53938 0.53953 0.55120 0.58575 0.61717 0.61733 0.65614 0.65633 0.67596 0.88368 0.93072 0.93076 0.97218 0.97225 0.98986 1.00705 1.03181 1.03184 1.04774 1.07076 1.07105 1.09421 1.12476 1.12486 1.16486 1.19150 1.19156 1.23049 1.23057 1.24378 1.25953 1.25958 1.27585 1.27592 1.27924 1.28818 1.32127 1.32129 1.33444 1.35036 1.35060 1.42162 1.42198 1.43374 1.49525 1.50857 1.50879 1.76662 1.76692 1.82411 2.67575 2.67646 2.68738 3.16407 5.37965 5.38015 5.38017 5.38385 5.38393 5.38489 5.39842 40.34021 40.34036 40.34078 56.08143 5-A. 0.0837 0.0190 -3.0385 3.0397 -165.5590 -165.5232 -166.3362 0.0130 0.0377 0.0101 0.2471 0.2829 -0.5301 0.0130 0.0377 0.0101 6.1259 -3.6963 -78.4656 -3.8740 4.2229 -18.3046 1.1696 0.3256 -18.5874 0.0637 -2817.6007 -2816.2406 -2785.8056 0.2646 -2.1351 0.1170 2.1766 -0.4205 0.0260 -939.1773 -937.9729 -937.3963 -2.1736 2.4294 -0.0468 (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) 0 5-A -1902.7568771 7.020335 0. 6.022316 4.709E-9 4.133E-5 0.0038159 0.0120637 C01 [X(Cl3Fe1S1)] -1.1959156 0.0009459 -0.0032367 -1.1062838 -0.0009063 0.0036143 0.0023764 -0.6737076 0.0028328 -0.0043984 0.0031752 -0.6768848 -0.2501444 0.0008658 -0.0050919 -0.0029397 -0.0413459 0.0000638 0.0029489 -0.000506 -0.0439841 -0.5485469 0.129744 0.2356116 0.1613935 -0.6337291 -0.2153042 0.2888414 -0.2152145 -0.8944129 -0.5491392 0.1380702 -0.2310621 0.1684998 -0.6395476 0.2248724 -0.2810448 0.2241749 -0.8753857 -0.5458857 -0.2677736 -0.0030719 -0.3293301 -1.0116698 -0.0124647 -0.006347 -0.0116296 -0.5093324 637.1773428|0.5581608|589.6855293|0.5929844|-3.1759493|591.4488861 0.14475501 -0.00004680 0.00701655 0.00019613 -0.00003131 0.00699183 -0.13291422 0.00006232 -0.00019182 0.17197077 0.00007499 -0.00741229 0.00000433 0.00001269 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0.00063344 -0.00390736 0.00341212 0.01664833 0.04315690 -0.00009336 -0.00002822 0.00088380 -0.00010282 -0.00019867 -0.00554995 -0.00063640 -0.00296048 -0.00029316 0.00065143 0.00284816 -0.00000320 0.00018115 0.00033922 0.00496251 0.00001377 0.00000150 0.00000097 -0.00000967 -0.00004094 0.00004102 -0.00002197 -0.00002787 -0.00007626 0.00002191 0.00009052 -0.00003332 -0.00000405 -0.00002321 0.00006759 -0.000013770 -0.000001498 -0.000000972 0.000009671 0.000040937 -0.000041016 0.000021965 0.000027867 0.000076260 -0.000021912 -0.000090517 0.000033318 0.000004046 0.000023211 -0.000067590 194.269 AuxInfo=1/1/N:3;4;5;2;1/rA:5S1FeClClCl/rB:s1;s2;s2;s2;/rC:;;;;;