Gaussian 09 GINC-KIMIK2124 CBGUSER 000009636 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 245.9178859999999 0 1 AuxInfo=1/0/N:8,7,4,5,6,2,3,1/E:(3,4,5)(6,7)/rA:8IFFFFFCC/rB:;;;;;s1s2s3;s4s5s6s7;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21684.inp" -scrdir="/scratch/" chk=000009636.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000009636 1 2 3 4 5 6 7 8 127 19 19 19 19 19 12 12 126.9004000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 5 1 1 1 1 1 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 1 2 3 4 5 6 7 7 7 7 8 8 8 8 2.0858 1.3585 1.3585 1.3501 1.3502 1.3526 1.5062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 2 3 8 3 8 8 5 6 7 6 7 7 109.1539 109.1567 114.0322 106.442 108.8863 108.8953 108.0221 107.4259 111.7334 107.4191 111.7407 110.2996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 5 6 4 5 6 4 5 6 -177.8408 -56.6746 62.7404 60.0024 -178.8313 -59.4164 -55.674 65.4923 -175.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 38 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F 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= 1128 NPrTT= 5931 LenC2= 1096 LenP2D= 4261. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 81 RedAO= T EigKep= 4.34D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00524 0.08499 0.08726 0.08956 0.09506 0.14305 0.24025 0.24969 0.25000 0.25171 0.25625 0.28439 0.33316 0.41554 0.53239 0.53797 0.54903 0.57583 RFO step: Lambda=-3.49720296D-07. 1 2 0.00144738 0.00000095 0.00000092 0.00000027 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 4.14926 2.66598 2.66598 2.64906 2.64598 2.64656 2.95819 1.92073 1.92061 1.97587 1.87696 1.88324 1.88330 1.88632 1.88632 1.92740 1.89388 1.93467 1.93375 -3.13519 -1.04515 1.05856 1.01801 3.10805 -1.07143 -1.00530 1.08474 -3.09474 -0.00014 0.00013 0.00010 -0.00019 -0.00010 -0.00027 -0.00003 -0.00009 -0.00009 0.00008 -0.00001 0.00006 0.00004 0.00006 0.00002 -0.00004 -0.00001 -0.00006 0.00003 0.00000 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00005 -0.00072 0.00018 0.00016 0.00004 0.00004 -0.00012 -0.00031 -0.00004 -0.00004 0.00024 -0.00017 0.00001 -0.00003 -0.00028 -0.00025 0.00012 -0.00008 0.00009 0.00037 -0.00095 -0.00117 -0.00096 -0.00107 -0.00129 -0.00108 -0.00086 -0.00108 -0.00087 -0.00056 0.00022 0.00018 -0.00025 -0.00013 -0.00043 -0.00012 -0.00029 -0.00032 0.00018 0.00024 0.00017 0.00004 0.00057 0.00045 -0.00017 -0.00011 -0.00052 -0.00018 -0.00115 -0.00088 -0.00149 -0.00102 -0.00075 -0.00136 -0.00141 -0.00114 -0.00175 -0.00128 0.00040 0.00034 -0.00021 -0.00009 -0.00055 -0.00042 -0.00033 -0.00036 0.00042 0.00007 0.00019 0.00001 0.00029 0.00021 -0.00005 -0.00019 -0.00043 0.00019 -0.00210 -0.00205 -0.00245 -0.00209 -0.00204 -0.00244 -0.00227 -0.00222 -0.00262 4.14798 2.66638 2.66632 2.64885 2.64589 2.64601 2.95777 1.92040 1.92026 1.97629 1.87702 1.88343 1.88331 1.88661 1.88652 1.92735 1.89369 1.93424 1.93394 -3.13729 -1.04719 1.05611 1.01592 3.10601 -1.07387 -1.00757 1.08253 -3.09735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000086 0.003466 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.078988e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 4 5 6 7 7 7 7 8 8 8 8 2.1957 1.4108 1.4108 1.4018 1.4002 1.4005 1.5654 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 2 3 8 3 8 8 5 6 7 6 7 7 110.0494 110.0431 113.2087 107.5418 107.9019 107.9049 108.0783 108.078 110.4319 108.5112 110.8486 110.7956 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 1 1 1 2 2 2 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 5 6 4 5 6 4 5 -179.633 -59.8825 60.651 58.3274 178.078 -61.3885 -57.5994 62.1511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 245.9178859999999 AuxInfo=1/0/N:8,7,4,5,6,2,3,1/E:(3,4,5)(6,7)/rA:8IFFFFFCC/rB:;;;;;s1s2s3;s4s5s6s7;/rC:;;;;;;;; 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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.34731 -24.34689 -24.34484 -24.34280 -24.34270 -10.19775 -10.15034 -1.27653 -1.23270 -1.17996 -1.17733 -1.16480 -0.78419 -0.70592 -0.63439 -0.59237 -0.58348 -0.57561 -0.54180 -0.50648 -0.44798 -0.43958 -0.43742 -0.41799 -0.40757 -0.40550 -0.39455 -0.38933 -0.38472 -0.34659 -0.27958 -0.27737 -0.11205 -0.02621 0.00625 0.03365 0.03767 0.03956 0.08179 0.11687 0.12107 0.15178 0.23075 0.27395 0.27871 0.29059 0.32734 0.34454 0.45844 0.55846 0.66923 0.68870 0.71185 0.72724 0.74913 0.75391 0.77669 0.80343 0.81437 0.89371 0.91337 0.94702 1.00872 1.02425 1.08367 1.09053 1.14964 1.30657 1.73517 1.79786 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4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.03814 0.95019 0.89452 0.86882 1.09078 0.55662 0.49057 0.82615 0.01462 0.01293 0.01431 1.13100 0.86124 1.03109 0.90303 1.41125 1.29487 1.22035 0.47462 0.41178 0.36361 1.13100 0.86125 1.03095 0.90319 1.41167 1.29711 1.21796 0.47491 0.41372 0.36222 1.13100 0.86123 1.03334 0.89771 1.28262 1.23414 1.41445 0.40640 0.36672 0.48901 1.13099 0.86124 1.03274 0.89687 1.40220 1.29873 1.23252 0.47611 0.41378 0.36880 1.13099 0.86124 1.03251 0.89714 1.40158 1.33160 1.20014 0.47704 0.43554 0.34949 1.17460 0.81397 0.78758 0.59897 0.93126 0.81288 0.69201 0.09662 0.13530 0.09792 1.17462 0.81398 0.83403 0.12503 0.89974 0.75260 0.73296 0.04595 0.08867 0.07897 -1.1200 -1.0895 0.0401 1.5630 -55.5216 -56.6066 -59.5056 3.7563 0.0479 -0.0082 1.6897 0.6047 -2.2943 3.7563 0.0479 -0.0082 80.1550 51.8564 0.4223 21.4653 8.0562 -0.0042 31.5745 20.1164 -0.1479 -0.0726 -746.9611 -387.6529 -203.5214 -83.5416 -0.2869 -92.3876 -0.0835 -0.1055 -0.3688 -171.2651 -168.5393 -103.8272 -0.0396 -0.1461 -37.0030 0 0 0 0 0 0 0 0 245.9178859999999 AuxInfo=1/0/N:8,7,4,5,6,2,3,1/E:(3,4,5)(6,7)/rA:8IFFFFFCC/rB:;;;;;s1s2s3;s4s5s6s7;/rC:;;;;;;;; 0.000000 2.989195 0.000000 2.989085 2.276033 0.000000 4.430174 2.805036 2.798314 0.000000 3.422534 3.641798 2.847896 2.268001 0.000000 3.430638 2.839804 3.641360 2.268246 2.273126 0.000000 2.195693 1.410776 1.410774 2.438795 2.443604 2.443075 0.000000 3.159210 2.408003 2.408049 1.401822 1.400190 1.400498 1.565406 0.000000 2.0102261 0.7320406 0.6781885 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 81 81 81 81 81 MxSgAt= 8 MxSgA2= 8. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F 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= 1128 NPrTT= 5931 LenC2= 1088 LenP2D= 4197. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 81 RedAO= T EigKep= 5.29D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 80 80 80 80 80 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -586.151913207154 -586.129249193710 0.022664013443 -586.280502236706 -0.151253042996 -586.282021550472 -0.001519313766 -586.282853585539 -0.000832035067 -586.282879416422 -0.000025830883 -586.282880287080 -0.000000870659 -586.282880348137 -0.000000061057 -586.282880359587 -0.000000011450 -586.282880360106 -0.000000000519 -586.282880360331 -0.000000000225 -586.282880360334 -0.000000000003 -586.282880360 12 5.768571026547e+02 -2.215641893605e+03 6.386175336963e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6458074. IVT= 39383 IEndB= 39383 NGot= 4160749568 MDV= 4155194005 LenX= 4155194005 LenY= 4155187003 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= 3321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.40643975e-01 -4.28642895e-01 1.57707607e-02 1 2 3 4 5 6 7 8 53 9 9 9 9 9 6 6 -0.025460532 -0.032921532 -0.000322714 -0.003196403 0.026984034 -0.040525374 -0.003725468 0.026709382 0.041321710 0.024683886 0.038691089 0.003227536 0.006728615 -0.025345597 0.038784775 0.007686445 -0.023003226 -0.040920278 -0.004724618 -0.008639378 0.001414116 -0.001991926 -0.002474771 -0.002979770 0.041321710 0.023484800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -586.300146065321 -586.300190643786 -0.000044578465 -586.300183921089 0.000006722697 -586.300194637707 -0.000010716617 -586.300194762375 -0.000000124669 -586.300194771970 -0.000000009594 -586.300194772102 -0.000000000132 -586.300194772148 -0.000000000046 -586.300194772145 0.000000000003 -586.300194772 9 5.760264906227e+02 -2.185555541868e+03 6.242937802289e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6458074. IVT= 39383 IEndB= 39383 NGot= 4160749568 MDV= 4155194005 LenX= 4155194005 LenY= 4155187003 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= 3321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.348800 -24.348675 -24.347135 -24.344181 -24.344178 -10.203752 -10.160575 -1.241455 -1.202419 -1.162892 -1.159258 -1.149370 -0.767676 -0.693782 -0.629605 -0.573046 -0.569876 -0.562786 -0.530492 -0.493556 -0.436773 -0.430910 -0.429023 -0.412493 -0.402726 -0.401036 -0.391060 -0.388164 -0.384438 -0.347248 -0.281020 -0.279400 -0.140352 -0.052414 -0.033811 0.002977 0.035561 0.037147 0.044626 0.071569 0.078700 0.100652 0.222495 0.267047 0.273087 0.291525 0.320445 0.347567 0.460798 0.573709 0.671483 0.692821 0.714303 0.726571 0.738259 0.745495 0.777744 0.807578 0.819348 0.903968 0.910336 0.930416 0.989531 1.006975 1.073060 1.073559 1.123331 1.210026 1.697516 1.775278 1.836595 1.940282 2.065463 11.934086 22.144501 22.325444 52.843795 52.872884 52.889567 52.934117 52.987144 37.166615 37.166637 37.166632 37.166793 37.167630 15.965450 15.964577 3.244798 3.485709 3.823475 3.865178 3.920698 2.157413 1.165583 2.728532 2.430312 2.749210 2.624095 2.958098 2.014950 3.064357 3.132493 3.151071 3.245365 3.292846 3.359363 3.020419 3.492058 3.528845 2.473573 0.637281 0.683187 1.669243 3.186241 3.450752 3.750174 0.492535 0.286777 1.025016 3.168467 3.330862 3.051580 1.550337 1.846784 1.887786 1.706194 1.733818 1.675292 2.503128 1.994211 2.228911 2.081950 2.783010 2.977439 3.147719 3.314507 3.064894 2.962042 2.923020 2.850910 3.319927 3.503134 3.501766 3.439429 3.455204 3.428562 3.452330 2.876181 6.244466 6.301693 6.404867 6.340857 6.509451 2.736649 57.371261 57.371447 135.446385 135.438823 135.435532 135.437681 135.435413 5.760264906227D+02 PT245.900S 2017-04-16T18:39:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 I F F F F F C C 0.242352 -0.102845 -0.103975 -0.116609 -0.113971 -0.117281 -0.141111 0.453439 0.00000 -10.20375 -10.16058 -1.24145 -1.20242 -1.16289 -1.15926 -1.14937 -0.76768 -0.69378 -0.62961 -0.57305 -0.56988 -0.56279 -0.53049 -0.49356 -0.43677 -0.43091 -0.42902 -0.41249 -0.40273 -0.40104 -0.39106 -0.38816 -0.38444 -0.34725 -0.28102 -0.27940 -0.14035 -0.05241 -0.03381 0.00298 0.03556 0.03715 0.04463 0.07157 0.07870 0.10065 0.22249 0.26705 0.27309 0.29152 0.32045 0.34757 0.46080 0.57371 0.67148 0.69282 0.71430 0.72657 0.73826 0.74549 0.77774 0.80758 0.81935 0.90397 0.91034 0.93042 0.98953 1.00697 1.07306 1.07356 1.12333 1.21003 1.69752 1.77528 1.83660 1.94028 2.06546 11.93409 22.14450 22.32544 52.84379 52.87288 52.88957 52.93412 52.98714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.34880 -24.34868 -24.34714 -24.34418 -24.34418 -10.20375 -10.16058 -1.24145 -1.20242 -1.16289 -1.15926 -1.14937 -0.76768 -0.69378 -0.62961 -0.57305 -0.56988 -0.56279 -0.53049 -0.49356 -0.43677 -0.43091 -0.42902 -0.41249 -0.40273 -0.40104 -0.39106 -0.38816 -0.38444 -0.34725 -0.28102 -0.27940 -0.14035 -0.05241 -0.03381 0.00298 0.03556 0.03715 0.04463 0.07157 0.07870 0.10065 0.22249 0.26705 0.27309 0.29152 0.32045 0.34757 0.46080 0.57371 0.67148 0.69282 0.71430 0.72657 0.73826 0.74549 0.77774 0.80758 0.81935 0.90397 0.91034 0.93042 0.98953 1.00697 1.07306 1.07356 1.12333 1.21003 1.69752 1.77528 1.83660 1.94028 2.06546 11.93409 22.14450 22.32544 52.84379 52.87288 52.88957 52.93412 52.98714 0.00005 0.00005 -0.00002 -0.00005 0.00000 -0.00016 0.00008 0.00332 0.00820 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.04081 0.95181 0.89294 0.84003 1.08777 0.59093 0.50314 0.83829 0.01405 0.01126 0.01524 1.13106 0.86121 1.03366 0.91484 1.41070 1.28342 1.20420 0.48337 0.42102 0.38073 1.13106 0.86121 1.03366 0.91485 1.41068 1.29760 1.19004 0.48337 0.42904 0.37275 1.13106 0.86119 1.03557 0.90933 1.28275 1.20844 1.41165 0.42075 0.37889 0.49458 1.13105 0.86120 1.03498 0.90899 1.40118 1.30187 1.20205 0.48330 0.43060 0.37637 1.13105 0.86120 1.03498 0.90904 1.40068 1.31896 1.18534 0.48311 0.44035 0.36706 1.17488 0.81397 0.78761 0.61644 0.88767 0.77085 0.66165 0.09847 0.14323 0.08453 1.17486 0.81397 0.82995 0.20972 0.86476 0.72364 0.70511 0.04771 0.08296 0.07569 Mulliken charges: 1 1 2 3 4 5 6 7 8 I F F F F F C C 0.213735 -0.124221 -0.124276 -0.134193 -0.131593 -0.131787 -0.039298 0.471634 0.00000 -4.82883807e-01 -4.83700613e-01 -1.02503111e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2274 -1.2294 -0.0261 1.7374 -55.5594 -56.5487 -59.8880 4.0879 0.0943 0.0753 1.7727 0.7833 -2.5560 4.0879 0.0943 0.0753 83.4080 54.1189 1.5024 21.4711 7.9222 0.1825 33.0825 21.3473 0.2406 -0.2723 -801.4547 -420.5088 -216.6991 -93.6592 -2.2047 -102.2159 -1.8992 -2.9163 -2.7569 -182.0902 -180.7409 -112.3348 -0.0464 -0.4547 -41.9151 0 -586.3001948 6.619E-9 1.137E-4 1.3179306,0.5823753,-1.9003059,3.0392347,0.0701175,0.0559488 C01 [X(C2F5I1)] -0.4828838 -0.4837006 -0.0102503 @ 0.000025996 0.000176103 -0.000006215 -0.000047682 0.000068743 -0.000106853 -0.000041819 0.000024293 0.000111938 -0.000117213 -0.000166483 -0.000017351 -0.000075856 0.000011909 -0.000088916 -0.000074413 0.000078070 0.000243021 0.000117464 -0.000182502 0.000024629 0.000213524 -0.000010134 -0.000160253 245.9178859999999 AuxInfo=1/0/N:8,7,4,5,6,2,3,1/E:(3,4,5)(6,7)/rA:8IFFFFFCC/rB:;;;;;s1s2s3;s4s5s6s7;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000009636 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2F5I)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.9178859999999 0 1 AuxInfo=1/0/N:8,7,4,5,6,2,3,1/E:(3,4,5)(6,7)/rA:8IFFFFFCC/rB:;;;;;s1s2s3;s4s5s6s7;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6738.inp" -scrdir="/scratch/" chk=000009636-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 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 000009636 1 2 3 4 5 6 7 8 127 19 19 19 19 19 12 12 126.9004000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 5 1 1 1 1 1 0 0 0.0000000 0.0000000 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 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000118 0.010844 0.004979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.344632e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 398.9350956763 81 187 81 32 32 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 245.9178859999999 AuxInfo=1/0/N:8,7,4,5,6,2,3,1/E:(3,4,5)(6,7)/rA:8IFFFFFCC/rB:;;;;;s1s2s3;s4s5s6s7;/rC:;;;;;;;; 0.000000 2.989195 0.000000 2.989086 2.276032 0.000000 4.430174 2.805036 2.798313 0.000000 3.422535 3.641798 2.847896 2.268000 0.000000 3.430638 2.839804 3.641359 2.268246 2.273126 0.000000 2.195693 1.410776 1.410775 2.438795 2.443604 2.443074 0.000000 3.159210 2.408004 2.408049 1.401823 1.400190 1.400498 1.565406 0.000000 C2F5I C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 245.9178859999999 AuxInfo=1/0/N:8,7,4,5,6,2,3,1/E:(3,4,5)(6,7)/rA:8IFFFFFCC/rB:;;;;;s1s2s3;s4s5s6s7;/rC:;;;;;;;; 2.0102265 0.7320405 0.6781884 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= 1128 NPrTT= 5931 LenC2= 1088 LenP2D= 4197. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 81 RedAO= T EigKep= 5.29D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 80 80 80 80 80 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -586.135223346224 -586.183231651362 -0.048008305138 -586.298757526541 -0.115525875179 -586.298726938999 0.000030587542 -586.300095507765 -0.001368568765 -586.300148969883 -0.000053462118 -586.300150037384 -0.000001067501 -586.300150204676 -0.000000167293 -586.300150255079 -0.000000050403 -586.300150258648 -0.000000003569 -586.300150259132 -0.000000000483 -586.300150259156 -0.000000000024 -586.300150259165 -0.000000000009 -586.300150259 13 5.760263713482e+02 -2.185555273018e+03 6.242936557346e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6458202. IVT= 39511 IEndB= 39511 NGot= 4160749568 MDV= 4155193877 LenX= 4155193877 LenY= 4155186875 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= 3321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 4160749403 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6419818. 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= 3321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 25 vectors produced by pass 0 Test12= 5.81D-15 3.70D-09 XBig12= 1.09D+02 7.97D+00. AX will form 25 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.81D-15 3.70D-09 XBig12= 2.12D+01 1.31D+00. 24 vectors produced by pass 2 Test12= 5.81D-15 3.70D-09 XBig12= 1.55D-01 9.40D-02. 24 vectors produced by pass 3 Test12= 5.81D-15 3.70D-09 XBig12= 3.78D-04 3.44D-03. 24 vectors produced by pass 4 Test12= 5.81D-15 3.70D-09 XBig12= 1.69D-07 7.03D-05. 6 vectors produced by pass 5 Test12= 5.81D-15 3.70D-09 XBig12= 3.85D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 5.81D-15 3.70D-09 XBig12= 8.78D-15 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 130 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 42.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.962 -13.354 34.495 0.004 -0.001 29.456 117.744 -38.648 60.004 0.009 -0.001 53.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT92.800S 2017-04-16T18:39:26.000+02:00 -24.34880 -24.34868 -24.34713 -24.34419 -24.34419 -10.20375 -10.16058 -1.24146 -1.20242 -1.16289 -1.15926 -1.14937 -0.76768 -0.69379 -0.62961 -0.57305 -0.56988 -0.56279 -0.53050 -0.49356 -0.43678 -0.43091 -0.42902 -0.41250 -0.40273 -0.40103 -0.39107 -0.38816 -0.38444 -0.34726 -0.28104 -0.27938 -0.14036 -0.05242 -0.03381 0.00298 0.03555 0.03711 0.04463 0.07156 0.07870 0.10065 0.22247 0.26708 0.27308 0.29154 0.32045 0.34764 0.46080 0.57374 0.67146 0.69285 0.71430 0.72657 0.73826 0.74549 0.77772 0.80758 0.81932 0.90397 0.91032 0.93043 0.98953 1.00695 1.07306 1.07355 1.12331 1.21001 1.69750 1.77529 1.83661 1.94035 2.06548 11.93402 22.14449 22.32543 52.84379 52.87289 52.88957 52.93411 52.98715 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 I F F F F F C C 0.213730 -0.124215 -0.124273 -0.134212 -0.131604 -0.131798 -0.039363 0.471735 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 I F F F F F C C 0.213730 -0.124215 -0.124273 -0.134212 -0.131604 -0.131798 -0.039363 0.471735 0.00000 6.51526200e-01 -2.06576159e-01 -7.74901606e-04 6.39615436e+01 -1.33538624e+01 3.44951106e+01 4.39880037e-03 -1.35407500e-03 2.94561922e+01 -16.5903 -3.8686 -2.8204 -0.0007 0.0003 0.0005 53.7780 122.6358 196.4390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.5364 122.6357 196.4372 238.9098 242.4243 273.8237 320.5494 376.5386 463.7375 517.1121 545.2696 648.1368 832.6183 982.5059 1010.6736 1060.2829 1071.7917 1180.2839 19.8045 22.9173 18.4754 24.2313 19.3400 19.7018 18.7645 18.0896 17.9084 17.9012 17.1826 17.0497 13.4889 13.6111 13.1399 13.1478 13.2322 12.4317 0.0334 0.2031 0.4200 0.8149 0.6697 0.8704 1.1360 1.5111 2.2691 2.8203 3.0100 4.2199 5.5096 7.7413 7.9079 8.7085 8.9558 10.2036 0.0986 0.8639 3.6620 1.6282 0.0088 1.5452 0.0872 1.4769 9.9176 1.1904 13.2089 44.0136 246.2896 141.6672 76.6408 210.7051 321.4456 119.8006 53 9 9 9 9 9 6 6 0.00 0.00 0.09 -0.04 0.17 -0.27 0.04 -0.17 -0.27 0.00 0.00 0.51 -0.33 0.28 -0.25 0.34 -0.28 -0.25 0.00 0.00 -0.13 0.00 0.00 -0.02 0.18 0.11 0.00 -0.01 -0.29 0.02 -0.01 -0.29 -0.02 -0.04 0.34 0.00 -0.51 -0.12 0.01 -0.50 -0.12 -0.01 -0.01 -0.27 0.00 -0.22 -0.09 0.00 0.00 0.00 0.02 -0.25 -0.36 0.02 0.25 0.36 0.02 0.00 0.00 0.00 -0.40 -0.32 0.03 0.40 0.32 0.03 0.00 0.00 -0.22 0.00 0.00 -0.19 0.22 -0.09 0.00 -0.23 0.21 -0.06 -0.26 0.22 0.05 -0.53 -0.42 0.00 -0.09 0.21 -0.06 -0.09 0.22 0.06 -0.22 0.18 -0.01 -0.26 0.10 0.00 0.00 0.00 0.09 0.64 -0.13 -0.03 -0.63 0.13 -0.03 0.01 0.00 -0.13 -0.13 -0.11 -0.08 0.14 0.10 -0.08 0.00 0.00 -0.23 0.00 0.00 -0.12 -0.06 0.07 0.00 0.54 -0.03 0.04 0.55 -0.03 -0.04 -0.38 -0.43 0.00 -0.11 0.03 -0.03 -0.11 0.03 0.03 0.06 -0.08 0.00 -0.17 0.00 0.00 0.01 -0.01 0.00 0.08 0.45 -0.19 0.08 0.44 0.19 0.07 0.00 0.00 -0.17 -0.42 0.17 -0.17 -0.43 -0.17 0.01 0.14 0.00 0.00 -0.13 0.00 0.00 0.00 0.02 0.00 -0.35 -0.20 0.00 0.35 -0.20 0.00 0.00 0.49 0.39 -0.02 0.02 -0.38 0.02 0.02 0.00 0.00 -0.37 0.00 0.00 -0.03 0.02 -0.01 0.00 0.03 -0.09 0.25 0.03 -0.09 -0.25 -0.39 0.26 -0.01 0.21 -0.14 0.42 0.22 -0.15 -0.41 -0.16 0.17 0.00 -0.23 0.25 0.00 0.00 0.00 -0.01 0.02 0.24 0.18 -0.02 -0.24 0.18 0.00 0.00 0.37 0.12 -0.41 -0.28 -0.11 0.41 -0.29 0.00 0.00 0.20 0.00 0.00 -0.34 0.00 -0.01 0.00 -0.04 0.05 0.50 -0.04 0.05 -0.50 0.26 -0.27 0.00 -0.22 -0.02 0.01 -0.22 -0.02 -0.01 0.09 0.43 0.00 0.25 0.06 0.00 -0.02 0.00 0.00 -0.07 -0.11 -0.22 -0.07 -0.11 0.22 0.14 -0.30 0.00 -0.14 0.18 0.44 -0.13 0.17 -0.44 0.34 -0.10 0.00 0.24 0.31 0.00 0.02 0.00 0.00 0.11 -0.02 -0.03 0.11 -0.02 0.03 0.34 -0.09 0.00 -0.02 0.11 0.13 -0.01 0.11 -0.13 -0.87 0.00 0.00 -0.13 -0.13 0.00 0.00 0.00 0.00 -0.05 0.21 0.21 -0.05 0.21 -0.21 0.14 -0.05 0.00 0.04 0.08 0.08 0.04 0.08 -0.08 0.19 -0.75 0.00 -0.39 -0.12 0.00 0.00 0.00 0.00 -0.04 0.15 0.24 0.04 -0.15 0.23 0.00 0.00 -0.02 0.02 0.00 -0.03 -0.02 0.00 -0.03 0.00 0.00 -0.88 0.00 0.00 0.26 0.00 0.00 0.00 0.01 0.05 0.05 0.01 0.06 -0.05 -0.25 0.13 0.00 -0.03 0.14 0.12 -0.03 0.14 -0.14 -0.03 -0.08 0.01 0.53 -0.74 0.03 0.00 0.00 0.00 0.00 -0.08 -0.08 0.00 0.07 -0.08 0.01 0.00 -0.05 0.00 -0.15 -0.23 0.00 0.14 -0.23 0.00 0.00 0.18 -0.02 0.02 0.89 0.00 0.00 0.00 0.00 -0.07 -0.05 0.00 -0.07 0.05 0.14 -0.01 0.00 0.03 0.09 0.07 0.03 0.09 -0.07 0.33 0.47 0.00 -0.59 -0.51 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 53 9 9 9 9 9 6 6 126.90040 18.99840 18.99840 18.99840 18.99840 18.99840 12.00000 12.00000 245.89242 897.78001 2465.35715 2661.12066 0.99997 0.00774 0.0 -0.00774 0.99997 0.0 0.0 0.0 1.0 asymmetric 1 0.09648 0.03513 0.03255 2.01023 0.73204 0.67819 60634.3 77.03 176.45 282.63 343.74 348.79 393.97 461.20 541.75 667.21 744.01 784.52 932.52 1197.95 1413.61 1454.13 1525.51 1542.07 1698.16 0.023094 0.031206 0.032150 -0.011967 -586.277056 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