Gaussian 09 GINC-KIMIK2027 CBGUSER 000165123 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 381.6342063999999 0 1 AuxInfo=1/0/N:7,8,1,2,3,4,5,6/E:(3,4,5)(7,8)/rA:8BrBrBrBrFFCC/rB:;;;;;s1s2s3;s4s5s6s7;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21790.inp" -scrdir="/scratch/" chk=000165123.chk nprocshared=4 mem=7GB #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 000165123 1 2 3 4 5 6 7 8 79 79 79 79 19 19 12 12 78.9183361 78.9183361 78.9183361 78.9183361 18.9984033 18.9984033 12.0000000 12.0000000 3 3 3 3 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 1.9687 1.9685 1.9873 1.9546 1.3607 1.3608 1.5282 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 7 110.7806 108.3073 110.8786 108.2987 110.8782 107.5704 108.1591 108.1513 114.1507 105.9317 110.0523 110.0463 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 58.1779 179.9981 -63.6276 -65.3194 56.5007 172.8751 176.4345 -61.7453 54.629 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= 990 NPrTT= 4386 LenC2= 988 LenP2D= 3723. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 6.95D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00911 0.06625 0.08267 0.09070 0.09868 0.12596 0.15304 0.16112 0.16849 0.23805 0.24996 0.25001 0.25480 0.25701 0.27875 0.30151 0.40530 0.53012 RFO step: Lambda=-2.49364494D-06. 1 2 3 0.00304488 0.00000363 0.00000000 0.00000345 0.00000061 0.00000061 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 3.78136 3.78113 3.80875 3.78364 2.67029 2.67036 2.97198 1.92947 1.90787 1.91765 1.90585 1.91807 1.88429 1.88406 1.88426 2.00224 1.86020 1.91377 1.91379 1.06985 -3.09027 -1.05350 -1.05695 1.06612 3.10289 -3.13404 -1.01097 1.02580 0.00034 0.00051 0.00004 0.00013 -0.00012 -0.00019 -0.00002 -0.00017 -0.00031 0.00013 -0.00019 0.00025 0.00030 0.00013 0.00011 0.00011 0.00026 -0.00023 -0.00036 -0.00003 0.00005 0.00002 -0.00007 0.00001 -0.00002 -0.00016 -0.00008 -0.00011 -0.00049 0.00002 0.00022 0.00143 -0.00053 -0.00068 0.00015 0.00024 -0.00032 0.00012 0.00000 0.00050 -0.00057 0.00017 -0.00025 -0.00074 0.00048 0.00039 0.00002 -0.00127 -0.00127 -0.00044 -0.00197 -0.00197 -0.00114 -0.00192 -0.00192 -0.00109 0.00258 0.00270 -0.00006 -0.00077 0.00021 0.00030 -0.00027 -0.00064 -0.00136 0.00065 -0.00037 0.00027 0.00148 0.00046 0.00062 0.00124 0.00024 -0.00127 -0.00130 -0.00226 -0.00176 -0.00295 -0.00206 -0.00156 -0.00276 -0.00265 -0.00215 -0.00334 0.00209 0.00271 0.00017 0.00066 -0.00032 -0.00038 -0.00012 -0.00040 -0.00168 0.00077 -0.00036 0.00077 0.00091 0.00063 0.00037 0.00050 0.00073 -0.00088 -0.00128 -0.00352 -0.00302 -0.00339 -0.00403 -0.00353 -0.00389 -0.00457 -0.00407 -0.00444 3.78346 3.78385 3.80891 3.78430 2.66998 2.66998 2.97185 1.92907 1.90618 1.91842 1.90548 1.91884 1.88520 1.88468 1.88463 2.00274 1.86093 1.91289 1.91251 1.06632 -3.09329 -1.05689 -1.06098 1.06260 3.09900 -3.13862 -1.01504 1.02136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000508 0.000200 0.007659 0.003045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.196406e-06 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 2.001 2.0009 2.0155 2.0022 1.4131 1.4131 1.5727 -DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 7 110.5508 109.3127 109.8733 109.197 109.8972 107.9619 107.9485 107.9599 114.72 106.5815 109.651 109.6523 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004 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 61.2978 -177.0593 -60.361 -60.5587 61.0843 177.7826 -179.5674 -57.9245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 381.6342063999999 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-0.00020 -0.03037 -0.00033 -0.01716 -0.03090 -0.00096 -0.01744 -0.05080 0.05988 0.00012 0.10026 0.01782 0.00298 -0.09971 0.03695 -0.00167 -0.00038 0.00124 -0.01247 -0.06080 -0.03044 0.09338 0.00039 -0.00007 -0.01131 0.00335 0.08337 0.15675 -0.01049 -0.29938 0.06347 0.00483 0.01931 -0.02281 -0.08383 0.07234 -0.17653 -0.20458 0.18547 -0.47680 -0.07477 -0.04698 0.02430 0.64232 0.36616 1.05656 -0.91292 -0.05374 1.81602 -1.86349 0.20873 -0.21192 -0.02468 0.02161 0.01209 -0.30290 0.08418 -0.10749 -0.15575 -0.79567 -0.09062 0.70658 0.03339 -0.69967 -0.78978 -0.09854 1.51645 -0.06617 -1.71377 0.10690 -1.04891 0.00928 1.03106 -0.47483 -0.49642 0.00989 1.11211 -0.11537 0.06925 0.00080 -0.14392 0.00117 -0.00122 0.00000 0.00000 -0.00031 0.02456 0.00012 0.00024 0.00368 -0.00076 -0.00032 0.00036 -0.03347 0.00138 0.00023 -0.01945 -0.00224 -0.00526 0.09881 0.11851 -0.00064 0.10568 0.00588 -0.01285 0.01334 0.03370 0.01494 0.00022 -0.01362 0.00042 0.00484 0.08371 -0.00271 -0.00060 -0.11276 -0.00415 0.70554 -0.02758 0.00290 -0.02374 -0.01336 0.77746 0.24807 -0.02392 0.29513 -0.09719 0.00192 -0.01071 -0.00076 0.17442 1.83863 0.14239 -0.23060 -1.66394 -0.03255 -0.14539 0.02436 -0.27596 -0.08503 -0.64853 -0.04274 -0.97936 0.30703 0.28828 0.04931 0.24373 -0.01120 -0.02179 0.10733 -0.08033 -0.86764 -0.09160 -1.09912 -0.04116 -1.28795 0.00723 -0.00737 -0.02932 0.13900 -0.00615 -0.00011 0.00021 -0.16152 -0.00087 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 82 83 84 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 1.22197 0.76650 1.36418 1.21118 1.05331 0.49849 0.36694 0.24532 0.01204 0.01836 0.01070 1.22195 0.76666 1.35646 1.27268 0.99970 0.49252 0.41305 0.20344 0.01269 0.01956 0.00960 1.22225 0.76152 1.21610 1.02500 1.38505 0.39654 0.22379 0.50940 0.01606 0.00885 0.01767 1.21993 0.76821 1.14790 1.12282 1.38864 0.34725 0.30141 0.52834 0.00943 0.00915 0.00891 1.13100 0.86124 1.03117 0.90499 1.40561 1.29521 1.22487 0.46663 0.40859 0.35964 1.13101 0.86124 1.03118 0.90511 1.40636 1.29909 1.22009 0.46672 0.41132 0.35681 1.17482 0.81383 0.72311 0.93582 0.83635 0.79059 0.78647 0.18522 0.30325 0.27352 1.17474 0.81393 0.78814 0.46447 0.89643 0.78821 0.69088 0.01862 0.10712 0.08504 -0.6117 -1.0769 -0.0089 1.2385 -80.8898 -79.6302 -80.8171 -2.4742 0.0546 -0.0247 -0.4441 0.8155 -0.3714 -2.4742 0.0546 -0.0247 63.5133 62.5555 -1.4849 16.5968 18.8723 0.1268 13.3088 10.2619 1.7950 -0.4309 -1074.4576 -724.0386 -599.9462 36.6243 0.0126 44.8279 -2.6146 4.4637 0.4172 -273.5113 -284.8001 -213.5216 1.8384 -2.8115 38.8311 0 0 0 0 0 0 0 0 381.6342063999999 AuxInfo=1/0/N:7,8,1,2,3,4,5,6/E:(3,4,5)(7,8)/rA:8BrBrBrBrFFCC/rB:;;;;;s1s2s3;s4s5s6s7;/rC:;;;;;;;; 0.000000 3.289160 0.000000 3.276268 3.273823 0.000000 3.620938 3.610792 4.811218 0.000000 4.213895 3.215005 3.140542 2.783762 0.000000 3.205975 4.214453 3.150814 2.783979 2.265667 0.000000 2.001011 2.000890 2.015502 3.019253 2.442298 2.442343 0.000000 2.935478 2.935793 2.913875 2.002214 1.413059 1.413092 1.572703 0.000000 0.5533234 0.3674021 0.3575341 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= 84 84 84 84 84 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= 990 NPrTT= 4386 LenC2= 986 LenP2D= 3693. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.07D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -328.986229206845 -328.999463390149 -0.013234183304 -329.071562499777 -0.072099109628 -329.076064255817 -0.004501756041 -329.082138490151 -0.006074234334 -329.082363277624 -0.000224787473 -329.082378811060 -0.000015533436 -329.082379627128 -0.000000816068 -329.082379641543 -0.000000014415 -329.082379643266 -0.000000001723 -329.082379643391 -0.000000000125 -329.082379643396 -0.000000000005 -329.082379643399 -0.000000000003 -329.082379643 13 2.927769050424e+02 -1.361304610205e+03 4.372450134906e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321519. IVT= 40742 IEndB= 40742 NGot= 939524096 MDV= 933109120 LenX= 933109120 LenY= 933101623 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.40679610e-01 -4.23677726e-01 -3.51542371e-03 1 2 3 4 5 6 7 8 35 35 35 35 9 9 6 6 -0.002224350 -0.007930289 0.010030440 -0.001229232 -0.007405162 -0.010346282 -0.008042009 0.011575110 0.000393943 0.014240183 -0.016660517 -0.001050701 0.006879691 0.022328130 -0.035993754 0.007570561 0.020631070 0.036855335 -0.015986241 -0.002512016 0.000426819 -0.001208604 -0.020026326 -0.000315801 0.036855335 0.014943608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -329.089758471417 -329.089940420783 -0.000181949366 -329.089937045497 0.000003375285 -329.089945921171 -0.000008875674 -329.089946260631 -0.000000339460 -329.089946482343 -0.000000221711 -329.089946484196 -0.000000001853 -329.089946484801 -0.000000000606 -329.089946484825 -0.000000000023 -329.089946484823 0.000000000001 -329.089946484825 -0.000000000001 -329.089946485 11 2.923304324279e+02 -1.345931992088e+03 4.299747790640e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321519. IVT= 40742 IEndB= 40742 NGot= 939524096 MDV= 933109120 LenX= 933109120 LenY= 933101623 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= 3570 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 82 83 84 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 V V V V V V -24.332559 -24.332556 -10.161952 -10.100559 -1.194907 -1.139255 -0.855263 -0.792914 -0.771771 -0.767615 -0.694696 -0.591053 -0.533721 -0.506547 -0.499088 -0.433568 -0.425088 -0.397060 -0.395536 -0.379489 -0.356745 -0.310043 -0.306422 -0.302743 -0.296180 -0.292428 -0.277492 -0.273762 -0.267541 -0.144628 -0.127582 -0.106756 -0.082785 0.015176 0.018191 0.022178 0.022595 0.026811 0.054258 0.055359 0.055985 0.061065 0.068839 0.075640 0.082924 0.084171 0.085886 0.089333 0.284258 0.303796 0.315687 0.334417 0.340562 0.350599 0.373477 0.404429 0.411173 0.412447 0.420021 0.425916 0.448896 0.474125 0.478249 0.495032 0.508231 0.510133 0.639986 0.779701 0.833144 0.887870 0.899292 0.968655 1.004954 1.100115 1.728638 1.894984 5.434372 6.473583 6.823808 7.432759 22.249250 22.419583 52.872129 52.934345 37.166827 37.167276 15.965956 15.963899 3.416710 3.881886 0.926342 0.727689 0.561769 0.584774 1.593926 2.230026 2.723806 1.632603 1.503600 1.328523 1.355847 2.644834 3.003452 3.207393 2.309508 0.794544 0.731632 0.801805 0.741654 0.793961 0.795625 0.815329 0.794021 1.514193 1.485766 1.608759 1.915219 0.196004 1.145867 1.408088 1.410870 1.406729 0.284370 0.530778 0.294252 0.873086 0.688404 1.469235 0.193685 0.494953 0.193889 0.761604 1.661150 1.710361 1.782488 1.336005 1.377677 1.393676 1.191964 1.083709 1.276610 1.059787 1.109627 1.121820 1.048579 1.187897 1.096588 1.100371 1.259500 1.128206 2.595563 3.159856 3.343932 3.047934 3.342479 3.282696 3.439017 3.457640 6.328798 6.368738 2.738758 3.068918 3.196546 3.320548 57.374720 57.372932 135.440862 135.439931 2.923304324279D+02 PT196S 2017-09-11T13:33:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br Br Br F F C C 0.231014 0.231675 0.217762 0.147993 -0.088945 -0.088930 -0.822983 0.172413 0.00000 -1.13926 -0.85526 -0.79291 -0.77177 -0.76761 -0.69470 -0.59105 -0.53372 -0.50655 -0.49909 -0.43357 -0.42509 -0.39706 -0.39554 -0.37949 -0.35675 -0.31004 -0.30642 -0.30274 -0.29618 -0.29243 -0.27749 -0.27376 -0.26754 -0.14463 -0.12758 -0.10676 -0.08279 0.01518 0.01819 0.02218 0.02259 0.02681 0.05426 0.05536 0.05599 0.06106 0.06884 0.07564 0.08292 0.08417 0.08589 0.08933 0.28426 0.30380 0.31569 0.33442 0.34056 0.35060 0.37348 0.40443 0.41117 0.41245 0.42002 0.42592 0.44890 0.47412 0.47825 0.49503 0.50823 0.51013 0.63999 0.77970 0.83314 0.88787 0.89929 0.96866 1.00495 1.10011 1.72864 1.89498 5.43437 6.47358 6.82381 7.43276 22.24925 22.41958 52.87213 52.93434 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 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0.02763 0.25933 -0.24643 0.01358 -0.51690 -0.14442 -0.36033 0.02125 -0.04232 -0.00269 -0.11097 0.00231 0.24222 0.96729 -0.83530 -0.08875 1.57749 -1.93966 0.04521 -0.13865 -0.10110 -0.01019 0.01135 -0.23056 0.02903 -0.27012 0.02731 -0.65123 -0.01121 0.90560 -0.00591 -0.60733 -0.77967 -0.00210 1.50742 0.03333 -1.46089 0.03929 -0.89990 -0.06081 1.07537 0.51817 -0.48624 0.00234 1.01528 -0.10580 0.05797 0.00750 -0.14068 0.00070 -0.00146 0.00007 0.00002 -0.00120 -0.01796 -0.00115 -0.00105 -0.00322 -0.00068 -0.00235 0.00253 -0.02352 0.00549 -0.00148 -0.01575 -0.00529 0.00185 0.09052 0.10884 -0.00153 -0.09908 -0.00452 -0.00125 0.00242 0.03104 0.01200 -0.00025 -0.01129 0.00411 -0.00952 0.09494 -0.01349 0.00435 -0.53840 -0.57336 0.01050 -0.01191 -0.06988 -0.01957 -0.00560 -0.00943 -0.52306 0.00553 0.01271 0.00231 -0.03637 0.01881 0.02076 -0.05465 1.95653 0.07873 -0.08539 -1.44134 -0.00022 0.01735 0.01610 -0.26235 -0.01048 -0.73808 -0.01253 -0.95011 -0.02645 0.31738 0.04791 0.17585 -0.02984 -0.04239 -0.19851 0.06031 -0.73159 -0.06774 -1.01824 -0.06551 1.24735 0.05499 0.02612 -0.03298 -0.09376 0.06887 -0.00469 0.00118 -0.15314 -0.00712 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 82 83 84 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 1.22269 0.76717 1.36418 1.21525 1.04269 0.50516 0.37998 0.24870 0.01223 0.01791 0.00978 1.22269 0.76711 1.36113 1.25507 1.00598 0.50328 0.40987 0.22071 0.01207 0.01863 0.00922 1.22294 0.76347 1.21608 1.01745 1.38521 0.40326 0.22933 0.51329 0.01608 0.00848 0.01753 1.22141 0.76893 1.14557 1.11048 1.38674 0.35769 0.30753 0.53268 0.00902 0.00926 0.00975 1.13106 0.86122 1.03310 0.91563 1.40492 1.27858 1.21621 0.47626 0.41497 0.38120 1.13106 0.86122 1.03311 0.91562 1.40277 1.30911 1.18781 0.47504 0.43203 0.36539 1.17495 0.81383 0.72715 0.93885 0.81579 0.77202 0.76797 0.17549 0.29505 0.27044 1.17496 0.81388 0.78848 0.51297 0.86735 0.75594 0.66546 0.02844 0.11160 0.07937 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br Br Br F F C C 0.214263 0.214230 0.206870 0.140944 -0.113150 -0.113163 -0.751536 0.201541 0.00000 -2.66126861e-01 -4.64885296e-01 -2.02382340e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6764 -1.1816 -0.0514 1.3625 -80.8579 -79.4498 -81.0448 -2.9358 -0.1470 0.1026 -0.4071 1.0010 -0.5940 -2.9358 -0.1470 0.1026 64.7161 63.8880 1.2790 16.6413 19.1624 0.5423 13.4854 10.0808 1.8207 0.1247 -1114.2000 -751.7379 -620.1398 37.7807 4.0466 46.8765 -4.5504 8.2210 -3.2603 -282.6376 -296.1241 -220.6679 0.9606 -0.8588 41.0143 0 -329.0899465 3.373E-9 2.404E-4 -0.3026546,0.7442473,-0.4415927,-2.182721,-0.1092893,0.0762507 C01 [X(C2Br4F2)] -0.2661269 -0.4648853 -0.0202382 @ -0.000175837 -0.000170790 0.000259778 -0.000212166 -0.000235251 -0.000415804 -0.000141368 -0.000055251 0.000119335 0.000080468 -0.000102105 0.000083661 -0.000158597 -0.000126102 0.000026481 -0.000239287 -0.000126689 -0.000082390 0.000504874 0.000629761 0.000019665 0.000341914 0.000186427 -0.000010727 381.6342063999999 AuxInfo=1/0/N:7,8,1,2,3,4,5,6/E:(3,4,5)(7,8)/rA:8BrBrBrBrFFCC/rB:;;;;;s1s2s3;s4s5s6s7;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000165123 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2Br4F2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 381.6342063999999 0 1 AuxInfo=1/0/N:7,8,1,2,3,4,5,6/E:(3,4,5)(7,8)/rA:8BrBrBrBrFFCC/rB:;;;;;s1s2s3;s4s5s6s7;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22109.inp" -scrdir="/scratch/" chk=000165123-Freq.chk nprocshared=4 mem=7GB #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 000165123 1 2 3 4 5 6 7 8 79 79 79 79 19 19 12 12 78.9183361 78.9183361 78.9183361 78.9183361 18.9984033 18.9984033 12.0000000 12.0000000 3 3 3 3 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| 0.000642 0.000242 0.012997 0.005738 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.329576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 294.5368532878 84 172 84 29 29 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 0 381.6342063999999 AuxInfo=1/0/N:7,8,1,2,3,4,5,6/E:(3,4,5)(7,8)/rA:8BrBrBrBrFFCC/rB:;;;;;s1s2s3;s4s5s6s7;/rC:;;;;;;;; 0.000000 3.289160 0.000000 3.276268 3.273822 0.000000 3.620938 3.610793 4.811217 0.000000 4.213895 3.215006 3.140542 2.783761 0.000000 3.205975 4.214453 3.150813 2.783978 2.265666 0.000000 2.001011 2.000891 2.015502 3.019253 2.442298 2.442343 0.000000 2.935478 2.935794 2.913874 2.002214 1.413058 1.413092 1.572703 0.000000 C2Br4F2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 381.6342063999999 AuxInfo=1/0/N:7,8,1,2,3,4,5,6/E:(3,4,5)(7,8)/rA:8BrBrBrBrFFCC/rB:;;;;;s1s2s3;s4s5s6s7;/rC:;;;;;;;; 0.5533234 0.3674021 0.3575341 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= 990 NPrTT= 4386 LenC2= 986 LenP2D= 3693. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.07D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -328.979352292128 -328.970311351270 0.009040940858 -329.080085409454 -0.109774058184 -329.082671062275 -0.002585652821 -329.089681807367 -0.007010745092 -329.089906481228 -0.000224673861 -329.089931772517 -0.000025291289 -329.089932921251 -0.000001148734 -329.089932938346 -0.000000017095 -329.089932940340 -0.000000001994 -329.089932940555 -0.000000000215 -329.089932940562 -0.000000000006 -329.089932940563 -0.000000000001 -329.089932941 13 2.923304072483e+02 -1.345931859004e+03 4.299746655273e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7321647. IVT= 40870 IEndB= 40870 NGot= 939524096 MDV= 933108992 LenX= 933108992 LenY= 933101495 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= 3570 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= 939523928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7281887. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 5.91D-15 3.70D-09 XBig12= 1.74D+02 4.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.91D-15 3.70D-09 XBig12= 4.50D+01 1.63D+00. 24 vectors produced by pass 2 Test12= 5.91D-15 3.70D-09 XBig12= 7.76D-01 2.31D-01. 24 vectors produced by pass 3 Test12= 5.91D-15 3.70D-09 XBig12= 1.27D-03 5.50D-03. 24 vectors produced by pass 4 Test12= 5.91D-15 3.70D-09 XBig12= 1.29D-06 1.85D-04. 9 vectors produced by pass 5 Test12= 5.91D-15 3.70D-09 XBig12= 5.05D-10 4.35D-06. 3 vectors produced by pass 6 Test12= 5.91D-15 3.70D-09 XBig12= 4.71D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 132 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.075 -0.138 85.594 20.570 0.045 73.777 173.429 -0.414 164.402 61.046 0.124 133.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT150.300S 2017-09-11T13:34:40.000+02:00 -24.33256 -24.33256 -10.16196 -10.10056 -1.19491 -1.13926 -0.85526 -0.79292 -0.77177 -0.76761 -0.69470 -0.59106 -0.53373 -0.50655 -0.49909 -0.43357 -0.42509 -0.39706 -0.39554 -0.37949 -0.35675 -0.31005 -0.30642 -0.30274 -0.29618 -0.29243 -0.27749 -0.27376 -0.26754 -0.14463 -0.12759 -0.10675 -0.08278 0.01517 0.01818 0.02218 0.02258 0.02681 0.05425 0.05536 0.05597 0.06106 0.06884 0.07563 0.08292 0.08416 0.08587 0.08933 0.28425 0.30381 0.31568 0.33443 0.34057 0.35058 0.37348 0.40444 0.41121 0.41243 0.42003 0.42590 0.44894 0.47410 0.47827 0.49502 0.50821 0.51015 0.63998 0.77970 0.83314 0.88787 0.89931 0.96866 1.00496 1.10015 1.72863 1.89498 5.43436 6.47359 6.82379 7.43271 22.24924 22.41958 52.87212 52.93434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br Br Br F F C C 0.214290 0.214264 0.206864 0.140941 -0.113157 -0.113170 -0.751701 0.201669 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br Br Br Br F F C C 0.214290 0.214264 0.206864 0.140941 -0.113157 -0.113170 -0.751701 0.201669 0.00000 2.98112510e-02 2.32871761e-03 -5.35068145e-01 9.90748785e+01 -1.37791536e-01 8.55944757e+01 2.05698261e+01 4.49514307e-02 7.37765588e+01 -8.4386 -0.0002 -0.0001 0.0003 0.2584 4.4718 57.4056 94.6949 115.0330 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 57.3951 94.6945 115.0322 137.4532 166.0227 173.1287 207.7827 256.9910 260.7093 307.7164 355.9280 516.6977 600.6742 690.9289 720.7252 895.9301 1001.5192 1043.4208 32.5102 72.1051 44.3537 60.8487 51.8927 47.0871 42.2455 20.6624 31.1948 24.6857 18.2860 16.7508 12.7920 12.6639 12.9924 12.9092 13.2365 12.5846 0.0631 0.3809 0.3458 0.6773 0.8427 0.8316 1.0746 0.8040 1.2492 1.3772 1.3649 2.6349 2.7194 3.5619 3.9763 6.1052 7.8224 8.0725 0.2387 0.1910 0.5376 0.1122 0.0051 0.3195 0.2068 1.2843 0.4824 0.0096 6.2479 13.0662 189.2722 169.8027 68.0089 137.7435 100.5218 114.0460 35 35 35 35 9 9 6 6 -0.17 -0.11 -0.04 0.17 -0.12 0.04 0.00 0.15 0.00 0.00 0.35 0.00 -0.16 -0.47 -0.34 0.16 -0.47 0.34 0.00 -0.07 0.00 0.00 -0.20 0.00 -0.23 0.13 0.36 -0.23 -0.14 0.36 0.28 0.00 -0.33 0.24 0.00 -0.50 -0.12 0.03 0.14 -0.13 -0.02 0.13 0.04 0.00 0.15 0.02 0.00 0.11 0.38 0.03 -0.11 -0.38 0.03 0.12 0.00 0.29 0.00 0.00 -0.16 0.00 0.11 -0.39 -0.33 -0.11 -0.39 0.33 0.00 0.09 0.00 0.00 -0.13 0.00 0.28 0.20 0.18 0.29 -0.21 0.17 0.09 0.00 -0.36 -0.50 0.00 0.14 -0.24 -0.01 -0.19 -0.24 0.02 -0.19 -0.09 0.00 -0.09 -0.23 0.00 -0.17 0.11 -0.23 0.37 -0.12 -0.23 -0.37 0.00 0.39 0.00 0.00 0.07 0.00 -0.16 0.14 0.33 0.16 0.14 -0.33 0.00 -0.33 0.00 0.00 -0.11 0.00 0.01 -0.38 -0.05 0.02 0.38 -0.04 0.37 0.00 -0.05 -0.21 0.00 -0.05 -0.35 0.01 0.24 -0.35 -0.02 0.24 0.01 0.00 0.30 -0.16 0.00 0.21 -0.16 0.12 -0.02 -0.16 -0.12 -0.03 0.42 0.00 0.33 -0.22 0.00 -0.01 0.15 -0.05 -0.42 0.15 0.05 -0.42 0.23 0.00 -0.17 0.12 0.00 -0.31 -0.01 -0.06 0.04 0.00 -0.07 -0.06 0.00 -0.02 0.00 0.00 0.12 0.00 0.68 0.04 -0.07 -0.70 0.04 0.10 0.00 0.09 0.00 0.00 0.02 0.01 0.00 0.25 -0.19 0.00 -0.24 -0.19 0.14 0.00 0.07 0.04 0.00 0.03 -0.38 0.08 0.46 -0.32 -0.09 0.46 -0.03 0.00 0.12 -0.12 0.00 0.27 -0.01 -0.02 0.02 -0.01 0.02 0.02 0.03 0.00 -0.01 0.26 0.00 0.18 -0.52 -0.15 -0.35 -0.52 0.15 -0.35 0.03 0.00 0.00 -0.13 0.00 -0.22 0.01 0.08 -0.06 -0.01 0.08 0.06 0.00 0.00 0.00 0.00 0.08 0.00 0.12 -0.26 0.49 -0.11 -0.26 -0.49 0.00 -0.26 0.00 0.00 -0.52 0.00 -0.01 -0.02 0.03 -0.01 0.02 0.03 0.00 0.00 0.01 0.02 0.00 0.04 -0.08 0.55 0.05 -0.08 -0.56 0.05 0.17 0.00 -0.34 0.07 0.00 -0.46 -0.02 0.01 -0.01 -0.02 -0.01 -0.01 -0.07 0.00 -0.03 -0.05 0.00 0.00 -0.08 -0.06 0.02 -0.08 0.06 0.02 0.84 0.00 0.27 0.43 0.00 -0.02 0.00 0.04 -0.02 0.00 0.04 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.09 -0.13 -0.04 0.09 0.13 0.00 -0.97 0.00 0.00 0.09 0.00 0.00 0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 -0.02 0.02 0.00 0.01 0.10 0.18 -0.13 0.10 -0.18 -0.13 0.05 0.00 0.82 -0.45 0.00 -0.07 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.07 -0.17 0.16 0.07 0.17 0.16 0.41 0.00 -0.26 -0.70 0.00 -0.40 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.25 -0.16 0.03 0.24 0.16 0.00 0.06 0.00 0.00 -0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.13 -0.15 0.00 -0.13 -0.15 0.34 0.00 -0.31 -0.34 0.00 0.77 298.150 1.00000 1 2 3 4 5 6 7 8 35 35 35 35 9 9 6 6 78.91834 78.91834 78.91834 78.91834 18.99840 18.99840 12.00000 12.00000 377.67015 3261.63895 4912.16895 5047.74505 0.99997 3.0E-5 -0.00795 -3.0E-5 1.0 -9.0E-4 0.00795 9.0E-4 0.99997 asymmetric 1 0.02656 0.01763 0.01716 0.55332 0.36740 0.35753 45474.5 82.58 136.24 165.51 197.76 238.87 249.09 298.95 369.75 375.10 442.73 512.10 743.41 864.24 994.09 1036.96 1289.04 1440.96 1501.25 0.017320 0.027286 0.028231 -0.021820 -329.072613 -329.062647 -329.061702 -329.111753 17.122 31.142 105.341 0.000 0.000 0.000 0.889 2.981 43.679 0.889 2.981 32.758 15.345 25.180 28.904 1 0.596 1.975 4.545 2 0.603 1.953 3.561 3 0.608 1.937 3.182 4 0.614 1.916 2.839 5 0.624 1.884 2.480 6 0.627 1.876 2.401 7 0.641 1.829 2.063 8 0.667 1.751 1.682 9 0.669 1.745 1.657 10 0.698 1.659 1.375 11 0.731 1.563 1.140 12 0.872 1.213 0.618 13 0.959 1.030 0.448 0.108813e+11 10.036681 23.110313 0.100802e+19 18.003467 41.454515 0.117168e-04 -4.931193 -11.354491 1 0.359898e+01 0.556180 1.280652 2 0.216943e+01 0.336345 0.774463 3 0.177853e+01 0.250061 0.575786 4 0.148032e+01 0.170354 0.392255 5 0.121540e+01 0.084721 0.195077 6 0.116283e+01 0.065515 0.150853 7 0.956730e+00 -0.019211 -0.044234 8 0.756905e+00 -0.120959 -0.278517 9 0.744752e+00 -0.127988 -0.294703 10 0.615316e+00 -0.210902 -0.485620 11 0.516356e+00 -0.287050 -0.660958 12 0.313340e+00 -0.503984 -1.160466 13 0.248415e+00 -0.604823 -1.392656 0.108541e+04 3.035593 6.989712 1 0.413355e+01 0.616323 1.419137 2 0.272630e+01 0.435574 1.002946 3 0.234747e+01 0.370601 0.853340 4 0.206248e+01 0.314389 0.723908 5 0.181423e+01 0.258693 0.595663 6 0.176577e+01 0.246933 0.568585 7 0.157951e+01 0.198521 0.457112 8 0.140714e+01 0.148338 0.341560 9 0.139703e+01 0.145205 0.334346 10 0.129285e+01 0.111549 0.256850 11 0.121877e+01 0.085920 0.197839 12 0.109007e+01 0.037454 0.086241 13 0.105831e+01 0.024613 0.056673 0.100000e+01 0.000000 0.000000 0.288486e+09 8.460124 19.480156 0.321921e+07 6.507750 14.984647 000165123 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0758 0.0059 -1.3600 1.3621 -78.2449 -81.0507 -83.2987 -0.0106 2.5454 0.0065 2.6199 -0.1860 -2.4339 -0.0106 2.5454 0.0065 2.4809 0.4695 -31.5559 3.2898 -0.0891 -4.7145 6.6235 -0.1473 -21.3590 -0.0959 -1070.9585 -619.6647 -681.6345 -0.5309 54.9898 0.1512 -0.1170 24.4123 0.6218 -313.5217 -302.4078 -205.5903 -0.2170 4.9153 -0.0785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(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 1-A -329.0899329 2.592E-9 2.422E-4 0.0173203 0.0272864 C01 [X(C2Br4F2)] -0.2659438 -0.4648184 -0.0202434 -0.0358 -0.0372978 0.0869924 -0.029209 -0.2429213 0.3495454 0.0557116 0.3158861 -0.5377248 -0.0388388 -0.0345398 -0.0990692 -0.0299047 -0.1885479 -0.3189074 -0.0676551 -0.2851393 -0.5893487 -0.2507914 0.3691808 0.0175607 0.293059 -0.5910656 -0.0261856 0.0136084 -0.0263706 -0.028556 -0.4091357 0.3186445 0.0195302 0.284978 -0.323816 -0.018537 0.0183022 -0.0190347 -0.0038135 -0.4470592 -0.0811932 0.130937 -0.017739 -0.5839965 0.3098364 0.027681 0.3088212 -0.5421732 -0.4494125 -0.0753073 -0.1407144 -0.0213915 -0.5244443 -0.3076279 -0.0314793 -0.3063586 -0.5992513 0.1951478 -0.4071679 -0.0077003 -0.1082348 1.1086221 -0.0122523 0.00702 -0.0088638 1.3679588 1.4358898 -0.0523193 -0.0075364 -0.3715581 1.3461695 0.0241284 -0.0231887 0.0210596 0.9329086 77.5605123|-22.4396956|95.2515022|-0.9814813|0.6523626|85.6338985 0.03333507 0.01284266 0.06402352 -0.02046190 -0.05156043 0.09813757 0.00332474 0.00028433 0.00080562 0.03422756 0.00042832 0.00381514 0.00440271 0.01171822 0.05550144 -0.00134625 -0.00153257 -0.02961731 0.02274220 0.04783922 0.10596660 0.00151749 0.00489691 -0.00210057 0.00164717 0.00447286 0.00239565 0.06355575 0.00853973 -0.02164006 0.01111169 0.00792272 -0.01935396 -0.01264445 -0.05113291 0.09907960 -0.00526778 0.01589254 -0.00376067 0.00587767 -0.01735728 -0.00633579 -0.00258797 0.00352616 0.02728106 -0.00517953 0.00005528 0.00265092 -0.00551675 0.00031893 -0.00262205 -0.00133058 -0.00128512 -0.00004225 0.07736921 -0.00051316 0.00123990 -0.00009936 -0.00024318 0.00118674 0.00024330 -0.00079160 0.00166706 0.00007025 -0.05821070 0.09501519 0.00331406 -0.00068918 -0.00048069 -0.00336944 0.00083868 -0.00029371 -0.00001962 0.00008528 0.00015964 -0.00324812 0.00398223 0.02652510 -0.00276039 -0.00158353 0.00090436 -0.00147969 -0.00185336 -0.00035699 -0.00347013 -0.00091085 0.00204821 0.00040487 0.01551476 -0.00816784 0.06491032 -0.00128625 0.00090244 -0.00107135 -0.00173200 -0.00107537 -0.00029634 0.00043176 0.00269258 -0.00105186 0.01006349 -0.02762424 0.01789101 0.02681498 0.13788783 -0.00003372 -0.00110582 0.00233755 -0.00049337 -0.00038913 0.00243907 0.00139218 -0.00036563 0.00037588 -0.00486478 0.01467414 -0.00206282 -0.03530352 -0.10764318 0.19993639 -0.00153239 -0.00193457 0.00024327 -0.00277766 -0.00148009 -0.00094097 -0.00333245 -0.00069406 -0.00197521 0.00070174 0.01430854 0.00952587 0.00975558 0.00131386 0.00153218 0.06625191 -0.00184052 -0.00115588 -0.00000417 -0.00127160 0.00071521 0.00092717 0.00049903 0.00252121 0.00119447 0.00913130 -0.02416792 -0.02024101 0.00166348 0.01406083 0.01072230 0.02532979 0.11761398 0.00044661 0.00014111 0.00251010 0.00001124 0.00100778 0.00254993 -0.00125554 0.00057483 0.00056293 0.00571029 -0.01712865 -0.00578621 -0.00282253 -0.00336998 -0.06112079 0.04072144 0.09906307 0.21865679 -0.02647309 -0.01449215 0.01869847 -0.02689589 -0.01331769 -0.02036722 -0.04222954 0.03134056 0.00152301 -0.01309400 0.00200011 0.00022187 -0.00957019 -0.00621770 0.00719548 -0.01015220 -0.00589321 -0.00784611 0.26324377 -0.00671030 -0.03943217 0.02828410 -0.00656835 -0.03495759 -0.02647100 0.01812208 -0.05152055 -0.00148880 0.01880546 -0.00681808 -0.00062204 -0.02101018 -0.01336581 0.01371399 -0.01899837 -0.01027261 -0.01302599 0.03431245 0.19601834 0.00698420 0.02521872 -0.05550240 -0.00805443 -0.02335833 -0.05950317 0.00099841 -0.00161399 -0.01924772 0.00103643 -0.00043484 0.00166025 0.02324520 0.01861566 -0.01361110 -0.02526949 -0.01812310 -0.01609115 0.00090837 -0.00025290 0.19606334 -0.00223190 -0.00006893 -0.00074018 -0.00252948 -0.00028718 0.00049564 -0.01635772 0.00621994 0.00042432 -0.05335496 0.02793522 0.00174321 -0.05779039 -0.02938813 0.03057555 -0.05891453 -0.02761827 -0.03496540 -0.13482887 -0.01795279 0.00015131 0.32600786 -0.01146048 -0.00775290 0.00893682 -0.01011014 -0.00583162 -0.00806533 0.02350187 -0.01344589 -0.00078547 0.02112136 -0.04049866 -0.00124496 -0.01863530 -0.11347826 0.07039334 -0.01784509 -0.09931482 -0.06726216 -0.02773237 -0.03965152 -0.00005123 0.04116015 0.31997367 0.01636479 0.01363563 -0.01362415 -0.01751950 -0.01298364 -0.01520561 0.00117746 -0.00067388 0.00096467 0.00137957 -0.00130707 -0.01972155 0.02045310 0.07692604 -0.12829418 -0.02383711 -0.07353873 -0.14128160 -0.00033386 -0.00013736 -0.03376805 0.00231554 -0.00192099 0.35093047 0.00016212 0.00014727 -0.00027485 0.00020764 0.00020072 0.00039817 0.00017604 0.00007913 -0.00015760 0.00002686 0.00014277 -0.00007973 0.00012037 0.00018734 0.00000832 0.00018205 0.00010262 0.00007261 -0.00050609 -0.00064154 0.00005006 -0.00036900 -0.00021831 -0.00001698 -0.000162122 -0.000147274 0.000274847 -0.000207644 -0.000200718 -0.000398168 -0.000176041 -0.000079128 0.000157604 -0.000026865 -0.000142771 0.000079734 -0.000120368 -0.000187338 -0.000008322 -0.000182048 -0.000102619 -0.000072614 0.000506090 0.000641535 -0.000050064 0.000368997 0.000218313 0.000016984 381.6342063999999 AuxInfo=1/0/N:7,8,1,2,3,4,5,6/E:(3,4,5)(7,8)/rA:8BrBrBrBrFFCC/rB:;;;;;s1s2s3;s4s5s6s7;/rC:;;;;;;;;