Gaussian 09 GINC-KIMIK2035 CBGUSER 000136478 EM64L-G09RevD.01 10-Jul-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 128.4803096 0 1 AuxInfo=1/0/N:6,7,5,1,2,3,4/E:(5,6,7)/CRV:1.2,2.2/rA:7ClFFFCC2C2/rB:;;;s2s3s4;s5;s1s6;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13316.inp" -scrdir="/scratch/" chk=000136478.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 000136478 1 2 3 4 5 6 7 35 19 19 19 12 12 12 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 3 1 1 1 0 0 0 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 1 2 3 4 5 6 7 5 5 5 6 7 1.7535 1.3514 1.3516 1.3517 1.4515 1.2003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 5 5 5 5 5 5 3 4 6 4 6 6 108.0312 108.0344 110.8901 108.0293 110.8628 110.8723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A7 A8 A9 A10 5 1 5 1 6 7 6 7 7 6 7 6 3 3 3 3 -1 -1 -2 -2 179.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9759 180.0156 180.0063 D1 D2 D3 D4 2 2 2 3 5 5 5 5 4 6 6 6 3 3 4 4 -116.6353 120.0013 -120.0116 119.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 30 100 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 7 7 7 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= 1081 NPrTT= 5606 LenC2= 977 LenP2D= 3686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.16D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.04730 0.04730 0.04730 0.04731 0.08066 0.08812 0.13769 0.24689 0.25000 0.29851 0.31876 0.48357 0.54675 0.54711 1.05553 RFO step: Lambda=-7.47805298D-07 EMin= 4.73024123D-02 1 2 0.00043412 0.00000019 0.00000054 0.00000051 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 3.19824 2.68029 2.68038 2.68067 2.73831 2.31945 1.85732 1.85734 1.96129 1.85731 1.96144 1.96126 3.14150 3.14146 3.14201 3.14159 -1.97574 2.09444 -2.09434 2.09441 0.00045 0.00004 0.00001 -0.00001 -0.00033 -0.00057 -0.00005 -0.00007 0.00005 -0.00007 0.00006 0.00008 0.00001 0.00001 0.00000 0.00000 0.00013 0.00001 0.00000 0.00000 0.00041 0.00056 0.00055 0.00053 -0.00135 -0.00016 -0.00031 -0.00029 0.00028 -0.00030 0.00029 0.00024 0.00000 -0.00003 0.00002 -0.00001 0.00061 0.00001 0.00001 -0.00001 0.00107 -0.00030 -0.00034 -0.00036 0.00030 -0.00039 -0.00034 -0.00018 0.00016 -0.00016 0.00018 0.00027 0.00022 0.00031 0.00006 -0.00002 0.00053 -0.00019 -0.00008 0.00011 0.00148 0.00026 0.00021 0.00017 -0.00105 -0.00055 -0.00065 -0.00047 0.00045 -0.00046 0.00047 0.00051 0.00022 0.00028 0.00007 -0.00003 0.00115 -0.00018 -0.00007 0.00011 3.19972 2.68055 2.68059 2.68084 2.73726 2.31890 1.85667 1.85687 1.96173 1.85686 1.96191 1.96177 3.14172 3.14174 3.14208 3.14156 -1.97459 2.09426 -2.09441 2.09452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000569 0.000185 0.000936 0.000434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.479308e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 3 4 5 6 7 5 5 5 6 7 1.6924 1.4184 1.4184 1.4185 1.4491 1.2274 -DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0006 A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 5 5 5 5 5 5 3 4 6 4 6 6 106.4166 106.4179 112.3734 106.4163 112.3823 112.3717 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A7 A8 A9 5 1 5 6 7 6 7 6 7 3 3 3 -1 -1 -2 179.9946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9923 180.0239 D1 D2 D3 2 2 2 5 5 5 4 6 6 3 3 4 -113.2015 120.0025 -119.9967 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 128.4803096 AuxInfo=1/0/N:6,7,5,1,2,3,4/E:(5,6,7)/CRV:1.2,2.2/rA:7ClFFFCC2C2/rB:;;;s2s3s4;s5;s1s6;/rC:;;;;;;; 0.000000 5.047682 0.000000 5.046940 2.187198 0.000000 5.047666 2.187278 2.187404 0.000000 4.405300 1.351374 1.351617 1.351662 0.000000 2.953800 2.309097 2.308914 2.309084 1.451500 0.000000 1.753500 3.378420 3.378073 3.378423 2.651800 1.200300 0.000000 5.5601432 0.8348799 0.8348661 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-0.00121 0.15818 -0.51829 0.23213 0.53605 0.00007 0.27801 0.27256 0.00127 -0.00016 0.14170 0.12979 -0.00005 -0.01382 -0.00242 0.00013 0.04632 0.00592 0.00000 -0.00008 -0.00009 -0.00006 0.04469 -0.00421 0.00001 -0.01296 0.02761 0.00001 0.02365 0.00067 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00080 0.00210 0.00000 0.00000 0.00068 -0.00047 -0.00058 -0.00022 -0.00035 0.00508 -0.00913 0.01981 -0.00251 0.00000 0.00000 0.01045 0.00002 0.00000 -0.03939 0.00408 0.00938 -0.07260 0.00005 -0.00002 -0.08868 0.00002 0.00002 0.00000 -0.00001 -0.01013 -0.00001 -0.00005 0.00000 0.00004 0.00006 0.21546 0.00005 0.00006 -0.50365 -0.18197 0.07509 -1.77079 1.88538 2.72060 -0.00072 -0.00720 -0.00044 -0.00014 -1.19940 0.00253 0.00203 -1.12383 1.30163 -0.00011 0.00060 1.13297 -0.00414 0.00049 -0.41151 0.00181 0.00302 0.00007 -0.19468 2.50776 4.42933 0.00347 0.00285 -2.31482 -0.00111 0.00026 -0.55669 0.00018 0.00024 0.28371 -1.39022 0.10574 -0.04399 0.43894 -0.00008 0.00003 0.08473 -0.28774 0.00000 0.00006 0.00008 -0.00033 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00131 0.00199 0.00000 -0.00012 0.00071 -0.00001 0.00000 0.00000 -0.00001 0.00275 -0.01336 -0.00002 0.02289 -0.00545 -0.00890 0.04972 -0.00009 -0.02862 0.12213 0.00004 -0.02960 0.07824 -0.00045 0.54866 0.01011 -0.00040 0.51889 -0.10932 -0.05849 0.00015 0.00099 0.83559 0.25514 -0.61818 0.26794 0.00065 1.19174 -1.21575 -0.00098 0.00092 0.74687 -0.81562 -0.00055 -0.05613 0.31902 -0.00048 0.12454 -0.97007 0.00000 -0.00032 0.00191 0.00073 0.04145 0.43900 -0.00064 -0.33901 -0.15935 0.00000 0.00664 -0.23376 0.00018 -0.00044 0.00003 0.00001 0.00000 -0.03883 -0.01476 0.00000 -0.00009 0.00000 -0.00027 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00199 0.00131 0.00000 0.00072 0.00012 0.00000 0.00000 0.00001 -0.00002 -0.01339 -0.00274 -0.00001 0.00543 0.02287 0.04965 0.00892 0.00028 0.12215 0.02862 -0.00001 0.07822 0.02961 -0.00044 -0.01018 0.54873 0.00066 0.11102 0.52185 0.00986 -0.00071 0.00235 -0.25490 0.83543 -0.26776 -0.61868 0.00001 -1.21566 -1.19168 -0.00599 0.00077 -0.81554 -0.74697 0.00067 0.31868 0.05617 -0.00045 -0.97005 -0.12443 0.00022 -0.00002 0.00195 0.00035 0.43877 -0.04131 -0.00037 -0.15930 0.33915 -0.00005 -0.23375 -0.00664 0.00010 -0.00034 0.00004 -0.00004 -0.00003 -0.01475 0.03885 0.00000 -0.00007 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74388 1.22394 0.97551 1.00887 1.12015 0.88825 1.77798 1.80379 1.80379 0.22882 0.22676 0.22676 0.61270 0.94173 0.94173 0.48973 0.93470 0.93470 1.13099 0.86124 1.03184 0.89857 1.37776 1.39944 1.15750 0.45882 0.48545 0.32391 1.13099 0.86124 1.03184 0.89860 1.37789 1.26412 1.29259 0.45900 0.39522 0.41421 1.13099 0.86124 1.03184 0.89861 1.37778 1.17162 1.38517 0.45891 0.33351 0.47605 1.17462 0.81407 0.82683 0.19924 0.90925 0.74232 0.74232 0.12228 0.07970 0.07966 1.17431 0.81421 0.74577 0.20783 0.93149 0.84973 0.84973 -0.18198 0.16714 0.16716 1.17441 0.81416 0.71750 0.67124 0.87879 0.83589 0.83588 -0.04675 0.22125 0.22124 2.4312 0.0003 -0.0014 2.4312 -40.3857 -45.3869 -45.3855 0.0004 0.0024 -0.0001 3.3337 -1.6676 -1.6661 0.0004 0.0024 -0.0001 -45.3405 0.8539 1.1842 -22.9430 0.0050 0.0011 -22.9448 -0.8555 -1.1897 -0.0004 -1085.6977 -110.0940 -110.0736 0.0003 0.0148 -0.9881 -0.0003 -1.3485 -0.0004 -224.4418 -224.4360 -36.6947 0.0007 1.3507 0.9661 0 0 0 0 0 0 0 128.4803096 AuxInfo=1/0/N:6,7,5,1,2,3,4/E:(5,6,7)/CRV:1.2,2.2/rA:7ClFFFCC2C2/rB:;;;s2s3s4;s5;s1s6;/rC:;;;;;;; 0.000000 5.080889 0.000000 5.081047 2.271718 0.000000 5.081275 2.271859 2.271871 0.000000 4.368891 1.418351 1.418396 1.418547 0.000000 2.919838 2.382458 2.382620 2.382597 1.449053 0.000000 1.692437 3.473410 3.473625 3.473701 2.676454 1.227401 0.000000 5.1541122 0.8225660 0.8225547 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= 76 76 76 76 76 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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= 1081 NPrTT= 5606 LenC2= 968 LenP2D= 3653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.28D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 76 76 76 76 76 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -873.153339994438 -873.169924767336 -0.016584772898 -873.268885676441 -0.098960909105 -873.264588447942 0.004297228499 -873.302794920218 -0.038206472277 -873.303757014415 -0.000962094197 -873.303796974744 -0.000039960329 -873.303802846682 -0.000005871938 -873.303813211654 -0.000010364973 -873.303813269000 -0.000000057346 -873.303813249423 0.000000019577 -873.303813271355 -0.000000021932 -873.303813271752 -0.000000000397 -873.303813271764 -0.000000000012 -873.303813271761 0.000000000003 -873.303813272 15 8.707365766749e+02 -2.732118293780e+03 6.577478057264e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5683957. IVT= 37752 IEndB= 37752 NGot= 939524096 MDV= 934738524 LenX= 934738524 LenY= 934731999 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.56522773e-01 1.35407970e-04 -5.55375163e-04 1 2 3 4 5 6 7 17 9 9 9 6 6 6 -0.026519913 -0.000015279 -0.000012495 -0.022193552 0.010099837 -0.047809288 -0.022145287 0.036275114 0.032559873 -0.022141521 -0.046318860 0.015142987 0.050683082 -0.000037300 0.000143446 -0.037873246 -0.000021065 -0.000038737 0.080190437 0.000017553 0.000014214 0.080190437 0.030666190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -873.316451704663 -873.316458980090 -0.000007275427 -873.316429168854 0.000029811236 -873.316484855781 -0.000055686927 -873.316487262833 -0.000002407053 -873.316487270916 -0.000000008083 -873.316487271792 -0.000000000876 -873.316487271818 -0.000000000025 -873.316487271816 0.000000000001 -873.316487272 9 8.702584677642e+02 -2.719379779387e+03 6.517822402490e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5683957. IVT= 37752 IEndB= 37752 NGot= 939524096 MDV= 934738524 LenX= 934738524 LenY= 934731999 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= 3081 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 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 -100.799882 -24.317638 -24.317633 -24.317592 -10.187400 -10.021147 -9.976993 -9.278059 -7.105108 -7.089053 -7.089053 -1.202408 -1.124864 -1.124807 -0.881507 -0.762311 -0.677966 -0.570987 -0.532699 -0.532681 -0.512352 -0.401904 -0.401895 -0.393148 -0.393147 -0.378054 -0.373073 -0.373054 -0.355931 -0.291943 -0.291940 -0.075805 -0.075793 -0.070543 0.030217 0.094606 0.094653 0.129148 0.155181 0.234516 0.234523 0.234957 0.335516 0.335527 0.365747 0.438166 0.441014 0.441036 0.612057 0.651273 0.651279 0.734168 0.744191 0.744222 0.804494 0.891832 0.891864 0.930661 0.964985 0.994684 1.069540 1.089775 1.089808 1.172849 1.777450 1.777524 2.133114 5.804000 5.804001 5.820283 8.752698 22.113041 22.434966 22.698760 52.893072 52.893094 53.036915 217.659991 137.016940 37.166354 37.167327 37.166992 15.967651 15.954615 15.953460 21.399236 20.478144 20.500091 20.500091 3.288803 3.874616 3.874610 2.861877 2.122113 2.441908 2.450759 2.726418 2.726140 2.407442 3.003955 3.003421 2.078928 2.079229 3.138625 3.232170 3.232236 3.516539 1.899256 1.899286 2.229513 2.229290 3.073934 4.377429 3.098070 3.098300 1.608845 1.759660 1.278342 1.278377 1.315144 1.658158 1.658275 2.187867 2.419010 1.813999 1.814024 2.882608 3.138252 3.138202 3.062999 3.383985 3.383986 3.564822 3.306212 3.306313 3.468537 3.305134 3.411478 3.923243 3.428805 3.428892 3.396156 6.306231 6.306366 6.469483 16.504713 16.504713 16.582405 34.885120 57.382828 57.362198 57.445885 135.441763 135.441759 135.432962 561.971534 8.702584677642D+02 PT96.500S 2017-07-10T18:32:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 Cl F F F C C C 0.116241 -0.125525 -0.125700 -0.125737 0.309721 0.274627 -0.323627 0.00000 -10.02115 -9.97699 -9.27806 -7.10511 -7.08905 -7.08905 -1.20241 -1.12486 -1.12481 -0.88151 -0.76231 -0.67797 -0.57099 -0.53270 -0.53268 -0.51235 -0.40190 -0.40190 -0.39315 -0.39315 -0.37805 -0.37307 -0.37305 -0.35593 -0.29194 -0.29194 -0.07581 -0.07579 -0.07054 0.03022 0.09461 0.09465 0.12915 0.15518 0.23452 0.23452 0.23496 0.33552 0.33553 0.36575 0.43817 0.44101 0.44104 0.61206 0.65127 0.65128 0.73417 0.74419 0.74422 0.80449 0.89183 0.89186 0.93066 0.96499 0.99468 1.06954 1.08978 1.08981 1.17285 1.77745 1.77752 2.13311 5.80400 5.80400 5.82028 8.75270 22.11304 22.43497 22.69876 52.89307 52.89309 53.03692 217.65999 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 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 -100.79988 -24.31764 -24.31763 -24.31759 -10.18740 -10.02115 -9.97699 -9.27806 -7.10511 -7.08905 -7.08905 -1.20241 -1.12486 -1.12481 -0.88151 -0.76231 -0.67797 -0.57099 -0.53270 -0.53268 -0.51235 -0.40190 -0.40190 -0.39315 -0.39315 -0.37805 -0.37307 -0.37305 -0.35593 -0.29194 -0.29194 -0.07581 -0.07579 -0.07054 0.03022 0.09461 0.09465 0.12915 0.15518 0.23452 0.23452 0.23496 0.33552 0.33553 0.36575 0.43817 0.44101 0.44104 0.61206 0.65127 0.65128 0.73417 0.74419 0.74422 0.80449 0.89183 0.89186 0.93066 0.96499 0.99468 1.06954 1.08978 1.08981 1.17285 1.77745 1.77752 2.13311 5.80400 5.80400 5.82028 8.75270 22.11304 22.43497 22.69876 52.89307 52.89309 53.03692 217.65999 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00176 0.00000 0.00000 0.00001 0.00000 0.00000 0.03191 -0.00859 0.00867 0.00565 0.00000 0.00000 -0.01428 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0.38984 -1.05778 -0.00014 -0.34896 -0.23539 0.00044 -0.90864 0.19850 0.00008 -0.00037 0.00027 -0.00058 0.39633 -0.23099 -0.00016 -0.16053 -0.38042 -0.00002 -0.21451 0.10935 -0.00003 0.00009 0.00001 -0.00004 -0.00006 -0.02447 -0.03762 0.00000 0.00002 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74387 1.22396 0.97530 1.00870 1.12205 0.87845 1.77936 1.80353 1.80353 0.22832 0.22652 0.22652 0.63611 0.94126 0.94127 0.46337 0.91792 0.91792 1.13105 0.86121 1.03381 0.91180 1.36535 1.39514 1.14148 0.46620 0.49332 0.35096 1.13105 0.86121 1.03380 0.91181 1.36533 1.25337 1.28324 0.46621 0.41378 0.43053 1.13105 0.86121 1.03381 0.91182 1.36530 1.15637 1.38022 0.46621 0.35941 0.48503 1.17483 0.81402 0.81698 0.30395 0.88065 0.71336 0.71335 0.11715 0.07936 0.07933 1.17430 0.81434 0.74308 0.21219 0.91587 0.84847 0.84847 -0.19321 0.17125 0.17126 1.17438 0.81420 0.73074 0.61535 0.89404 0.83400 0.83401 -0.03474 0.22500 0.22500 Mulliken charges: 1 1 2 3 4 5 6 7 Cl F F F C C C 0.162063 -0.150316 -0.150338 -0.150434 0.307022 0.293972 -0.311969 0.00000 1.32360934e+00 2.53737249e-04 -1.89183104e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3643 0.0006 -0.0005 3.3643 -39.7353 -45.5798 -45.5790 -0.0006 0.0001 0.0003 3.8961 -1.9485 -1.9476 -0.0006 0.0001 0.0003 -38.3723 0.8935 1.2424 -22.0177 0.0035 -0.0015 -22.0193 -0.8897 -1.2361 -0.0005 -1082.1184 -116.1708 -116.1564 0.0087 0.0411 -0.9909 0.0022 -1.3326 0.0020 -225.7924 -225.7880 -38.7216 0.0016 1.3999 0.9967 0 -873.3164873 8.521E-9 2.824E-4 2.8966382,-1.4486387,-1.4479994,-0.0004278,0.0000803,0.0002261 C01 [X(C3Cl1F3)] 1.3236093 0.0002537 -0.0001892 @ 0.000452785 -0.000004282 -0.000001872 -0.000093033 0.000018247 0.000002729 -0.000085198 -0.000003866 -0.000029808 -0.000073606 0.000035725 -0.000013187 0.000586588 -0.000052743 0.000037387 0.000233843 0.000004291 0.000000814 -0.001021379 0.000002628 0.000003936 128.4803096 AuxInfo=1/0/N:6,7,5,1,2,3,4/E:(5,6,7)/CRV:1.2,2.2/rA:7ClFFFCC2C2/rB:;;;s2s3s4;s5;s1s6;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000136478 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(C3ClF3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.4803096 0 1 AuxInfo=1/0/N:6,7,5,1,2,3,4/E:(5,6,7)/CRV:1.2,2.2/rA:7ClFFFCC2C2/rB:;;;s2s3s4;s5;s1s6;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14398.inp" -scrdir="/scratch/" chk=000136478-Freq.chk nprocshared=4 mem=3GB #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 000136478 1 2 3 4 5 6 7 35 19 19 19 12 12 12 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 3 1 1 1 0 0 0 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| 0.001022 0.000280 0.001499 0.000634 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -8.315929e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 324.0225488309 78 180 78 31 31 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 128.4803096 AuxInfo=1/0/N:6,7,5,1,2,3,4/E:(5,6,7)/CRV:1.2,2.2/rA:7ClFFFCC2C2/rB:;;;s2s3s4;s5;s1s6;/rC:;;;;;;; 0.000000 5.080890 0.000000 5.081047 2.271718 0.000000 5.081276 2.271859 2.271871 0.000000 4.368891 1.418351 1.418396 1.418548 0.000000 2.919839 2.382458 2.382620 2.382597 1.449052 0.000000 1.692438 3.473410 3.473625 3.473701 2.676453 1.227401 0.000000 C3ClF3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 128.4803096 AuxInfo=1/0/N:6,7,5,1,2,3,4/E:(5,6,7)/CRV:1.2,2.2/rA:7ClFFFCC2C2/rB:;;;s2s3s4;s5;s1s6;/rC:;;;;;;; 5.1541114 0.8225658 0.8225545 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= 1081 NPrTT= 5606 LenC2= 968 LenP2D= 3653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.28D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 76 76 76 76 76 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -873.149056129799 -873.143931460952 0.005124668847 -873.274172817716 -0.130241356764 -873.270792085641 0.003380732075 -873.312342577056 -0.041550491416 -873.316282355317 -0.003939778260 -873.316491184998 -0.000208829681 -873.316499047708 -0.000007862710 -873.316494825461 0.000004222247 -873.316494874300 -0.000000048839 -873.316494724971 0.000000149329 -873.316494892575 -0.000000167604 -873.316494893784 -0.000000001209 -873.316494893849 -0.000000000065 -873.316494893847 0.000000000003 -873.316494893846 0.000000000001 -873.316494894 16 8.702584519325e+02 -2.719379695034e+03 6.517821993766e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684081. IVT= 37876 IEndB= 37876 NGot= 402653184 MDV= 397867488 LenX= 397867488 LenY= 397860963 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 402653032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5646992. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 6.07D-15 4.17D-09 XBig12= 1.56D+02 6.90D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 6.07D-15 4.17D-09 XBig12= 1.01D+02 3.52D+00. 21 vectors produced by pass 2 Test12= 6.07D-15 4.17D-09 XBig12= 8.64D-01 4.37D-01. 21 vectors produced by pass 3 Test12= 6.07D-15 4.17D-09 XBig12= 2.70D-03 2.06D-02. 21 vectors produced by pass 4 Test12= 6.07D-15 4.17D-09 XBig12= 9.32D-07 2.11D-04. 8 vectors produced by pass 5 Test12= 6.07D-15 4.17D-09 XBig12= 1.80D-10 4.66D-06. 4 vectors produced by pass 6 Test12= 6.07D-15 4.17D-09 XBig12= 2.62D-14 3.20D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 117 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 40.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.270 -0.002 23.571 0.001 0.000 23.569 157.084 -0.011 36.628 0.004 0.000 36.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT65.300S 2017-07-10T18:32:49.000+02:00 -100.79988 -24.31764 -24.31764 -24.31759 -10.18740 -10.02115 -9.97699 -9.27806 -7.10511 -7.08905 -7.08905 -1.20241 -1.12486 -1.12481 -0.88151 -0.76231 -0.67797 -0.57099 -0.53270 -0.53268 -0.51235 -0.40191 -0.40190 -0.39315 -0.39315 -0.37806 -0.37307 -0.37305 -0.35593 -0.29194 -0.29194 -0.07580 -0.07579 -0.07054 0.03022 0.09461 0.09465 0.12915 0.15518 0.23452 0.23453 0.23496 0.33552 0.33553 0.36575 0.43817 0.44102 0.44103 0.61206 0.65127 0.65128 0.73417 0.74419 0.74422 0.80450 0.89182 0.89186 0.93066 0.96499 0.99469 1.06955 1.08978 1.08979 1.17286 1.77744 1.77754 2.13312 5.80400 5.80400 5.82028 8.75270 22.11304 22.43497 22.69876 52.89307 52.89309 53.03691 217.65999 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 Cl F F F C C C 0.162061 -0.150319 -0.150340 -0.150441 0.307025 0.293981 -0.311968 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl F F F C C C 0.162061 -0.150319 -0.150340 -0.150441 0.307025 0.293981 -0.311968 0.00000 1.32360301e+00 -2.62886690e-04 -3.75047376e-06 7.52695581e+01 -2.45053939e-03 2.35711847e+01 7.47476772e-04 1.01265115e-05 2.35691976e+01 -0.0043 -0.0025 -0.0020 4.3875 5.5942 9.7836 94.8465 95.4826 297.6313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 94.8461 95.4813 297.6311 297.7053 346.5699 402.5380 402.7102 555.9867 556.0751 621.1876 841.9797 987.5041 987.9075 1234.6005 2288.9025 16.8069 16.8024 13.8690 13.8699 23.5232 15.5365 15.5330 14.8997 14.9060 17.9158 15.0203 13.0753 13.0753 12.3352 12.0203 0.0891 0.0903 0.7239 0.7243 1.6647 1.4833 1.4842 2.7137 2.7157 4.0732 6.2738 7.5124 7.5186 11.0777 37.1039 0.0534 0.0527 0.5762 0.5770 1.5397 0.8921 0.8899 1.2791 1.2792 29.7859 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0.21 0.01 0.32 -0.27 0.35 -0.09 0.00 0.25 0.07 0.00 -0.68 -0.19 0.00 0.15 0.04 -0.24 0.00 0.00 -0.04 0.22 -0.41 -0.04 0.25 0.40 -0.04 -0.47 0.02 0.41 0.00 0.00 0.28 0.00 0.00 0.19 0.00 0.00 0.22 0.00 0.00 0.16 0.12 -0.23 0.16 0.14 0.22 0.16 -0.26 0.01 -0.37 0.00 0.00 -0.53 0.00 0.00 -0.50 0.00 0.00 0.00 0.00 0.00 0.04 0.10 -0.07 0.07 0.14 0.13 -0.11 0.29 0.00 0.00 -0.91 -0.11 0.00 0.10 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.11 -0.11 0.25 0.09 0.09 0.21 0.02 -0.04 0.06 0.00 0.11 -0.91 0.00 -0.01 0.10 0.00 0.00 -0.01 0.08 0.00 0.00 -0.07 -0.03 0.05 -0.07 -0.03 -0.05 -0.07 0.06 0.00 0.83 0.00 0.00 -0.31 0.00 0.00 -0.43 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.10 0.00 0.00 0.72 0.00 0.00 -0.68 0.00 0.00 298.150 1.00000 1 2 3 4 5 6 7 17 9 9 9 6 6 6 34.96885 18.99840 18.99840 18.99840 12.00000 12.00000 12.00000 127.96406 350.15565 2194.03860 2194.06893 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 asymmetric 1 0.24736 0.03948 0.03948 5.15411 0.82257 0.82255 59882.8 136.46 137.38 428.22 428.33 498.64 579.16 579.41 799.94 800.07 893.75 1211.42 1420.80 1421.38 1776.31 3293.22 0.022808 0.029633 0.030577 -0.009478 -873.293687 -873.286862 -873.285918 -873.325972 18.595 22.527 84.302 0.000 0.000 0.000 0.889 2.981 40.453 0.889 2.981 28.912 16.817 16.566 14.937 1 0.603 1.953 3.558 2 0.603 1.952 3.545 3 0.691 1.678 1.430 4 0.691 1.678 1.430 5 0.725 1.582 1.182 6 0.768 1.465 0.953 7 0.768 1.464 0.953 8 0.911 1.127 0.532 9 0.912 1.126 0.532 0.228754e+05 4.359369 10.037818 0.708553e+15 14.850373 34.194247 0.865083e-09 -9.062942 -20.868196 1 0.216590e+01 0.335638 0.772836 2 0.215124e+01 0.332688 0.766043 3 0.639817e+00 -0.193944 -0.446572 4 0.639631e+00 -0.194070 -0.446863 5 0.533540e+00 -0.272833 -0.628221 6 0.441957e+00 -0.354620 -0.816542 7 0.441712e+00 -0.354860 -0.817096 8 0.280635e+00 -0.551858 -1.270700 9 0.280566e+00 -0.551964 -1.270945 0.267955e+02 1.428061 3.288232 1 0.272286e+01 0.435026 1.001684 2 0.270858e+01 0.432742 0.996424 3 0.131201e+01 0.117938 0.271563 4 0.131187e+01 0.117890 0.271452 5 0.123121e+01 0.090331 0.207996 6 0.116733e+01 0.067193 0.154717 7 0.116717e+01 0.067132 0.154578 8 0.107337e+01 0.030750 0.070806 9 0.107334e+01 0.030737 0.070774 0.100000e+01 0.000000 0.000000 0.568967e+08 7.755087 17.856748 0.464755e+06 5.667224 13.049266 000136478 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3643 -0.0007 0.0000 3.3643 -42.2921 -45.5799 -45.5789 0.0010 -0.0004 0.0000 2.1915 -1.0963 -1.0952 0.0010 -0.0004 0.0000 8.3782 -1.5198 -0.1618 -4.6989 -0.0047 0.0001 -4.7012 1.5151 0.1618 0.0002 -1058.9583 -116.1721 -116.1555 0.0004 -0.0061 2.2708 -0.0002 0.2419 -0.0001 -215.6421 -215.6348 -38.7213 -0.0003 -0.2424 -2.2704 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -873.3164949 3.097E-9 2.802E-4 0.0228082 0.0296329 C01 [X(C3Cl1F3)] 1.323603 0.0002447 -0.0001883 -0.5759139 -0.0000489 0.0000608 -0.0000957 0.1541148 -0.0000021 0.0000187 -0.0000017 0.1541117 -0.6198442 0.0443921 -0.2102967 0.0582434 -0.3135646 0.0948592 -0.2757609 0.0947969 -0.7429329 -0.6197609 0.1599498 0.1436108 0.2097803 -0.5534809 -0.2333636 0.1882687 -0.2332951 -0.5030252 -0.620059 -0.2043788 0.0667861 -0.2679986 -0.7175312 0.1385441 0.0875255 0.1384469 -0.3388499 2.5894136 -0.0000152 -0.0001685 -0.0001851 1.6687397 -0.0000439 -0.0001134 0.0000516 1.6689278 -1.3051071 -0.0000342 0.000124 0.0000711 -0.1889209 -0.0000023 0.0001282 -0.0000064 -0.1888949 1.1512716 0.0001351 -0.0001166 0.0001847 -0.0493569 0.0000087 -0.0000667 0.0000077 -0.0493366 75.2695575|0.0017982|23.571038|-0.0060522|-0.0005197|23.5693449 0.29015708 0.00003288 0.00764184 -0.00002030 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-0.000031329 0.000565436 -0.000070631 0.000014597 0.000233825 0.000008594 0.000005795 -0.001021745 0.000002744 0.000005338 128.4803096 AuxInfo=1/0/N:6,7,5,1,2,3,4/E:(5,6,7)/CRV:1.2,2.2/rA:7ClFFFCC2C2/rB:;;;s2s3s4;s5;s1s6;/rC:;;;;;;;