Gaussian 09 GINC-KIMIK2031 CBGUSER 000106180 EM64L-G09RevD.01 4-Aug-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 151.38909999999998 0 1 AuxInfo=1/0/N:3,4,5,1,2/CRV:2.3,3.3/rA:9BrClCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7696.inp" -scrdir="/scratch/" chk=000106180.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 000106180 1 2 3 4 5 6 7 8 9 79 35 12 12 12 1 1 1 1 78.9183361 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 1 1 1 1 0.0000000 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 R8 1 2 3 3 3 3 4 4 5 5 4 6 7 8 5 9 1.8724 1.7311 1.4961 1.0925 1.0945 1.0945 1.3424 1.0893 estimate D2E/DX2|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 4 4 4 6 6 7 3 3 5 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 7 8 7 8 8 5 9 9 2 4 4 113.7115 109.6013 109.5896 107.8432 107.834 108.0969 127.7134 113.9244 118.3622 116.0435 121.3976 122.5589 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 D10 6 6 7 7 8 8 3 3 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 9 5 9 5 9 1 2 1 2 -0.0111 179.9943 120.7632 -59.2314 -120.7652 59.2402 179.9935 0.01 -0.0121 -179.9957 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 3.00e-01 1.00e-07 1.00e-06 40 100 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 9 9 9 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= 861 NPrTT= 3929 LenC2= 850 LenP2D= 3118. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T EigKep= 3.54D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00818 0.01623 0.02851 0.02851 0.07142 0.07445 0.12110 0.16000 0.16005 0.16085 0.17959 0.21343 0.22431 0.27926 0.28193 0.33152 0.34295 0.34302 0.34565 0.34973 0.59300 RFO step: Lambda=-3.03992375D-06. 1 2 3 0.00151906 0.00000248 0.00000000 0.00000178 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 3.69584 3.42724 2.85235 2.08100 2.09130 2.09129 2.55451 2.07410 1.95655 1.92367 1.92367 1.89389 1.89390 1.86969 2.20640 2.04657 2.03021 1.98998 2.13995 2.15325 -0.00001 -3.14159 2.11151 -1.03007 -2.11154 1.03007 -3.14154 -0.00003 0.00003 3.14154 -0.00071 0.00037 -0.00007 -0.00005 -0.00010 -0.00010 0.00013 0.00001 0.00005 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00016 -0.00013 -0.00003 -0.00002 0.00055 -0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00105 0.00233 -0.00013 -0.00028 -0.00022 -0.00022 -0.00029 -0.00017 -0.00085 0.00023 0.00023 0.00025 0.00025 -0.00007 -0.00070 0.00155 -0.00084 -0.00170 0.00177 -0.00007 0.00000 0.00001 -0.00010 -0.00009 0.00009 0.00011 0.00002 -0.00001 0.00001 -0.00002 -0.00320 0.00056 -0.00016 0.00006 -0.00013 -0.00013 0.00037 0.00019 0.00064 -0.00016 -0.00015 -0.00035 -0.00036 0.00035 0.00112 -0.00137 0.00025 0.00065 0.00151 -0.00216 0.00003 -0.00003 -0.00010 -0.00015 0.00015 0.00010 -0.00012 0.00007 -0.00006 0.00013 -0.00425 0.00289 -0.00029 -0.00022 -0.00035 -0.00035 0.00008 0.00002 -0.00021 0.00007 0.00008 -0.00010 -0.00011 0.00028 0.00042 0.00017 -0.00059 -0.00105 0.00328 -0.00223 0.00002 -0.00002 -0.00020 -0.00024 0.00024 0.00020 -0.00010 0.00006 -0.00005 0.00010 3.69159 3.43014 2.85206 2.08078 2.09095 2.09095 2.55459 2.07411 1.95634 1.92375 1.92375 1.89379 1.89380 1.86998 2.20682 2.04675 2.02962 1.98893 2.14323 2.15102 0.00001 3.14158 2.11131 -1.03031 -2.11130 1.03027 3.14155 0.00003 -0.00002 -3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000709 0.000209 0.004786 0.001519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.627659e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 3 3 3 4 4 5 5 4 6 7 8 5 9 1.9558 1.8136 1.5094 1.1012 1.1067 1.1067 1.3518 1.0976 -DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 4 4 4 6 6 7 3 3 5 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 7 8 7 8 8 5 9 9 2 4 4 112.1021 110.2184 110.2184 108.5121 108.5126 107.1255 126.4175 117.26 116.3225 114.0175 122.6101 123.3724 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005 D1 D2 D3 D4 D5 D6 D7 D8 D9 6 6 7 7 8 8 3 3 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 9 5 9 5 9 1 2 1 -0.0006 180.0004 120.9804 -59.0186 -120.9823 59.0187 180.0029 -0.0019 0.002 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 151.38909999999998 AuxInfo=1/0/N:3,4,5,1,2/CRV:2.3,3.3/rA:9BrClCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; 0.000000 3.057591 0.000000 4.264997 3.201031 0.000000 2.815429 2.701828 1.496060 0.000000 1.872393 1.731119 2.548935 1.342360 0.000000 4.619813 2.752889 1.092507 2.178600 2.757217 0.000000 4.833142 3.944117 1.094451 2.129461 3.242912 1.767526 0.000000 4.832946 3.944007 1.094518 2.129362 3.242833 1.767476 1.772000 0.000000 2.906558 3.692836 2.178657 1.089306 2.092313 3.103994 2.513358 2.513268 0.000000 3.8341671 1.4791379 1.0745518 -7.03040 -7.01641 -7.01609 -0.84551 -0.76413 -0.71904 -0.62325 -0.50304 -0.44712 -0.42160 -0.39140 -0.35734 -0.34844 -0.33605 -0.29375 -0.27800 -0.26225 -0.21652 -0.04770 -0.03928 0.00986 0.04789 0.05136 0.06459 0.10994 0.13566 0.15570 0.16334 0.19985 0.23692 0.24821 0.26042 0.32483 0.33486 0.35534 0.37304 0.38835 0.39371 0.44303 0.45370 0.49787 0.55989 0.62501 0.67885 0.70517 0.73311 0.85826 0.89380 0.98821 1.04835 1.05332 1.15968 1.27964 5.86174 5.88063 5.89420 7.20287 8.80259 22.31875 22.58498 22.67157 217.69043 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 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 -100.72408 -9.99559 -9.92795 -9.90438 -9.20472 -7.03040 -7.01641 -7.01609 -0.84551 -0.76413 -0.71904 -0.62325 -0.50304 -0.44712 -0.42160 -0.39140 -0.35734 -0.34844 -0.33605 -0.29375 -0.27800 -0.26225 -0.21652 -0.04770 -0.03928 0.00986 0.04789 0.05136 0.06459 0.10994 0.13566 0.15570 0.16334 0.19985 0.23692 0.24821 0.26042 0.32483 0.33486 0.35534 0.37304 0.38835 0.39371 0.44303 0.45370 0.49787 0.55989 0.62501 0.67885 0.70517 0.73311 0.85826 0.89380 0.98821 1.04835 1.05332 1.15968 1.27964 5.86174 5.88063 5.89420 7.20287 8.80259 22.31875 22.58498 22.67157 217.69043 -0.00002 -0.00010 -0.00042 -0.00032 -0.00032 0.00013 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-0.06883 0.27004 0.07289 0.31670 0.76962 -1.06282 0.14906 -0.56476 -0.00701 -0.00870 -0.00364 0.06362 0.01495 0.01678 0.01713 -0.00043 0.00408 0.00005 0.00059 0.00084 0.00389 0.00159 -0.00009 -0.00047 0.00007 -0.01123 -0.00358 -0.00495 0.03176 0.01086 -0.03098 -0.02201 0.11896 0.09095 -0.09733 -0.04227 -0.00278 0.01224 0.02323 -0.08747 -0.02557 -0.16524 0.09178 0.01970 0.04839 0.27015 -0.52967 -0.94505 1.20597 -1.75543 0.65926 -0.13072 -0.11562 0.07499 -0.03325 0.22900 -0.32102 -0.24560 0.38751 -0.30869 0.03424 -0.17193 0.10685 -0.46355 -0.46437 0.07260 0.26198 -0.12260 -0.46334 -1.42811 -0.52530 -1.18666 1.89902 -0.07452 0.28725 0.05089 0.01385 -0.00961 -0.11154 -0.09804 -0.07990 -0.14318 0.05175 -0.02267 -0.00001 -0.00013 -0.00030 -0.00041 -0.00027 0.00002 -0.00005 0.00005 0.00774 0.00089 0.06985 0.10759 0.04338 -0.06011 -0.04045 -0.18915 0.13448 0.11565 -0.06666 0.00180 0.01404 0.01454 0.08423 -0.01704 0.08458 0.00721 -0.00234 -0.00840 0.01268 -0.00209 -0.04607 0.08574 0.11682 0.03784 -0.01436 0.05478 0.00603 0.00942 -0.02070 0.03890 -0.02300 -0.06281 0.02141 0.03480 0.02481 0.09074 -0.02389 -0.14583 -0.04490 0.08033 -0.06884 0.27000 0.07320 0.31694 0.78289 1.05298 0.14932 -0.56462 0.00701 -0.00871 -0.00364 0.06368 0.01494 0.01677 0.01712 -0.00043 0.00408 0.00005 0.00060 0.00084 0.00389 0.00159 -0.00009 0.00047 0.00007 -0.01124 -0.00359 -0.00495 0.03176 0.01085 -0.03097 -0.02198 -0.11894 0.09092 0.09744 -0.04235 -0.00279 -0.01223 0.02324 0.08748 -0.02605 0.16512 0.09185 0.01970 -0.04849 0.27027 -0.52977 -0.94639 1.21468 1.74786 0.65939 -0.12972 0.11595 0.07496 -0.03349 -0.22900 -0.32085 -0.24509 -0.38733 -0.30876 0.03451 0.17186 0.10725 -0.46368 -0.46464 -0.07205 0.26215 -0.12253 -0.46350 -1.42874 -0.52578 -1.21023 -1.88318 -0.07500 0.28660 -0.05088 0.01390 -0.00961 -0.11195 -0.09794 -0.07990 -0.14317 0.05178 -0.02266 0.00000 -0.00043 -0.00030 -0.00041 -0.00013 0.00010 0.00000 0.00003 0.02355 0.01796 0.08353 -0.04567 -0.16501 -0.13122 0.04741 0.00000 0.04081 0.00007 0.20998 0.00242 0.00001 0.03261 0.00000 -0.01092 -0.00001 0.08988 0.00284 0.00000 -0.08205 0.07516 -0.03900 0.04937 -0.00016 -0.06811 0.04112 -0.00003 0.02574 0.04492 0.00003 0.18503 -0.00679 -0.00003 0.12848 0.07001 0.00000 0.09897 -0.06680 -0.14397 0.00001 0.02041 0.07609 -0.10064 -0.33126 0.54011 0.45742 -0.00301 0.42394 1.27566 -0.00001 -0.02561 0.00615 0.16994 -0.00603 0.02959 0.01072 -0.00543 0.00168 -0.00012 0.00115 0.00084 0.00218 -0.00332 -0.00109 0.00000 0.00103 -0.00276 -0.00339 0.00600 -0.01658 -0.07056 -0.05856 0.00452 0.00002 0.06752 0.00009 0.16932 0.03554 0.00004 0.03423 0.00000 -0.12149 -0.00020 0.31284 -0.17141 0.00003 -0.19794 0.19600 -0.57693 -0.11347 -0.00036 -1.05661 2.35975 -0.00075 -0.00705 -0.33448 0.00024 1.83619 0.86687 -0.00069 1.99848 0.94842 0.00016 1.60354 -0.58278 -0.51118 -0.00112 -0.80847 1.81383 -0.16627 0.99401 -2.13875 -1.01396 0.00647 -0.50707 -3.69415 0.00007 0.14822 -0.18196 -1.10121 0.33703 -0.07774 -0.06561 0.03701 0.05169 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21430 0.78336 1.01599 1.28786 1.36532 0.20978 0.43402 0.54399 0.01159 0.02188 0.01697 0.74383 1.22402 0.97449 1.01017 1.09355 0.91924 1.80349 1.78229 1.80255 0.22675 0.22829 0.22742 0.93843 0.67072 0.92015 0.93783 0.50317 0.95401 1.17417 0.81437 0.72945 0.68936 0.87051 0.94488 0.93240 0.13297 0.21590 0.20583 1.17441 0.81424 0.75648 0.38518 0.89263 0.93397 0.77192 -0.10362 0.11425 0.21562 1.17445 0.81411 0.74931 0.70875 0.87042 0.78817 0.90782 0.06620 0.04741 0.30556 0.51067 0.24792 0.51031 0.24956 0.51029 0.24961 0.51351 0.24554 1.9092 -0.9689 -0.0002 2.1410 -43.6528 -45.1265 -47.3871 -0.1965 0.0002 0.0000 1.7360 0.2623 -1.9983 -0.1965 0.0002 0.0000 54.9983 -10.8224 0.0030 19.0827 -7.9581 0.0005 20.0738 -3.2567 0.0005 -0.0008 -661.9385 -352.6911 -63.7453 -16.0067 0.0008 -28.1133 -0.0047 -0.0074 -0.0036 -171.7348 -125.6217 -74.2986 -0.0004 -0.0013 -12.0242 0 0 0 0 0 0 0 0 0 151.38909999999998 AuxInfo=1/0/N:3,4,5,1,2/CRV:2.3,3.3/rA:9BrClCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; 0.000000 3.162524 0.000000 4.369642 3.259329 0.000000 2.915796 2.795304 1.509400 0.000000 1.955755 1.813619 2.555041 1.351789 0.000000 4.678105 2.745869 1.101217 2.177564 2.727087 0.000000 4.960203 4.014918 1.106667 2.158143 3.268694 1.792000 0.000000 4.960237 4.014958 1.106664 2.158141 3.268701 1.792004 1.780642 0.000000 2.967634 3.779576 2.236188 1.097564 2.085132 3.141903 2.592539 2.592538 0.000000 3.6387911 1.3925912 1.0136032 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= 67 67 67 67 67 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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= 861 NPrTT= 3929 LenC2= 849 LenP2D= 3098. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T EigKep= 3.85D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 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= 67 67 67 67 67 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -589.724616728129 -589.734114353424 -0.009497625294 -589.852762686073 -0.118648332650 -589.851629255102 0.001133430971 -589.867362876524 -0.015733621422 -589.867530441300 -0.000167564776 -589.867543275125 -0.000012833825 -589.867543505585 -0.000000230461 -589.867543530827 -0.000000025241 -589.867543533324 -0.000000002497 -589.867543533381 -0.000000000057 -589.867543533381 0.000000000000 -589.867543533 12 5.793826016488e+02 -1.760630853845e+03 4.058803547170e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3514676. IVT= 32839 IEndB= 32839 NGot= 939524096 MDV= 936895477 LenX= 936895477 LenY= 936890547 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= 2278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.51147306e-01 -3.81192634e-01 -9.00778436e-05 1 2 3 4 5 6 7 8 9 35 17 6 6 6 1 1 1 1 -0.030730557 -0.013452916 0.000001344 -0.000554831 0.038105429 0.000003476 -0.000721417 0.004580593 -0.000051912 0.009236104 -0.006210162 0.000019004 0.018133476 -0.017512681 -0.000012934 -0.001212997 0.006216027 0.000007693 0.005227612 -0.003299624 0.005287384 0.005217920 -0.003289412 -0.005253123 -0.004595310 -0.005137256 -0.000000933 0.038105429 0.011511679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -589.873612676397 -589.873650169342 -0.000037492944 -589.873645064811 0.000005104531 -589.873652453389 -0.000007388578 -589.873652654692 -0.000000201303 -589.873652681591 -0.000000026899 -589.873652681716 -0.000000000125 -589.873652681903 -0.000000000188 -589.873652681904 -0.000000000001 -589.873652681902 0.000000000002 -589.873652682 10 5.790578474704e+02 -1.751215918927e+03 4.013982524002e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3514676. IVT= 32839 IEndB= 32839 NGot= 939524096 MDV= 936895477 LenX= 936895477 LenY= 936890547 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= 2278 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 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 -100.723104 -10.007273 -9.938460 -9.912492 -9.201913 -7.028032 -7.013705 -7.013560 -0.821444 -0.753078 -0.719985 -0.626501 -0.501334 -0.441869 -0.414442 -0.388474 -0.357008 -0.340032 -0.336744 -0.291730 -0.275509 -0.262491 -0.223849 -0.076962 -0.045817 -0.015531 0.047258 0.051600 0.056310 0.103673 0.129689 0.150166 0.156311 0.196114 0.235279 0.247339 0.256416 0.315563 0.331340 0.352193 0.372135 0.385342 0.389774 0.442244 0.455174 0.499132 0.547217 0.624659 0.677501 0.707476 0.732238 0.848602 0.888285 0.970156 1.039768 1.043842 1.152382 1.261619 5.862105 5.880021 5.894752 6.851865 8.758572 22.303681 22.574817 22.652777 217.642741 137.016906 15.959596 15.957049 15.956871 21.398266 20.478813 20.498137 20.497857 1.997959 1.501249 1.583012 1.541554 1.692949 1.040780 1.609417 0.955694 1.201563 1.331702 1.403473 1.931770 1.455578 1.173887 1.344840 1.921023 1.520838 2.060160 0.299729 0.217658 0.535938 1.045877 0.994709 0.944463 0.909373 1.152042 0.991471 1.308782 1.360365 1.389609 1.346257 1.518052 2.086057 1.593297 1.280904 1.297457 1.009416 2.373127 3.043519 2.713415 3.254418 2.732079 2.760581 3.065983 2.895379 3.382853 2.518680 2.614634 3.173809 2.590914 16.515188 16.479091 16.518377 3.455514 34.662094 57.388901 57.396663 57.390928 561.868853 5.790578474703D+02 PT114.800S Fri Aug 4 00:49:18 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br Cl C C C H H H H 0.094928 0.039590 -0.709854 0.044944 -0.432205 0.241412 0.240134 0.240104 0.240946 0.00000 -7.02803 -7.01370 -7.01356 -0.82144 -0.75308 -0.71998 -0.62650 -0.50133 -0.44187 -0.41444 -0.38847 -0.35701 -0.34003 -0.33674 -0.29173 -0.27551 -0.26249 -0.22385 -0.07696 -0.04582 -0.01553 0.04726 0.05160 0.05631 0.10367 0.12969 0.15017 0.15631 0.19611 0.23528 0.24734 0.25642 0.31556 0.33134 0.35219 0.37214 0.38534 0.38977 0.44224 0.45517 0.49913 0.54722 0.62466 0.67750 0.70748 0.73224 0.84860 0.88829 0.97016 1.03977 1.04384 1.15238 1.26162 5.86211 5.88002 5.89475 6.85187 8.75857 22.30368 22.57482 22.65278 217.64274 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 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 -100.72310 -10.00727 -9.93846 -9.91249 -9.20191 -7.02803 -7.01370 -7.01356 -0.82144 -0.75308 -0.71998 -0.62650 -0.50133 -0.44187 -0.41444 -0.38847 -0.35701 -0.34003 -0.33674 -0.29173 -0.27551 -0.26249 -0.22385 -0.07696 -0.04582 -0.01553 0.04726 0.05160 0.05631 0.10367 0.12969 0.15017 0.15631 0.19611 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-0.00041 -0.00015 0.00011 0.00000 0.00003 0.02873 0.01818 0.08115 -0.04542 -0.17619 -0.12742 0.03424 0.00000 0.01479 0.20825 0.00001 -0.00248 0.00000 0.02438 0.00000 -0.00398 0.00001 0.10435 -0.00550 0.00000 -0.05859 0.08344 -0.04085 0.05874 0.00001 0.06742 0.05044 0.00000 0.02669 0.00076 0.00001 0.19769 0.01681 0.00000 0.10439 0.07375 0.00000 0.10117 -0.08071 -0.13623 0.00000 -0.00515 0.09725 -0.10144 -0.36209 0.47211 -0.00023 0.52494 0.42098 1.25624 0.00000 -0.03137 0.00722 0.16098 0.00146 0.02824 0.01206 -0.00540 0.00199 -0.00012 0.00092 0.00073 0.00210 -0.00322 -0.00095 0.00000 0.00089 0.00082 0.00456 0.00708 -0.01960 -0.07326 -0.07209 -0.00910 0.00000 0.03903 0.17149 0.00001 0.03489 -0.00001 0.02794 0.00000 -0.07619 0.00003 0.30562 -0.19898 0.00000 -0.07903 0.20947 -0.62709 0.02884 0.00002 1.32265 2.20800 -0.00011 -0.17825 0.46517 0.00002 1.60071 1.11630 0.00001 1.80499 0.97826 -0.00005 1.38254 -0.89162 -0.31479 0.00028 -0.73349 1.83636 -0.18236 1.23936 -1.87026 0.00052 -1.12597 -0.48030 -3.67680 -0.00002 0.16679 -0.16138 -1.04166 0.28954 -0.06847 -0.06912 0.03461 0.04953 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21675 0.77662 0.99059 1.29090 1.36622 0.21985 0.45671 0.55457 0.01092 0.02182 0.01838 0.74385 1.22399 0.97477 1.01039 1.09528 0.92267 1.80329 1.78109 1.80268 0.22705 0.22885 0.22764 0.93233 0.64905 0.91904 0.95225 0.53741 0.96793 1.17421 0.81440 0.72811 0.70194 0.86018 0.93958 0.92777 0.13474 0.21204 0.20855 1.17445 0.81425 0.75920 0.40625 0.88789 0.92939 0.76589 -0.11157 0.10534 0.21845 1.17466 0.81408 0.74863 0.73773 0.83514 0.74187 0.89054 0.07765 0.06635 0.29821 0.50658 0.25143 0.50535 0.25628 0.50535 0.25628 0.50804 0.25190 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br Cl C C C H H H H 0.076680 0.000443 -0.701509 0.050442 -0.384857 0.241985 0.238375 0.238375 0.240065 0.00000 8.27958590e-01 -4.54114032e-01 3.53858632e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1045 -1.1542 0.0000 2.4002 -43.4447 -45.2241 -47.7351 -0.1576 -0.0002 0.0000 2.0233 0.2438 -2.2671 -0.1576 -0.0002 0.0000 58.4532 -12.3302 -0.0002 20.2275 -8.9162 0.0003 21.3520 -3.7418 0.0001 0.0003 -691.0907 -371.6816 -64.5990 -17.4863 0.0064 -30.8261 0.0001 0.0088 -0.0004 -181.6473 -132.1203 -78.1362 -0.0009 0.0024 -12.8649 0 -589.8736527 2.79E-9 3.668E-4 1.5042685,0.1812722,-1.6855407,-0.1171728,-0.0001352,0.0000018 C01 [X(C3H4Br1Cl1)] 0.8279586 -0.454114 0.0000035 @ 0.000581487 0.000441333 -0.000001285 0.000152717 0.000370698 -0.000001473 0.000051531 -0.000194434 0.000000602 0.000359966 0.000468483 0.000000316 -0.001106536 -0.001138068 0.000004137 0.000042793 -0.000052552 -0.000000382 -0.000064235 0.000058966 -0.000059833 -0.000063162 0.000059156 0.000058779 0.000045439 -0.000013582 -0.000000861 151.38909999999998 AuxInfo=1/0/N:3,4,5,1,2/CRV:2.3,3.3/rA:9BrClCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000106180 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3H4BrCl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.38909999999998 0 1 AuxInfo=1/0/N:3,4,5,1,2/CRV:2.3,3.3/rA:9BrClCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10170.inp" -scrdir="/scratch/" chk=000106180-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 000106180 1 2 3 4 5 6 7 8 9 79 35 12 12 12 1 1 1 1 78.9183361 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 1 1 1 1 0.0000000 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| 0.001131 0.000364 0.004952 0.001647 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.663548e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 180.8861593966 67 143 67 23 23 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 151.38909999999998 AuxInfo=1/0/N:3,4,5,1,2/CRV:2.3,3.3/rA:9BrClCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; 0.000000 3.162524 0.000000 4.369642 3.259329 0.000000 2.915796 2.795304 1.509400 0.000000 1.955756 1.813619 2.555041 1.351789 0.000000 4.678106 2.745869 1.101217 2.177564 2.727087 0.000000 4.960204 4.014919 1.106667 2.158143 3.268694 1.792000 0.000000 4.960237 4.014959 1.106664 2.158141 3.268701 1.792004 1.780642 0.000000 2.967634 3.779575 2.236188 1.097564 2.085131 3.141903 2.592539 2.592538 0.000000 C3H4BrCl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 151.38909999999998 AuxInfo=1/0/N:3,4,5,1,2/CRV:2.3,3.3/rA:9BrClCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; 3.6387902 1.3925910 1.0136030 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 3929 LenC2= 849 LenP2D= 3098. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T EigKep= 3.85D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 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= 67 67 67 67 67 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -589.742477329094 -589.740146475493 0.002330853601 -589.858471207558 -0.118324732065 -589.854402956673 0.004068250885 -589.872339112137 -0.017936155464 -589.873604020111 -0.001264907974 -589.873636796986 -0.000032776875 -589.873637166586 -0.000000369600 -589.873637246501 -0.000000079915 -589.873637251397 -0.000000004896 -589.873637251536 -0.000000000139 -589.873637251539 -0.000000000003 -589.873637252 12 5.790578859973e+02 -1.751215966657e+03 4.013982840119e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3514784. IVT= 32947 IEndB= 32947 NGot= 402653184 MDV= 400024457 LenX= 400024457 LenY= 400019527 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= 2278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 402653023 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3483073. 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= 2278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 29 vectors produced by pass 0 Test12= 3.37D-15 3.33D-09 XBig12= 1.22D+02 6.38D+00. AX will form 29 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.37D-15 3.33D-09 XBig12= 2.31D+01 1.28D+00. 27 vectors produced by pass 2 Test12= 3.37D-15 3.33D-09 XBig12= 2.16D-01 9.51D-02. 27 vectors produced by pass 3 Test12= 3.37D-15 3.33D-09 XBig12= 2.66D-04 3.72D-03. 19 vectors produced by pass 4 Test12= 3.37D-15 3.33D-09 XBig12= 3.65D-08 4.11D-05. 4 vectors produced by pass 5 Test12= 3.37D-15 3.33D-09 XBig12= 2.31D-12 3.34D-07. 1 vectors produced by pass 6 Test12= 3.37D-15 3.33D-09 XBig12= 5.62D-16 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 134 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.128 3.549 60.306 -0.001 0.000 25.324 134.597 7.381 114.498 -0.003 -0.001 35.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT83.300S Fri Aug 4 00:50:37 2017 -100.72310 -10.00728 -9.93846 -9.91249 -9.20191 -7.02803 -7.01370 -7.01355 -0.82144 -0.75308 -0.71999 -0.62650 -0.50133 -0.44187 -0.41444 -0.38847 -0.35701 -0.34003 -0.33674 -0.29173 -0.27551 -0.26249 -0.22385 -0.07697 -0.04582 -0.01554 0.04724 0.05164 0.05634 0.10367 0.12970 0.15016 0.15631 0.19612 0.23530 0.24731 0.25641 0.31557 0.33132 0.35219 0.37211 0.38535 0.38979 0.44221 0.45514 0.49912 0.54721 0.62465 0.67749 0.70744 0.73225 0.84860 0.88829 0.97016 1.03977 1.04383 1.15238 1.26162 5.86213 5.87999 5.89475 6.85186 8.75856 22.30368 22.57482 22.65278 217.64275 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br Cl C C C H H H H 0.076680 0.000448 -0.701490 0.050467 -0.384876 0.241972 0.238366 0.238367 0.240066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Br Cl C C C 0.076680 0.000448 0.017215 0.290533 -0.384876 0.00000 -6.19677933e-01 -7.12493285e-01 -3.90858246e-06 8.11282043e+01 3.54872818e+00 6.03057646e+01 -6.16111547e-04 -2.23475137e-04 2.53239389e+01 -8.8452 -0.0020 -0.0006 0.0015 5.0632 5.8718 113.2885 193.8006 198.3933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 113.1756 193.7992 198.3911 226.4425 340.9840 431.1498 535.4003 767.9085 812.1387 962.6550 1035.3272 1103.9639 1268.6738 1393.4390 1461.6237 1466.0239 1648.6288 2979.2011 3054.5557 3109.0012 3132.8643 1.0322 2.9639 4.2766 21.4643 5.5457 5.2322 5.1420 5.2880 1.1402 1.9338 1.4723 2.4661 1.2055 1.2183 1.0656 1.0461 7.2756 1.0376 1.0975 1.0964 1.0914 0.0078 0.0656 0.0992 0.6485 0.3799 0.5730 0.8684 1.8372 0.4431 1.0559 0.9298 1.7708 1.1432 1.3937 1.3413 1.3247 11.6511 5.4258 6.0335 6.2438 6.3115 0.2517 2.4096 0.6965 0.0797 7.5572 4.6324 7.5410 162.6873 30.5621 38.1448 0.2488 18.2649 18.4368 8.3789 14.1529 16.4791 27.8073 22.8137 17.6974 6.6410 9.5637 35 17 6 6 6 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.59 0.01 -0.50 0.27 -0.01 0.50 0.27 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 -0.28 0.00 0.00 -0.22 0.00 0.00 0.33 -0.34 -0.04 0.37 0.34 0.04 0.37 0.00 0.00 -0.46 -0.06 -0.04 0.00 0.07 0.18 0.00 0.09 -0.33 0.00 0.08 0.05 0.00 -0.04 0.14 0.00 -0.19 -0.44 0.00 0.24 -0.44 0.00 0.24 -0.44 0.00 0.26 0.15 0.00 -0.18 0.20 0.00 0.57 -0.16 0.00 -0.19 -0.16 0.00 -0.17 -0.27 0.00 -0.08 -0.33 0.00 -0.09 -0.12 0.00 -0.23 -0.12 0.00 -0.23 -0.12 0.00 -0.23 -0.30 0.00 0.14 0.01 0.00 -0.01 0.05 0.00 -0.35 -0.18 0.00 -0.29 0.03 0.00 -0.14 -0.04 0.00 -0.55 -0.26 0.00 -0.24 -0.26 0.00 -0.24 -0.26 0.00 -0.30 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.25 0.00 0.00 -0.55 0.00 0.00 -0.12 0.23 0.03 -0.14 -0.23 -0.03 -0.14 0.00 0.00 0.68 0.02 0.00 0.00 -0.04 0.21 0.00 0.04 0.01 0.00 0.04 -0.40 0.00 -0.09 -0.25 0.00 0.55 0.22 0.00 -0.23 0.23 -0.01 -0.23 0.23 0.01 0.03 -0.40 0.00 0.03 0.00 0.00 0.04 -0.08 0.00 0.09 -0.01 0.00 0.02 -0.09 0.00 -0.51 0.29 0.00 0.47 0.16 0.00 -0.15 0.21 -0.02 -0.15 0.21 0.02 0.47 0.16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 -0.11 0.25 -0.01 -0.07 -0.25 0.01 -0.07 0.00 0.00 -0.92 0.01 0.00 0.00 0.00 0.01 0.00 0.18 0.11 0.00 -0.12 0.00 0.00 -0.13 -0.08 0.00 -0.34 -0.12 0.00 0.49 -0.21 0.05 0.49 -0.21 -0.05 -0.44 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 -0.14 0.00 0.00 0.02 0.00 0.00 -0.31 0.60 0.08 -0.18 -0.60 -0.08 -0.18 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.14 0.00 0.23 -0.16 0.00 -0.03 0.09 0.00 -0.80 -0.12 0.00 0.14 -0.22 0.07 0.14 -0.22 -0.07 0.05 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 0.04 -0.01 0.00 0.02 0.11 0.00 0.14 -0.01 0.00 -0.12 0.08 -0.03 -0.12 0.08 0.03 -0.85 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.02 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.48 -0.22 0.00 -0.53 0.02 0.26 -0.53 0.02 -0.26 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 -0.02 -0.01 0.00 0.02 0.03 0.00 0.42 0.20 0.00 -0.09 -0.51 0.35 -0.09 -0.51 -0.35 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.72 0.31 -0.37 0.06 -0.31 0.37 0.06 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 -0.02 0.00 0.42 0.39 0.00 -0.30 -0.39 0.00 0.18 0.08 0.00 -0.27 -0.12 0.15 -0.27 -0.12 -0.15 -0.41 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.39 0.00 0.21 0.30 0.53 0.21 0.30 -0.53 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.25 -0.35 -0.56 0.25 0.35 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.31 -0.78 0.00 -0.09 -0.10 -0.21 -0.09 -0.10 0.21 -0.17 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.03 0.07 0.00 0.00 0.00 0.00 0.13 -0.32 0.00 -0.04 -0.05 -0.10 -0.04 -0.05 0.10 0.41 -0.82 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 9 35 17 6 6 6 1 1 1 1 78.91834 34.96885 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 153.91849 495.97287 1295.95930 1780.52085 0.99683 0.07959 3.0E-5 -0.07959 0.99683 2.0E-5 -2.0E-5 -2.0E-5 1.0 asymmetric 1 0.17463 0.06683 0.04865 3.63879 1.39259 1.01360 156922.2 162.83 278.83 285.44 325.80 490.60 620.33 770.32 1104.85 1168.49 1385.04 1489.60 1588.36 1825.34 2004.85 2102.95 2109.28 2372.01 4286.40 4394.82 4473.15 4507.49 0.059769 0.066113 0.067057 0.027908 -589.813869 -589.807525 -589.806580 -589.845729 41.486 20.419 82.396 0.000 0.000 0.000 0.889 2.981 41.004 0.889 2.981 28.528 39.709 14.457 12.865 1 0.607 1.939 3.214 2 0.635 1.848 2.191 3 0.637 1.842 2.148 4 0.650 1.801 1.907 5 0.721 1.594 1.208 6 0.792 1.402 0.855 7 0.890 1.172 0.575 0.145648e-12 -12.836696 -29.557584 0.451706e+15 14.654856 33.744053 0.506720e-26 -26.295232 -60.547008 1 0.180844e+01 0.257305 0.592467 2 0.103128e+01 0.013377 0.030802 3 0.100568e+01 0.002459 0.005662 4 0.871139e+00 -0.059913 -0.137954 5 0.544218e+00 -0.264227 -0.608406 6 0.403763e+00 -0.393873 -0.906927 7 0.297204e+00 -0.526945 -1.213335 0.157152e+02 1.196320 2.754628 1 0.237629e+01 0.375900 0.865541 2 0.164610e+01 0.216456 0.498408 3 0.162312e+01 0.210349 0.484347 4 0.150443e+01 0.177372 0.408415 5 0.123903e+01 0.093084 0.214333 6 0.114267e+01 0.057921 0.133368 7 0.108166e+01 0.034091 0.078499 0.100000e+01 0.000000 0.000000 0.750570e+08 7.875391 18.133759 0.382952e+06 5.583145 12.855665 000106180 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5751 -1.8110 0.0000 2.4001 -41.3121 -44.1766 -47.7352 2.4233 -0.0002 -0.0001 3.0959 0.2313 -3.3272 2.4233 -0.0002 -0.0001 52.7388 -7.0861 -0.0019 13.9526 -6.8939 -0.0008 18.3602 -1.2514 -0.0006 0.0002 -691.7660 -358.2101 -64.5994 -9.2571 0.0068 -18.0253 0.0026 0.0088 0.0034 -176.8889 -133.7164 -73.7909 0.0008 0.0028 -2.9821 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -589.8736373 7.337E-9 3.644E-4 0.0597685 0.0661126 C01 [X(C3H4Br1Cl1)] 0.8279365 -0.4540578 0.0000039 -0.5868379 -0.2295705 0.0000178 -0.2799094 -0.2370602 0.0000075 0.0001155 0.0000162 0.0335807 -0.2129227 -0.0979984 0.000005 -0.0605052 -0.7985154 -0.0000173 0.000035 -0.0000268 0.0030517 -0.140374 -0.0544943 0.0000037 0.0996955 0.0034676 -0.0000088 0.0000999 0.0000036 0.095963 -0.1208991 -0.0334492 0.0000284 0.0425915 -0.2466401 -0.0000143 0.0000118 -0.0000134 -0.1496774 0.9626569 0.3188051 -0.0000527 0.3631973 1.224707 0.000025 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