Gaussian 09 GINC-KIMIK2031 CBGUSER 000068181 EM64L-G09RevD.01 1-Jun-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 295.7322 0 1 AuxInfo=1/0/N:6,7,1,2,3,4,5/E:(3,4,5)(6,7)/rA:10BrBrBrOOCCHHH/rB:;;;;s4s5;s1s2s3s6;s6;s4;s5;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-311.inp" -scrdir="/scratch/" chk=000068181.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 000068181 1 2 3 4 5 6 7 8 9 10 79 79 79 16 16 12 12 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 1 1 1 0.0000000 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 R9 1 2 3 4 4 5 5 6 6 7 7 7 6 9 6 10 7 8 1.9739 1.9668 1.9746 1.4262 0.972 1.4263 0.9723 1.537 1.0969 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 6 6 4 4 4 5 5 7 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 9 10 5 7 8 7 8 8 2 3 6 3 6 6 107.7282 107.1615 109.645 111.6884 107.0811 110.7993 107.2295 110.2312 110.0532 108.8266 108.9431 109.956 110.2411 108.7864 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|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 9 9 9 10 10 10 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 7 8 4 7 8 1 2 3 1 2 3 1 2 3 88.5223 -34.6898 -155.4562 83.4357 -152.8295 -32.4918 -179.9969 59.1428 -61.4986 57.4487 -63.4116 175.947 -61.0849 178.0548 57.4133 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 48 100 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 10 10 10 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= 1035 NPrTT= 4671 LenC2= 1033 LenP2D= 3923. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 79 RedAO= T EigKep= 5.97D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00684 0.00737 0.06651 0.07198 0.08874 0.09335 0.09704 0.14675 0.15161 0.15744 0.16533 0.18434 0.19334 0.22074 0.25470 0.25831 0.26825 0.28751 0.34268 0.42092 0.44439 0.52933 0.53658 RFO step: Lambda=-1.09098609D-06. 1 2 3 0.00310630 0.00001509 0.00000000 0.00001514 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3.79171 3.81955 3.80148 2.72211 1.88158 2.73103 1.87250 2.95989 2.08996 1.90349 1.89919 1.95610 1.97223 1.82465 1.85555 1.97216 1.88461 1.91835 1.90568 1.91854 1.90993 1.91637 1.89474 1.03375 -1.06235 -3.10730 1.10858 -3.01177 -0.94756 -3.09800 1.07274 -1.01458 1.03241 -1.08003 3.11584 -1.08870 3.08204 0.99473 -0.00024 0.00013 0.00016 -0.00032 0.00023 -0.00006 0.00013 0.00009 0.00002 0.00006 -0.00001 0.00008 0.00003 -0.00002 -0.00017 0.00007 0.00003 -0.00001 -0.00008 0.00030 -0.00004 -0.00015 -0.00001 -0.00006 0.00008 0.00005 0.00002 -0.00001 -0.00005 0.00001 -0.00007 0.00008 0.00001 -0.00006 0.00008 0.00001 -0.00006 0.00008 -0.00130 0.00124 0.00133 -0.00052 0.00068 -0.00011 0.00053 0.00055 0.00007 0.00058 -0.00011 -0.00019 0.00006 -0.00011 -0.00034 0.00020 0.00042 0.00037 -0.00058 0.00161 -0.00095 -0.00044 -0.00004 0.00472 0.00526 0.00479 -0.00834 -0.00862 -0.00821 0.00023 -0.00098 0.00046 0.00067 -0.00054 0.00090 0.00040 -0.00082 0.00062 -0.00141 0.00030 0.00050 -0.00045 -0.00006 0.00005 -0.00013 -0.00025 -0.00001 -0.00004 -0.00041 0.00088 0.00018 0.00018 -0.00088 0.00009 -0.00047 0.00008 0.00072 0.00039 -0.00012 -0.00069 -0.00039 0.00088 0.00125 0.00161 -0.00170 -0.00153 -0.00261 -0.00039 -0.00030 0.00048 -0.00100 -0.00091 -0.00012 -0.00036 -0.00027 0.00052 -0.00271 0.00155 0.00183 -0.00096 0.00062 -0.00006 0.00040 0.00030 0.00006 0.00054 -0.00052 0.00070 0.00023 0.00008 -0.00122 0.00029 -0.00005 0.00046 0.00015 0.00200 -0.00107 -0.00113 -0.00043 0.00560 0.00651 0.00640 -0.01004 -0.01015 -0.01082 -0.00016 -0.00128 0.00094 -0.00032 -0.00145 0.00077 0.00004 -0.00109 0.00114 3.78900 3.82110 3.80331 2.72115 1.88220 2.73097 1.87290 2.96019 2.09002 1.90403 1.89867 1.95679 1.97246 1.82472 1.85433 1.97245 1.88457 1.91881 1.90583 1.92054 1.90887 1.91524 1.89430 1.03935 -1.05584 -3.10089 1.09854 -3.02192 -0.95838 -3.09816 1.07146 -1.01364 1.03209 -1.08148 3.11661 -1.08866 3.08096 0.99586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000114 0.009286 0.003107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.635902e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 4 4 5 5 6 6 7 7 7 6 9 6 10 7 8 2.0065 2.0212 2.0117 1.4405 0.9957 1.4452 0.9909 1.5663 1.106 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 A13 A14 6 6 4 4 4 5 5 7 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 9 10 5 7 8 7 8 8 2 3 6 3 6 6 109.0617 108.8155 112.076 113.0003 104.5445 106.3149 112.9962 107.9804 109.9134 109.1874 109.9242 109.4311 109.8 108.5603 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 9 9 9 10 10 10 4 4 4 5 5 5 8 8 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 7 8 4 7 8 1 2 3 1 2 3 1 2 59.2296 -60.8682 -178.035 63.5171 -172.5617 -54.2914 -177.5026 61.4634 -58.1311 59.1529 -61.8811 178.5244 -62.3779 176.5881 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 295.7322 AuxInfo=1/0/N:6,7,1,2,3,4,5/E:(3,4,5)(6,7)/rA:10BrBrBrOOCCHHH/rB:;;;;s4s5;s1s2s3s6;s6;s4;s5;/rC:;;;;;;;;;; 0.000000 3.229147 0.000000 3.211133 3.227797 0.000000 4.184126 3.191458 3.190067 0.000000 3.128912 3.224977 4.174272 2.331563 0.000000 2.868557 2.884874 2.866414 1.426203 1.426310 0.000000 1.973948 1.966829 1.974640 2.452873 2.440000 1.536990 0.000000 3.037397 3.873570 2.999249 2.038710 2.040699 1.096927 2.175232 0.000000 4.332305 2.569002 3.178916 0.971984 2.728529 1.955259 2.442820 2.811075 0.000000 3.752122 4.181448 4.773085 2.681375 0.972302 1.948879 3.225770 2.114878 3.300015 0.000000 0.7297057 0.7135334 0.5659639 -0.94866 -0.84390 -0.76501 -0.75739 -0.68134 -0.57696 -0.53019 -0.48639 -0.45849 -0.41370 -0.40827 -0.35305 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0.01020 0.00544 0.01814 0.01352 0.00046 -0.00142 0.00131 -0.00811 -0.01037 0.01221 -0.11644 -0.02437 0.00323 -0.02263 -0.01928 -0.00815 -0.08037 0.04466 0.04410 -0.04721 0.01335 -1.26624 -1.67273 0.75588 0.04258 -0.01246 -0.01179 0.00675 0.00005 0.00029 0.00218 0.00067 0.00798 0.00099 0.11900 -0.09926 0.29389 -0.15764 -0.12777 -0.04424 0.02337 0.19161 0.12341 -0.11040 0.00533 0.01521 -0.05154 0.03408 0.04665 -0.03290 -0.02409 0.02082 -0.00827 0.00247 -0.17582 0.30999 -0.41443 -0.09623 -0.00184 0.03352 0.04954 0.00635 0.06512 -0.00401 0.14388 0.03946 -0.37979 -0.03819 -0.30985 -0.18889 0.02265 -0.06715 0.26639 0.28408 0.87158 -0.33035 -0.37864 0.88482 -0.12749 -0.03929 -0.04355 -0.00827 -0.17069 -0.19983 -0.44664 0.43295 -0.07701 0.27526 0.04587 -0.32503 0.29210 0.24333 0.03272 -0.17126 0.00602 -0.55186 0.25659 0.15163 0.03170 0.06584 2.11292 2.77456 -1.30261 -0.13236 -0.04121 0.02216 -0.01353 -0.00005 0.00001 0.00030 -0.00019 0.00679 0.00441 0.03183 -0.00894 0.03368 0.02754 0.04501 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0.49909 -0.19043 0.16558 0.00993 0.00273 0.00001 0.00019 -0.00011 0.00007 0.08428 -0.10929 -0.02576 0.00942 0.00381 -0.08952 0.14203 -0.07339 0.14585 -0.01400 0.05507 -0.05364 -0.10412 -0.10429 0.02639 -0.00511 0.02725 0.01954 0.01215 -0.02326 -0.00342 0.00606 0.01286 -0.00355 -0.00565 -0.06665 0.04632 0.00363 -0.07018 0.04497 -0.01802 0.01916 -0.05144 0.02120 -0.01763 -0.14179 0.06394 -0.06117 -0.02045 -0.07940 0.04350 0.03321 -0.01322 0.05711 0.00983 -0.06485 -0.06893 -0.00455 -0.03737 -0.00363 0.07899 0.03162 -0.04808 -0.07956 -0.03706 -0.08937 -0.35248 -0.00562 -0.27490 -0.02556 0.10034 0.20214 0.45998 -0.95005 -0.74520 0.31090 -0.42396 0.36886 0.05510 0.06573 -0.04239 0.00290 0.00573 0.00904 -0.01852 -0.00010 0.00096 0.00034 0.00085 -0.00627 -0.00817 -0.00512 0.00416 -0.00316 -0.03161 0.06846 -0.04131 0.11171 -0.00803 0.04147 -0.04409 -0.07077 -0.05882 0.02277 0.04743 0.04034 0.01539 0.01020 0.00387 0.01892 -0.00292 0.02976 0.01771 -0.00246 -0.35114 0.27466 -0.02499 -0.33595 0.28885 -0.12310 0.08814 -0.41873 0.14393 -0.32629 -0.88852 0.78818 -0.91354 -0.89623 -0.27514 -0.00804 -0.30296 0.43942 0.03936 0.00266 -0.52237 0.07171 -0.27134 -0.27784 -0.23554 -0.20458 0.12121 0.28876 0.13215 0.16009 -0.10468 -0.16901 0.00094 0.42995 -0.01034 0.58765 -1.96288 -0.71772 0.73338 0.34851 -0.90451 -0.02086 -0.34182 -0.52902 -0.00244 0.65528 -0.02508 0.01346 0.03668 -0.02442 0.00026 -0.00004 0.00006 0.00002 0.08313 0.11128 -0.02780 0.00060 -0.01363 -0.09804 0.04226 0.19901 0.03197 0.06157 -0.05920 -0.03759 -0.11670 0.08581 -0.04051 -0.02744 -0.02525 -0.01630 0.00879 0.02255 -0.00375 0.00553 -0.02395 -0.04261 -0.00884 0.04698 0.10127 -0.01233 0.05352 0.05311 0.02440 0.00509 -0.06259 -0.00052 -0.05764 0.09397 0.03502 0.05630 -0.06186 -0.03223 -0.05194 0.04217 -0.01556 -0.01745 -0.04385 -0.01064 -0.04018 0.05032 -0.02037 -0.06724 0.03958 -0.04771 -0.08968 -0.08559 0.03065 -0.17469 0.31946 0.11294 -0.07405 -0.15107 0.40653 -0.16274 0.92130 -0.30004 0.71927 -0.38105 0.46655 0.41579 -0.00028 -0.01109 -0.00592 -0.00141 -0.00269 -0.01991 -0.01556 0.00061 -0.00018 0.00130 0.00063 -0.00485 0.01243 -0.01997 0.00041 -0.00205 -0.04050 0.01009 0.10263 0.02587 0.04911 -0.05118 -0.01712 -0.06393 0.03462 -0.01229 -0.03164 -0.02114 0.00537 -0.00510 0.01644 0.00124 0.00430 -0.03352 -0.14713 -0.05385 0.33934 0.74417 -0.13780 0.35096 0.48222 0.12101 -0.03630 -0.45315 0.07194 -0.56672 0.58954 0.26963 0.65805 -0.59444 -0.61590 -0.56743 -0.14405 -0.17900 0.68617 -0.28199 0.26573 -0.37231 0.06461 -0.01432 -0.13291 0.00598 -0.18073 -0.09498 -0.38492 0.02351 -0.18600 -0.24258 0.02391 0.48808 0.19206 -1.60996 -0.51470 -1.24584 -0.64007 -0.40789 0.17353 -0.00561 -0.37418 -0.33150 0.27008 -0.16909 -0.05947 -0.02463 -0.02835 0.00280 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 8 H 1S 2S 9 H 1S 2S 10 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 68 69 70 71 72 73 74 75 76 77 78 79 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.22028 0.76291 1.27884 1.03517 1.31979 0.43074 0.23479 0.47214 0.02636 0.01495 0.02141 1.22032 0.76571 1.37604 1.37609 0.88814 0.51109 0.50753 0.11785 0.01812 0.01791 0.01365 1.22037 0.76230 1.27040 1.05841 1.30566 0.42935 0.25247 0.45797 0.02056 0.01579 0.01937 1.13233 0.85944 0.95078 0.88227 1.22021 1.13460 1.10500 0.46076 0.34694 0.27036 1.13231 0.85947 0.94717 0.89095 1.12898 1.13633 1.19598 0.33423 0.35064 0.40433 1.17453 0.81419 0.76636 0.42614 0.80699 0.73360 0.96077 0.03485 0.05177 0.23291 1.17488 0.81375 0.72838 0.94217 0.86437 0.76367 0.76881 0.22040 0.28954 0.25751 0.51658 0.20613 0.48954 0.15587 0.49107 0.12965 0.4386 -0.0719 0.9261 1.0272 -69.0079 -69.6214 -64.3522 -2.9151 2.1163 -4.6739 -1.3473 -1.9609 3.3083 -2.9151 2.1163 -4.6739 96.8342 -0.7374 10.5841 23.9690 -10.9804 14.0495 35.5850 0.2348 9.3788 -9.4310 -725.3175 -622.1640 -490.1782 -29.8023 29.9631 -2.9243 -5.9361 30.4594 0.1738 -206.6044 -202.9562 -191.4757 -15.2650 -5.6577 -2.1742 0 0 0 0 0 0 0 0 0 0 295.7322 AuxInfo=1/0/N:6,7,1,2,3,4,5/E:(3,4,5)(6,7)/rA:10BrBrBrOOCCHHH/rB:;;;;s4s5;s1s2s3s6;s6;s4;s5;/rC:;;;;;;;;;; 0.000000 3.297568 0.000000 3.275047 3.292020 0.000000 4.269302 3.298944 3.224089 0.000000 3.139059 3.180157 4.204115 2.393406 0.000000 2.936198 2.946764 2.916494 1.440478 1.445199 0.000000 2.006486 2.021220 2.011658 2.508279 2.411158 1.566304 0.000000 3.088800 3.929054 3.008353 2.024423 2.135554 1.105960 2.178515 0.000000 4.557108 2.805136 3.566792 0.995690 2.592349 2.000800 2.701226 2.867206 0.000000 3.962176 4.094799 4.906827 2.619804 0.990887 1.998544 3.285823 2.372271 2.932991 0.000000 0.7053081 0.6910231 0.5436357 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= 79 79 79 79 79 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 1035 NPrTT= 4671 LenC2= 1033 LenP2D= 3916. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 79 RedAO= T EigKep= 6.49D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 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= 79 79 79 79 79 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -268.158031502571 -267.725435670629 0.432595831942 -268.161334765782 -0.435899095153 -268.273249715384 -0.111914949602 -268.279580964074 -0.006331248690 -268.282199270017 -0.002618305943 -268.282539788534 -0.000340518516 -268.282555297871 -0.000015509338 -268.282562962153 -0.000007664282 -268.282564078530 -0.000001116377 -268.282564142416 -0.000000063885 -268.282564149976 -0.000000007560 -268.282564150006 -0.000000000031 -268.282564150007 -0.000000000001 -268.282564150005 0.000000000002 -268.282564150 15 2.409256250911e+02 -1.118218352279e+03 3.571277752280e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5931175. IVT= 38241 IEndB= 38241 NGot= 939524096 MDV= 934491476 LenX= 934491476 LenY= 934484794 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= 3160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.72566385e-01 -2.82835446e-02 3.64340047e-01 1 2 3 4 5 6 7 8 9 10 35 35 35 8 8 6 6 1 1 1 -0.006660247 -0.011165472 0.003502048 0.000145326 0.000017181 -0.017669181 -0.006721702 0.012247334 0.004972565 0.003672071 0.009812837 0.019449467 -0.010620755 -0.013628311 -0.017492753 0.012887099 0.001400498 0.008770364 -0.001395455 -0.008428730 0.007205495 -0.006547627 0.008181983 0.006411973 0.001939028 0.007608833 -0.021692433 0.013302260 -0.006046153 0.006542454 0.021692433 0.010190397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -268.291855748443 -268.291927116074 -0.000071367630 -268.291927235007 -0.000000118933 -268.291927835713 -0.000000600706 -268.291927945410 -0.000000109697 -268.291927975467 -0.000000030058 -268.291927975965 -0.000000000497 -268.291927976017 -0.000000000052 -268.291927976019 -0.000000000003 -268.291927976018 0.000000000002 -268.291927976 10 2.406046350255e+02 -1.110037344201e+03 3.533038450752e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5931175. IVT= 38241 IEndB= 38241 NGot= 939524096 MDV= 934491476 LenX= 934491476 LenY= 934484794 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= 3160 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 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 -18.802384 -18.801783 -10.072429 -10.052565 -1.010668 -0.944979 -0.825141 -0.752718 -0.749733 -0.680349 -0.571975 -0.531313 -0.473468 -0.447751 -0.402545 -0.393660 -0.370666 -0.315057 -0.299404 -0.290697 -0.282863 -0.278480 -0.273954 -0.266133 -0.256312 -0.248316 -0.126429 -0.081662 -0.079966 0.005399 0.018327 0.027439 0.039299 0.048785 0.060406 0.063033 0.066270 0.088839 0.090421 0.101295 0.103269 0.126564 0.142909 0.175933 0.297863 0.324101 0.330924 0.347717 0.362986 0.368382 0.394465 0.420787 0.429177 0.434340 0.459015 0.471046 0.482529 0.491653 0.513232 0.600961 0.673166 0.681682 0.727325 0.771513 0.817456 0.851513 0.901390 0.940166 1.048625 1.107878 1.545624 1.656701 5.741403 6.855330 6.985585 22.350051 22.481613 41.445197 41.468450 29.117298 29.117509 15.963469 15.962564 2.387094 2.760422 0.832261 0.554273 0.561661 1.568273 1.502335 1.680495 1.418818 1.268650 1.107015 1.064825 2.140338 2.081698 1.436382 0.757112 1.089883 1.154391 1.436386 0.865836 1.095366 1.377961 1.484220 1.385915 1.449334 0.658201 1.027100 0.274841 0.636164 0.479322 0.278944 0.243376 0.515644 0.310582 0.455606 0.940770 1.742023 2.281564 2.432847 1.577303 1.477345 1.792774 1.895079 1.558548 1.426800 1.365486 1.356603 1.162491 1.080385 1.124239 1.100377 1.037366 1.190188 1.253910 1.067297 2.573239 2.403332 2.559745 2.633563 2.692665 3.065245 3.105975 2.714151 2.717963 2.650113 2.886312 4.972180 4.835221 2.844064 3.200135 3.239571 57.387057 57.373749 105.847846 105.854023 2.406046350255D+02 PT329.200S Thu Jun 1 15:39:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br Br Br O O C C H H H 0.182616 0.187540 0.187370 -0.362704 -0.380385 -0.002116 -0.823475 0.277291 0.354588 0.379276 0.00000 -0.94498 -0.82514 -0.75272 -0.74973 -0.68035 -0.57198 -0.53131 -0.47347 -0.44775 -0.40254 -0.39366 -0.37067 -0.31506 -0.29940 -0.29070 -0.28286 -0.27848 -0.27395 -0.26613 -0.25631 -0.24832 -0.12643 -0.08166 -0.07997 0.00540 0.01833 0.02744 0.03930 0.04879 0.06041 0.06303 0.06627 0.08884 0.09042 0.10129 0.10327 0.12656 0.14291 0.17593 0.29786 0.32410 0.33092 0.34772 0.36299 0.36838 0.39447 0.42079 0.42918 0.43434 0.45901 0.47105 0.48253 0.49165 0.51323 0.60096 0.67317 0.68168 0.72733 0.77151 0.81746 0.85151 0.90139 0.94017 1.04863 1.10788 1.54562 1.65670 5.74140 6.85533 6.98558 22.35005 22.48161 41.44520 41.46845 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 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 -18.80238 -18.80178 -10.07243 -10.05256 -1.01067 -0.94498 -0.82514 -0.75272 -0.74973 -0.68035 -0.57198 -0.53131 -0.47347 -0.44775 -0.40254 -0.39366 -0.37067 -0.31506 -0.29940 -0.29070 -0.28286 -0.27848 -0.27395 -0.26613 -0.25631 -0.24832 -0.12643 -0.08166 -0.07997 0.00540 0.01833 0.02744 0.03930 0.04879 0.06041 0.06303 0.06627 0.08884 0.09042 0.10129 0.10327 0.12656 0.14291 0.17593 0.29786 0.32410 0.33092 0.34772 0.36299 0.36838 0.39447 0.42079 0.42918 0.43434 0.45901 0.47105 0.48253 0.49165 0.51323 0.60096 0.67317 0.68168 0.72733 0.77151 0.81746 0.85151 0.90139 0.94017 1.04863 1.10788 1.54562 1.65670 5.74140 6.85533 6.98558 22.35005 22.48161 41.44520 41.46845 -0.00011 0.00006 -0.00016 -0.00036 0.01230 0.00789 0.25429 -0.17750 0.45616 -0.19463 -0.14745 -0.05578 -0.02947 0.12502 0.07925 0.05089 -0.01886 0.01265 -0.00268 0.00346 0.00684 0.00806 -0.01775 0.00045 0.00326 -0.00030 -0.07844 -0.04149 0.15053 0.02762 -0.01978 0.02282 0.04373 0.01305 0.00790 -0.00815 0.04869 0.02851 0.05580 0.01336 -0.03926 0.00219 -0.00226 -0.00888 0.04441 0.10143 -0.01813 0.01630 -0.11896 0.06292 -0.06242 -0.01293 0.00250 0.00897 0.00331 0.00407 0.00494 0.00095 0.00302 -0.02154 -0.00431 -0.12609 -0.02250 0.00072 0.01047 -0.03584 -0.00117 0.06655 0.01012 -0.06133 -0.05155 0.00863 -1.28438 -1.61860 0.77567 0.04289 -0.00973 -0.01413 0.00559 0.00027 -0.00007 0.00211 0.00081 0.00242 0.00260 0.13315 -0.11201 0.29276 -0.14849 -0.13542 -0.05503 -0.02704 0.16244 0.11850 0.08884 -0.03364 0.02560 -0.04821 0.03338 0.01127 0.04040 -0.03050 0.00476 0.00402 -0.00964 -0.15987 -0.13028 0.44818 0.06203 -0.04361 0.02096 0.13206 -0.01715 0.02342 -0.02598 0.14663 0.15253 0.30993 0.03529 -0.29295 -0.09337 0.12241 0.00190 0.29331 0.41055 -0.56324 0.25590 -0.90554 0.39934 -0.22571 -0.13865 -0.02516 -0.02187 -0.06836 -0.09051 -0.46248 0.40729 0.01933 0.08261 -0.07812 -0.37895 0.29728 -0.23700 0.17864 -0.21982 -0.12114 0.49234 -0.05993 -0.26711 0.03879 -0.00380 2.05851 2.63965 -1.28289 -0.13255 -0.03938 0.02852 -0.00596 -0.00001 -0.00002 0.00033 -0.00018 0.00508 0.00403 0.03109 -0.00831 0.02958 0.02429 0.04748 0.00615 0.05097 -0.06762 -0.19648 -0.05736 0.03718 0.05480 -0.11699 0.20918 0.39974 0.12970 0.19124 -0.06980 -0.13344 0.35011 -0.11150 -0.02830 0.24092 -0.01822 -0.06132 -0.02964 -0.08301 -0.11505 0.00597 -0.00687 -0.07606 0.08939 0.06891 0.00565 0.09489 0.02399 -0.03051 0.04345 0.00325 -0.12422 0.10707 -0.02601 0.17868 -0.10887 0.16294 -0.15272 -0.55837 0.09413 0.66103 0.48899 -0.34251 0.45531 -0.28406 0.13483 0.11587 -0.04380 0.01128 -0.15740 0.07147 -0.08354 -0.04613 0.23676 -0.05097 -0.21873 -0.00695 -0.02474 -0.04413 -0.03882 -0.01877 -0.00462 -0.01841 0.00141 0.00427 -0.00001 0.00004 0.00046 -0.00013 0.00459 0.00156 0.06003 -0.02409 0.04345 0.01133 0.07702 0.05955 0.03338 -0.21914 -0.15873 -0.20511 0.11943 -0.07399 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-0.00008 0.00109 -0.00091 -0.00478 -0.00396 0.00439 -0.00233 -0.03332 0.06922 -0.04789 0.10021 0.01709 0.04676 0.04193 0.05397 -0.08833 0.00866 0.02949 0.02884 0.02051 -0.01299 0.00449 0.00379 0.00694 0.03402 -0.01274 0.03262 0.58928 0.09174 0.08938 -0.40764 -0.18319 -0.03883 0.04419 -0.37997 -0.24505 -0.03909 -0.94090 -0.13463 -0.42110 1.20144 -0.08556 0.12385 -0.25854 -0.43692 0.54315 0.07797 -0.36867 -0.12426 -0.12786 -0.07057 -0.15712 -0.06414 0.10022 0.04007 0.18941 -0.09332 -0.06727 -0.02915 -0.03268 0.61142 0.01830 1.41594 -1.37041 0.39696 -0.74868 -0.93733 0.49628 -0.01165 -0.45071 -0.30119 0.04351 0.38446 -0.02311 0.03341 0.03014 -0.00712 -0.00002 0.00027 0.00011 -0.00002 0.08177 0.10551 -0.03142 -0.00175 -0.01063 -0.09818 0.01134 0.19880 0.03371 0.05827 -0.02429 0.04728 0.12966 0.09195 -0.02610 -0.01375 -0.01670 -0.01202 0.00946 0.02321 -0.00807 0.00809 -0.02619 -0.03614 -0.03594 -0.00058 0.12123 -0.00093 0.07356 -0.04686 0.01315 0.00775 -0.05653 0.03186 0.06834 0.00435 0.08072 0.07770 0.04921 -0.00281 -0.04344 0.02613 0.01110 -0.00076 -0.03077 -0.05149 -0.03256 0.01518 0.07280 -0.06926 0.03798 -0.09446 -0.06711 -0.11668 -0.01939 -0.14445 0.37223 0.11296 -0.16287 0.14686 0.38796 0.22468 -0.94958 0.12346 -0.63695 -0.43262 0.45108 0.39204 -0.02561 -0.01390 -0.01618 -0.00162 -0.00662 -0.01648 -0.01759 -0.00031 0.00067 0.00143 0.00042 0.00094 0.00946 -0.02239 -0.00060 -0.00260 -0.04100 -0.00660 0.10475 0.02627 0.04715 -0.03311 0.03235 0.06957 0.06259 -0.01118 -0.02503 -0.00825 -0.02867 -0.00257 0.01628 0.00059 0.00671 -0.04279 -0.12571 -0.09346 0.06388 0.88861 -0.02725 0.45127 -0.37131 0.07084 0.13924 -0.41769 0.20985 0.57313 -0.11337 0.49223 0.87700 0.29773 -0.23478 -0.49978 -0.37061 0.38201 0.48615 -0.28219 0.05718 -0.29676 0.02980 0.05162 -0.12155 0.04447 -0.20420 -0.06878 -0.19384 -0.02750 -0.13780 -0.28977 0.05531 0.52746 -0.43418 -1.10042 -1.30804 1.03267 0.66359 0.14556 -0.16195 0.07149 -0.29048 -0.30685 0.13542 -0.23910 -0.05511 -0.03907 -0.03348 -0.00008 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 8 H 1S 2S 9 H 1S 2S 10 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 68 69 70 71 72 73 74 75 76 77 78 79 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.22077 0.76367 1.27702 1.03337 1.31658 0.43877 0.24595 0.47686 0.02431 0.01534 0.02052 1.22055 0.76535 1.36909 1.37574 0.88406 0.52773 0.52366 0.13959 0.02203 0.02121 0.01248 1.22070 0.76363 1.26440 1.05145 1.31186 0.43483 0.26080 0.47585 0.02222 0.01422 0.01914 1.13238 0.85941 0.95221 0.89376 1.24072 1.13010 1.06694 0.47082 0.36571 0.26831 1.13236 0.85944 0.94864 0.90279 1.06173 1.12862 1.25184 0.28633 0.36842 0.45214 1.17462 0.81417 0.76781 0.44724 0.79826 0.71152 0.95693 0.03944 0.05663 0.24404 1.17504 0.81369 0.73684 0.93439 0.84383 0.74077 0.74336 0.19769 0.26720 0.25826 0.51015 0.20977 0.47601 0.15459 0.47928 0.14207 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br Br Br O O C C H H H 0.166841 0.138528 0.160901 -0.380355 -0.392302 -0.010652 -0.711088 0.280083 0.369393 0.378651 0.00000 7.16642117e-01 -5.51419464e-02 2.13709870e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8215 -0.1402 0.5432 1.9060 -65.0927 -71.3298 -65.7332 -2.4317 -0.1242 -3.8980 2.2925 -3.9446 1.6521 -2.4317 -0.1242 -3.8980 120.6032 0.9886 8.4516 26.9439 -9.0043 8.3864 38.5883 1.9468 7.3045 -8.2547 -737.5641 -648.9252 -510.1862 -33.6624 22.6322 -6.7548 -6.8354 31.4655 -0.7848 -213.2582 -216.7039 -200.8108 -15.4442 -8.9910 -0.4863 0 -268.291928 1.791E-9 2.106E-4 1.704413,-2.9326879,1.2282749,-1.8079442,-0.0923545,-2.8980453 C01 [X(C2H3Br3O2)] 0.7166421 -0.0551419 0.2137099 @ 0.000032201 0.000231630 -0.000109359 0.000047288 0.000058354 -0.000128321 -0.000078882 0.000150836 -0.000008272 -0.000183635 -0.000309113 0.000297916 -0.000242418 0.000024117 -0.000093120 0.000433039 0.000407933 -0.000042507 -0.000090540 -0.000659556 0.000233890 -0.000045202 0.000026185 0.000015731 0.000003855 0.000057870 -0.000218698 0.000124296 0.000011742 0.000052740 295.7322 AuxInfo=1/0/N:6,7,1,2,3,4,5/E:(3,4,5)(6,7)/rA:10BrBrBrOOCCHHH/rB:;;;;s4s5;s1s2s3s6;s6;s4;s5;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000068181 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H3Br3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.7322 0 1 AuxInfo=1/0/N:6,7,1,2,3,4,5/E:(3,4,5)(6,7)/rA:10BrBrBrOOCCHHH/rB:;;;;s4s5;s1s2s3s6;s6;s4;s5;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4372.inp" -scrdir="/scratch/" chk=000068181-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000068181 1 2 3 4 5 6 7 8 9 10 79 79 79 16 16 12 12 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 1 1 1 0.0000000 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| 0.000671 0.000205 0.004727 0.002044 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.050340e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 247.8369348813 79 165 79 26 26 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 295.7322 AuxInfo=1/0/N:6,7,1,2,3,4,5/E:(3,4,5)(6,7)/rA:10BrBrBrOOCCHHH/rB:;;;;s4s5;s1s2s3s6;s6;s4;s5;/rC:;;;;;;;;;; 0.000000 3.297567 0.000000 3.275047 3.292020 0.000000 4.269302 3.298945 3.224088 0.000000 3.139058 3.180156 4.204115 2.393407 0.000000 2.936198 2.946763 2.916493 1.440479 1.445200 0.000000 2.006485 2.021219 2.011658 2.508279 2.411158 1.566303 0.000000 3.088800 3.929053 3.008353 2.024423 2.135554 1.105960 2.178514 0.000000 4.557107 2.805137 3.566792 0.995690 2.592349 2.000800 2.701226 2.867206 0.000000 3.962175 4.094798 4.906827 2.619804 0.990887 1.998544 3.285823 2.372271 2.932991 0.000000 C2H3Br3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 295.7322 AuxInfo=1/0/N:6,7,1,2,3,4,5/E:(3,4,5)(6,7)/rA:10BrBrBrOOCCHHH/rB:;;;;s4s5;s1s2s3s6;s6;s4;s5;/rC:;;;;;;;;;; 0.7053084 0.6910231 0.5436359 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= 1035 NPrTT= 4671 LenC2= 1033 LenP2D= 3916. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 79 RedAO= T EigKep= 6.49D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 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= 79 79 79 79 79 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -268.174992754949 -267.772669457015 0.402323297934 -268.170243085818 -0.397573628803 -268.285619584542 -0.115376498724 -268.290210185119 -0.004590600577 -268.291568096658 -0.001357911539 -268.291905626129 -0.000337529470 -268.291919164183 -0.000013538054 -268.291924407792 -0.000005243609 -268.291925060175 -0.000000652383 -268.291925110024 -0.000000049849 -268.291925121169 -0.000000011144 -268.291925121202 -0.000000000034 -268.291925121206 -0.000000000004 -268.291925121206 0.000000000000 -268.291925121 15 2.406046708230e+02 -1.110037418136e+03 3.533038873105e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5931457. IVT= 38523 IEndB= 38523 NGot= 4160749568 MDV= 4155716666 LenX= 4155716666 LenY= 4155709984 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= 3160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 4160749385 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5894527. 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= 3160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 4.18D-15 3.03D-09 XBig12= 1.65D+02 4.87D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.18D-15 3.03D-09 XBig12= 3.92D+01 1.32D+00. 30 vectors produced by pass 2 Test12= 4.18D-15 3.03D-09 XBig12= 3.81D-01 1.42D-01. 30 vectors produced by pass 3 Test12= 4.18D-15 3.03D-09 XBig12= 6.62D-04 4.02D-03. 26 vectors produced by pass 4 Test12= 4.18D-15 3.03D-09 XBig12= 2.22D-07 7.12D-05. 4 vectors produced by pass 5 Test12= 4.18D-15 3.03D-09 XBig12= 1.48D-11 6.55D-07. 2 vectors produced by pass 6 Test12= 4.18D-15 3.03D-09 XBig12= 5.24D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 152 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.668 -0.738 83.649 0.060 -6.439 64.180 167.075 -0.390 149.303 -1.982 -22.552 98.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT128.900S Thu Jun 1 15:39:53 2017 -18.80239 -18.80179 -10.07242 -10.05257 -1.01067 -0.94498 -0.82514 -0.75271 -0.74973 -0.68035 -0.57198 -0.53131 -0.47347 -0.44775 -0.40254 -0.39366 -0.37067 -0.31506 -0.29940 -0.29069 -0.28286 -0.27848 -0.27395 -0.26613 -0.25631 -0.24831 -0.12643 -0.08166 -0.07997 0.00540 0.01833 0.02745 0.03931 0.04878 0.06041 0.06304 0.06627 0.08886 0.09043 0.10129 0.10327 0.12657 0.14291 0.17593 0.29785 0.32411 0.33092 0.34772 0.36299 0.36840 0.39448 0.42082 0.42919 0.43434 0.45902 0.47111 0.48253 0.49166 0.51330 0.60096 0.67317 0.68168 0.72733 0.77151 0.81746 0.85151 0.90139 0.94016 1.04863 1.10788 1.54562 1.65670 5.74140 6.85533 6.98557 22.35006 22.48162 41.44519 41.46845 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br Br Br O O C C H H H 0.166831 0.138496 0.160889 -0.380350 -0.392326 -0.010635 -0.711059 0.280107 0.369391 0.378656 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br Br Br O O C C 0.166831 0.138496 0.160889 -0.010959 -0.013670 0.269472 -0.711059 0.00000 6.31613547e-03 3.17797287e-01 6.79249236e-01 8.86679825e+01 -7.37924555e-01 8.36490270e+01 6.03755722e-02 -6.43916579e+00 6.41804326e+01 -5.9495 -5.7658 -0.0004 -0.0003 0.0003 8.2188 86.7613 120.8041 130.0439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 86.7533 120.8022 130.0428 171.2907 175.3478 196.4533 236.4172 266.8982 322.5613 416.6915 496.7454 542.9559 681.0923 710.3478 908.2656 973.4787 990.1771 1202.5668 1233.3203 1345.9508 1372.3802 3046.6996 3500.8753 3576.6795 7.1829 15.9803 15.6509 16.6889 10.4929 20.9011 1.1505 11.2879 8.2431 1.6519 3.2817 2.7019 10.4499 6.2937 5.0181 4.0607 7.4318 1.1573 1.3271 1.3274 1.1865 1.0856 1.0647 1.0661 0.0319 0.1374 0.1559 0.2885 0.1901 0.4753 0.0379 0.4738 0.5053 0.1690 0.4771 0.4693 2.8561 1.8711 2.4390 2.2673 4.2931 0.9861 1.1894 1.4169 1.3166 5.9373 7.6881 8.0353 0.5818 0.1151 0.1513 1.6238 2.1271 0.8456 120.6088 3.7745 12.6984 50.2930 97.9562 204.3892 207.5474 107.5712 39.2689 129.1753 121.1623 41.9408 26.2089 9.2453 42.6218 10.0522 13.7473 25.9895 35 35 35 8 8 6 6 1 1 1 0.00 -0.05 0.01 0.04 0.01 0.00 -0.02 0.05 0.00 -0.03 -0.37 0.21 -0.19 0.33 -0.21 0.08 0.01 0.00 0.01 0.01 -0.01 0.44 0.06 -0.01 -0.32 -0.38 0.30 0.07 0.20 -0.19 0.04 -0.06 0.20 -0.22 -0.03 0.00 0.02 0.06 -0.20 0.28 0.11 0.22 0.27 0.01 -0.22 0.19 0.04 0.00 0.01 0.01 -0.01 0.27 0.05 0.00 0.23 0.13 0.26 0.54 -0.05 -0.22 0.10 0.18 0.02 0.03 -0.18 -0.14 -0.16 0.13 0.01 0.06 -0.23 0.22 0.06 -0.24 0.23 0.04 -0.19 0.08 0.00 -0.01 0.01 0.05 -0.31 -0.08 0.05 -0.10 0.40 0.13 -0.47 0.29 -0.14 0.19 0.04 0.18 0.02 0.03 -0.09 -0.23 -0.05 0.16 0.13 0.26 0.15 -0.02 -0.34 0.03 0.02 -0.01 -0.16 -0.04 0.00 0.14 0.06 0.02 0.10 0.15 0.31 0.55 -0.10 -0.33 0.16 0.04 -0.03 0.00 -0.09 0.18 -0.15 0.02 -0.03 -0.03 0.10 -0.25 -0.02 0.10 -0.23 0.00 0.04 -0.06 0.05 -0.14 0.02 -0.02 0.17 0.12 -0.04 -0.11 -0.52 -0.25 0.49 -0.33 0.17 -0.03 0.13 -0.05 0.29 -0.10 -0.15 -0.11 0.13 0.03 -0.25 -0.21 0.07 -0.24 -0.18 0.04 -0.19 -0.23 0.01 -0.06 -0.25 0.05 -0.25 -0.32 0.03 -0.19 -0.12 0.20 -0.41 -0.14 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.04 0.01 -0.04 -0.04 0.04 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 0.15 0.24 0.20 0.67 -0.64 0.14 -0.15 0.07 0.05 0.01 -0.06 0.06 0.11 0.12 0.05 -0.01 -0.24 -0.30 0.10 -0.22 -0.27 0.04 -0.16 -0.16 0.02 -0.07 -0.08 0.04 -0.13 -0.12 -0.06 -0.35 -0.42 0.32 -0.25 -0.28 0.07 -0.03 -0.02 0.01 0.00 0.00 0.06 0.06 0.03 -0.17 0.17 0.29 -0.14 -0.27 -0.29 -0.29 -0.08 -0.01 -0.17 -0.04 -0.02 -0.36 -0.09 -0.01 -0.15 0.22 0.35 -0.12 0.15 -0.41 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.01 0.08 0.01 -0.02 -0.08 0.02 0.02 0.02 -0.05 -0.12 0.00 0.03 -0.13 0.02 -0.12 -0.21 0.45 0.51 0.52 -0.38 0.11 0.01 0.01 -0.01 0.00 0.01 -0.03 0.04 0.00 -0.01 0.00 -0.05 0.01 0.08 0.08 0.00 0.06 -0.03 0.13 -0.21 -0.04 0.22 -0.22 -0.02 0.02 -0.37 -0.64 -0.37 -0.21 -0.01 -0.26 0.14 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.18 0.12 0.06 -0.20 0.03 0.02 0.01 -0.11 -0.05 0.02 -0.11 -0.04 0.02 -0.11 -0.05 -0.12 -0.50 -0.64 0.02 -0.41 0.13 0.04 -0.01 0.00 0.01 0.00 0.00 0.03 0.02 0.00 0.06 -0.05 -0.08 0.11 0.11 0.10 0.08 0.03 -0.05 -0.84 -0.24 0.02 0.25 0.09 0.00 0.05 -0.06 -0.09 -0.22 -0.10 0.19 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 0.02 0.00 -0.12 0.02 0.10 0.13 0.07 0.07 -0.04 0.12 -0.23 0.19 -0.54 -0.06 -0.06 0.25 -0.04 -0.36 0.20 0.41 -0.21 -0.25 0.18 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.07 0.05 0.10 0.13 0.03 0.05 -0.24 0.21 0.00 -0.05 -0.39 0.08 -0.24 0.19 0.46 -0.08 -0.39 0.32 0.29 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 0.04 0.16 0.16 -0.05 -0.13 -0.29 -0.16 0.02 0.10 0.23 -0.02 -0.25 -0.14 0.28 -0.03 -0.19 -0.50 -0.50 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.30 -0.12 -0.08 0.13 0.12 0.02 -0.59 0.01 0.15 0.02 -0.04 -0.13 -0.48 -0.03 0.09 -0.25 -0.06 0.24 0.22 0.24 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 -0.01 -0.04 0.02 -0.02 0.07 0.00 0.03 -0.06 0.04 0.37 0.56 -0.23 0.05 0.15 -0.48 -0.46 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.03 0.00 0.04 0.01 0.09 -0.12 -0.02 -0.02 0.01 0.02 -0.53 -0.16 0.07 -0.68 0.11 0.33 0.21 0.19 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 0.02 -0.05 0.06 0.09 0.10 0.00 -0.02 -0.01 -0.65 -0.40 -0.38 0.14 -0.05 -0.08 -0.35 -0.32 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 0.01 0.00 -0.02 -0.02 -0.01 0.10 0.01 -0.02 0.00 0.64 -0.35 -0.44 -0.42 0.09 0.19 -0.13 -0.12 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.05 0.00 0.00 0.00 -0.12 0.77 -0.62 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.22 0.78 -0.58 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.06 -0.28 -0.95 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 35 35 35 8 8 6 6 1 1 1 78.91834 78.91834 78.91834 15.99491 15.99491 12.00000 12.00000 1.00783 1.00783 1.00783 295.76831 2558.79731 2611.69464 3319.76115 0.99473 -0.10209 -0.00944 0.10252 0.98982 0.09874 -7.3E-4 -0.09919 0.99507 asymmetric 1 0.03385 0.03316 0.02609 0.70531 0.69102 0.54364 135804.8 124.82 173.81 187.10 246.45 252.29 282.65 340.15 384.01 464.09 599.53 714.70 781.19 979.94 1022.03 1306.79 1400.62 1424.64 1730.22 1774.47 1936.52 1974.55 4383.52 5036.97 5146.04 0.051725 0.060952 0.061896 0.014808 -268.240200 -268.230974 -268.230029 -268.277117 38.248 29.956 99.104 0.000 0.000 0.000 0.889 2.981 42.950 0.889 2.981 31.473 36.470 23.995 24.681 1 0.601 1.958 3.732 2 0.609 1.932 3.088 3 0.612 1.923 2.945 4 0.626 1.878 2.421 5 0.627 1.873 2.377 6 0.636 1.845 2.166 7 0.655 1.785 1.830 8 0.672 1.734 1.616 9 0.708 1.630 1.297 10 0.780 1.434 0.903 11 0.852 1.257 0.666 12 0.898 1.155 0.559 0.154451e-06 -6.811209 -15.683387 0.956618e+17 16.980739 39.099596 0.458173e-21 -21.338970 -49.134795 1 0.237131e+01 0.374989 0.863444 2 0.169136e+01 0.228235 0.525531 3 0.156766e+01 0.195252 0.449585 4 0.117602e+01 0.070414 0.162134 5 0.114726e+01 0.059661 0.137375 6 0.101634e+01 0.007039 0.016209 7 0.830730e+00 -0.080540 -0.185450 8 0.725242e+00 -0.139517 -0.321250 9 0.581886e+00 -0.235162 -0.541481 10 0.422453e+00 -0.374222 -0.861678 11 0.331814e+00 -0.479105 -1.103179 12 0.290984e+00 -0.536130 -1.234486 0.283777e+03 2.452977 5.648189 1 0.292345e+01 0.465896 1.072766 2 0.226371e+01 0.354821 0.817007 3 0.214547e+01 0.331522 0.763358 4 0.177790e+01 0.249906 0.575430 5 0.175148e+01 0.243405 0.560461 6 0.163267e+01 0.212899 0.490219 7 0.146959e+01 0.167197 0.384986 8 0.138089e+01 0.140161 0.322732 9 0.126720e+01 0.102844 0.236807 10 0.115457e+01 0.062421 0.143731 11 0.110008e+01 0.041426 0.095387 12 0.107851e+01 0.032824 0.075579 0.100000e+01 0.000000 0.000000 0.199932e+09 8.300883 19.113489 0.168608e+07 6.226879 14.337919 000068181 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0161 0.8078 1.7265 1.9062 -70.6030 -65.3672 -63.4105 -2.3188 4.2070 2.2781 -4.1428 1.0930 3.0497 -2.3188 4.2070 2.2781 8.4920 -12.2813 -21.2303 -8.4131 -11.3618 -21.1379 18.3079 6.1864 -8.6910 3.4405 -644.6527 -638.8437 -501.5414 -10.4601 12.2505 -4.1823 -24.9461 65.3761 -9.4174 -197.0864 -221.3129 -171.1166 -4.5819 7.5150 19.8007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(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 -268.2919251 2.25E-9 2.053E-4 0.0517253 0.0609516 C01 [X(C2H3Br3O2)] 0.7167297 -0.0551769 0.2137021 -0.1956099 -0.3107695 0.1206441 -0.2741734 -0.6379242 0.2329317 0.1045688 0.2491192 -0.1678711 -0.1192514 -0.0250788 0.0935523 -0.0383621 -0.0789469 0.041912 0.0928752 -0.0019553 -0.8432322 -0.179575 0.2775925 0.1326494 0.258152 -0.5853851 -0.2343749 0.1115979 -0.2309799 -0.1859933 -0.873418 -0.2541142 0.0193258 -0.0619794 -0.7797585 0.1307701 0.0268643 0.154505 -0.2011574 -0.6312672 0.3390638 0.1710664 0.2801239 -0.8086931 0.1060298 0.1753876 -0.0055265 -0.3141226 1.065477 -0.0571892 0.0295073 -0.1170779 0.8432731 -0.0948609 -0.0007411 -0.0559744 0.137882 0.2823918 0.0215975 -0.4030037 -0.0134526 1.4066352 -0.0106139 -0.4622137 -0.0108346 1.3029284 -0.0004168 0.0092112 -0.0503998 0.01772 0.0105375 -0.018923 0.0603415 -0.0120081 -0.0702287 0.4811672 0.0146006 -0.0098016 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