Gaussian 09 GINC-KIMIK2032 CBGUSER 000178988 EM64L-G09RevD.01 12-Sep-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 207.9883999999999 0 1 AuxInfo=1/0/N:9,10,8,11,6,7,4,5,1,2,3/E:(1,2)(5,6)(10,11)/rA:26BrOOCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s4;s5;s5;s1s8;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19649.inp" -scrdir="/scratch/" chk=000178988.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 000178988 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 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 5 7 6 7 8 12 9 10 13 14 15 16 11 17 18 19 20 21 22 23 24 25 26 1.9467 1.4337 1.4257 1.4338 1.4255 1.5275 1.5275 1.5226 1.0991 1.5333 1.5314 1.0934 1.0955 1.0955 1.0954 1.5172 1.0978 1.0976 1.0954 1.094 1.0953 1.0955 1.0967 1.0954 1.0933 1.092 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|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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 6 6 6 7 7 8 2 2 2 3 3 9 2 2 2 4 4 13 3 3 3 4 4 15 4 4 4 11 11 17 5 5 5 19 19 20 5 5 5 22 22 23 1 1 1 8 8 25 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 7 8 12 8 12 12 3 9 10 9 10 10 4 13 14 13 14 14 4 15 16 15 16 16 11 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 8 25 26 25 26 26 113.5366 113.537 109.4855 111.5688 107.3634 111.5713 106.9481 109.71 113.2615 111.634 105.6699 111.6459 105.6866 108.4713 110.2361 105.9666 109.8313 111.2967 112.1193 107.1665 110.2497 109.7861 107.4143 111.9998 110.2576 106.98 111.1161 110.1607 109.3135 110.1466 109.6221 106.3635 110.9953 112.2108 110.9979 106.6109 109.1951 106.6249 111.4858 110.3367 111.4883 107.0827 109.1751 107.0781 109.7036 106.6003 104.8495 112.2746 113.1659 109.7812 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|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|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|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 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 6 5 5 5 7 7 7 5 5 5 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 9 9 9 4 4 4 17 17 17 18 18 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 5 5 5 6 6 6 5 5 5 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 9 10 4 13 14 2 9 10 4 15 16 2 13 14 2 13 14 2 13 14 3 15 16 3 15 16 3 15 16 11 17 18 11 17 18 11 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 25 26 1 25 26 1 25 26 53.7156 -73.3283 168.9451 -54.2406 -174.7777 69.7845 -53.7042 73.3334 -168.9238 54.223 -69.629 174.388 54.1019 171.3836 -68.5907 178.1046 -64.6138 55.412 -61.6589 55.6227 175.6485 -54.0987 68.4622 -172.535 -178.0998 -55.5389 63.4638 61.9263 -175.5128 -56.5101 61.8478 -60.5032 -177.0344 -175.3337 62.3153 -54.2159 -57.0002 -179.3512 64.1175 -55.2384 63.934 -176.874 176.8469 -63.9808 55.2112 60.7908 179.9631 -60.8449 -179.0218 -60.1685 58.6807 -58.7023 60.151 179.0002 61.1495 -179.9972 -61.148 178.1999 59.865 -65.0992 -59.441 -177.7758 57.26 57.2635 -61.0713 173.9644 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|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|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|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|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-06 152 156 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 26 26 26 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= 4560 NPrTT= 22206 LenC2= 4425 LenP2D= 15393. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 2.67D-03 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00325 0.00351 0.00484 0.00729 0.01278 0.02243 0.03538 0.03679 0.03753 0.04535 0.04902 0.04969 0.05196 0.05267 0.05387 0.05553 0.05671 0.05683 0.05763 0.05792 0.05911 0.06379 0.08162 0.08566 0.09697 0.10050 0.11564 0.11757 0.11970 0.12136 0.12821 0.14642 0.15463 0.15723 0.15996 0.16000 0.16002 0.16024 0.16114 0.16386 0.16460 0.18288 0.18580 0.20890 0.21814 0.22962 0.25494 0.28837 0.29014 0.30658 0.31127 0.32507 0.33300 0.33849 0.33935 0.34002 0.34165 0.34178 0.34189 0.34200 0.34211 0.34230 0.34357 0.34414 0.34525 0.34604 0.34877 0.38079 0.39056 0.39987 0.41997 RFO step: Lambda=-2.15393503D-08. 1 2 0.00042229 0.00000021 0.00000018 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.84831 2.79673 2.78379 2.79734 2.78179 2.92252 2.92207 2.93424 2.09407 2.91658 2.88371 2.08302 2.10356 2.10274 2.08392 2.89372 2.09300 2.09221 2.08502 2.08498 2.08501 2.08353 2.08143 2.08354 2.08068 2.07903 1.99031 1.98643 1.88547 1.96746 1.88683 1.92008 1.87994 1.92153 1.92529 1.94216 1.83748 1.94251 1.83838 1.97278 1.93848 1.81598 1.93823 1.96089 1.91673 1.89138 1.94138 1.93704 1.82579 1.92113 1.94440 1.89182 1.95794 1.92008 1.90564 1.91326 1.90140 1.86298 1.90977 1.97109 1.90986 1.88593 1.90007 1.88581 1.92213 1.90569 1.92181 1.90251 1.90896 1.90250 1.93496 1.82626 1.81745 1.96506 1.98190 1.92624 0.94010 -1.22481 2.91520 -0.97832 -3.09183 1.16008 -0.93998 1.22472 -2.91450 0.98159 -1.16368 3.08282 0.95259 2.97857 -1.19821 3.07789 -1.17932 0.92709 -1.07721 0.94877 3.05518 -0.95630 1.19808 -2.98600 -3.11059 -0.95622 1.14289 1.07798 -3.05083 -0.95172 1.20436 -0.93029 -2.96932 -2.97322 1.17532 -0.86371 -0.90402 -3.03866 1.20549 -1.02963 1.07176 -3.11013 3.09844 -1.08336 1.01794 1.03370 3.13509 -1.04679 -3.11008 -1.02167 1.06654 -1.07475 1.01367 3.10187 1.04970 3.13812 -1.05687 3.09836 1.05913 -1.14590 -1.04630 -3.08553 0.99262 0.98641 -1.05282 3.02533 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00007 -0.00004 -0.00010 -0.00002 0.00011 0.00010 -0.00012 0.00002 0.00019 0.00003 0.00000 0.00004 0.00005 0.00000 0.00011 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00011 0.00005 -0.00001 -0.00003 0.00002 0.00007 0.00003 -0.00003 0.00003 -0.00001 0.00003 -0.00004 0.00001 -0.00006 0.00003 0.00003 -0.00007 0.00008 0.00002 0.00003 -0.00008 -0.00008 0.00008 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00008 -0.00009 -0.00008 0.00010 0.00007 0.00010 -0.00008 0.00002 -0.00009 0.00006 0.00004 0.00006 0.00003 0.00001 0.00008 -0.00002 -0.00004 -0.00005 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00008 0.00003 0.00000 -0.00004 0.00004 0.00010 0.00009 0.00000 -0.00006 0.00001 -0.00008 -0.00014 -0.00008 0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00005 -0.00008 -0.00007 -0.00003 0.00035 0.00033 0.00034 0.00022 0.00020 0.00021 0.00027 0.00025 0.00026 0.00004 0.00005 0.00006 0.00004 0.00005 0.00006 0.00003 0.00005 0.00005 -0.00009 -0.00006 -0.00003 -0.00004 0.00000 0.00003 -0.00006 -0.00002 0.00001 0.00052 0.00050 0.00062 0.00054 0.00052 0.00063 0.00050 0.00048 0.00060 -0.00003 0.00005 0.00003 0.00003 0.00005 0.00000 0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00008 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00005 0.00003 -0.00004 0.00003 0.00007 -0.00004 -0.00002 0.00000 0.00004 0.00004 -0.00001 -0.00001 0.00006 0.00001 0.00000 -0.00008 0.00003 0.00001 -0.00001 0.00007 -0.00010 -0.00001 0.00006 -0.00007 0.00007 0.00010 -0.00009 -0.00002 0.00002 -0.00006 -0.00002 -0.00004 0.00005 0.00002 0.00006 0.00002 -0.00005 0.00002 0.00002 -0.00003 0.00002 -0.00004 -0.00003 0.00003 0.00001 -0.00002 0.00006 -0.00001 -0.00001 0.00001 -0.00011 -0.00015 -0.00022 0.00008 0.00005 0.00008 -0.00004 0.00010 0.00000 0.00010 0.00017 0.00015 -0.00001 0.00006 0.00004 0.00007 0.00014 0.00013 -0.00002 -0.00010 -0.00010 0.00009 0.00001 0.00001 0.00002 -0.00007 -0.00007 0.00022 0.00034 0.00022 0.00011 0.00023 0.00010 0.00016 0.00028 0.00016 -0.00009 -0.00009 -0.00006 -0.00005 -0.00004 -0.00001 -0.00012 -0.00011 -0.00008 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00004 0.00034 0.00040 0.00034 0.00032 0.00038 0.00031 0.00028 0.00034 0.00027 -0.00012 -0.00003 -0.00001 -0.00007 0.00003 0.00011 0.00011 -0.00016 -0.00001 0.00019 0.00004 0.00000 0.00001 0.00002 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00005 -0.00015 0.00000 0.00003 -0.00007 0.00005 0.00014 -0.00002 -0.00005 0.00003 0.00002 0.00007 -0.00005 0.00000 0.00000 0.00004 0.00003 -0.00016 0.00011 0.00003 0.00002 -0.00002 -0.00018 0.00007 0.00009 -0.00005 0.00007 0.00013 -0.00008 -0.00005 0.00000 -0.00014 -0.00012 -0.00013 0.00015 0.00009 0.00016 -0.00007 -0.00003 -0.00007 0.00008 0.00001 0.00007 -0.00001 -0.00002 0.00011 -0.00001 -0.00006 0.00001 -0.00003 -0.00001 0.00005 -0.00012 -0.00016 -0.00030 0.00010 0.00005 0.00004 0.00000 0.00020 0.00009 0.00010 0.00011 0.00016 -0.00009 -0.00008 -0.00003 0.00010 0.00012 0.00017 -0.00004 -0.00012 -0.00008 0.00010 0.00002 0.00006 -0.00006 -0.00014 -0.00010 0.00057 0.00066 0.00055 0.00033 0.00042 0.00031 0.00043 0.00053 0.00042 -0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00008 -0.00006 -0.00003 -0.00009 -0.00005 -0.00002 -0.00007 -0.00003 0.00000 -0.00003 0.00001 0.00005 0.00087 0.00091 0.00096 0.00086 0.00090 0.00095 0.00078 0.00082 0.00087 3.84819 2.79670 2.78378 2.79727 2.78183 2.92263 2.92218 2.93408 2.09406 2.91677 2.88375 2.08302 2.10357 2.10276 2.08391 2.89376 2.09302 2.09223 2.08501 2.08494 2.08500 2.08353 2.08140 2.08354 2.08068 2.07905 1.99035 1.98648 1.88532 1.96746 1.88686 1.92001 1.87998 1.92168 1.92527 1.94211 1.83750 1.94254 1.83845 1.97273 1.93847 1.81598 1.93827 1.96093 1.91657 1.89148 1.94141 1.93707 1.82577 1.92095 1.94447 1.89191 1.95789 1.92014 1.90576 1.91317 1.90134 1.86298 1.90962 1.97097 1.90973 1.88608 1.90016 1.88597 1.92207 1.90566 1.92175 1.90259 1.90897 1.90257 1.93495 1.82624 1.81756 1.96505 1.98185 1.92625 0.94007 -1.22482 2.91525 -0.97845 -3.09199 1.15978 -0.93988 1.22477 -2.91446 0.98159 -1.16348 3.08291 0.95268 2.97868 -1.19805 3.07779 -1.17940 0.92706 -1.07711 0.94889 3.05534 -0.95634 1.19796 -2.98608 -3.11049 -0.95619 1.14295 1.07792 -3.05097 -0.95182 1.20492 -0.92963 -2.96877 -2.97289 1.17574 -0.86340 -0.90358 -3.03814 1.20591 -1.02968 1.07172 -3.11013 3.09843 -1.08335 1.01799 1.03362 3.13503 -1.04682 -3.11018 -1.02172 1.06651 -1.07482 1.01364 3.10187 1.04967 3.13813 -1.05682 3.09923 1.06004 -1.14494 -1.04545 -3.08463 0.99357 0.98719 -1.05200 3.02620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.002539 0.000422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.790787e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 5 7 6 7 8 12 9 10 13 14 15 16 11 17 18 19 20 21 22 23 24 25 26 2.0364 1.48 1.4731 1.4803 1.4721 1.5465 1.5463 1.5527 1.1081 1.5434 1.526 1.1023 1.1132 1.1127 1.1028 1.5313 1.1076 1.1072 1.1033 1.1033 1.1033 1.1026 1.1014 1.1026 1.101 1.1002 -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|-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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 6 6 6 7 7 8 2 2 2 3 3 9 2 2 2 4 4 13 3 3 3 4 4 15 4 4 4 11 11 17 5 5 5 19 19 20 5 5 5 22 22 23 1 1 1 8 8 25 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 7 8 12 8 12 12 3 9 10 9 10 10 4 13 14 13 14 14 4 15 16 15 16 16 11 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 8 25 26 25 26 26 114.0363 113.8138 108.0293 112.727 108.1076 110.0122 107.7124 110.0957 110.311 111.2776 105.2797 111.2979 105.3314 113.0319 111.0666 104.0478 111.0523 112.351 109.8206 108.3678 111.2329 110.9843 104.61 110.0729 111.4057 108.393 112.1817 110.0123 109.185 109.6215 108.9419 106.7412 109.4215 112.935 109.427 108.0559 108.8662 108.0489 110.1301 109.1878 110.1117 109.006 109.3752 109.005 110.8652 104.6372 104.1322 112.5898 113.5548 110.3654 -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|-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|-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|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 6 5 5 5 7 7 7 5 5 5 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 9 9 9 4 4 4 17 17 17 18 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 5 5 5 6 6 6 5 5 5 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 9 10 4 13 14 2 9 10 4 15 16 2 13 14 2 13 14 2 13 14 3 15 16 3 15 16 3 15 16 11 17 18 11 17 18 11 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 25 26 1 25 26 1 25 53.8637 -70.1763 167.0285 -56.0538 -177.149 66.4678 -53.8569 70.1713 -166.9887 56.2407 -66.6738 176.6327 54.5791 170.6593 -68.6525 176.3499 -67.57 53.1182 -61.7197 54.3604 175.0486 -54.7919 68.6446 -171.0854 -178.2238 -54.7872 65.4828 61.7639 -174.7996 -54.5295 69.0046 -53.3016 -170.1295 -170.3532 67.3406 -49.4872 -51.7963 -174.1025 69.0697 -58.9936 61.4071 -178.1974 177.5275 -62.0719 58.3237 59.2269 179.6275 -59.9769 -178.1947 -58.5371 61.108 -61.5786 58.079 177.7241 60.1432 179.8008 -60.5542 177.5232 60.6839 -65.6551 -59.9488 -176.7881 56.8729 56.5171 -60.3222 -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|-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|-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|-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|-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|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.9883999999999 AuxInfo=1/0/N:9,10,8,11,6,7,4,5,1,2,3/E:(1,2)(5,6)(10,11)/rA:26BrOOCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s4;s5;s5;s1s8;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.186130 0.000000 6.602637 2.394757 0.000000 4.241460 2.423296 2.423391 0.000000 6.939222 1.433728 1.433751 2.821987 0.000000 4.810691 1.425677 2.829648 1.527512 2.391786 0.000000 5.356501 2.829481 1.425516 1.527542 2.391677 2.494662 0.000000 2.843099 3.773478 3.773505 1.522633 4.232952 2.522250 2.522313 0.000000 7.389914 2.455125 2.455317 3.658845 1.533326 3.044249 3.044438 4.776157 0.000000 8.289223 2.363625 2.363903 4.123139 1.531378 3.675006 3.675026 5.613984 2.486785 0.000000 1.946700 4.316706 4.929805 2.506967 5.160951 3.007466 3.866561 1.517220 5.805440 6.432664 0.000000 4.531304 2.659622 2.655621 1.099070 3.160994 2.131499 2.126063 2.157583 4.323987 4.154680 2.726114 0.000000 4.534615 2.021331 3.794511 2.177645 3.297035 1.093433 3.455130 2.824580 4.001982 4.368391 2.715164 2.450677 0.000000 4.885827 2.071807 3.294721 2.189430 2.733109 1.095501 2.834970 2.766273 2.789193 4.129425 3.347461 3.065490 1.761480 0.000000 5.473524 3.292122 2.071126 2.187996 2.731096 2.832229 1.095525 2.765460 2.787262 4.128046 4.205046 3.060442 3.857981 2.737502 0.000000 5.463420 3.800056 2.041204 2.166066 3.311250 3.450035 1.095354 2.800892 4.014053 4.388390 4.168751 2.435028 4.298320 3.853889 1.760925 0.000000 3.001892 4.075765 4.085289 2.162353 4.416392 2.775326 2.790002 1.097794 4.596432 5.906857 2.157416 3.070084 3.199285 2.568898 2.585187 3.198130 0.000000 2.973378 4.567019 4.047810 2.151436 4.817531 3.466803 2.712792 1.097619 5.416795 6.132808 2.150630 2.509750 3.826391 3.764657 3.009258 2.540995 1.757516 0.000000 7.923483 2.700330 3.401282 4.382785 2.180488 3.427581 4.025408 5.477887 1.095389 2.742010 6.322296 5.011584 4.196342 3.078678 3.788742 5.040674 5.264527 6.239585 0.000000 6.676504 2.782739 2.783320 3.367030 2.194571 2.827767 2.828477 4.189766 1.094001 3.463045 5.268056 4.247337 3.811026 2.257479 2.255947 3.817041 3.802986 4.856507 1.755524 0.000000 8.169911 3.401121 2.700387 4.382578 2.180481 4.025083 3.427481 5.477563 1.095335 2.742474 6.647901 5.009862 5.029612 3.790679 3.077179 4.212561 5.269604 5.966009 1.785666 1.755641 0.000000 9.013557 3.337716 2.620344 4.789672 2.184969 4.536106 4.015296 6.242088 2.751773 1.095476 7.217889 4.863256 5.335686 4.889881 4.360186 4.582624 6.474596 6.641288 3.114305 3.766677 2.552209 0.000000 8.284014 2.615268 2.615453 4.166812 2.171436 3.894073 3.893974 5.689073 3.451876 1.096674 6.381130 3.906375 4.429566 4.587298 4.586067 4.449339 6.172240 6.132184 3.751614 4.324687 3.751994 1.763116 0.000000 8.790174 2.619862 3.337920 4.789399 2.184976 4.014979 4.536007 6.241812 2.751784 1.095444 6.918588 4.864621 4.558310 4.360762 4.888019 5.353407 6.469887 6.887530 2.551700 3.766385 3.114970 1.785604 1.763038 0.000000 2.490178 4.503954 5.092949 2.783775 5.401472 3.401943 4.178622 2.180529 6.287882 6.502681 1.093283 2.548570 2.986270 4.013825 4.750695 4.347970 3.082916 2.524190 6.815515 5.906632 7.117782 7.314907 6.265409 7.020596 0.000000 2.464096 4.062199 5.174661 2.837501 5.100403 2.742235 4.268985 2.190442 5.636350 6.350625 1.092019 3.158757 2.176618 2.948656 4.520708 4.798796 2.521148 3.082603 5.974448 5.103927 6.584241 7.222494 6.370883 6.670751 1.787699 0.000000 2.7519498 0.2410941 0.2359772 -9.94743 -9.91624 -9.91458 -9.88720 -9.87612 -0.99741 -0.93167 -0.78601 -0.75381 -0.70589 -0.65428 -0.63259 -0.62761 -0.58259 -0.55021 -0.50645 -0.47388 -0.45653 -0.43861 -0.41936 -0.41564 -0.40454 -0.38742 -0.37682 -0.35746 -0.35318 -0.35074 -0.33693 -0.33416 -0.32848 -0.31607 -0.30981 -0.28320 -0.26224 -0.24419 -0.24371 -0.21698 -0.21592 -0.03849 0.03169 0.03453 0.04816 0.06433 0.07199 0.08621 0.09796 0.10299 0.11547 0.12070 0.12765 0.13184 0.13525 0.14480 0.14975 0.15799 0.16902 0.17287 0.18612 0.18812 0.19935 0.20640 0.21533 0.21964 0.22473 0.22839 0.23065 0.24904 0.24965 0.27635 0.29376 0.29877 0.30269 0.31396 0.32698 0.33858 0.33921 0.35491 0.37498 0.37614 0.39568 0.40383 0.40583 0.41400 0.41468 0.44331 0.45309 0.46808 0.47149 0.47906 0.49815 0.54461 0.56767 0.58272 0.60247 0.71234 0.82061 0.83188 0.85137 0.87520 0.92005 0.92765 0.93394 0.95818 0.97527 0.98543 1.02663 1.03912 1.04305 1.05613 1.09182 1.10486 1.11135 1.11260 1.13085 1.15104 1.16039 1.17318 1.20931 1.27380 1.28953 1.31397 1.38070 1.50687 1.76237 1.78688 6.84946 22.42946 22.50261 22.55778 22.58110 22.62065 22.64099 22.65689 22.68482 41.56201 41.56926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76685 -18.76670 -10.00203 -9.95277 -9.94762 -9.94743 -9.91624 -9.91458 -9.88720 -9.87612 -0.99741 -0.93167 -0.78601 -0.75381 -0.70589 -0.65428 -0.63259 -0.62761 -0.58259 -0.55021 -0.50645 -0.47388 -0.45653 -0.43861 -0.41936 -0.41564 -0.40454 -0.38742 -0.37682 -0.35746 -0.35318 -0.35074 -0.33693 -0.33416 -0.32848 -0.31607 -0.30981 -0.28320 -0.26224 -0.24419 -0.24371 -0.21698 -0.21592 -0.03849 0.03169 0.03453 0.04816 0.06433 0.07199 0.08621 0.09796 0.10299 0.11547 0.12070 0.12765 0.13184 0.13525 0.14480 0.14975 0.15799 0.16902 0.17287 0.18612 0.18812 0.19935 0.20640 0.21533 0.21964 0.22473 0.22839 0.23065 0.24904 0.24965 0.27635 0.29376 0.29877 0.30269 0.31396 0.32698 0.33858 0.33921 0.35491 0.37498 0.37614 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6PX 6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21164 0.76941 1.00718 1.34463 1.31775 0.22120 0.53620 0.50781 0.02671 0.02575 0.02527 1.13230 0.85939 0.94081 0.90190 0.99421 1.15343 1.30329 0.16519 0.34321 0.43173 1.13230 0.85940 0.94066 0.90157 1.06287 1.09994 1.28865 0.24301 0.27121 0.42104 1.17424 0.81411 0.72684 0.52244 0.86633 0.87275 0.91947 0.03624 -0.01163 0.13924 1.17455 0.81394 0.76795 0.36966 0.84770 0.70208 0.91303 -0.00585 0.01190 0.07944 1.17431 0.81410 0.74253 0.61690 0.75293 0.93633 0.93885 0.06676 0.16872 0.18236 1.17431 0.81408 0.74214 0.62129 0.74748 0.93321 0.94500 0.05083 0.17181 0.19322 1.17424 0.81417 0.72447 0.61796 0.86361 0.89849 0.92615 0.07299 0.11549 0.15706 1.17419 0.81431 0.72814 0.66808 0.92356 0.93878 0.87725 0.21196 0.24347 0.14373 1.17420 0.81420 0.72868 0.68644 0.88079 0.93349 0.91838 0.16090 0.21517 0.21583 1.17436 0.81413 0.72469 0.82055 0.74769 0.93788 0.94453 0.09396 0.20759 0.29184 0.51635 0.23700 0.52313 0.23746 0.52121 0.28764 0.52112 0.29129 0.52011 0.24182 0.51472 0.25328 0.51483 0.24663 0.51079 0.24941 0.51821 0.26732 0.51076 0.24948 0.51153 0.27023 0.51071 0.24570 0.51156 0.27046 0.51401 0.19432 0.51701 0.18726 0.8014 0.1287 -1.0059 1.2925 -90.5284 -78.9101 -76.3690 -0.6437 -4.7589 -0.2799 -8.5926 3.0257 5.5668 -0.6437 -4.7589 -0.2799 223.7829 7.7573 15.4970 34.8070 -0.0265 5.1427 42.9149 1.3234 2.2729 0.2304 -4165.9921 -383.5488 -297.2980 -54.0812 -20.2820 -15.2900 6.1933 -26.4332 -0.5789 -723.1646 -694.7512 -116.6465 -9.0685 -18.1982 -6.1469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.9883999999999 AuxInfo=1/0/N:9,10,8,11,6,7,4,5,1,2,3/E:(1,2)(5,6)(10,11)/rA:26BrOOCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s4;s5;s5;s1s8;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.460594 0.000000 6.790248 2.429495 0.000000 4.385994 2.489911 2.491328 0.000000 7.222282 1.479964 1.480288 2.942391 0.000000 5.042090 1.473119 2.874430 1.546529 2.477175 0.000000 5.470474 2.869643 1.472061 1.546294 2.473437 2.502611 0.000000 2.951829 3.876972 3.850907 1.552731 4.368400 2.580349 2.538765 0.000000 7.611462 2.496022 2.496589 3.729682 1.543389 3.088039 3.084181 4.846032 0.000000 8.547868 2.389410 2.390488 4.209088 1.525995 3.741370 3.739368 5.723749 2.560005 0.000000 2.036440 4.515108 5.045118 2.559531 5.374997 3.168576 3.906347 1.531292 5.972647 6.616161 0.000000 4.662211 2.735997 2.732444 1.108133 3.294789 2.164483 2.159076 2.195749 4.413432 4.251733 2.752551 0.000000 4.835265 2.042892 3.844814 2.214345 3.368884 1.102287 3.483405 2.925492 4.036523 4.415978 2.944830 2.496791 0.000000 5.091143 2.141797 3.328613 2.190507 2.813262 1.113155 2.812450 2.778017 2.823801 4.214746 3.494950 3.090189 1.796512 0.000000 5.546258 3.325158 2.139695 2.193228 2.809150 2.815762 1.112725 2.740794 2.818745 4.211468 4.219977 3.088002 3.858108 2.669438 0.000000 5.569685 3.840758 2.049875 2.202681 3.372047 3.477406 1.102763 2.844409 4.040357 4.423517 4.197890 2.477088 4.354555 3.849571 1.796833 0.000000 3.103276 4.139248 4.180618 2.194257 4.532494 2.782202 2.843452 1.107570 4.647108 6.004810 2.170397 3.109389 3.224365 2.517534 2.593926 3.302354 0.000000 3.059804 4.659705 4.085521 2.183260 4.917916 3.519607 2.685544 1.107151 5.430660 6.214934 2.161321 2.583900 3.948261 3.748117 2.924343 2.543490 1.777339 0.000000 8.186147 2.737807 3.441645 4.461943 2.175292 3.482810 4.071901 5.566079 1.103346 2.801109 6.526973 5.107354 4.234177 3.144941 3.825123 5.076065 5.319871 6.276846 0.000000 6.857281 2.809832 2.815500 3.403211 2.219578 2.838919 2.840098 4.220735 1.103321 3.530632 5.395747 4.298206 3.820059 2.249913 2.252134 3.827339 3.821100 4.825337 1.785864 0.000000 8.372141 3.441357 2.733227 4.456036 2.175358 4.072688 3.471745 5.544567 1.103339 2.807075 6.799984 5.100783 5.071114 3.825795 3.129634 4.233390 5.334784 5.965797 1.795000 1.785779 0.000000 9.250934 3.366500 2.641661 4.876250 2.168494 4.600520 4.081121 6.344321 2.814532 1.102556 7.385613 4.962984 5.386261 4.964534 4.452188 4.613102 6.576716 6.705290 3.161320 3.832022 2.610988 0.000000 8.481181 2.599880 2.597183 4.192622 2.155616 3.910092 3.906333 5.744873 3.501984 1.101444 6.497438 3.945555 4.433070 4.625733 4.621111 4.435967 6.217480 6.177186 3.801045 4.355527 3.803536 1.794378 0.000000 9.070418 2.636171 3.367145 4.872150 2.168263 4.078097 4.596523 6.352618 2.817506 1.102561 7.122837 4.959726 4.596049 4.452836 4.960836 5.391050 6.554869 6.973466 2.607759 3.831007 3.175426 1.799404 1.794370 0.000000 2.548057 4.751845 5.211365 2.850153 5.645002 3.608400 4.212080 2.202831 6.481884 6.718057 1.101046 2.592987 3.289163 4.198558 4.763271 4.346452 3.106541 2.535499 7.057221 6.051700 7.285961 7.504212 6.418245 7.269806 0.000000 2.539985 4.296101 5.337907 2.903110 5.364269 2.937884 4.355229 2.213985 5.880049 6.582584 1.100175 3.172277 2.416458 3.173952 4.596127 4.868841 2.538615 3.105182 6.258877 5.314284 6.818258 7.446819 6.520553 6.925881 1.807152 0.000000 2.7054741 0.2257696 0.2217049 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= 140 140 140 140 140 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4560 NPrTT= 22206 LenC2= 4408 LenP2D= 15260. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 2.80D-03 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 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= 140 140 140 140 140 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -476.805178264524 -476.878616453858 -0.073438189334 -477.043401244424 -0.164784790566 -477.045286855998 -0.001885611574 -477.048005191638 -0.002718335640 -477.048038735448 -0.000033543810 -477.048048237012 -0.000009501564 -477.048048402313 -0.000000165302 -477.048048428160 -0.000000025846 -477.048048428926 -0.000000000766 -477.048048429340 -0.000000000414 -477.048048429370 -0.000000000031 -477.048048429359 0.000000000012 -477.048048429 13 4.665804106090e+02 -2.419938637705e+03 8.200678604445e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626576. IVT= 79937 IEndB= 79937 NGot= 939524096 MDV= 889329094 LenX= 889329094 LenY= 889308772 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.15300891e-01 5.06535095e-02 -3.95737345e-01 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 35 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027467188 0.004192654 -0.007125096 0.009944692 -0.016875051 0.015189863 0.013469331 0.012845444 0.017735109 -0.003872007 -0.000263562 -0.000702991 0.043837567 -0.006776057 -0.005132547 -0.012527612 -0.002622318 -0.001367665 -0.015548020 0.006326651 -0.003173828 0.000639866 0.002902957 0.000106812 -0.007421872 0.001635772 -0.010209985 -0.000238986 -0.000354595 0.008710314 0.009476140 -0.003106922 0.002849673 0.000379144 -0.000539033 0.006368245 -0.001240019 -0.005149036 0.002961532 -0.004327520 0.002860151 -0.012024930 -0.004221066 -0.000034993 -0.012015729 0.001027847 0.004711510 0.003787701 -0.000954689 -0.000613745 -0.006393591 -0.003270676 0.005142717 0.002045074 0.003095338 -0.004327271 0.001261083 -0.006382023 0.001342476 -0.005232264 0.004210741 0.003075497 0.001590824 0.001612525 0.003948601 -0.003627734 -0.003748058 0.000402760 0.004125402 0.000342730 -0.003871318 -0.004072843 0.000704987 -0.000254371 0.005430749 0.002478826 -0.004598916 -0.001083180 0.043837567 0.008574433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -477.059814068399 -477.059821280978 -0.000007212578 -477.059821181570 0.000000099408 -477.059821342387 -0.000000160817 -477.059821343466 -0.000000001080 -477.059821343786 -0.000000000319 -477.059821343802 -0.000000000017 -477.059821344 7 4.658394326717e+02 -2.393305251347e+03 8.073071084230e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626576. IVT= 79937 IEndB= 79937 NGot= 939524096 MDV= 889329094 LenX= 889329094 LenY= 889308772 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766975 -18.766652 -10.004905 -9.960991 -9.952994 -9.952281 -9.923534 -9.922597 -9.894506 -9.883111 -0.967967 -0.905794 -0.772164 -0.742528 -0.701802 -0.655491 -0.631888 -0.622015 -0.577186 -0.543527 -0.500762 -0.461251 -0.449220 -0.432660 -0.416313 -0.405645 -0.398323 -0.386572 -0.371543 -0.356733 -0.349627 -0.342816 -0.335545 -0.332299 -0.327307 -0.322366 -0.310167 -0.284875 -0.262009 -0.244375 -0.243669 -0.217985 -0.212540 -0.059906 0.032406 0.036093 0.040222 0.055100 0.057275 0.077056 0.095849 0.099826 0.107924 0.112946 0.121689 0.126182 0.129506 0.137385 0.139922 0.153122 0.157454 0.163620 0.177361 0.180318 0.191713 0.198330 0.203903 0.208935 0.210770 0.219417 0.222427 0.236563 0.245345 0.275932 0.288195 0.291383 0.296697 0.308630 0.320709 0.332758 0.333694 0.351877 0.361273 0.373204 0.381816 0.391230 0.403643 0.405158 0.407432 0.430305 0.452909 0.455043 0.465444 0.474975 0.491894 0.532600 0.566273 0.581526 0.596861 0.706721 0.809168 0.823924 0.854373 0.864425 0.914067 0.920420 0.927312 0.949876 0.962127 0.972539 1.011528 1.036714 1.039593 1.053674 1.083433 1.094366 1.100755 1.104209 1.124036 1.138453 1.144403 1.160153 1.183956 1.266707 1.268493 1.304256 1.360957 1.484058 1.730432 1.766146 6.484540 22.416543 22.488727 22.541965 22.574470 22.612097 22.631950 22.647205 22.664290 41.542860 41.559379 29.117089 29.117055 15.963032 15.958714 15.958440 15.958276 15.957408 15.957502 15.955615 15.954682 2.302248 2.682152 1.177134 1.076805 1.402483 1.422677 1.370441 1.619247 1.461134 1.432199 1.337649 1.520908 1.121458 1.053205 1.252718 1.151126 1.288808 1.137778 1.158602 1.142544 1.248966 1.301507 1.186518 1.342196 1.347224 1.179788 1.186816 1.898439 2.119262 0.805912 0.723814 2.178487 2.391661 1.319450 0.531706 0.474323 0.961126 1.590879 1.504463 1.117727 1.132033 1.202970 1.109551 1.351107 1.411180 1.221296 1.178372 1.486400 1.326240 1.246641 1.511402 1.307871 1.479243 1.418608 1.371862 1.149701 1.175546 1.413994 1.367603 1.385723 1.280896 1.670564 1.579172 1.513423 1.443119 1.589923 1.468699 1.436674 1.444414 1.534798 1.344041 1.782443 1.884113 2.378846 2.339175 1.982563 1.467009 2.235726 1.589175 2.227243 1.352153 1.931260 1.851572 1.672980 1.752288 1.953224 1.626061 1.715131 1.991520 2.343629 2.663355 2.846470 2.825795 2.928692 3.016360 2.917952 2.912706 2.939256 2.989572 2.973032 2.795917 2.606202 2.745665 2.861771 2.640041 2.772166 2.605044 2.745742 2.688677 2.648138 2.832661 2.777532 2.745674 2.789285 2.900514 2.936063 2.905566 2.935557 5.249011 5.320489 3.085364 57.406452 57.412378 57.402284 57.399745 57.379077 57.390079 57.396475 57.374524 105.842161 105.847645 4.658394326717D+02 PT1032.800S 2017-09-12T16:44:15.000+02:00 Mulliken charges: 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 Br O O C C C C C C C C H H H H H H H H H H H H H H H 0.006441 -0.225463 -0.220636 -0.060022 0.325590 -0.393797 -0.393371 -0.364619 -0.723465 -0.728069 -0.757242 0.246652 0.239411 0.191146 0.187583 0.238067 0.232006 0.238539 0.239804 0.214473 0.239757 0.218244 0.243593 0.217980 0.291663 0.295733 0.00000 -9.95228 -9.92353 -9.92260 -9.89451 -9.88311 -0.96797 -0.90579 -0.77216 -0.74253 -0.70180 -0.65549 -0.63189 -0.62201 -0.57719 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-1.25048 -0.81419 -0.09228 -0.01329 -0.55883 0.76780 1.43477 0.35041 -0.36730 0.52564 0.36979 -0.10114 0.01685 -0.71449 0.27727 0.39831 -0.03551 2.07574 -0.46702 0.69560 -0.11292 0.26996 -0.05910 -0.15927 0.23767 -0.14207 -0.07230 0.05070 -0.13505 0.05049 0.01039 0.06315 0.04266 0.01875 0.01964 -0.02482 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21361 0.76798 1.00206 1.33698 1.31284 0.25078 0.54613 0.52123 0.02587 0.02720 0.02690 1.13242 0.85931 0.94687 0.91755 0.97144 1.14088 1.29245 0.19433 0.35701 0.44119 1.13242 0.85931 0.94698 0.91700 1.03109 1.10428 1.26965 0.25738 0.30319 0.42748 1.17431 0.81414 0.72656 0.54081 0.84732 0.86415 0.91428 0.02917 -0.00597 0.14775 1.17469 0.81390 0.77027 0.40506 0.83040 0.68138 0.90127 -0.00781 0.02821 0.07295 1.17441 0.81412 0.74167 0.63217 0.73103 0.92910 0.92509 0.07085 0.17542 0.17214 1.17441 0.81409 0.74130 0.64023 0.72809 0.92154 0.93427 0.05591 0.17404 0.18954 1.17429 0.81421 0.72402 0.63336 0.84684 0.90020 0.91761 0.05620 0.13071 0.15401 1.17421 0.81434 0.72716 0.67604 0.92201 0.93477 0.86748 0.21699 0.23088 0.13495 1.17421 0.81423 0.72825 0.69336 0.88073 0.93113 0.91589 0.15910 0.20796 0.20676 1.17447 0.81414 0.72797 0.82010 0.71844 0.92958 0.92876 0.11291 0.21689 0.26140 0.51231 0.24891 0.51781 0.24792 0.51369 0.30633 0.51391 0.30527 0.51621 0.24778 0.51062 0.26352 0.51048 0.25579 0.50748 0.25767 0.51318 0.27239 0.50741 0.25772 0.50797 0.27588 0.50719 0.24617 0.50799 0.27579 0.51053 0.20575 0.51260 0.20107 Mulliken charges: 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 Br O O C C C C C C C C H H H H H H H H H H H H H H H -0.031583 -0.253448 -0.248769 -0.052528 0.329684 -0.365991 -0.373416 -0.351448 -0.698829 -0.711636 -0.704663 0.238780 0.234272 0.179979 0.180813 0.236007 0.225859 0.233727 0.234846 0.214432 0.234871 0.216159 0.246631 0.216217 0.283712 0.286321 0.00000 4.49661987e-01 1.89207489e-02 -4.01338255e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1429 0.0481 -1.0201 1.5327 -91.5627 -79.3683 -76.3168 -0.1704 -5.1285 -0.3426 -9.1468 3.0476 6.0991 -0.1704 -5.1285 -0.3426 245.8023 4.1274 15.6224 36.1418 -2.8481 5.7759 45.1058 0.2049 2.5649 0.2522 -4481.9696 -382.2880 -307.0293 -23.1624 -25.2651 12.5186 7.1205 -28.0941 0.9282 -766.1191 -739.7450 -118.9573 -9.2239 -18.4670 1.9353 0 -477.0598213 8.481E-9 1.967E-5 -6.8003859,2.2658407,4.5345452,-0.1266927,-3.8128984,-0.2546792 C01 [X(C8H15Br1O2)] 0.449662 0.0189207 -0.4013383 @ 0.000014401 -0.000021602 0.000008085 -0.000000881 0.000007923 0.000000622 0.000004473 -0.000006926 0.000000362 -0.000079152 -0.000016164 0.000016164 -0.000002918 0.000023506 0.000034686 0.000014033 -0.000033450 -0.000015431 -0.000002123 0.000039361 -0.000009337 0.000056124 0.000001389 0.000003384 0.000000143 0.000012519 -0.000092558 0.000016264 0.000005672 0.000022820 -0.000011118 -0.000017450 0.000000529 0.000004502 -0.000005679 -0.000004479 0.000013538 -0.000002578 0.000004650 0.000002352 0.000014840 0.000000084 -0.000013003 -0.000016462 -0.000001171 -0.000002168 -0.000005738 0.000003792 -0.000013541 -0.000010819 0.000000295 -0.000011966 -0.000010835 0.000005252 0.000003877 0.000011174 0.000015125 0.000000891 0.000003880 0.000022848 -0.000002945 0.000010485 0.000014733 -0.000003451 0.000015275 -0.000009766 -0.000001773 0.000011836 -0.000013626 0.000004147 0.000016154 -0.000009670 -0.000003421 -0.000010405 0.000001141 0.000013716 -0.000015908 0.000001467 207.9883999999999 AuxInfo=1/0/N:9,10,8,11,6,7,4,5,1,2,3/E:(1,2)(5,6)(10,11)/rA:26BrOOCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s4;s5;s5;s1s8;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000178988 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.9883999999999 0 1 AuxInfo=1/0/N:9,10,8,11,6,7,4,5,1,2,3/E:(1,2)(5,6)(10,11)/rA:26BrOOCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s4;s5;s5;s1s8;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9247.inp" -scrdir="/scratch/" chk=000178988-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 000178988 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 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000136 0.000044 0.025209 0.006254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.591831e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.0988964980 141 319 141 43 43 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.9883999999999 AuxInfo=1/0/N:9,10,8,11,6,7,4,5,1,2,3/E:(1,2)(5,6)(10,11)/rA:26BrOOCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s4;s5;s5;s1s8;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.460593 0.000000 6.790248 2.429496 0.000000 4.385994 2.489911 2.491328 0.000000 7.222281 1.479965 1.480288 2.942392 0.000000 5.042089 1.473119 2.874431 1.546528 2.477175 0.000000 5.470474 2.869643 1.472061 1.546294 2.473436 2.502611 0.000000 2.951829 3.876972 3.850908 1.552731 4.368400 2.580349 2.538765 0.000000 7.611461 2.496022 2.496588 3.729682 1.543389 3.088039 3.084180 4.846032 0.000000 8.547868 2.389410 2.390489 4.209088 1.525995 3.741370 3.739368 5.723749 2.560005 0.000000 2.036440 4.515107 5.045118 2.559530 5.374997 3.168575 3.906347 1.531292 5.972646 6.616160 0.000000 4.662210 2.735997 2.732445 1.108133 3.294790 2.164483 2.159076 2.195748 4.413432 4.251734 2.752551 0.000000 4.835264 2.042892 3.844815 2.214345 3.368885 1.102287 3.483405 2.925492 4.036523 4.415978 2.944830 2.496792 0.000000 5.091142 2.141797 3.328613 2.190506 2.813262 1.113155 2.812449 2.778017 2.823801 4.214746 3.494950 3.090189 1.796512 0.000000 5.546258 3.325158 2.139695 2.193228 2.809150 2.815762 1.112724 2.740794 2.818744 4.211468 4.219977 3.088001 3.858108 2.669437 0.000000 5.569684 3.840759 2.049875 2.202681 3.372047 3.477406 1.102764 2.844409 4.040357 4.423518 4.197890 2.477088 4.354556 3.849571 1.796833 0.000000 3.103276 4.139247 4.180618 2.194256 4.532494 2.782202 2.843452 1.107570 4.647107 6.004810 2.170397 3.109389 3.224364 2.517534 2.593926 3.302354 0.000000 3.059803 4.659705 4.085522 2.183259 4.917916 3.519607 2.685544 1.107151 5.430660 6.214934 2.161321 2.583899 3.948261 3.748117 2.924343 2.543489 1.777339 0.000000 8.186147 2.737808 3.441645 4.461943 2.175292 3.482810 4.071900 5.566079 1.103346 2.801109 6.526973 5.107355 4.234178 3.144941 3.825123 5.076066 5.319871 6.276846 0.000000 6.857280 2.809832 2.815501 3.403211 2.219578 2.838919 2.840098 4.220736 1.103321 3.530632 5.395747 4.298207 3.820059 2.249913 2.252134 3.827340 3.821100 4.825338 1.785864 0.000000 8.372140 3.441358 2.733227 4.456036 2.175358 4.072689 3.471744 5.544567 1.103340 2.807076 6.799984 5.100784 5.071115 3.825795 3.129634 4.233390 5.334784 5.965798 1.794999 1.785779 0.000000 9.250933 3.366500 2.641661 4.876249 2.168494 4.600519 4.081121 6.344321 2.814531 1.102557 7.385613 4.962984 5.386261 4.964533 4.452188 4.613103 6.576716 6.705290 3.161320 3.832021 2.610988 0.000000 8.481181 2.599880 2.597183 4.192622 2.155616 3.910091 3.906332 5.744873 3.501984 1.101444 6.497437 3.945555 4.433070 4.625732 4.621111 4.435968 6.217479 6.177185 3.801045 4.355527 3.803536 1.794378 0.000000 9.070418 2.636172 3.367145 4.872151 2.168263 4.078098 4.596523 6.352618 2.817506 1.102560 7.122837 4.959727 4.596050 4.452837 4.960836 5.391051 6.554869 6.973467 2.607759 3.831008 3.175427 1.799403 1.794370 0.000000 2.548057 4.751845 5.211365 2.850153 5.645003 3.608399 4.212080 2.202831 6.481884 6.718057 1.101046 2.592987 3.289163 4.198558 4.763271 4.346452 3.106542 2.535500 7.057221 6.051701 7.285961 7.504212 6.418244 7.269807 0.000000 2.539985 4.296101 5.337908 2.903111 5.364270 2.937885 4.355229 2.213986 5.880049 6.582584 1.100175 3.172277 2.416458 3.173952 4.596128 4.868841 2.538616 3.105182 6.258878 5.314284 6.818259 7.446819 6.520553 6.925882 1.807152 0.000000 C8H15BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.9883999999999 AuxInfo=1/0/N:9,10,8,11,6,7,4,5,1,2,3/E:(1,2)(5,6)(10,11)/rA:26BrOOCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s4;s5;s5;s1s8;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7054743 0.2257696 0.2217050 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= 4560 NPrTT= 22206 LenC2= 4408 LenP2D= 15260. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 2.80D-03 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 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= 139 140 140 140 140 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -476.834739533591 -476.897168431420 -0.062428897829 -477.052165172158 -0.154996740738 -477.056335510252 -0.004170338094 -477.059721240741 -0.003385730488 -477.059825279893 -0.000104039153 -477.059835421156 -0.000010141263 -477.059835947501 -0.000000526345 -477.059835985337 -0.000000037836 -477.059835992174 -0.000000006838 -477.059835992998 -0.000000000824 -477.059835993032 -0.000000000034 -477.059835993055 -0.000000000023 -477.059835993 13 4.658393595191e+02 -2.393305220794e+03 8.073071287843e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=51626812. IVT= 80173 IEndB= 80173 NGot= 402653184 MDV= 352457946 LenX= 352457946 LenY= 352437624 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652779 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=51554400. 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 80 vectors produced by pass 0 Test12= 5.20D-15 1.23D-09 XBig12= 1.47D+02 4.51D+00. AX will form 80 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.20D-15 1.23D-09 XBig12= 1.73D+01 9.13D-01. 78 vectors produced by pass 2 Test12= 5.20D-15 1.23D-09 XBig12= 8.64D-02 5.37D-02. 78 vectors produced by pass 3 Test12= 5.20D-15 1.23D-09 XBig12= 1.75D-05 7.80D-04. 37 vectors produced by pass 4 Test12= 5.20D-15 1.23D-09 XBig12= 1.51D-09 4.89D-06. 3 vectors produced by pass 5 Test12= 5.20D-15 1.23D-09 XBig12= 1.15D-13 3.35D-08. 1 vectors produced by pass 6 Test12= 5.20D-15 1.23D-09 XBig12= 9.31D-17 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 355 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.114 4.180 86.154 5.184 1.634 82.913 212.566 9.397 144.417 16.664 2.959 136.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT932.300S 2017-09-12T16:51:30.000+02:00 -18.76697 -18.76666 -10.00491 -9.96099 -9.95299 -9.95229 -9.92354 -9.92260 -9.89450 -9.88311 -0.96797 -0.90580 -0.77216 -0.74253 -0.70180 -0.65549 -0.63189 -0.62201 -0.57719 -0.54353 -0.50076 -0.46125 -0.44922 -0.43266 -0.41631 -0.40565 -0.39832 -0.38657 -0.37154 -0.35673 -0.34963 -0.34281 -0.33554 -0.33230 -0.32731 -0.32236 -0.31017 -0.28488 -0.26201 -0.24437 -0.24367 -0.21798 -0.21254 -0.05991 0.03240 0.03609 0.04022 0.05510 0.05727 0.07706 0.09585 0.09982 0.10792 0.11295 0.12169 0.12619 0.12950 0.13738 0.13992 0.15312 0.15745 0.16362 0.17736 0.18032 0.19172 0.19833 0.20391 0.20894 0.21077 0.21942 0.22243 0.23656 0.24534 0.27593 0.28820 0.29139 0.29670 0.30863 0.32071 0.33276 0.33370 0.35188 0.36127 0.37320 0.38182 0.39123 0.40364 0.40515 0.40743 0.43031 0.45291 0.45504 0.46544 0.47497 0.49189 0.53259 0.56627 0.58152 0.59684 0.70672 0.80917 0.82393 0.85437 0.86442 0.91407 0.92042 0.92732 0.94986 0.96212 0.97254 1.01153 1.03671 1.03958 1.05368 1.08343 1.09437 1.10076 1.10420 1.12404 1.13846 1.14440 1.16015 1.18396 1.26671 1.26850 1.30425 1.36096 1.48407 1.73043 1.76614 6.48454 22.41654 22.48873 22.54196 22.57446 22.61210 22.63195 22.64721 22.66429 41.54286 41.55938 1-A. Mulliken charges: 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 Br O O C C C C C C C C H H H H H H H H H H H H H H H -0.031577 -0.253452 -0.248726 -0.052471 0.329536 -0.365920 -0.373566 -0.351520 -0.698653 -0.711594 -0.704633 0.238777 0.234254 0.179979 0.180850 0.236024 0.225878 0.233732 0.234818 0.214404 0.234848 0.216153 0.246618 0.216214 0.283710 0.286316 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O C C C C C C C C -0.031577 -0.253452 -0.248726 0.186306 0.329536 0.048313 0.043308 0.108090 -0.014584 -0.032608 -0.134606 0.00000 -4.40634071e-01 3.99748529e-02 4.09614487e-01 1.54113935e+02 4.18029402e+00 8.61543941e+01 5.18414302e+00 1.63398420e+00 8.29125682e+01 -11.6875 -0.0007 -0.0006 -0.0004 5.7017 16.1727 42.5931 61.1281 76.6321 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 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 42.4284 61.1172 76.6135 131.1698 140.3421 161.6252 192.6986 243.4626 266.2627 279.3867 313.7045 338.5388 402.9722 427.8961 464.0186 475.4916 485.7974 604.6273 659.0666 688.2549 742.5662 760.3526 867.1058 901.0272 903.9335 922.7545 946.6545 961.9867 993.5269 1010.0697 1037.8851 1059.2163 1094.6405 1121.8518 1145.5114 1158.1016 1189.3533 1207.5604 1232.5993 1250.2166 1264.9822 1283.6060 1289.7455 1320.0988 1345.9242 1352.3520 1370.9590 1377.3697 1390.1051 1449.5399 1450.9167 1456.1030 1464.6838 1465.4756 1472.2110 1485.1093 1488.5642 2938.9905 2945.7105 2987.5909 3000.7717 3004.1901 3011.1766 3045.6320 3054.4848 3070.4243 3075.3089 3097.9802 3102.8129 3116.6141 3122.8740 3139.5055 4.2005 2.7383 3.1453 3.5195 1.0762 7.9783 1.1537 1.8626 2.6032 3.1238 3.1273 3.1682 2.6092 1.8927 3.6669 5.0561 3.9160 5.3670 3.5458 4.8489 2.4695 1.2908 2.3329 1.5627 2.0724 1.4395 1.7327 5.2002 1.3377 5.5939 1.8081 3.4380 2.2260 2.3396 1.9105 1.5828 2.5501 1.1727 1.1837 1.5622 1.5029 1.4381 1.2674 1.3107 1.2410 1.3952 1.3179 1.2995 1.2470 1.0587 1.0954 1.0590 1.0652 1.0638 1.0836 1.0779 1.0573 1.0682 1.0679 1.0608 1.0389 1.0779 1.0353 1.1019 1.0572 1.0943 1.0955 1.0985 1.1006 1.1002 1.1004 1.1109 0.0045 0.0060 0.0109 0.0357 0.0125 0.1228 0.0252 0.0650 0.1087 0.1437 0.1813 0.2139 0.2496 0.2042 0.4652 0.6735 0.5445 1.1560 0.9074 1.3533 0.8023 0.4397 1.0335 0.7475 0.9977 0.7222 0.9149 2.8353 0.7780 3.3626 1.1475 2.2726 1.5715 1.7349 1.4770 1.2508 2.1254 1.0075 1.0596 1.4386 1.4169 1.3961 1.2421 1.3457 1.3245 1.5034 1.4594 1.4525 1.4197 1.3106 1.3587 1.3230 1.3464 1.3460 1.3837 1.4007 1.3803 5.4362 5.4594 5.5786 5.5119 5.7318 5.5310 6.0221 5.8114 6.0783 6.1044 6.2117 6.2427 6.2963 6.3228 6.4515 1.2064 2.1514 0.4341 3.4553 0.1460 0.9344 0.9785 0.5066 6.2780 6.0681 3.6050 1.4311 1.2953 5.6078 5.4035 3.0199 14.7341 44.8212 1.7204 9.3242 31.3569 26.9821 7.7085 5.0748 7.5779 1.2232 10.7192 19.7946 2.4617 90.6492 12.2596 46.3456 4.7489 21.5321 60.4516 4.8600 136.6524 6.5080 11.5746 16.0252 44.4328 1.0083 10.4190 10.9532 7.3341 0.9320 31.4816 17.6225 39.4381 4.8300 4.4667 0.0751 4.4841 8.3982 7.5350 17.5031 3.7120 30.9047 62.6258 11.4021 5.9120 38.0387 12.4951 17.0392 14.3416 34.9467 38.3151 32.9185 5.8663 26.3924 20.5928 12.7806 35 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.03 0.08 0.02 0.01 -0.05 -0.04 -0.01 0.00 -0.01 0.04 -0.16 0.03 -0.01 0.05 0.05 0.02 -0.16 -0.01 0.02 -0.12 -0.01 0.07 -0.18 0.20 -0.02 0.08 -0.05 -0.03 0.19 0.01 0.06 -0.14 -0.03 0.05 -0.16 0.03 0.03 -0.22 0.14 -0.02 -0.16 0.07 0.05 -0.13 -0.07 0.02 -0.16 -0.02 0.09 -0.18 -0.01 0.06 -0.19 0.28 -0.04 0.13 0.25 0.02 -0.02 0.18 -0.05 0.16 -0.04 -0.04 0.27 -0.17 -0.03 0.17 0.00 -0.03 0.25 0.12 0.12 -0.13 -0.06 0.05 -0.20 0.00 0.05 -0.01 -0.04 0.01 -0.08 0.01 0.02 0.02 0.00 -0.04 -0.05 0.00 0.02 0.00 -0.02 -0.05 -0.10 0.03 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