Gaussian 09 GINC-KIMIK2073 CBGUSER 000071601 EM64L-G09RevD.01 8-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 72.0642 0 1 AuxInfo=1/0/N:1,2,3,4,5,6/E:(1,2,3,4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12C3C3C3C3C3C3HHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7947.inp" -scrdir="/scratch/" chk=000071601.chk nprocshared=4 mem=3GB #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 000071601 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 4 5 5 6 2 3 7 4 8 5 9 6 10 6 11 12 1.3948 1.3949 1.0861 1.3948 1.086 1.3949 1.0861 1.395 1.0861 1.395 1.086 1.0861 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 2 2 3 1 1 4 1 1 5 2 2 6 3 3 6 4 4 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 3 7 7 4 8 8 5 9 9 6 10 10 6 11 11 5 12 12 120.0077 119.9964 119.9958 119.9927 120.0067 120.0007 120.0029 120.0013 119.9958 120.0083 119.9991 119.9927 119.9926 120.004 120.0035 119.9959 120.0045 119.9996 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 3 3 7 7 2 2 7 7 1 1 8 8 1 1 9 9 2 2 10 10 3 3 11 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 4 8 4 8 5 9 5 9 6 10 6 10 6 11 6 11 5 12 5 12 4 12 4 12 0.0 -179.9939 180.0 0.0061 0.0 -179.9939 180.0 0.0061 0.0 179.9939 179.9939 -0.0122 0.0 179.9939 179.9939 -0.0122 0.0 180.0 -179.9939 0.0061 0.0 180.0 -179.9939 0.0061 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 64 100 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1174 LenP2D= 4740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 1.31D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Using GEDIIS/GDIIS optimizer. local minimum Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.22000 0.22000 0.22000 0.35120 0.35266 0.35267 0.35270 0.35272 0.35273 0.42238 0.42244 0.46467 0.46479 0.46488 0.50539 RFO step: Lambda=-2.69403277D-06 EMin= 2.15521728D-02 1 2 0.00154825 0.00000002 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.67711 2.67692 2.07152 2.67700 2.07146 2.67700 2.07146 2.67693 2.07147 2.67715 2.07147 2.07151 2.09453 2.09427 2.09439 2.09438 2.09444 2.09436 2.09428 2.09432 2.09459 2.09429 2.09464 2.09426 2.09439 2.09439 2.09441 2.09451 2.09443 2.09425 0.00002 -3.14156 -3.14158 0.00003 0.00002 -3.14156 -3.14158 0.00003 -0.00003 3.14155 3.14155 -0.00006 -0.00003 3.14155 3.14155 -0.00006 0.00002 -3.14158 -3.14156 0.00003 0.00002 -3.14158 -3.14156 0.00003 -0.00153 -0.00152 -0.00007 -0.00153 -0.00007 -0.00153 -0.00007 -0.00152 -0.00008 -0.00154 -0.00007 -0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 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 -0.00282 -0.00280 -0.00131 -0.00281 -0.00131 -0.00281 -0.00130 -0.00279 -0.00130 -0.00280 -0.00131 -0.00131 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00034 -0.00033 0.00105 -0.00034 0.00106 -0.00035 0.00104 -0.00034 0.00104 -0.00039 0.00106 0.00107 0.00002 -0.00007 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00003 0.00005 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00005 0.00002 -0.00006 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00316 -0.00313 -0.00025 -0.00316 -0.00024 -0.00316 -0.00026 -0.00313 -0.00026 -0.00319 -0.00025 -0.00024 0.00002 -0.00007 0.00004 -0.00002 -0.00003 0.00005 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00002 -0.00006 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 2.67395 2.67379 2.07127 2.67384 2.07122 2.67384 2.07120 2.67379 2.07121 2.67396 2.07122 2.07127 2.09455 2.09420 2.09443 2.09436 2.09441 2.09441 2.09428 2.09429 2.09462 2.09428 2.09463 2.09427 2.09436 2.09442 2.09440 2.09454 2.09445 2.09419 0.00000 -3.14158 -3.14159 0.00001 0.00000 -3.14158 -3.14159 0.00001 0.00000 3.14158 3.14158 -0.00003 0.00000 3.14158 3.14158 -0.00003 0.00000 -3.14159 -3.14158 0.00001 0.00000 -3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001544 0.000510 0.003333 0.001548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.385933e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 4 5 5 6 2 3 7 4 8 5 9 6 10 6 11 12 1.4167 1.4166 1.0962 1.4166 1.0962 1.4166 1.0962 1.4166 1.0962 1.4167 1.0962 1.0962 -DE/DX = -0.0015|-DE/DX = -0.0015|-DE/DX = -0.0001|-DE/DX = -0.0015|-DE/DX = -0.0001|-DE/DX = -0.0015|-DE/DX = -0.0001|-DE/DX = -0.0015|-DE/DX = -0.0001|-DE/DX = -0.0015|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 1 1 4 1 1 5 2 2 6 3 3 6 4 4 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 3 7 7 4 8 8 5 9 9 6 10 10 6 11 11 5 12 12 120.0075 119.9929 119.9995 119.9993 120.0029 119.9979 119.9933 119.9955 120.0112 119.994 120.0139 119.9921 119.9995 119.9998 120.0007 120.0064 120.0019 119.9917 -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 3 3 7 7 2 2 7 7 1 1 8 8 1 1 9 9 2 2 10 10 3 3 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 4 8 4 8 5 9 5 9 6 10 6 10 6 11 6 11 5 12 5 12 4 12 4 0.0009 -179.9982 -179.9991 0.0018 0.0009 -179.9982 -179.9991 0.0018 -0.0018 179.9973 179.9973 -0.0036 -0.0018 179.9973 179.9973 -0.0036 0.0009 -179.9991 -179.9982 0.0018 0.0009 -179.9991 -179.9982 -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 72.0642 AuxInfo=1/0/N:1,2,3,4,5,6/E:(1,2,3,4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12C3C3C3C3C3C3HHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;; 0.000000 1.394808 0.000000 1.394883 2.416038 0.000000 2.415801 1.394822 2.789669 0.000000 2.416043 2.789952 1.394883 2.416117 0.000000 2.789724 2.416121 2.416012 1.394957 1.394992 0.000000 1.086077 2.154010 2.154071 3.400020 3.400219 3.875801 0.000000 2.154095 1.086049 3.400250 2.154045 3.876001 3.400294 2.480921 0.000000 2.154160 3.400262 1.086113 3.875783 2.154100 3.400266 2.480932 4.297188 0.000000 3.400069 2.154081 3.875783 1.086113 3.400331 2.154135 4.297000 2.480899 4.961896 0.000000 3.400247 3.876001 2.154134 3.400338 1.086049 2.154227 4.297130 4.962050 2.480960 4.297268 0.000000 3.875801 3.400325 3.400240 2.154230 2.154209 1.086077 4.961878 4.297208 4.297211 2.481006 2.481106 0.000000 5.7009072 5.6999784 2.8502214 -9.89980 -0.78012 -0.67676 -0.67672 -0.54292 -0.54291 -0.47272 -0.40773 -0.39755 -0.37418 -0.37414 -0.32751 -0.29897 -0.29894 -0.22638 -0.22636 -0.03190 -0.03189 0.10925 0.11121 0.13300 0.13301 0.15227 0.15228 0.17038 0.22670 0.22671 0.25826 0.27762 0.28823 0.28824 0.33314 0.33316 0.36094 0.36097 0.39585 0.39715 0.39719 0.39738 0.44676 0.44682 0.46661 0.46911 0.47754 0.59305 0.59312 0.65385 0.65394 0.65731 0.73907 0.89737 0.89738 0.94212 0.97138 0.97150 1.08260 1.15204 1.15208 1.27935 1.27936 1.50387 22.27681 22.54006 22.54010 22.65175 22.65179 22.79003 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 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 -9.90050 -9.90036 -9.90036 -9.89997 -9.89997 -9.89980 -0.78012 -0.67676 -0.67672 -0.54292 -0.54291 -0.47272 -0.40773 -0.39755 -0.37418 -0.37414 -0.32751 -0.29897 -0.29894 -0.22638 -0.22636 -0.03190 -0.03189 0.10925 0.11121 0.13300 0.13301 0.15227 0.15228 0.17038 0.22670 0.22671 0.25826 0.27762 0.28823 0.28824 0.33314 0.33316 0.36094 0.36097 0.39585 0.39715 0.39719 0.39738 0.44676 0.44682 0.46661 0.46911 0.47754 0.59305 0.59312 0.65385 0.65394 0.65731 0.73907 0.89737 0.89738 0.94212 0.97138 0.97150 1.08260 1.15204 1.15208 1.27935 1.27936 1.50387 22.27681 22.54006 22.54010 22.65175 22.65179 22.79003 0.22952 0.35275 0.02529 0.33980 -0.02931 -0.25757 -0.05951 0.03179 0.07724 -0.06306 0.01878 -0.00731 0.03824 0.00001 0.00691 0.01269 0.00000 0.00169 0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 0.02616 0.03828 0.03373 0.01602 -0.02449 -0.04039 0.01247 0.01000 -0.00001 0.00000 -0.00317 -0.00427 0.00000 0.00001 0.04108 -0.01697 -0.02056 -0.00002 0.00000 0.03366 0.00006 -0.00655 0.00000 -0.00002 0.04339 0.03927 0.02359 -0.02140 -0.02942 -0.04801 0.00000 -0.06734 -0.05460 0.05555 0.07635 0.04019 -0.02820 -0.00876 0.01552 -0.00040 0.00639 0.02169 -0.71877 0.47539 0.89910 -0.98647 0.24734 0.71963 0.16615 0.25505 0.01829 0.24559 -0.02118 -0.18607 -0.07455 0.04004 0.09728 -0.08018 0.02388 -0.00940 0.04907 0.00002 0.00886 0.01628 0.00000 0.00211 0.00210 0.00000 0.00000 0.00000 0.00000 0.00000 0.03531 0.04870 0.04291 0.01948 -0.02977 -0.05152 0.01602 0.01284 -0.00001 0.00000 -0.00390 -0.00526 0.00000 0.00001 0.05646 -0.02332 -0.03160 -0.00004 -0.00001 0.04795 0.00005 -0.00422 0.00000 -0.00002 0.07248 0.05594 0.03360 -0.03047 -0.04190 -0.06643 0.00000 -0.11066 -0.08972 0.08993 0.13069 0.06879 -0.04513 -0.01160 0.02056 -0.00118 0.01872 0.03946 0.77844 -0.52234 -0.98791 1.08956 -0.27318 -0.80044 0.00604 0.01204 0.00082 0.01142 -0.00100 -0.00916 0.20461 -0.11054 -0.26856 0.23049 -0.06864 0.03068 -0.14473 -0.00005 -0.02387 -0.04386 0.00000 -0.00455 -0.00452 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.12107 -0.07620 -0.06712 -0.00927 0.01417 0.06779 -0.03640 -0.02914 0.00000 0.00000 0.00240 0.00339 -0.00003 -0.00005 -0.19076 0.07864 0.20757 0.00028 0.00006 -0.23537 0.00080 -0.10084 0.00000 0.00010 -0.65261 -0.29770 -0.17891 0.12628 0.17378 0.27282 0.00007 1.07120 0.86839 -0.90683 -1.40301 -0.73858 0.40830 0.04419 -0.07854 0.02650 -0.42270 -0.60817 -0.14887 0.15314 0.28964 -0.30685 0.07693 0.24910 -0.00260 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1.17439 0.81416 0.75775 0.49891 0.94568 0.92070 0.75750 0.15451 -0.03447 0.24254 1.17439 0.81416 0.75775 0.49899 0.92413 0.94216 0.75748 -0.00826 0.12822 0.24251 1.17439 0.81416 0.75775 0.49898 0.92412 0.94218 0.75747 -0.00827 0.12820 0.24251 1.17439 0.81416 0.75776 0.49899 0.94565 0.92064 0.75745 0.15451 -0.03446 0.24257 1.17439 0.81416 0.75776 0.49907 0.92965 0.93659 0.75744 0.03374 0.08629 0.24255 0.52071 0.24772 0.52072 0.24764 0.52070 0.24775 0.52070 0.24776 0.52072 0.24764 0.52071 0.24772 0.0000 0.0000 0.0000 0.0000 -30.7347 -30.7364 -39.7550 -0.0003 0.0000 0.0000 3.0073 3.0056 -6.0129 -0.0003 0.0000 0.0000 -0.0012 -0.0015 0.0000 -0.0017 -0.0009 0.0012 0.0001 -0.0003 -0.0012 0.0003 -257.9955 -257.9780 -45.0483 0.0004 0.0000 0.0035 0.0000 0.0000 0.0000 -85.9963 -62.4001 -62.3937 0.0000 0.0000 0.0009 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,3,4,5,6/E:(1,2,3,4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12C3C3C3C3C3C3HHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;; 0.000000 1.416668 0.000000 1.416568 2.453747 0.000000 2.453680 1.416607 2.833402 0.000000 2.453518 2.833223 1.416608 2.453750 0.000000 2.833081 2.453528 2.453699 1.416569 1.416686 0.000000 1.096202 2.182024 2.182005 3.446825 3.446739 3.929283 0.000000 2.182106 1.096172 3.446900 2.181998 3.929395 3.446700 2.512785 0.000000 2.181935 3.446864 1.096171 3.929572 2.182141 3.446949 2.512671 4.352283 0.000000 3.446952 2.182173 3.929577 1.096175 3.446854 2.181904 4.352406 2.512976 5.025747 0.000000 3.446708 3.929397 2.182020 3.446892 1.096174 2.182101 4.352230 5.025569 2.512963 4.352250 0.000000 3.929275 3.446755 3.446826 2.182025 2.182021 1.096194 5.025478 4.352228 4.352375 2.512655 2.512744 0.000000 5.5337117 5.5326960 2.7666019 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1174 LenP2D= 4734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 1.49D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -231.799632347290 -231.841135857144 -0.041503509854 -231.904770787594 -0.063634930450 -231.904948961478 -0.000178173884 -231.904952186453 -0.000003224975 -231.905015529533 -0.000063343079 -231.905015455721 0.000000073812 -231.905015620334 -0.000000164613 -231.905015637009 -0.000000016675 -231.905015637821 -0.000000000812 -231.905015637827 -0.000000000006 -231.905015637830 -0.000000000003 -231.905015638 12 2.309350424733e+02 -9.448911043307e+02 2.786246527570e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 402653184 MDV= 399163689 LenX= 399163689 LenY= 399158064 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.99822246e-06 2.88035524e-06 6.60244776e-08 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 6 6 1 1 1 1 1 1 0.007439944 0.010048714 -0.000000002 0.012388888 -0.001595378 0.000009155 -0.004880978 0.011540381 -0.000009141 0.004768235 -0.011617384 -0.000009142 -0.012316767 0.001485519 0.000009154 -0.007412832 -0.009868312 -0.000000001 0.004142860 0.005461080 -0.000000001 0.006801318 -0.000846121 -0.000004831 -0.002621088 0.006282765 0.000004819 0.002630021 -0.006282409 0.000004820 -0.006802116 0.000849510 -0.000004830 -0.004137484 -0.005458366 -0.000000001 0.012388888 0.005806843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -231.906826521487 -231.907183148163 -0.000356626676 -231.907430255424 -0.000247107261 -231.907484041080 -0.000053785656 -231.907539907913 -0.000055866833 -231.907539660271 0.000000247641 -231.907540037339 -0.000000377068 -231.907540047636 -0.000000010296 -231.907540048565 -0.000000000930 -231.907540048573 -0.000000000008 -231.907540048575 -0.000000000002 -231.907540049 11 2.305668784537e+02 -9.387460365799e+02 2.757777448660e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 402653184 MDV= 399163689 LenX= 399163689 LenY= 399158064 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -9.906496 -9.906391 -9.906387 -9.906076 -9.906071 -9.905933 -0.770009 -0.671593 -0.671556 -0.540204 -0.540181 -0.466724 -0.410448 -0.392882 -0.372157 -0.372109 -0.321332 -0.299809 -0.299795 -0.224246 -0.224220 -0.036731 -0.036710 0.098696 0.107036 0.127659 0.127678 0.149729 0.149745 0.162691 0.220239 0.220248 0.260461 0.279206 0.281854 0.281865 0.334762 0.334781 0.354088 0.354155 0.387487 0.393312 0.394892 0.394933 0.435031 0.435091 0.454828 0.462112 0.480052 0.582430 0.582487 0.622477 0.650002 0.650072 0.712992 0.894800 0.894811 0.935077 0.961253 0.961406 1.076013 1.141271 1.141291 1.267986 1.267987 1.490082 22.276796 22.531884 22.531937 22.636054 22.636122 22.762240 15.959414 15.954901 15.954897 15.957177 15.957177 15.956302 1.487109 1.607447 1.607371 1.464875 1.464849 0.930769 1.321547 1.380443 1.182849 1.182932 0.937254 1.358322 1.358325 1.129749 1.129730 1.371383 1.371413 1.643985 1.204007 1.077155 1.077058 1.242577 1.242576 1.315134 0.961711 0.961787 0.867806 1.275869 1.361064 1.360922 1.320024 1.319959 1.818221 1.818106 1.310045 1.331862 1.507255 1.507214 2.474584 2.475084 1.386134 1.567254 1.779462 2.231215 2.231705 3.516183 1.648570 1.647934 3.148180 2.947503 2.947522 2.988816 2.875305 2.874837 2.769728 2.588465 2.588550 2.617516 2.617502 2.871812 57.410093 57.406704 57.406710 57.391752 57.391771 57.379247 2.305668784537D+02 PT70S Thu Jun 8 12:09:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.231532 -0.231662 -0.231538 -0.231487 -0.231659 -0.231639 0.231566 0.231643 0.231553 0.231544 0.231634 0.231576 0.00000 -9.90593 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.17444 0.81420 0.75733 0.51686 0.91900 0.92674 0.75189 0.03350 0.08353 0.24811 1.17444 0.81420 0.75733 0.51684 0.93687 0.90888 0.75188 0.14850 -0.03136 0.24814 1.17444 0.81420 0.75733 0.51683 0.91279 0.93299 0.75190 -0.00639 0.12347 0.24808 1.17444 0.81420 0.75733 0.51683 0.91279 0.93299 0.75190 -0.00639 0.12346 0.24808 1.17444 0.81420 0.75733 0.51685 0.93687 0.90887 0.75188 0.14850 -0.03136 0.24815 1.17444 0.81420 0.75733 0.51686 0.91900 0.92674 0.75188 0.03350 0.08354 0.24811 0.51603 0.25836 0.51604 0.25829 0.51604 0.25830 0.51603 0.25831 0.51604 0.25829 0.51603 0.25835 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.225594 -0.225720 -0.225637 -0.225629 -0.225716 -0.225607 0.225616 0.225675 0.225662 0.225658 0.225672 0.225621 0.00000 -1.25351402e-05 -6.04326029e-06 -2.85832100e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -30.6347 -30.6327 -40.1374 -0.0005 0.0000 0.0000 3.1669 3.1689 -6.3358 -0.0005 0.0000 0.0000 -0.0021 -0.0018 0.0000 -0.0008 -0.0007 0.0005 -0.0008 -0.0007 -0.0005 0.0001 -264.4195 -264.4315 -45.9443 0.0079 0.0000 0.0035 0.0000 0.0000 0.0000 -88.1469 -64.3867 -64.3898 0.0000 0.0000 0.0027 0 -231.90754 3.796E-9 5.95E-4 2.3545202,2.356,-4.7105202,-0.0003474,0.,0. C01 [X(C6H6)] -0.0000125 -0.000006 -0.0000003 @ -0.000882441 -0.001156377 0.000000001 -0.001439607 0.000184393 0.000000952 0.000541893 -0.001346730 -0.000000961 -0.000551290 0.001335900 -0.000000960 0.001442599 -0.000200067 0.000000948 0.000883185 0.001180176 0.000000001 -0.000044255 -0.000058516 0.000000002 -0.000067276 0.000024768 -0.000001548 0.000024866 -0.000070800 0.000001555 -0.000020263 0.000075608 0.000001555 0.000068631 -0.000021163 -0.000001547 0.000043959 0.000052808 0.000000002 72.0642 AuxInfo=1/0/N:1,2,3,4,5,6/E:(1,2,3,4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12C3C3C3C3C3C3HHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000071601 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 72.0642 0 1 AuxInfo=1/0/N:1,2,3,4,5,6/E:(1,2,3,4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12C3C3C3C3C3C3HHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23775.inp" -scrdir="/scratch/" chk=000071601-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000071601 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (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| 0.001439 0.000598 0.003334 0.001912 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.482953e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 200.4938752267 72 168 72 21 21 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,3,4,5,6/E:(1,2,3,4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12C3C3C3C3C3C3HHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;; 0.000000 1.416667 0.000000 1.416568 2.453748 0.000000 2.453679 1.416608 2.833402 0.000000 2.453518 2.833222 1.416607 2.453749 0.000000 2.833081 2.453528 2.453699 1.416569 1.416686 0.000000 1.096203 2.182024 2.182006 3.446825 3.446739 3.929284 0.000000 2.182106 1.096172 3.446900 2.181998 3.929394 3.446701 2.512785 0.000000 2.181936 3.446864 1.096170 3.929572 2.182141 3.446949 2.512672 4.352284 0.000000 3.446951 2.182173 3.929577 1.096175 3.446853 2.181904 4.352406 2.512975 5.025747 0.000000 3.446709 3.929397 2.182020 3.446892 1.096175 2.182101 4.352230 5.025569 2.512962 4.352250 0.000000 3.929275 3.446755 3.446826 2.182025 2.182021 1.096194 5.025478 4.352228 4.352375 2.512655 2.512744 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,3,4,5,6/E:(1,2,3,4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12C3C3C3C3C3C3HHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;; 5.5337107 5.5326973 2.7666020 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= 1176 NPrTT= 6030 LenC2= 1174 LenP2D= 4734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 1.49D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -231.812926361631 -231.850145975662 -0.037219614031 -231.907385582932 -0.057239607270 -231.907555383573 -0.000169800642 -231.907558828872 -0.000003445299 -231.907540278031 0.000018550841 -231.907540292708 -0.000000014677 -231.907540318554 -0.000000025846 -231.907540333041 -0.000000014487 -231.907540333954 -0.000000000913 -231.907540333956 -0.000000000002 -231.907540333960 -0.000000000004 -231.907540334 12 2.305668313235e+02 -9.387459753539e+02 2.757777284698e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4384010. IVT= 35110 IEndB= 35110 NGot= 939524096 MDV= 936034481 LenX= 936034481 LenY= 936028856 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4361781. 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.75D-15 2.56D-09 XBig12= 1.45D+02 7.31D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.75D-15 2.56D-09 XBig12= 1.95D+01 1.02D+00. 36 vectors produced by pass 2 Test12= 2.75D-15 2.56D-09 XBig12= 1.63D-01 1.13D-01. 36 vectors produced by pass 3 Test12= 2.75D-15 2.56D-09 XBig12= 1.57D-05 1.11D-03. 22 vectors produced by pass 4 Test12= 2.75D-15 2.56D-09 XBig12= 3.55D-09 1.43D-05. 2 vectors produced by pass 5 Test12= 2.75D-15 2.56D-09 XBig12= 8.09D-14 1.12D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 168 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.751 0.000 71.747 0.000 0.000 24.671 145.789 -0.002 145.776 0.000 0.000 33.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT130.800S Thu Jun 8 12:09:50 2017 -9.90650 -9.90639 -9.90639 -9.90608 -9.90607 -9.90594 -0.77001 -0.67159 -0.67156 -0.54020 -0.54018 -0.46673 -0.41045 -0.39288 -0.37216 -0.37211 -0.32134 -0.29981 -0.29980 -0.22425 -0.22421 -0.03673 -0.03671 0.09869 0.10703 0.12766 0.12767 0.14973 0.14974 0.16269 0.22023 0.22026 0.26046 0.27923 0.28185 0.28187 0.33473 0.33480 0.35409 0.35414 0.38748 0.39319 0.39491 0.39492 0.43502 0.43510 0.45483 0.46211 0.48005 0.58241 0.58250 0.62247 0.64997 0.65006 0.71299 0.89479 0.89482 0.93508 0.96127 0.96138 1.07603 1.14126 1.14130 1.26797 1.26800 1.49007 22.27679 22.53189 22.53193 22.63606 22.63612 22.76224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.225568 -0.225695 -0.225687 -0.225678 -0.225689 -0.225582 0.225614 0.225653 0.225683 0.225680 0.225649 0.225619 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C 0.000046 -0.000042 -0.000003 0.000002 -0.000040 0.000037 0.00000 2.30772828e-07 1.37492119e-05 6.38200787e-07 7.17508230e+01 4.69884042e-04 7.17474883e+01 3.68687576e-09 -3.26180866e-09 2.46712745e+01 -0.0006 -0.0005 0.0002 29.8442 32.1153 33.1462 402.4299 403.2094 602.7914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 402.4299 403.2094 602.7913 603.0630 681.3794 710.7328 854.4908 855.9054 976.4202 977.3677 981.2966 991.0800 1005.2143 1034.2435 1034.9985 1167.8513 1180.2226 1180.3175 1340.0955 1373.3391 1459.1837 1459.9026 1595.8762 1596.2612 3117.5329 3127.3330 3128.0320 3149.1689 3149.8969 3167.4044 2.7750 2.7789 6.1396 6.1376 1.0848 3.3781 1.2465 1.2465 1.3982 1.3972 5.9115 6.5673 1.2828 1.7040 1.7006 1.0247 1.1159 1.1162 1.2465 10.0327 2.0039 2.0085 5.7809 5.7892 1.0831 1.0877 1.0877 1.0971 1.0971 1.1033 0.2648 0.2662 1.3144 1.3152 0.2967 1.0054 0.5362 0.5380 0.7854 0.7864 3.3539 3.8006 0.7637 1.0739 1.0733 0.8234 0.9158 0.9162 1.3189 11.1486 2.5139 2.5222 8.6745 8.6912 6.2020 6.2678 6.2707 6.4106 6.4135 6.5213 0.0002 0.0002 0.0000 0.0000 165.4191 0.0000 0.0000 0.0000 0.0008 0.0015 0.0000 0.0000 0.0000 9.5040 9.5463 0.0000 0.0000 0.0000 0.0000 0.0005 11.7978 11.7330 0.0000 0.0000 0.0142 0.0001 0.0000 57.3873 57.3934 0.0000 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.23 0.00 0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 0.23 0.00 0.00 0.52 0.00 0.00 -0.34 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.34 0.00 0.00 0.52 0.00 0.00 0.04 0.00 0.00 0.18 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 0.18 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 0.40 0.00 0.00 -0.50 0.00 0.00 -0.50 0.00 0.00 0.40 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0.08 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.20 0.00 0.00 0.36 0.00 0.00 -0.56 0.00 0.00 0.56 0.00 0.00 -0.36 0.00 0.00 0.20 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 0.55 0.00 0.00 -0.40 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.40 0.00 0.00 0.55 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.14 0.00 0.00 0.40 0.00 0.00 -0.55 0.00 0.00 -0.55 0.00 0.00 0.40 0.00 0.00 0.14 0.13 0.24 0.00 -0.15 0.23 0.00 0.27 0.01 0.00 -0.27 -0.01 0.00 0.15 -0.23 0.00 -0.13 -0.24 0.00 0.14 0.27 0.00 -0.16 0.26 0.00 0.30 0.01 0.00 -0.30 -0.01 0.00 0.16 -0.26 0.00 -0.14 -0.27 0.00 -0.13 -0.26 0.00 -0.16 0.24 0.00 0.29 0.01 0.00 0.29 0.01 0.00 -0.16 0.25 0.00 -0.13 -0.26 0.00 -0.13 -0.25 0.00 -0.16 0.24 0.00 0.29 0.01 0.00 0.29 0.01 0.00 -0.16 0.24 0.00 -0.13 -0.25 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 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