Gaussian 09 GINC-KIMIK2064 CBGUSER 000084346 EM64L-G09RevD.01 14-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 140.16129999999998 0 1 AuxInfo=1/0/N:9,7,6,8,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18SC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;s1s2;;s2s4;s3;s4s6;s2;s4;s1s8;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26868.inp" -scrdir="/scratch/" chk=000084346.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 000084346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 12.0000000 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 4 4 4 5 6 6 7 8 8 9 9 9 10 3 10 3 5 8 6 5 7 9 11 7 12 13 10 14 15 16 17 18 1.7243 1.7045 1.3983 1.4159 1.4353 1.4088 1.3974 1.3875 1.492 1.0877 1.3961 1.0863 1.0873 1.3747 1.083 1.0945 1.0954 1.0954 1.0808 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 3 3 3 5 1 1 2 5 5 7 2 2 4 3 3 7 4 4 6 2 2 10 4 4 4 15 15 16 1 1 8 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 5 8 8 2 6 6 7 9 9 4 11 11 7 12 12 6 13 13 10 14 14 15 16 17 16 17 17 8 18 18 92.4858 118.21 111.2098 130.5802 111.3677 127.1075 121.5249 120.3252 119.7087 119.966 120.4073 119.4049 120.1878 118.8922 120.9695 120.1383 120.6404 120.5363 118.8232 112.9107 124.2189 122.8705 110.066 111.2571 111.0762 108.6358 108.7424 106.9607 112.026 120.4756 127.4983 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 10 10 3 3 5 5 8 8 3 3 8 8 3 3 5 5 1 1 2 2 7 7 9 9 5 5 9 9 5 5 5 7 7 7 3 3 12 12 2 2 14 14 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 3 3 10 10 3 3 3 3 5 5 5 5 8 8 8 8 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 9 9 7 7 7 7 10 10 10 10 2 6 8 18 1 6 1 6 4 11 4 11 10 14 10 14 7 12 7 12 2 11 2 11 6 13 6 13 15 16 17 15 16 17 4 13 4 13 1 18 1 18 -0.0137 179.9916 -0.0042 -179.9944 -179.9757 0.0194 0.0272 -179.9777 0.0045 -179.9101 -179.999 0.0863 -0.0309 179.9868 179.9725 -0.0099 179.9843 -0.0374 -0.01 179.9683 -0.038 179.8759 179.8885 -0.1975 0.0479 -179.8682 -179.8784 0.2054 87.772 -151.7545 -32.7173 -92.3011 28.1723 147.2096 -0.0239 179.8936 179.9976 -0.0849 0.0207 -179.99 -179.9967 -0.0074 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-06 102 108 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 18 18 18 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= 3240 NPrTT= 16164 LenC2= 3090 LenP2D= 11005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.88D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.01681 0.01821 0.01826 0.01904 0.01975 0.02016 0.02046 0.02074 0.02193 0.02225 0.02246 0.02852 0.06997 0.07257 0.11144 0.14732 0.15740 0.16001 0.16008 0.16064 0.16113 0.16506 0.18570 0.21306 0.22635 0.23376 0.23983 0.25049 0.26953 0.28006 0.33871 0.34192 0.34490 0.34550 0.35125 0.35214 0.35288 0.35665 0.36094 0.40112 0.40432 0.40981 0.43630 0.44623 0.45955 0.46631 0.50892 RFO step: Lambda=-4.16774257D-09. 1 2 0.00046994 0.00000028 0.00000028 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.43202 3.41836 2.70335 2.68852 2.74600 2.66375 2.66369 2.70111 2.87146 2.07254 2.66249 2.06884 2.07278 2.60256 2.06564 2.09059 2.09081 2.08539 2.05782 1.56253 2.07309 1.96271 2.24739 1.94269 2.21822 2.12228 2.07584 2.11534 2.09201 2.10527 2.08362 2.09429 2.06377 2.11686 2.10255 2.12612 2.07717 2.07989 1.98356 2.15226 2.14737 1.94264 1.94227 1.94705 1.86846 1.88014 1.87975 1.97329 2.06371 2.24619 0.00029 -3.14147 -0.00040 3.14151 3.14126 -0.00018 -0.00013 -3.14157 0.00037 -3.14098 -3.14146 0.00037 -0.00018 3.14142 -3.14154 0.00005 -3.14140 -0.00024 0.00001 3.14117 -0.00039 3.14096 3.14054 -0.00129 0.00022 -3.14106 -3.14072 0.00118 2.11459 -2.08598 0.01393 -1.02767 1.05495 -3.12833 -0.00003 3.14125 -3.14120 0.00009 0.00040 -3.14155 -3.14119 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00004 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00014 -0.00008 0.00019 0.00005 0.00006 0.00000 0.00005 0.00000 -0.00005 0.00001 -0.00004 0.00002 0.00010 0.00001 0.00009 0.00001 -0.00002 -0.00005 0.00004 0.00001 0.00005 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00135 0.00133 0.00133 0.00134 0.00132 0.00133 -0.00004 -0.00003 -0.00002 0.00000 -0.00020 -0.00004 -0.00012 0.00004 0.00004 -0.00006 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00005 -0.00005 -0.00002 -0.00001 0.00004 0.00000 0.00004 0.00003 -0.00001 -0.00005 -0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00005 0.00005 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00012 -0.00008 0.00010 -0.00011 0.00006 0.00002 0.00008 0.00004 -0.00008 0.00012 -0.00012 0.00007 -0.00010 0.00011 -0.00004 0.00017 -0.00003 -0.00006 -0.00010 -0.00012 -0.00002 0.00000 0.00003 0.00004 0.00006 0.00009 0.00014 0.00017 -0.00005 -0.00002 -0.00007 -0.00002 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00004 0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00015 -0.00013 0.00024 0.00006 0.00002 0.00000 0.00003 0.00001 0.00007 -0.00007 0.00006 -0.00009 0.00016 0.00003 0.00017 0.00005 -0.00010 0.00007 -0.00008 0.00009 -0.00005 0.00009 0.00000 0.00015 -0.00003 -0.00008 -0.00009 -0.00013 0.00133 0.00133 0.00136 0.00139 0.00139 0.00142 0.00010 0.00014 -0.00007 -0.00003 -0.00028 -0.00007 -0.00015 0.00006 3.43201 3.41833 2.70334 2.68855 2.74601 2.66376 2.66367 2.70112 2.87146 2.07253 2.66248 2.06884 2.07278 2.60257 2.06563 2.09060 2.09083 2.08539 2.05782 1.56254 2.07308 1.96271 2.24739 1.94269 2.21821 2.12229 2.07585 2.11537 2.09197 2.10526 2.08363 2.09429 2.06376 2.11686 2.10257 2.12613 2.07720 2.07986 1.98354 2.15224 2.14740 1.94264 1.94231 1.94707 1.86844 1.88010 1.87975 1.97330 2.06368 2.24621 0.00014 3.14159 -0.00015 3.14157 3.14128 -0.00018 -0.00010 -3.14156 0.00044 -3.14106 -3.14141 0.00028 -0.00002 3.14145 -3.14137 0.00010 -3.14151 -0.00018 -0.00007 3.14126 -0.00044 3.14105 3.14055 -0.00114 0.00019 -3.14114 -3.14081 0.00105 2.11592 -2.08465 0.01529 -1.02629 1.05633 -3.12691 0.00007 3.14139 -3.14126 0.00006 0.00013 3.14157 -3.14134 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.002521 0.000470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.268510e-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 1 1 2 2 2 3 4 4 4 5 6 6 7 8 8 9 9 9 10 3 10 3 5 8 6 5 7 9 11 7 12 13 10 14 15 16 17 18 1.8161 1.8089 1.4305 1.4227 1.4531 1.4096 1.4096 1.4294 1.5195 1.0967 1.4089 1.0948 1.0969 1.3772 1.0931 1.1063 1.1064 1.1035 1.0889 -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 3 3 3 5 1 1 2 5 5 7 2 2 4 3 3 7 4 4 6 2 2 10 4 4 4 15 15 16 1 1 8 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 5 8 8 2 6 6 7 9 9 4 11 11 7 12 12 6 13 13 10 14 14 15 16 17 16 17 17 8 18 18 89.5266 118.7793 112.4548 128.7659 111.3079 127.0945 121.5976 118.9369 121.1999 119.8631 120.6231 119.3829 119.994 118.2451 121.2874 120.4675 121.8179 119.013 119.1691 113.6493 123.3152 123.0354 111.3054 111.284 111.5575 107.0548 107.7238 107.7018 113.0613 118.2417 128.697 -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 10 10 3 3 5 5 8 8 3 3 8 8 3 3 5 5 1 1 2 2 7 7 9 9 5 5 9 9 5 5 5 7 7 7 3 3 12 12 2 2 14 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 3 3 10 10 3 3 3 3 5 5 5 5 8 8 8 8 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 9 9 7 7 7 7 10 10 10 2 6 8 18 1 6 1 6 4 11 4 11 10 14 10 14 7 12 7 12 2 11 2 11 6 13 6 13 15 16 17 15 16 17 4 13 4 13 1 18 1 0.0166 180.0073 -0.0228 179.9954 179.9811 -0.0102 -0.0074 -179.9987 0.0211 -179.9652 -179.9925 0.0212 -0.0101 179.99 -179.9972 0.0029 -179.9891 -0.014 0.0007 179.9758 -0.0223 179.9639 179.9398 -0.074 0.0127 -179.9696 -179.9499 0.0678 121.1569 -119.5177 0.7983 -58.8813 60.4441 -179.24 -0.0019 179.9803 -179.9773 0.005 0.0232 180.0026 -179.977 -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 0 140.16129999999998 AuxInfo=1/0/N:9,7,6,8,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18SC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;s1s2;;s2s4;s3;s4s6;s2;s4;s1s8;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.585609 0.000000 1.724285 1.398305 0.000000 4.499686 2.441369 2.784275 0.000000 3.925529 1.415873 2.414891 1.397401 0.000000 2.808767 2.449526 1.408840 2.418468 2.804623 0.000000 4.062564 2.814702 2.415528 1.387516 2.415756 1.396148 0.000000 2.559843 1.435257 2.338241 3.822605 2.590082 3.673013 4.236360 0.000000 5.990195 3.804950 4.276288 1.492017 2.499081 3.782728 2.493869 5.086832 0.000000 1.704525 2.342223 2.476593 4.753386 3.720720 3.873223 4.810609 1.374713 6.146687 0.000000 4.752464 2.167996 3.401255 2.159758 1.087745 3.892360 3.400914 2.887101 2.707256 4.202436 0.000000 3.040651 3.434094 2.177127 3.400930 3.890891 1.086286 2.156896 4.514836 4.649816 4.441898 4.978618 0.000000 4.947017 3.901987 3.397741 2.154209 3.404435 2.143669 1.087343 5.321637 2.708723 5.844951 4.303195 2.465815 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0.00044 -0.00325 0.02768 0.02746 0.42063 0.87658 0.73200 -0.04056 -0.07359 0.11100 -0.79226 0.31338 0.01504 -0.02309 0.00171 0.00053 -0.00084 0.01415 0.01619 0.00204 0.00058 -0.00546 0.00897 0.00192 0.00467 0.00108 0.00409 0.00257 0.00005 0.00056 0.00053 0.00077 0.00083 -0.00078 0.00051 0.00025 -0.00014 0.00335 0.00071 0.00013 0.00008 0.00015 -0.01031 -0.00600 -0.00309 0.00565 -0.00659 0.01888 0.01579 0.01443 -0.02030 -0.00541 -0.00556 -0.05170 -0.02436 0.03794 -0.05464 0.04146 -0.02458 0.14336 -0.05797 -0.05369 -0.06718 0.03323 0.00284 -0.05351 0.00963 -0.09541 0.10194 0.00169 0.06802 0.28752 -0.61901 -0.30334 -0.26797 0.35523 -0.52294 -0.26749 0.53116 -1.14603 -0.04500 1.11045 0.97090 0.19437 -0.06200 0.42552 -0.09752 -0.80098 -0.22038 0.49382 -0.14537 -0.46271 0.79857 -0.41378 0.25028 -0.05724 -0.04101 -0.27960 -0.19874 -0.08519 0.34485 -0.28077 0.00233 0.41719 -0.37632 0.29360 -0.39099 -0.42524 0.04211 -0.38427 -0.63521 -0.17256 0.30271 -0.27802 0.23590 -0.09684 0.01174 0.22592 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-0.00186 0.09449 -0.06881 -0.00675 0.05830 -0.07187 0.03675 -0.03908 -0.05786 0.06167 0.10842 0.12823 0.01833 -0.17069 0.05957 0.09504 -0.19580 -0.23395 0.08596 0.03727 0.40860 -1.08404 -0.32906 0.05301 -0.10290 -0.92056 -0.10500 0.00004 0.01008 0.02377 0.04768 0.01081 0.01946 0.01347 0.00301 -0.00217 0.00223 0.00087 -0.00967 -0.00228 0.00893 0.00017 -0.00133 0.00027 -0.00160 0.00050 0.00050 0.00097 0.00116 0.00011 0.00016 0.00184 0.00231 -0.00049 0.00001 0.00641 -0.00602 -0.01146 0.00154 0.01471 0.00410 -0.00242 -0.03167 -0.01246 -0.01246 0.06261 -0.00328 -0.11921 0.00830 -0.00128 -0.00023 -0.14122 -0.05499 -0.01685 0.02663 0.00385 -0.00047 -0.00115 -0.00011 -0.00133 -0.00332 0.00149 0.00044 0.13895 0.43142 0.22354 0.04273 0.15909 0.25760 -0.50481 -0.35500 0.49712 0.34948 0.40812 -0.27390 0.15742 0.74150 0.04136 -0.65455 -0.67495 0.05740 -0.06584 0.19996 0.04605 1.25080 0.20187 0.13248 0.65350 -1.83110 1.89865 0.22995 -0.11267 0.19489 -0.02183 -0.92522 -0.61449 0.45034 -1.20435 -0.33355 0.76605 0.71603 0.08948 0.65149 0.11344 0.06640 -0.12518 -2.41144 0.32053 0.64183 -1.43728 0.07543 -1.08630 -0.51701 0.89473 -0.08791 -0.22245 -0.09721 0.44391 -0.44639 -0.91591 0.21607 0.61612 -0.29254 -0.08627 -1.08328 3.36143 1.23211 -0.29496 -0.12688 3.19219 0.30393 -0.00072 0.06146 -0.22009 -0.17321 -0.00759 -0.03682 -0.07550 -0.01407 0.02946 -0.00992 -0.06752 0.07994 0.01821 -0.03570 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|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 0.74100 1.22742 0.97683 1.00755 1.08901 0.80598 1.79366 1.79835 1.80710 0.21081 0.20975 0.20914 0.64978 0.71391 0.81638 0.31934 0.43107 0.83958 1.17430 0.81389 0.75923 0.35291 0.93679 0.90433 0.79818 -0.17080 -0.36131 0.19876 1.17425 0.81381 0.73987 0.70750 0.87259 0.94561 0.84158 0.02122 0.06677 0.29007 1.17435 0.81403 0.76016 0.33181 0.91599 0.92693 0.76642 -0.15068 -0.24936 0.20920 1.17433 0.81397 0.74748 0.56017 0.91302 0.93953 0.78206 0.13489 0.25809 0.24955 1.17434 0.81409 0.75154 0.51015 0.91441 0.94304 0.77240 -0.02811 0.16894 0.22566 1.17434 0.81405 0.75218 0.52976 0.92960 0.93172 0.77908 0.17273 0.09433 0.24914 1.17432 0.81411 0.75121 0.47817 0.89321 0.94589 0.80232 0.02156 0.18460 0.24114 1.17415 0.81430 0.72537 0.71735 0.88997 0.93409 0.93165 0.15825 0.23837 0.23249 1.17432 0.81415 0.76123 0.61444 0.98013 0.85081 0.82562 0.19809 0.03444 0.30540 0.51973 0.23176 0.51936 0.23673 0.51976 0.23831 0.51630 0.22617 0.51228 0.25016 0.51422 0.26250 0.51401 0.26020 0.51079 0.21505 0.7054 0.6941 0.0459 0.9907 -58.0677 -59.8683 -70.4554 -2.7676 0.0870 0.0096 4.7294 2.9288 -7.6583 -2.7676 0.0870 0.0096 28.8145 18.7325 0.8808 16.4512 14.3416 0.0141 16.0998 6.2380 -0.5581 0.2040 -1579.8020 -488.9567 -87.4889 -98.8308 -1.1597 -69.8179 -1.6513 3.0524 0.6753 -369.1486 -315.8502 -115.2553 1.4130 -1.9465 -12.8968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.16129999999998 AuxInfo=1/0/N:9,7,6,8,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18SC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;s1s2;;s2s4;s3;s4s6;s2;s4;s1s8;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.689432 0.000000 1.816146 1.430550 0.000000 4.634281 2.460486 2.829733 0.000000 4.042352 1.422702 2.455655 1.409562 0.000000 2.893686 2.479218 1.409596 2.480257 2.854426 0.000000 4.158720 2.825990 2.419044 1.429366 2.445330 1.408927 0.000000 2.668454 1.453123 2.397087 3.848338 2.593176 3.727018 4.268101 0.000000 6.153203 3.860748 4.348947 1.519512 2.552419 3.860415 2.552440 5.143996 0.000000 1.808916 2.369359 2.552700 4.809692 3.742993 3.953919 4.871270 1.377217 6.230048 0.000000 4.868150 2.181296 3.449915 2.176084 1.096738 3.951151 3.444250 2.876142 2.767186 4.204162 0.000000 3.116054 3.475655 2.188237 3.470342 3.949164 1.094785 2.178956 4.585156 4.731025 4.545760 5.045899 0.000000 5.054726 3.922830 3.413677 2.183349 3.434496 2.166706 1.096866 5.364148 2.741509 5.923726 4.345630 2.498678 0.000000 3.721788 2.247496 3.428865 4.339659 2.950813 4.688497 5.028931 1.093088 5.430786 2.175534 2.811600 5.609192 6.118622 0.000000 6.647941 4.511584 4.854147 2.180449 3.291381 4.205056 2.865657 5.818031 1.106292 6.846397 3.545928 4.955487 2.784743 6.142631 0.000000 6.646236 4.504136 4.853454 2.180272 3.281899 4.211733 2.875858 5.807193 1.106412 6.838169 3.530912 4.965939 2.804125 6.128272 1.779326 0.000000 6.615377 4.081182 4.878516 2.181510 2.661276 4.659923 3.476556 5.162542 1.103543 6.390972 2.413248 5.620765 3.815077 5.222908 1.784659 1.784506 0.000000 2.514397 3.425079 3.610435 5.879888 4.756901 4.995280 5.956586 2.226610 7.276259 1.088950 5.100012 5.502532 7.002626 2.654768 7.898895 7.889565 7.375062 0.000000 2.8789349 0.8014564 0.6294195 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16164 LenC2= 3082 LenP2D= 10911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.66D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -744.992411922610 -745.037134179287 -0.044722256677 -745.210135458725 -0.173001279438 -745.220800322665 -0.010664863939 -745.246456124239 -0.025655801574 -745.247056486414 -0.000600362175 -745.247101910664 -0.000045424250 -745.247114173090 -0.000012262426 -745.247115394218 -0.000001221128 -745.247145721949 -0.000030327731 -745.247145803793 -0.000000081844 -745.247145784596 0.000000019197 -745.247145845656 -0.000000061060 -745.247145848762 -0.000000003106 -745.247145848968 -0.000000000205 -745.247145848971 -0.000000000003 -745.247145848974 -0.000000000003 -745.247145849 17 7.431356659108e+02 -2.859031138810e+03 8.171192001863e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31084415. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.77531184e-01 2.73090079e-01 1.80693695e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.033290912 -0.062531686 -0.000145441 0.010256047 0.019336667 0.000843733 0.030142881 -0.019183528 -0.000095024 0.004471949 0.024595414 -0.002469036 -0.006369431 0.004267980 0.000001996 -0.006721904 -0.004713204 0.000655831 -0.008285677 -0.025304764 0.000377556 -0.003258503 0.014193568 -0.000112527 0.007509907 0.002762099 -0.003216696 -0.007828928 0.037835293 0.000002441 0.001630173 0.005800837 -0.000468388 -0.001720117 -0.006034155 -0.000129904 0.005183171 -0.002856336 -0.000382752 0.000335232 0.006346202 0.000007678 0.005961173 0.002245276 0.006042932 0.004875634 -0.003881293 -0.000421331 0.001692366 0.006146367 -0.000510439 -0.004583062 0.000975263 0.000019368 0.062531686 0.013845311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.260141292572 -745.260151702507 -0.000010409934 -745.260151639058 0.000000063449 -745.260151715753 -0.000000076695 -745.260151716633 -0.000000000881 -745.260151716882 -0.000000000249 -745.260151716891 -0.000000000008 -745.260151716892 -0.000000000002 -745.260151717 8 7.423658015514e+02 -2.834870267042e+03 8.055286560327e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31083252. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 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 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 -88.111496 -9.936017 -9.932390 -9.919010 -9.916452 -9.913601 -9.911864 -9.906068 -9.905815 -9.892996 -7.712955 -5.735110 -5.730478 -5.723892 -0.811673 -0.757940 -0.700486 -0.682216 -0.646960 -0.611333 -0.556505 -0.522706 -0.504481 -0.452607 -0.425126 -0.410107 -0.387793 -0.382972 -0.374705 -0.347880 -0.345275 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495.287306 7.423658015514D+02 PT877.500S 2017-06-14T19:30:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S C C C C C C C C C H H H H H H H H 0.353350 0.593725 -0.473275 0.501153 -0.573085 -0.246459 -0.426929 -0.306531 -0.815989 -0.558631 0.248507 0.243916 0.241930 0.257525 0.237567 0.223279 0.225785 0.274165 0.00000 -9.91360 -9.91186 -9.90607 -9.90582 -9.89300 -7.71296 -5.73511 -5.73048 -5.72389 -0.81167 -0.75794 -0.70049 -0.68222 -0.64696 -0.61133 -0.55651 -0.52271 -0.50448 -0.45261 -0.42513 -0.41011 -0.38779 -0.38297 -0.37470 -0.34788 -0.34527 -0.33936 -0.32185 -0.30813 -0.29495 -0.28317 -0.25172 -0.20738 -0.19480 -0.05868 -0.03194 -0.00381 0.00562 0.04935 0.09688 0.10260 0.10709 0.11982 0.13001 0.14464 0.15190 0.15865 0.17483 0.17968 0.19375 0.20717 0.24751 0.24936 0.25703 0.26222 0.28245 0.28754 0.29339 0.30434 0.33849 0.34237 0.35154 0.35599 0.36878 0.37792 0.38713 0.38897 0.39173 0.40356 0.41624 0.42578 0.42802 0.43746 0.46924 0.47838 0.51675 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|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 0.74105 1.22733 0.97805 1.00713 1.09044 0.84848 1.79204 1.79565 1.80778 0.21143 0.21066 0.20953 0.62282 0.67200 0.81737 0.36971 0.46721 0.87976 1.17436 0.81394 0.75872 0.38530 0.92665 0.89135 0.79307 -0.16917 -0.37916 0.20379 1.17439 0.81385 0.73614 0.73707 0.83867 0.92519 0.82432 0.02962 0.05408 0.28344 1.17442 0.81408 0.75793 0.37672 0.90337 0.90925 0.75937 -0.13120 -0.24144 0.21163 1.17436 0.81399 0.74849 0.56783 0.90837 0.93376 0.77690 0.15911 0.25023 0.25696 1.17436 0.81411 0.75131 0.52524 0.90822 0.94092 0.77217 -0.02323 0.16162 0.23201 1.17439 0.81410 0.75129 0.55190 0.92130 0.91633 0.77222 0.14619 0.06432 0.25353 1.17436 0.81412 0.75314 0.48289 0.89245 0.93799 0.79330 0.02166 0.16141 0.24278 1.17420 0.81432 0.72312 0.73372 0.88007 0.92574 0.92474 0.16087 0.24656 0.22826 1.17446 0.81414 0.75642 0.64534 0.96760 0.80801 0.81014 0.18738 0.04992 0.30510 0.51565 0.24091 0.51467 0.24355 0.51541 0.25295 0.51120 0.23669 0.50802 0.26197 0.50792 0.26162 0.51144 0.26451 0.50803 0.23078 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S C C C C C C C C C H H H H H H H H 0.251571 0.601143 -0.416770 0.465876 -0.589998 -0.256737 -0.365568 -0.274096 -0.811595 -0.518509 0.243442 0.241789 0.231641 0.252107 0.230007 0.230461 0.224046 0.261191 0.00000 3.75808291e-01 3.27590290e-01 -1.37462335e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9552 0.8327 -0.0349 1.2677 -57.9100 -59.3929 -71.2513 -3.2202 0.2038 -0.5461 4.9414 3.4585 -8.3999 -3.2202 0.2038 -0.5461 36.7076 22.3226 -1.9727 17.1896 16.7646 -1.1141 18.4183 6.7716 -0.6336 0.0680 -1630.6856 -508.9905 -90.4068 -111.5252 2.4317 -78.7129 6.2562 -1.0419 12.3403 -384.5531 -328.7768 -122.2910 2.2154 0.7712 -20.1595 0 -745.2601517 4.94E-9 7.618E-6 3.6738177,2.571305,-6.2451228,-2.3941749,0.151498,-0.4059783 C01 [X(C9H8S1)] 0.3758083 0.3275903 -0.0137462 @ -0.000007612 0.000010937 -0.000010124 -0.000009400 -0.000004351 0.000004331 0.000003131 0.000004750 0.000001611 -0.000011090 0.000015198 -0.000010853 0.000014443 -0.000000045 0.000006585 0.000001603 -0.000007788 0.000017796 0.000006034 0.000001861 0.000005003 -0.000008021 0.000009378 -0.000015230 -0.000011971 -0.000006672 -0.000008866 0.000007239 -0.000008593 0.000018041 0.000003127 -0.000001541 -0.000009718 -0.000002836 -0.000000126 0.000001404 -0.000004897 -0.000006524 -0.000002873 0.000005420 0.000001043 -0.000006390 0.000006400 -0.000000872 0.000005636 0.000005110 -0.000004080 -0.000000417 0.000004368 -0.000003456 0.000002814 -0.000001050 0.000000882 0.000001250 140.16129999999998 AuxInfo=1/0/N:9,7,6,8,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18SC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;s1s2;;s2s4;s3;s4s6;s2;s4;s1s8;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000084346 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.16129999999998 0 1 AuxInfo=1/0/N:9,7,6,8,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18SC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;s1s2;;s2s4;s3;s4s6;s2;s4;s1s8;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31893.inp" -scrdir="/scratch/" chk=000084346-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000084346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 12.0000000 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000156 0.000040 0.022345 0.006058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.515432e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 541.7156451180 124 284 124 39 39 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.16129999999998 AuxInfo=1/0/N:9,7,6,8,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18SC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;s1s2;;s2s4;s3;s4s6;s2;s4;s1s8;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.689432 0.000000 1.816147 1.430549 0.000000 4.634281 2.460486 2.829733 0.000000 4.042352 1.422702 2.455655 1.409562 0.000000 2.893686 2.479217 1.409595 2.480256 2.854425 0.000000 4.158720 2.825990 2.419045 1.429366 2.445330 1.408927 0.000000 2.668455 1.453123 2.397087 3.848338 2.593176 3.727017 4.268101 0.000000 6.153204 3.860748 4.348948 1.519512 2.552420 3.860415 2.552440 5.143996 0.000000 1.808916 2.369359 2.552700 4.809692 3.742993 3.953919 4.871270 1.377217 6.230048 0.000000 4.868150 2.181296 3.449915 2.176084 1.096738 3.951151 3.444250 2.876141 2.767186 4.204162 0.000000 3.116055 3.475655 2.188236 3.470342 3.949164 1.094785 2.178956 4.585156 4.731025 4.545759 5.045899 0.000000 5.054726 3.922829 3.413677 2.183348 3.434496 2.166706 1.096865 5.364148 2.741509 5.923726 4.345630 2.498678 0.000000 3.721788 2.247497 3.428865 4.339659 2.950813 4.688496 5.028931 1.093088 5.430787 2.175534 2.811600 5.609192 6.118622 0.000000 6.647942 4.511584 4.854147 2.180449 3.291382 4.205055 2.865657 5.818031 1.106293 6.846397 3.545929 4.955487 2.784743 6.142631 0.000000 6.646237 4.504136 4.853454 2.180272 3.281899 4.211734 2.875859 5.807194 1.106411 6.838169 3.530912 4.965939 2.804125 6.128272 1.779327 0.000000 6.615377 4.081181 4.878516 2.181510 2.661275 4.659923 3.476555 5.162542 1.103543 6.390971 2.413248 5.620764 3.815077 5.222907 1.784660 1.784506 0.000000 2.514397 3.425079 3.610436 5.879889 4.756901 4.995280 5.956586 2.226611 7.276260 1.088950 5.100012 5.502532 7.002626 2.654768 7.898896 7.889565 7.375062 0.000000 C9H8S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.16129999999998 AuxInfo=1/0/N:9,7,6,8,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18SC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;s1s2;;s2s4;s3;s4s6;s2;s4;s1s8;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 2.8789352 0.8014563 0.6294194 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= 3240 NPrTT= 16164 LenC2= 3082 LenP2D= 10911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.66D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -745.022960621066 -745.052634136423 -0.029673515358 -745.227687945901 -0.175053809478 -745.233477025990 -0.005789080089 -745.259247611057 -0.025770585067 -745.260054150167 -0.000806539110 -745.260088219032 -0.000034068865 -745.260099700018 -0.000011480986 -745.260101142684 -0.000001442666 -745.260159913853 -0.000058771169 -745.260160064580 -0.000000150727 -745.260160035216 0.000000029364 -745.260160096837 -0.000000061621 -745.260160098982 -0.000000002145 -745.260160099140 -0.000000000158 -745.260160099151 -0.000000000010 -745.260160099156 -0.000000000005 -745.260160099 17 7.423656894001e+02 -2.834870128528e+03 8.055286339107e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31083704. IVT= 66654 IEndB= 66654 NGot= 4160749568 MDV= 4130647790 LenX= 4130647790 LenY= 4130631973 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31075834. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.82D-15 1.75D-09 XBig12= 4.25D+02 1.29D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.82D-15 1.75D-09 XBig12= 1.03D+02 1.70D+00. 54 vectors produced by pass 2 Test12= 5.82D-15 1.75D-09 XBig12= 1.18D+00 1.53D-01. 54 vectors produced by pass 3 Test12= 5.82D-15 1.75D-09 XBig12= 1.14D-03 7.04D-03. 40 vectors produced by pass 4 Test12= 5.82D-15 1.75D-09 XBig12= 1.05D-07 4.65D-05. 9 vectors produced by pass 5 Test12= 5.82D-15 1.75D-09 XBig12= 7.72D-12 3.30D-07. 2 vectors produced by pass 6 Test12= 5.82D-15 1.75D-09 XBig12= 2.03D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 267 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.249 4.972 113.892 -0.013 0.003 47.542 338.008 3.303 251.492 -0.010 -0.002 70.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT338.800S 2017-06-14T19:32:17.000+02:00 -88.11149 -9.93602 -9.93238 -9.91902 -9.91646 -9.91361 -9.91187 -9.90608 -9.90582 -9.89300 -7.71295 -5.73511 -5.73047 -5.72389 -0.81167 -0.75794 -0.70048 -0.68222 -0.64696 -0.61133 -0.55651 -0.52271 -0.50448 -0.45261 -0.42513 -0.41011 -0.38779 -0.38297 -0.37471 -0.34788 -0.34527 -0.33936 -0.32184 -0.30813 -0.29494 -0.28317 -0.25171 -0.20738 -0.19480 -0.05868 -0.03194 -0.00380 0.00562 0.04937 0.09688 0.10260 0.10708 0.11982 0.13001 0.14464 0.15190 0.15864 0.17483 0.17968 0.19374 0.20717 0.24749 0.24937 0.25704 0.26221 0.28242 0.28754 0.29339 0.30429 0.33851 0.34237 0.35157 0.35594 0.36874 0.37793 0.38713 0.38894 0.39172 0.40357 0.41624 0.42565 0.42802 0.43746 0.46929 0.47839 0.51676 0.52615 0.53782 0.58203 0.58480 0.61997 0.63147 0.64715 0.68697 0.71446 0.72561 0.77862 0.80589 0.87229 0.89658 0.91636 0.95632 0.96682 0.98890 1.02078 1.02375 1.06575 1.10411 1.14419 1.15146 1.18133 1.27345 1.31424 1.33850 1.41975 5.09470 5.12543 5.22526 7.44826 22.28454 22.47179 22.53652 22.57613 22.63311 22.64869 22.70544 22.71534 22.78681 191.71060 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S C C C C C C C C C H H H H H H H H 0.251540 0.600944 -0.416498 0.465918 -0.590075 -0.256746 -0.365602 -0.274122 -0.811558 -0.518503 0.243467 0.241806 0.231674 0.252106 0.229998 0.230450 0.224032 0.261169 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S C C C C C C C C C 0.251540 0.600944 -0.416498 0.465918 -0.346608 -0.014940 -0.133927 -0.022016 -0.127078 -0.257334 0.00000 -4.08903109e-01 2.85297047e-01 6.20604966e-04 1.65249042e+02 4.97197068e+00 1.13891970e+02 -1.32030934e-02 3.38666189e-03 4.75415576e+01 -6.0740 -0.0014 0.0017 0.0021 4.2039 11.5915 48.2857 122.1959 195.2122 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 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 48.1533 122.1944 195.2093 256.7365 302.0863 359.5131 416.8934 446.3024 470.1357 525.6784 593.9618 611.1458 655.6961 703.6742 734.4636 774.7673 800.4323 810.3382 881.1043 909.0777 924.2506 954.7727 1001.0633 1031.4186 1049.0734 1088.8653 1153.2824 1167.4655 1238.7831 1261.2388 1315.1224 1383.5741 1398.3485 1423.2570 1447.7650 1469.8203 1477.6670 1521.9992 1570.5728 1616.0226 2975.8837 3053.8536 3083.6085 3123.9253 3126.6240 3154.1941 3171.5452 3233.9367 1.0479 4.0690 4.0596 3.4881 4.1866 5.0166 3.1226 4.2678 3.4981 7.4544 2.9717 6.4370 7.0315 1.6446 6.6865 2.0484 4.8688 1.3244 1.2895 1.4987 2.6861 1.3416 1.4956 4.7071 1.5563 1.1810 1.3923 1.4873 1.9809 1.5004 2.0906 5.3328 1.2572 3.7470 3.3639 1.0453 1.1475 5.1325 6.3616 6.6021 1.0372 1.0977 1.0987 1.0890 1.0913 1.0963 1.0918 1.0999 0.0014 0.0358 0.0911 0.1355 0.2251 0.3820 0.3198 0.5009 0.4555 1.2137 0.6177 1.4165 1.7812 0.4798 2.1252 0.7244 1.8379 0.5124 0.5898 0.7297 1.3519 0.7206 0.8831 2.9503 1.0092 0.8250 1.0911 1.1944 1.7910 1.4062 2.1303 6.0146 1.4483 4.4720 4.1542 1.3305 1.4762 7.0049 9.2456 10.1585 5.4119 6.0315 6.1554 6.2613 6.2854 6.4264 6.4703 6.7772 0.5056 1.2302 3.1452 1.5289 0.1368 2.9761 3.0681 0.3273 16.7506 0.1799 0.0601 0.4056 4.1700 60.0866 8.5339 17.5415 9.1247 42.1385 1.5789 19.4243 0.3520 1.4191 5.6331 17.5962 14.0149 12.1480 8.7872 0.9766 6.9740 2.3936 2.2988 0.5411 11.0080 5.8679 27.7082 13.2074 18.9089 2.7375 1.5457 4.7946 41.8954 22.3270 18.6218 10.9437 13.6679 13.7593 4.7027 1.3881 16 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.02 0.15 0.47 -0.35 -0.15 -0.48 -0.34 0.00 0.01 0.51 0.00 0.00 -0.03 0.00 0.00 0.16 0.00 0.00 -0.18 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.29 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.17 0.00 0.00 -0.09 0.00 0.00 -0.18 -0.16 0.22 0.28 0.16 -0.22 0.28 0.00 0.00 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